Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF17 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:.6444,.6006,-1.0762;.9479,1.8358,.1974;1.0588,.9829,-1.8508;-.862,1.0157,-.6644;.2971,-.9364,-1.4859;1.3667,-.2989,.3369;-1.5096,-1.4266,.8193;-1.7114,-.5001,.5883;1.0277,2.3136,1.0538;1.2323,1.5815,1.6424;-1.1473,-1.7699,-.0117;.5097,-1.0529,1.3255;.1533,-1.9274,-1.5718;.8185,-2.2696,-.9696;-1.6926,1.2344,-.1438;-1.3236,1.7739,.562;1.433,-.8074,1.1709; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187229/Gau-10617.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187229/" 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/ CONF17 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 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8001 0.9581 1.6159 1.6282 1.8242 0.9838 1.0044 1.005 0.9791 0.976 0.9694 1.8828 0.9614 2.0372 0.9678 0.9604 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 17 11 15 10 13 11 14 14 8 16 16 12 103.0212 78.4944 149.5206 73.9464 120.4487 105.4009 130.6775 96.1867 107.3591 79.2756 164.3218 163.534 160.5282 102.1607 164.6926 100.3935 157.2921 87.1165 101.4599 89.4022 90.5307 100.6709 103.6006 101.7247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 7 7 -1 -2 174.6081 estimate D2E/DX2|estimate D2E/DX2 189.252 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 6 2 3 5 6 2 2 3 3 4 4 6 6 2 3 4 5 1 1 1 1 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 7 7 8 8 11 11 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 9 15 15 17 8 11 15 15 13 13 9 9 9 9 15 15 15 15 11 14 11 14 11 14 11 14 17 17 17 17 10 8 16 12 15 13 4 16 5 14 -168.4109 72.6595 -9.927 -39.3901 -48.1126 -146.5691 101.494 20.8299 43.6669 -45.1802 -161.3887 109.7642 -36.0955 -124.9427 70.0846 -18.7625 90.5361 -175.9188 18.4397 -74.7542 31.292 -61.0638 42.8845 10.8686 -33.9887 63.1976 -0.7167 -101.8305 -33.2118 68.2941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 294.8757079518 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= 3.73D-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) 0.00063 0.00153 0.00265 0.00462 0.00518 0.00711 0.01570 0.02027 0.02674 0.02974 0.03545 0.04035 0.04583 0.04967 0.05259 0.06050 0.06446 0.06889 0.07741 0.07837 0.08108 0.08849 0.09556 0.09906 0.10354 0.12330 0.13844 0.16192 0.17386 0.18199 0.19564 0.20887 0.24615 0.29333 0.43567 0.45385 0.49698 0.51261 0.52036 0.52505 0.54716 0.55140 0.55583 0.56254 0.56845 -2.92361645e-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 3.41723 1.81624 3.26837 3.05892 3.48236 1.86876 1.88043 1.91595 1.85667 1.84879 1.84430 3.60807 1.82878 3.67024 1.83997 1.81787 1.82896 1.85206 1.30585 2.55156 1.25637 2.15314 1.86494 2.30463 1.62375 1.79492 1.40529 2.83796 2.79061 2.80401 1.78912 2.82945 1.74956 2.76900 1.58744 1.80300 1.77465 1.59565 1.75196 1.85980 1.78191 3.02726 3.23707 -3.02239 1.14925 -0.10989 -0.75827 -0.76957 -2.50682 1.81304 0.40003 0.51054 -1.25847 -2.89011 1.62406 -0.67463 -2.44364 1.11583 -0.65319 1.28905 2.95976 0.08283 -1.50493 0.69031 -1.13177 0.73783 0.54735 -0.69043 1.10756 0.12267 -1.64481 -0.47591 1.33567 0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00005 0.00003 -0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00001 -0.00014 -0.00147 -0.00193 0.00004 0.00002 0.00029 0.00015 0.00003 0.00006 -0.00061 0.00003 -0.00126 0.00001 -0.00002 0.00003 -0.00055 -0.00042 0.00052 0.00044 -0.00038 -0.00001 -0.00024 0.00097 0.00044 -0.00008 -0.00015 0.00044 0.00005 0.00009 -0.00011 -0.00013 0.00051 -0.00055 0.00021 0.00067 -0.00053 -0.00002 0.00012 -0.00010 -0.00010 -0.00051 0.00189 0.00229 0.00150 0.00178 -0.00121 -0.00034 -0.00091 -0.00105 0.00063 0.00006 0.00056 -0.00001 0.00052 -0.00005 0.00080 0.00023 -0.00041 -0.00072 0.00009 -0.00082 -0.00206 0.00082 0.00083 0.00029 0.00040 0.00208 -0.00043 -0.00026 -0.00185 -0.00171 0.00041 -0.00001 -0.00027 0.00008 0.00090 -0.00004 0.00005 -0.00002 -0.00010 -0.00006 -0.00001 0.00070 0.00000 0.00028 -0.00001 -0.00000 -0.00001 -0.00009 0.00016 0.00004 -0.00029 0.00007 -0.00001 0.00003 0.00009 -0.00016 0.00014 0.00002 -0.00011 0.00023 0.00006 -0.00010 0.00004 -0.00005 -0.00021 -0.00002 0.00001 0.00001 0.00005 0.00005 -0.00015 0.00027 -0.00004 0.00046 0.00035 -0.00005 0.00048 -0.00021 -0.00018 -0.00025 -0.00041 0.00025 0.00024 -0.00030 -0.00030 -0.00019 -0.00019 -0.00039 -0.00039 0.00015 -0.00025 0.00000 -0.00014 -0.00015 0.00023 0.00028 0.00034 -0.00035 -0.00021 0.00033 0.00027 0.00035 0.00028 0.00020 0.00000 -0.00041 -0.00139 -0.00103 -0.00001 0.00007 0.00027 0.00005 -0.00003 0.00004 0.00009 0.00004 -0.00099 0.00001 -0.00002 0.00002 -0.00065 -0.00026 0.00057 0.00015 -0.00032 -0.00002 -0.00021 0.00105 0.00028 0.00005 -0.00013 0.00033 0.00028 0.00015 -0.00021 -0.00009 0.00046 -0.00076 0.00019 0.00069 -0.00052 0.00003 0.00016 -0.00025 0.00017 -0.00055 0.00235 0.00264 0.00145 0.00227 -0.00142 -0.00052 -0.00116 -0.00146 0.00088 0.00030 0.00026 -0.00032 0.00033 -0.00024 0.00041 -0.00016 -0.00026 -0.00097 0.00010 -0.00096 -0.00221 0.00104 0.00111 0.00063 0.00005 0.00187 -0.00010 0.00001 -0.00150 -0.00143 3.41743 1.81625 3.26795 3.05753 3.48133 1.86875 1.88050 1.91623 1.85672 1.84876 1.84434 3.60816 1.82882 3.66925 1.83998 1.81785 1.82898 1.85141 1.30559 2.55213 1.25652 2.15282 1.86491 2.30443 1.62480 1.79520 1.40535 2.83783 2.79094 2.80429 1.78928 2.82924 1.74948 2.76946 1.58668 1.80320 1.77534 1.59512 1.75200 1.85996 1.78166 3.02743 3.23652 -3.02004 1.15188 -0.10844 -0.75601 -0.77099 -2.50734 1.81188 0.39857 0.51142 -1.25817 -2.88986 1.62374 -0.67430 -2.44389 1.11624 -0.65335 1.28879 2.95879 0.08293 -1.50589 0.68810 -1.13073 0.73894 0.54798 -0.69038 1.10943 0.12257 -1.64480 -0.47741 1.33425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.001456 0.000574 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.444995e-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 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8083 0.9611 1.7295 1.6187 1.8428 0.9889 0.9951 1.0139 0.9825 0.9783 0.976 1.9093 0.9678 1.9422 0.9737 0.962 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 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 17 11 15 10 13 11 14 14 8 16 16 12 106.1152 74.8197 146.1938 71.9846 123.3657 106.853 132.0459 93.034 102.8411 80.5174 162.6031 159.8901 160.6579 102.5092 162.1155 100.2426 158.6522 90.9535 103.3046 101.6802 91.4239 100.38 106.5586 102.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A25 1 5 13 7 -1 173.4493 -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 4 5 6 2 3 5 6 2 2 3 3 4 4 6 6 2 3 4 5 1 1 1 1 11 8 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 7 7 8 8 11 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 9 15 15 17 8 11 15 15 13 9 9 9 9 15 15 15 15 11 14 11 14 11 14 11 14 17 17 17 17 10 8 16 12 15 13 4 16 5 -173.1702 65.8469 -6.2963 -43.4458 -44.0929 -143.6303 103.8797 22.92 29.2517 -72.1053 -165.5913 93.0517 -38.6534 -140.0104 63.9322 -37.4248 73.8569 169.5815 4.7457 -86.2263 39.5518 -64.8459 42.2745 31.3607 -39.5588 63.4587 7.0283 -94.2409 -27.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0162612825 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:.6444,.6006,-1.0763;.9479,1.8359,.1975;1.0588,.9829,-1.8508;-.862,1.0157,-.6644;.2971,-.9364,-1.4859;1.3667,-.2989,.3369;-1.5096,-1.4266,.8193;-1.7114,-.5001,.5883;1.0277,2.3136,1.0538;1.2323,1.5815,1.6425;-1.1473,-1.7699,-.0117;.5097,-1.0529,1.3255;.1533,-1.9274,-1.5718;.8185,-2.2696,-.9696;-1.6926,1.2344,-.1438;-1.3236,1.7739,.562;1.433,-.8074,1.1709; 0.000000 1.800078 0.000000 0.958057 2.221552 0.000000 1.615927 2.165895 2.257918 0.000000 1.628175 3.308006 2.096985 2.414385 0.000000 1.824214 2.179885 2.554199 2.774524 2.207558 0.000000 3.513208 4.131565 4.419548 2.930195 2.969578 3.126948 0.000000 3.087459 3.561106 3.977834 2.142118 2.920097 3.094959 0.976002 0.000000 2.760150 0.983841 3.195089 2.864902 4.188887 2.730188 4.525742 3.954297 0.000000 2.949420 1.494512 3.548438 3.166642 4.123263 2.293110 4.152624 3.756274 0.961423 0.000000 3.156425 4.175555 3.978404 2.875340 2.225823 2.933544 0.969355 1.513547 4.747751 4.430627 0.000000 2.919018 3.131976 3.812507 3.181299 2.821883 1.510081 2.115103 2.404711 3.416919 2.749988 2.246748 0.000000 2.622529 4.233654 3.060712 3.242882 1.005040 2.787048 2.955202 3.190687 5.064049 4.879344 2.037199 3.047334 0.000000 2.877481 4.270090 3.378369 3.702828 1.521822 2.427195 3.054663 3.458194 5.014366 4.671733 2.243135 2.615985 0.960365 0.000000 2.594789 2.729574 3.247716 1.004390 3.236146 3.455663 2.835881 1.882775 3.162144 3.444734 3.056312 3.498710 3.929832 4.389310 0.000000 2.816682 2.301417 3.481885 1.513945 3.763839 3.403662 3.216230 2.306961 2.462082 2.781521 3.594302 3.454661 4.520397 4.825413 0.961983 0.000000 2.766630 2.858310 3.532190 3.458252 2.892378 0.979097 3.027552 3.212711 3.149429 2.443288 2.997130 0.967786 3.227149 2.664087 3.958193 3.825313 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:.3495,-.4636,-1.2726;1.9513,-.467,-.4513;.5576,-.7794,-2.1528;.5244,1.0993,-.9007;-1.2757,-.4856,-1.1782;.1126,-1.3719,.2915;-1.4236,1.1631,1.2872;-.6823,1.575,.804;2.6743,-.4307,.2151;2.2234,-.7989,.9803;-1.9158,.7284,.5742;-.4722,-.7118,1.5174;-2.251,-.5772,-.9533;-2.2343,-1.3023,-.3238;.7016,1.9594,-.4133;1.4998,1.7284,.0713;-.0869,-1.5528,1.2329; 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0.000000 1.808321 0.000000 0.961114 2.271255 0.000000 1.729545 2.150207 2.396564 0.000000 1.618710 3.279440 2.108566 2.430618 0.000000 1.842787 2.145851 2.586879 2.793542 2.243484 0.000000 3.563866 4.085054 4.477963 2.948790 2.956263 3.071128 0.000000 3.184780 3.535486 4.089990 2.174872 2.936963 3.066453 0.978337 0.000000 2.767828 0.988904 3.255008 2.784885 4.141826 2.677220 4.404798 3.838133 0.000000 2.955949 1.501606 3.590026 3.114846 4.076297 2.220765 4.026596 3.641819 0.967751 0.000000 3.187605 4.130405 4.015540 2.882838 2.205824 2.909815 0.975963 1.524227 4.646097 4.330058 0.000000 2.973886 3.103110 3.871858 3.185112 2.864495 1.521273 2.033008 2.335130 3.330828 2.651418 2.230695 0.000000 2.625790 4.213435 3.085651 3.208502 1.013879 2.861940 2.873256 3.128822 5.017829 4.838680 1.942207 3.102736 0.000000 2.957836 4.414323 3.403090 3.831381 1.549919 2.683582 3.183647 3.611531 5.169314 4.847694 2.335393 2.931516 0.961976 0.000000 2.685839 2.665180 3.375802 0.995079 3.248961 3.414576 2.856217 1.909310 2.999152 3.310788 3.070973 3.435145 3.881911 4.520089 0.000000 2.868127 2.196818 3.556467 1.507962 3.758203 3.334064 3.271521 2.373917 2.248946 2.623952 3.631790 3.395724 4.479332 4.981315 0.967843 0.000000 2.788891 2.763803 3.567115 3.435826 2.975303 0.982509 2.958172 3.140124 3.000721 2.262194 3.005111 0.973669 3.372331 3.053737 3.853128 3.682017 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:.2859,-.6894,-1.2817;1.8975,-.5229,-.4786;.4504,-1.126,-2.122;.4959,1.0096,-1.0355;-1.3207,-.6038,-1.1039;.1357,-1.3368,.437;-1.3834,1.2124,1.2278;-.6591,1.6126,.7059;2.6062,-.3363,.1854;2.1757,-.6559,.991;-1.8989,.7405,.5466;-.3998,-.5259,1.6074;-2.2998,-.5532,-.8454;-2.4351,-1.3557,-.3325;.7238,1.8675,-.5857;1.554,1.6223,-.1529;.0679,-1.3583,1.4169; 2.0379848 1.3713550 1.2850608 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 9.91594059e-02 -4.06767109e-01 -1.89170823e-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 0.001618635 0.000866599 0.001071454 -0.000244337 -0.001649206 -0.003763428 0.001593242 0.001086494 -0.002823998 -0.000044496 0.000402831 -0.001109085 0.000605713 0.001355060 -0.001165736 0.000292334 0.001795210 -0.003417880 0.001557022 -0.001167784 0.003570391 -0.002072670 0.002885308 -0.000832891 -0.001821156 0.003390478 0.000884448 0.001960337 -0.002649518 0.003565873 0.000334207 -0.002201713 -0.003931217 -0.003863037 -0.001869821 0.001653717 -0.003474795 -0.001508030 0.000645241 0.003088996 -0.002520369 0.000809866 -0.002343771 -0.002125756 0.000607013 0.000406811 0.003648680 0.002174998 0.002406965 0.000261536 0.002061235 0.003931217 0.002140679 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782905201 -458.300783285097 -0.000000379896 -458.300783242365 0.000000042732 -458.300783319119 -0.000000076754 -458.300783319554 -0.000000000435 -458.300783319663 -0.000000000110 -458.300783319658 0.000000000006 -458.300783320 7 4.568454065282e+02 -1.686293051230e+03 4.753871324606e+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) PT5911.800S Tue Jul 18 13:21:34 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 -1.151713 0.382211 0.242974 0.416510 0.429407 0.350615 -0.694712 0.378921 -0.660798 0.263860 0.302374 0.314171 -0.685864 0.238936 -0.719341 0.272562 -0.680112 -1.00000 -18.96802 -18.96161 -18.96040 -18.96011 -18.95592 -18.91695 -0.86287 -0.85383 -0.84798 -0.84496 -0.83756 -0.76672 -0.37566 -0.36755 -0.36434 -0.36062 -0.35790 -0.28359 -0.25555 -0.25143 -0.24170 -0.23359 -0.21957 -0.16877 -0.16366 -0.15841 -0.15487 -0.15219 -0.12475 -0.12267 0.14686 0.18290 0.19587 0.21239 0.22552 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31347 0.31965 0.32266 0.33875 0.34539 0.34980 0.35548 0.36322 0.36884 0.37933 0.38986 0.39199 0.40075 0.40198 0.42097 0.42919 0.45192 0.46572 0.52589 0.54025 0.56324 0.57500 0.60712 0.65615 0.66995 0.67365 0.68058 0.68403 0.70586 0.73285 0.74665 0.75649 0.78507 0.79938 1.07612 1.09427 1.10888 1.12350 1.13009 1.14849 1.15560 1.16145 1.17093 1.17999 1.19016 1.19141 1.20822 1.22990 1.24646 1.25826 1.26865 1.32969 1.36718 1.40458 1.40877 1.42806 1.43299 1.46229 1.47081 1.50806 1.53041 1.53991 1.54585 1.57988 1.59114 1.61644 1.61837 1.67687 1.70085 1.70971 1.72304 1.75366 1.77326 1.79786 1.84445 1.88313 1.89428 1.92483 1.95573 1.97228 2.07194 2.18408 2.20564 2.22291 2.25922 2.33883 2.39282 2.42430 2.46789 2.57566 2.59519 2.64724 2.68574 2.73004 2.73991 2.80104 2.81924 2.84962 2.86660 2.88860 2.93120 2.95283 3.07066 3.21875 3.25583 3.26498 3.27078 3.27380 3.28319 3.28649 3.30140 3.31233 3.31374 3.32569 3.37529 3.39226 3.46834 3.47825 3.50453 3.52419 3.55480 3.82238 3.85089 3.85900 3.87463 3.93067 4.04091 4.06043 4.06847 4.08172 4.08322 4.11895 5.14410 5.15623 5.16866 5.18908 5.20971 5.24652 5.33435 5.49333 5.52453 5.53946 5.55063 5.59082 5.75308 5.76743 5.79834 5.82744 5.84001 5.87574 50.03598 50.04265 50.04908 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 0.376264 0.244546 0.381387 0.429481 0.342883 -0.716918 0.364863 -0.672692 0.282052 0.350733 0.331234 -0.710768 0.233438 -0.695173 0.290256 -0.686259 -1.00000 -1.31537818e-01 -5.68955683e-01 -2.87631053e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3343 -1.4461 -0.7311 1.6546 -63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623 -7.1210 2.1021 5.0188 4.4432 -0.2652 3.4623 -20.6747 -14.5402 -12.2720 -2.8346 -3.1455 9.1932 14.7156 -1.7283 -6.9719 10.5337 -858.2229 -428.4258 -321.3635 37.3964 -29.4726 10.4628 29.4083 1.5781 14.5292 -170.6699 -182.8843 -140.4499 -16.1030 15.1397 1.3731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 2.62E-9 2.482E-5 -0.2426915,-3.0020222,3.2447137,-3.3024968,-3.8495134,-2.0616892 C01 [X(H11O6)] 0.5213556 -0.1321566 -0.366698 -0.000041499 -0.000063775 -0.000033598 -0.000018289 0.000031934 0.000007412 0.000004523 0.000011670 0.000012920 0.000050706 0.000020982 -0.000016513 0.000004008 0.000038783 0.000015023 -0.000051572 -0.000019333 0.000052582 0.000016000 0.000030782 -0.000018224 -0.000019350 -0.000054052 0.000019882 0.000018432 -0.000005182 -0.000006943 0.000001741 -0.000006731 0.000005367 -0.000005183 0.000019745 -0.000007773 -0.000003155 0.000004362 -0.000011908 0.000017757 -0.000044003 0.000000355 -0.000000486 -0.000000197 -0.000016321 -0.000019757 0.000005465 0.000009004 0.000001615 0.000015132 0.000000153 0.000044510 0.000014418 -0.000011418 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:.7245,.5862,-1.1256;.9245,1.8214,.1799;1.1687,.9422,-1.9;-.8843,1.0244,-.6663;.3,-.9338,-1.4855;1.3604,-.2704,.377;-1.4383,-1.4427,.851;-1.6846,-.5197,.6396;.9082,2.2794,1.0562;1.1447,1.544,1.6392;-1.1023,-1.7728,-.0038;.478,-1.0084,1.3725;.0459,-1.9122,-1.564;.8112,-2.3693,-1.2024;-1.6637,1.2452,-.0885;-1.2372,1.8106,.5711;1.3873,-.675,1.2719; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF17 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:.7245,.5862,-1.1256;.9245,1.8214,.1799;1.1687,.9423,-1.9;-.8843,1.0244,-.6663;.3,-.9338,-1.4854;1.3604,-.2704,.377;-1.4383,-1.4427,.851;-1.6846,-.5197,.6396;.9082,2.2794,1.0562;1.1447,1.544,1.6392;-1.1023,-1.7728,-.0038;.478,-1.0084,1.3725;.0459,-1.9122,-1.564;.8112,-2.3693,-1.2024;-1.6637,1.2452,-.0885;-1.2372,1.8106,.5711;1.3873,-.675,1.2719; Optimization acidity/ CONF17 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/CONF17/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 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 13 17 14 16 1.8083 0.9611 1.7295 1.6187 1.8428 0.9889 0.9951 1.0139 0.9825 0.9783 0.976 1.9093 0.9678 1.9422 0.9737 0.962 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 1 8 7 2 7 5 5 11 4 4 8 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 8 9 11 13 13 13 15 15 15 17 3 4 5 6 4 5 6 5 6 6 9 15 17 11 15 10 13 11 14 14 8 16 16 12 106.1152 74.8197 146.1938 71.9846 123.3657 106.853 132.0459 93.034 102.8411 80.5174 162.6031 159.8901 160.6579 102.5092 162.1155 100.2426 158.6522 90.9535 103.3046 101.6802 91.4239 100.38 106.5586 102.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 13 13 7 7 -1 -2 173.4493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.4706 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 6 2 3 5 6 2 2 3 3 4 4 6 6 2 3 4 5 1 1 1 1 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 6 7 7 8 8 11 11 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 6 6 6 6 9 15 15 17 8 11 15 15 13 13 9 9 9 9 15 15 15 15 11 14 11 14 11 14 11 14 17 17 17 17 10 8 16 12 15 13 4 16 5 14 -173.1702 65.8469 -6.2963 -43.4458 -44.0929 -143.6303 103.8797 22.92 29.2517 -72.1053 -165.5913 93.0517 -38.6534 -140.0104 63.9322 -37.4248 73.8569 169.5815 4.7457 -86.2263 39.5518 -64.8459 42.2745 31.3607 -39.5588 63.4587 7.0283 -94.2409 -27.2677 76.5284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00058 0.00075 0.00082 0.00089 0.00257 0.00377 0.00462 0.00625 0.00680 0.00768 0.00928 0.01033 0.01116 0.01271 0.01526 0.01848 0.02054 0.02402 0.02445 0.02759 0.03095 0.03388 0.03684 0.04562 0.05980 0.08167 0.08643 0.09725 0.09999 0.12641 0.15819 0.16523 0.21146 0.36593 0.40960 0.45082 0.46292 0.47248 0.47510 0.49025 0.51343 0.51824 0.53688 0.53734 Angle between quadratic step and forces= 65.38 degrees. 1 2 3 0.00213606 0.00000419 0.00000000 0.00001217 0.00000159 0.00000159 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 3.41723 1.81624 3.26837 3.05892 3.48236 1.86876 1.88043 1.91595 1.85667 1.84879 1.84430 3.60807 1.82878 3.67024 1.83997 1.81787 1.82896 1.85206 1.30585 2.55156 1.25637 2.15314 1.86494 2.30463 1.62375 1.79492 1.40529 2.83796 2.79061 2.80401 1.78912 2.82945 1.74956 2.76900 1.58744 1.80300 1.77465 1.59565 1.75196 1.85980 1.78191 3.02726 3.23707 -3.02239 1.14925 -0.10989 -0.75827 -0.76957 -2.50682 1.81304 0.40003 0.51054 -1.25847 -2.89011 1.62406 -0.67463 -2.44364 1.11583 -0.65319 1.28905 2.95976 0.08283 -1.50493 0.69031 -1.13177 0.73783 0.54735 -0.69043 1.10756 0.12267 -1.64481 -0.47591 1.33567 0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00005 0.00003 -0.00002 -0.00000 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00514 -0.00000 -0.00338 -0.00233 0.00034 -0.00044 0.00038 0.00041 -0.00009 -0.00020 0.00006 0.00311 0.00011 -0.00125 0.00002 -0.00005 -0.00011 -0.00280 -0.00067 0.00205 -0.00086 -0.00067 0.00038 0.00058 0.00322 -0.00111 0.00110 -0.00116 0.00225 0.00093 0.00032 -0.00124 -0.00020 0.00184 -0.00159 0.00035 0.00277 -0.00081 0.00042 0.00133 -0.00056 0.00008 -0.00081 0.00554 0.00596 0.00234 0.00657 -0.00588 -0.00219 -0.00480 -0.00663 0.00287 0.00035 0.00004 -0.00248 0.00084 -0.00168 -0.00096 -0.00348 0.00029 -0.00443 0.00086 -0.00291 -0.00741 0.00410 0.00534 0.00321 -0.00230 0.00221 0.00203 0.00173 -0.00152 -0.00132 0.00514 -0.00000 -0.00338 -0.00233 0.00034 -0.00044 0.00038 0.00041 -0.00009 -0.00020 0.00006 0.00311 0.00011 -0.00125 0.00002 -0.00005 -0.00011 -0.00280 -0.00067 0.00205 -0.00086 -0.00067 0.00038 0.00057 0.00322 -0.00112 0.00111 -0.00116 0.00225 0.00093 0.00031 -0.00124 -0.00020 0.00184 -0.00159 0.00035 0.00277 -0.00081 0.00043 0.00133 -0.00056 0.00008 -0.00081 0.00554 0.00596 0.00234 0.00657 -0.00588 -0.00220 -0.00480 -0.00663 0.00287 0.00035 0.00004 -0.00248 0.00084 -0.00168 -0.00095 -0.00348 0.00029 -0.00443 0.00086 -0.00291 -0.00741 0.00410 0.00534 0.00321 -0.00230 0.00221 0.00203 0.00173 -0.00152 -0.00132 3.42237 1.81624 3.26499 3.05659 3.48270 1.86832 1.88081 1.91637 1.85658 1.84859 1.84436 3.61119 1.82890 3.66899 1.83999 1.81782 1.82885 1.84926 1.30518 2.55361 1.25551 2.15246 1.86531 2.30521 1.62697 1.79380 1.40640 2.83680 2.79286 2.80494 1.78944 2.82821 1.74936 2.77084 1.58585 1.80336 1.77742 1.59484 1.75239 1.86113 1.78135 3.02734 3.23626 -3.01685 1.15520 -0.10755 -0.75170 -0.77545 -2.50902 1.80824 0.39340 0.51341 -1.25813 -2.89008 1.62157 -0.67379 -2.44533 1.11487 -0.65666 1.28933 2.95532 0.08369 -1.50784 0.68290 -1.12767 0.74317 0.55056 -0.69273 1.10977 0.12470 -1.64309 -0.47743 1.33435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000014 0.006196 0.002138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.687162e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7759904825 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) -0.0162615608 0.000000 1.808321 0.000000 0.961114 2.271255 0.000000 1.729545 2.150207 2.396564 0.000000 1.618710 3.279440 2.108566 2.430618 0.000000 1.842787 2.145851 2.586879 2.793542 2.243484 0.000000 3.563866 4.085054 4.477963 2.948790 2.956263 3.071128 0.000000 3.184780 3.535486 4.089990 2.174872 2.936963 3.066453 0.978337 0.000000 2.767828 0.988904 3.255008 2.784885 4.141826 2.677220 4.404798 3.838133 0.000000 2.955949 1.501606 3.590026 3.114846 4.076297 2.220765 4.026596 3.641819 0.967751 0.000000 3.187605 4.130405 4.015540 2.882838 2.205824 2.909815 0.975963 1.524227 4.646097 4.330058 0.000000 2.973886 3.103110 3.871858 3.185112 2.864495 1.521273 2.033008 2.335130 3.330828 2.651418 2.230695 0.000000 2.625790 4.213435 3.085651 3.208502 1.013879 2.861940 2.873256 3.128822 5.017829 4.838680 1.942207 3.102736 0.000000 2.957836 4.414323 3.403090 3.831381 1.549919 2.683582 3.183647 3.611531 5.169314 4.847694 2.335393 2.931516 0.961976 0.000000 2.685839 2.665180 3.375802 0.995079 3.248961 3.414576 2.856217 1.909310 2.999152 3.310788 3.070973 3.435145 3.881911 4.520089 0.000000 2.868127 2.196818 3.556467 1.507962 3.758203 3.334064 3.271521 2.373917 2.248946 2.623952 3.631790 3.395724 4.479332 4.981315 0.967843 0.000000 2.788891 2.763803 3.567115 3.435826 2.975303 0.982509 2.958172 3.140124 3.000721 2.262194 3.005111 0.973669 3.372331 3.053737 3.853128 3.682017 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:.2859,-.6894,-1.2817;1.8975,-.5229,-.4786;.4504,-1.126,-2.122;.4959,1.0096,-1.0355;-1.3207,-.6038,-1.1039;.1357,-1.3368,.437;-1.3834,1.2124,1.2278;-.6591,1.6126,.7059;2.6062,-.3363,.1854;2.1757,-.6559,.991;-1.8989,.7405,.5466;-.3998,-.5259,1.6074;-2.2998,-.5532,-.8454;-2.4351,-1.3557,-.3325;.7238,1.8675,-.5857;1.554,1.6223,-.1529;.0679,-1.3583,1.4169; 2.0379848 1.3713550 1.2850608 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 -458.300783319664 -458.300783320 1 4.568454072151e+02 -1.686293049141e+03 4.753871296843e+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= 7.89D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.13D-14 3.36D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 8.44D-17 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 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. 62.418 0.989 56.815 -0.189 0.782 55.496 70.626 1.519 67.206 -0.225 1.016 68.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2289.200S Tue Jul 18 13:26:31 2023 -18.96802 -18.96161 -18.96040 -18.96011 -18.95592 -18.91695 -0.86287 -0.85383 -0.84798 -0.84496 -0.83756 -0.76672 -0.37566 -0.36755 -0.36434 -0.36062 -0.35790 -0.28359 -0.25555 -0.25143 -0.24170 -0.23359 -0.21957 -0.16877 -0.16366 -0.15841 -0.15487 -0.15219 -0.12475 -0.12267 0.14686 0.18290 0.19587 0.21239 0.22552 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31347 0.31965 0.32266 0.33875 0.34539 0.34980 0.35548 0.36322 0.36884 0.37933 0.38986 0.39199 0.40075 0.40198 0.42097 0.42919 0.45192 0.46572 0.52589 0.54025 0.56324 0.57500 0.60712 0.65615 0.66995 0.67365 0.68058 0.68403 0.70586 0.73285 0.74665 0.75649 0.78507 0.79938 1.07612 1.09427 1.10888 1.12350 1.13009 1.14849 1.15560 1.16145 1.17093 1.17999 1.19016 1.19141 1.20822 1.22990 1.24646 1.25826 1.26865 1.32969 1.36718 1.40458 1.40877 1.42806 1.43299 1.46229 1.47081 1.50806 1.53041 1.53991 1.54585 1.57988 1.59114 1.61644 1.61837 1.67687 1.70085 1.70971 1.72304 1.75366 1.77326 1.79786 1.84445 1.88313 1.89428 1.92483 1.95573 1.97228 2.07194 2.18408 2.20564 2.22291 2.25922 2.33883 2.39282 2.42430 2.46789 2.57566 2.59519 2.64724 2.68574 2.73004 2.73991 2.80104 2.81924 2.84962 2.86660 2.88860 2.93120 2.95283 3.07066 3.21875 3.25583 3.26498 3.27078 3.27380 3.28319 3.28649 3.30140 3.31233 3.31374 3.32569 3.37529 3.39226 3.46834 3.47825 3.50453 3.52419 3.55480 3.82238 3.85089 3.85900 3.87463 3.93067 4.04091 4.06043 4.06847 4.08172 4.08322 4.11895 5.14410 5.15623 5.16866 5.18908 5.20971 5.24652 5.33435 5.49333 5.52453 5.53946 5.55063 5.59082 5.75308 5.76743 5.79834 5.82744 5.84001 5.87574 50.03598 50.04265 50.04908 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 0.376264 0.244546 0.381387 0.429481 0.342883 -0.716918 0.364863 -0.672692 0.282052 0.350733 0.331234 -0.710768 0.233438 -0.695173 0.290256 -0.686259 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900785 -0.001321 -0.014375 -0.047849 -0.023529 -0.012141 -1.00000 -1.31538051e-01 -5.68955642e-01 -2.87631133e-01 6.24182757e+01 9.88955109e-01 5.68152782e+01 -1.89271966e-01 7.82488346e-01 5.54964071e+01 -4.1054 -0.0010 -0.0006 -0.0003 2.1784 5.7179 61.4482 64.8789 102.3437 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 61.4476 64.8781 102.3436 112.0845 118.0272 134.7676 165.2348 187.7066 214.6961 236.3509 297.9605 306.8772 334.2559 383.3188 442.2187 459.8626 498.0693 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0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.457963e+06 5.660831 13.034545 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3343 -1.4461 -0.7311 1.6546 -63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623 -7.1210 2.1021 5.0188 4.4432 -0.2652 3.4623 -20.6747 -14.5402 -12.2720 -2.8346 -3.1455 9.1932 14.7156 -1.7283 -6.9719 10.5337 -858.2229 -428.4258 -321.3635 37.3964 -29.4726 10.4628 29.4083 1.5781 14.5292 -170.6699 -182.8843 -140.4499 -16.1030 15.1397 1.3731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 1.826E-9 2.481E-5 0.1386093 0.151737 -458.1490463 -458.1481022 -458.2002534 -0.2426911,-3.0020235,3.2447146,-3.3024971,-3.8495118,-2.0616884 C01 [X(H11O6)] 0.5213555 -0.1321568 -0.3666981 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0.0626692 0.4422657 0.4837273 0.0688313 0.037616 0.0839487 0.3153621 0.0081387 -0.0138803 -0.0092837 0.2850208 -0.5183785 -0.1482123 0.176317 -0.1147827 -1.1835542 -0.1743461 0.1821046 -0.1459116 -0.784544 0.1392867 0.0573762 -0.0731428 -0.0137095 0.2857462 0.0275339 -0.0801205 0.0654917 0.293919 -0.8694324 0.16894 0.155571 0.1482555 -0.835338 0.0507482 0.1558513 0.0393117 -0.6925509 0.3643036 -0.0382473 -0.0155866 -0.0028568 0.2937295 -0.0006686 0.0421233 0.0101316 0.2740191 -0.6798071 -0.0024411 -0.0068932 0.0092549 -0.8350258 0.0848605 -0.0086899 0.0684998 -0.8032035 56.6246524|0.5449941|61.750811|-0.6822756|2.2640796|56.3544977 -0.000041513 -0.000063771 -0.000033578 -0.000018291 0.000031927 0.000007393 0.000004534 0.000011677 0.000012903 0.000050699 0.000020985 -0.000016508 0.000004001 0.000038743 0.000015012 -0.000051570 -0.000019342 0.000052597 0.000015989 0.000030774 -0.000018207 -0.000019355 -0.000054033 0.000019881 0.000018431 -0.000005169 -0.000006936 0.000001745 -0.000006740 0.000005375 -0.000005171 0.000019734 -0.000007795 -0.000003128 0.000004370 -0.000011904 0.000017768 -0.000043974 0.000000375 -0.000000491 -0.000000193 -0.000016330 -0.000019749 0.000005460 0.000008997 0.000001616 0.000015134 0.000000156 0.000044484 0.000014418 -0.000011431 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:.7245,.5862,-1.1256;.9245,1.8214,.1799;1.1687,.9422,-1.9;-.8843,1.0244,-.6663;.3,-.9338,-1.4855;1.3604,-.2704,.377;-1.4383,-1.4427,.851;-1.6846,-.5197,.6396;.9082,2.2794,1.0562;1.1447,1.544,1.6392;-1.1023,-1.7728,-.0038;.478,-1.0084,1.3725;.0459,-1.9122,-1.564;.8112,-2.3693,-1.2024;-1.6637,1.2452,-.0885;-1.2372,1.8106,.5711;1.3873,-.675,1.2719; 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:.7245,.5862,-1.1256;.9245,1.8214,.1799;1.1687,.9423,-1.9;-.8843,1.0244,-.6663;.3,-.9338,-1.4854;1.3604,-.2704,.377;-1.4383,-1.4427,.851;-1.6846,-.5197,.6396;.9082,2.2794,1.0562;1.1447,1.544,1.6392;-1.1023,-1.7728,-.0038;.478,-1.0084,1.3725;.0459,-1.9122,-1.564;.8112,-2.3693,-1.2024;-1.6637,1.2452,-.0885;-1.2372,1.8106,.5711;1.3873,-.675,1.2719; 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/ CONF17 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 30 295.7759904825 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) -0.0162615608 0.000000 1.808321 0.000000 0.961114 2.271255 0.000000 1.729545 2.150207 2.396564 0.000000 1.618710 3.279440 2.108566 2.430618 0.000000 1.842787 2.145851 2.586879 2.793542 2.243484 0.000000 3.563866 4.085054 4.477963 2.948790 2.956263 3.071128 0.000000 3.184780 3.535486 4.089990 2.174872 2.936963 3.066453 0.978337 0.000000 2.767828 0.988904 3.255008 2.784885 4.141826 2.677220 4.404798 3.838133 0.000000 2.955949 1.501606 3.590026 3.114846 4.076297 2.220765 4.026596 3.641819 0.967751 0.000000 3.187605 4.130405 4.015540 2.882838 2.205824 2.909815 0.975963 1.524227 4.646097 4.330058 0.000000 2.973886 3.103110 3.871858 3.185112 2.864495 1.521273 2.033008 2.335130 3.330828 2.651418 2.230695 0.000000 2.625790 4.213435 3.085651 3.208502 1.013879 2.861940 2.873256 3.128822 5.017829 4.838680 1.942207 3.102736 0.000000 2.957836 4.414323 3.403090 3.831381 1.549919 2.683582 3.183647 3.611531 5.169314 4.847694 2.335393 2.931516 0.961976 0.000000 2.685839 2.665180 3.375802 0.995079 3.248961 3.414576 2.856217 1.909310 2.999152 3.310788 3.070973 3.435145 3.881911 4.520089 0.000000 2.868127 2.196818 3.556467 1.507962 3.758203 3.334064 3.271521 2.373917 2.248946 2.623952 3.631790 3.395724 4.479332 4.981315 0.967843 0.000000 2.788891 2.763803 3.567115 3.435826 2.975303 0.982509 2.958172 3.140124 3.000721 2.262194 3.005111 0.973669 3.372331 3.053737 3.853128 3.682017 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:.2859,-.6894,-1.2817;1.8975,-.5229,-.4786;.4504,-1.126,-2.122;.4959,1.0096,-1.0355;-1.3207,-.6038,-1.1039;.1357,-1.3368,.437;-1.3834,1.2124,1.2278;-.6591,1.6126,.7059;2.6062,-.3363,.1854;2.1757,-.6559,.991;-1.8989,.7405,.5466;-.3998,-.5259,1.6074;-2.2998,-.5532,-.8454;-2.4351,-1.3557,-.3325;.7238,1.8675,-.5857;1.554,1.6223,-.1529;.0679,-1.3583,1.4169; 2.0379848 1.3713550 1.2850608 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 -458.300783319656 -458.300783320 1 4.568454065031e+02 -1.686293048266e+03 4.753871295212e+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. PT37.200S Tue Jul 18 13:26:36 2023 -18.96802 -18.96161 -18.96040 -18.96011 -18.95592 -18.91695 -0.86287 -0.85383 -0.84798 -0.84496 -0.83756 -0.76672 -0.37566 -0.36755 -0.36434 -0.36062 -0.35790 -0.28359 -0.25555 -0.25143 -0.24170 -0.23359 -0.21957 -0.16877 -0.16366 -0.15841 -0.15487 -0.15219 -0.12475 -0.12267 0.14686 0.18290 0.19587 0.21239 0.22552 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31347 0.31965 0.32266 0.33875 0.34539 0.34980 0.35548 0.36322 0.36884 0.37933 0.38986 0.39199 0.40075 0.40198 0.42097 0.42919 0.45192 0.46572 0.52589 0.54025 0.56324 0.57500 0.60712 0.65615 0.66995 0.67365 0.68058 0.68403 0.70586 0.73285 0.74665 0.75649 0.78507 0.79938 1.07612 1.09427 1.10888 1.12350 1.13009 1.14849 1.15560 1.16145 1.17093 1.17999 1.19016 1.19141 1.20822 1.22990 1.24646 1.25826 1.26865 1.32969 1.36718 1.40458 1.40877 1.42806 1.43299 1.46229 1.47081 1.50806 1.53041 1.53991 1.54585 1.57988 1.59114 1.61644 1.61837 1.67687 1.70085 1.70971 1.72304 1.75366 1.77326 1.79786 1.84445 1.88313 1.89428 1.92483 1.95573 1.97228 2.07194 2.18408 2.20564 2.22291 2.25922 2.33883 2.39282 2.42430 2.46789 2.57566 2.59519 2.64724 2.68574 2.73004 2.73991 2.80104 2.81924 2.84962 2.86660 2.88860 2.93120 2.95283 3.07066 3.21875 3.25583 3.26498 3.27078 3.27380 3.28319 3.28649 3.30140 3.31233 3.31374 3.32569 3.37529 3.39226 3.46834 3.47825 3.50453 3.52419 3.55480 3.82238 3.85089 3.85900 3.87463 3.93067 4.04091 4.06043 4.06847 4.08172 4.08322 4.11895 5.14410 5.15623 5.16866 5.18908 5.20971 5.24652 5.33435 5.49333 5.52453 5.53946 5.55063 5.59082 5.75308 5.76743 5.79834 5.82744 5.84001 5.87574 50.03598 50.04265 50.04908 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 0.376264 0.244546 0.381387 0.429481 0.342883 -0.716918 0.364863 -0.672692 0.282052 0.350733 0.331234 -0.710768 0.233438 -0.695173 0.290256 -0.686259 -1.00000 -0.3343 -1.4461 -0.7311 1.6546 -63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623 -7.1210 2.1021 5.0188 4.4432 -0.2652 3.4623 -20.6747 -14.5403 -12.2720 -2.8346 -3.1455 9.1932 14.7156 -1.7283 -6.9719 10.5337 -858.2229 -428.4258 -321.3635 37.3964 -29.4726 10.4628 29.4083 1.5781 14.5292 -170.6699 -182.8843 -140.4499 -16.1030 15.1397 1.3731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007833 RMSD=2.374e-09 Dipole=0.5213555,-0.1321566,-0.3666977 Quadrupole=-0.2426918,-3.0020216,3.2447135,-3.3024965,-3.8495139,-2.0616895 PG=C01 [X(H11O6)] 0 0.7245266423 0.5862236872 -1.1255735012 0 0.9245236357 1.8214126274 0.1799283433 0 1.1686702957 0.94224965 -1.8999905346 0 -0.8843364211 1.0243702649 -0.6663215331 0 0.2999507642 -0.9337917211 -1.4854500231 0 1.3604085596 -0.2704419516 0.3769717986 0 -1.4383491229 -1.4426650881 0.8509692635 0 -1.6845899913 -0.5197146799 0.6396129348 0 0.9082287989 2.2793879317 1.0562417537 0 1.14470243 1.5439822574 1.6391661328 0 -1.1022987591 -1.772818382 -0.0037656444 0 0.4780214874 -1.0083615045 1.3725319433 0 0.0458918419 -1.9121739299 -1.5640237511 0 0.8111738441 -2.3693435359 -1.202448316 0 -1.6637466135 1.2452078321 -0.0884520791 0 -1.2371586402 1.8106486017 0.5711077135 0 1.3872903191 -0.6749830794 1.2719285243 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:.7245,.5862,-1.1256;.9245,1.8214,.1799;1.1687,.9423,-1.9;-.8843,1.0244,-.6663;.3,-.9338,-1.4854;1.3604,-.2704,.377;-1.4383,-1.4427,.851;-1.6846,-.5197,.6396;.9082,2.2794,1.0562;1.1447,1.544,1.6392;-1.1023,-1.7728,-.0038;.478,-1.0084,1.3725;.0459,-1.9122,-1.564;.8112,-2.3693,-1.2024;-1.6637,1.2452,-.0885;-1.2372,1.8106,.5711;1.3873,-.675,1.2719; 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/ CONF17 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 30 295.7759904825 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) -0.0162615608 0.000000 1.808321 0.000000 0.961114 2.271255 0.000000 1.729545 2.150207 2.396564 0.000000 1.618710 3.279440 2.108566 2.430618 0.000000 1.842787 2.145851 2.586879 2.793542 2.243484 0.000000 3.563866 4.085054 4.477963 2.948790 2.956263 3.071128 0.000000 3.184780 3.535486 4.089990 2.174872 2.936963 3.066453 0.978337 0.000000 2.767828 0.988904 3.255008 2.784885 4.141826 2.677220 4.404798 3.838133 0.000000 2.955949 1.501606 3.590026 3.114846 4.076297 2.220765 4.026596 3.641819 0.967751 0.000000 3.187605 4.130405 4.015540 2.882838 2.205824 2.909815 0.975963 1.524227 4.646097 4.330058 0.000000 2.973886 3.103110 3.871858 3.185112 2.864495 1.521273 2.033008 2.335130 3.330828 2.651418 2.230695 0.000000 2.625790 4.213435 3.085651 3.208502 1.013879 2.861940 2.873256 3.128822 5.017829 4.838680 1.942207 3.102736 0.000000 2.957836 4.414323 3.403090 3.831381 1.549919 2.683582 3.183647 3.611531 5.169314 4.847694 2.335393 2.931516 0.961976 0.000000 2.685839 2.665180 3.375802 0.995079 3.248961 3.414576 2.856217 1.909310 2.999152 3.310788 3.070973 3.435145 3.881911 4.520089 0.000000 2.868127 2.196818 3.556467 1.507962 3.758203 3.334064 3.271521 2.373917 2.248946 2.623952 3.631790 3.395724 4.479332 4.981315 0.967843 0.000000 2.788891 2.763803 3.567115 3.435826 2.975303 0.982509 2.958172 3.140124 3.000721 2.262194 3.005111 0.973669 3.372331 3.053737 3.853128 3.682017 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:.2859,-.6894,-1.2817;1.8975,-.5229,-.4786;.4504,-1.126,-2.122;.4959,1.0096,-1.0355;-1.3207,-.6038,-1.1039;.1357,-1.3368,.437;-1.3834,1.2124,1.2278;-.6591,1.6126,.7059;2.6062,-.3363,.1854;2.1757,-.6559,.991;-1.8989,.7405,.5466;-.3998,-.5259,1.6074;-2.2998,-.5532,-.8454;-2.4351,-1.3557,-.3325;.7238,1.8675,-.5857;1.554,1.6223,-.1529;.0679,-1.3583,1.4169; 2.0379848 1.3713550 1.2850608 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 -458.300783319655 -458.300783320 1 4.568454065031e+02 -1.686293048266e+03 4.753871295212e+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. PT446.900S Tue Jul 18 13:27:40 2023 -18.96802 -18.96161 -18.96040 -18.96011 -18.95592 -18.91695 -0.86287 -0.85383 -0.84798 -0.84496 -0.83756 -0.76672 -0.37566 -0.36755 -0.36434 -0.36062 -0.35790 -0.28359 -0.25555 -0.25143 -0.24170 -0.23359 -0.21957 -0.16877 -0.16366 -0.15841 -0.15487 -0.15219 -0.12475 -0.12267 0.14686 0.18290 0.19587 0.21239 0.22552 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31347 0.31965 0.32266 0.33875 0.34539 0.34980 0.35548 0.36322 0.36884 0.37933 0.38986 0.39199 0.40075 0.40198 0.42097 0.42919 0.45192 0.46572 0.52589 0.54025 0.56324 0.57500 0.60712 0.65615 0.66995 0.67365 0.68058 0.68403 0.70586 0.73285 0.74665 0.75649 0.78507 0.79938 1.07612 1.09427 1.10888 1.12350 1.13009 1.14849 1.15560 1.16145 1.17093 1.17999 1.19016 1.19141 1.20822 1.22990 1.24646 1.25826 1.26865 1.32969 1.36718 1.40458 1.40877 1.42806 1.43299 1.46229 1.47081 1.50806 1.53041 1.53991 1.54585 1.57988 1.59114 1.61644 1.61837 1.67687 1.70085 1.70971 1.72304 1.75366 1.77326 1.79786 1.84445 1.88313 1.89428 1.92483 1.95573 1.97228 2.07194 2.18408 2.20564 2.22291 2.25922 2.33883 2.39282 2.42430 2.46789 2.57566 2.59519 2.64724 2.68574 2.73004 2.73991 2.80104 2.81924 2.84962 2.86660 2.88860 2.93120 2.95283 3.07066 3.21875 3.25583 3.26498 3.27078 3.27380 3.28319 3.28649 3.30140 3.31233 3.31374 3.32569 3.37529 3.39226 3.46834 3.47825 3.50453 3.52419 3.55480 3.82238 3.85089 3.85900 3.87463 3.93067 4.04091 4.06043 4.06847 4.08172 4.08322 4.11895 5.14410 5.15623 5.16866 5.18908 5.20971 5.24652 5.33435 5.49333 5.52453 5.53946 5.55063 5.59082 5.75308 5.76743 5.79834 5.82744 5.84001 5.87574 50.03598 50.04265 50.04908 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 0.376264 0.244546 0.381387 0.429481 0.342883 -0.716918 0.364863 -0.672692 0.282052 0.350733 0.331234 -0.710768 0.233438 -0.695173 0.290256 -0.686259 -1.00000 -0.3343 -1.4461 -0.7311 1.6546 -63.8547 -54.6316 -51.7149 4.4432 -0.2652 3.4623 -7.1210 2.1021 5.0188 4.4432 -0.2652 3.4623 -20.6747 -14.5403 -12.2720 -2.8346 -3.1455 9.1932 14.7156 -1.7283 -6.9719 10.5337 -858.2229 -428.4258 -321.3635 37.3964 -29.4726 10.4628 29.4083 1.5781 14.5292 -170.6699 -182.8843 -140.4499 -16.1030 15.1397 1.3731 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007833 RMSD=2.374e-09 Dipole=0.5213555,-0.1321566,-0.3666977 Quadrupole=-0.2426918,-3.0020216,3.2447135,-3.3024965,-3.8495139,-2.0616895 PG=C01 [X(H11O6)] 0 0.7245266423 0.5862236872 -1.1255735012 0 0.9245236357 1.8214126274 0.1799283433 0 1.1686702957 0.94224965 -1.8999905346 0 -0.8843364211 1.0243702649 -0.6663215331 0 0.2999507642 -0.9337917211 -1.4854500231 0 1.3604085596 -0.2704419516 0.3769717986 0 -1.4383491229 -1.4426650881 0.8509692635 0 -1.6845899913 -0.5197146799 0.6396129348 0 0.9082287989 2.2793879317 1.0562417537 0 1.14470243 1.5439822574 1.6391661328 0 -1.1022987591 -1.772818382 -0.0037656444 0 0.4780214874 -1.0083615045 1.3725319433 0 0.0458918419 -1.9121739299 -1.5640237511 0 0.8111738441 -2.3693435359 -1.202448316 0 -1.6637466135 1.2452078321 -0.0884520791 0 -1.2371586402 1.8106486017 0.5711077135 0 1.3872903191 -0.6749830794 1.2719285243 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:.7245,.5862,-1.1256;.9245,1.8214,.1799;1.1687,.9423,-1.9;-.8843,1.0244,-.6663;.3,-.9338,-1.4854;1.3604,-.2704,.377;-1.4383,-1.4427,.851;-1.6846,-.5197,.6396;.9082,2.2794,1.0562;1.1447,1.544,1.6392;-1.1023,-1.7728,-.0038;.478,-1.0084,1.3725;.0459,-1.9122,-1.564;.8112,-2.3693,-1.2024;-1.6637,1.2452,-.0885;-1.2372,1.8106,.5711;1.3873,-.675,1.2719; 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/ CONF17 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 30 295.7759904825 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) -0.0162615608 0.000000 1.808321 0.000000 0.961114 2.271255 0.000000 1.729545 2.150207 2.396564 0.000000 1.618710 3.279440 2.108566 2.430618 0.000000 1.842787 2.145851 2.586879 2.793542 2.243484 0.000000 3.563866 4.085054 4.477963 2.948790 2.956263 3.071128 0.000000 3.184780 3.535486 4.089990 2.174872 2.936963 3.066453 0.978337 0.000000 2.767828 0.988904 3.255008 2.784885 4.141826 2.677220 4.404798 3.838133 0.000000 2.955949 1.501606 3.590026 3.114846 4.076297 2.220765 4.026596 3.641819 0.967751 0.000000 3.187605 4.130405 4.015540 2.882838 2.205824 2.909815 0.975963 1.524227 4.646097 4.330058 0.000000 2.973886 3.103110 3.871858 3.185112 2.864495 1.521273 2.033008 2.335130 3.330828 2.651418 2.230695 0.000000 2.625790 4.213435 3.085651 3.208502 1.013879 2.861940 2.873256 3.128822 5.017829 4.838680 1.942207 3.102736 0.000000 2.957836 4.414323 3.403090 3.831381 1.549919 2.683582 3.183647 3.611531 5.169314 4.847694 2.335393 2.931516 0.961976 0.000000 2.685839 2.665180 3.375802 0.995079 3.248961 3.414576 2.856217 1.909310 2.999152 3.310788 3.070973 3.435145 3.881911 4.520089 0.000000 2.868127 2.196818 3.556467 1.507962 3.758203 3.334064 3.271521 2.373917 2.248946 2.623952 3.631790 3.395724 4.479332 4.981315 0.967843 0.000000 2.788891 2.763803 3.567115 3.435826 2.975303 0.982509 2.958172 3.140124 3.000721 2.262194 3.005111 0.973669 3.372331 3.053737 3.853128 3.682017 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:.2859,-.6894,-1.2817;1.8975,-.5229,-.4786;.4504,-1.126,-2.122;.4959,1.0096,-1.0355;-1.3207,-.6038,-1.1039;.1357,-1.3368,.437;-1.3834,1.2124,1.2278;-.6591,1.6126,.7059;2.6062,-.3363,.1854;2.1757,-.6559,.991;-1.8989,.7405,.5466;-.3998,-.5259,1.6074;-2.2998,-.5532,-.8454;-2.4351,-1.3557,-.3325;.7238,1.8675,-.5857;1.554,1.6223,-.1529;.0679,-1.3583,1.4169; 2.0379848 1.3713550 1.2850608 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 -458.304605915544 -458.319475338425 -0.014869422881 -458.319606051121 -0.000130712696 -458.319761692802 -0.000155641681 -458.319790724398 -0.000029031596 -458.319791587494 -0.000000863096 -458.319791821824 -0.000000234330 -458.319791827623 -0.000000005799 -458.319791827694 -0.000000000070 -458.319791827760 -0.000000000067 -458.319791828 10 4.567758431584e+02 -1.686437948268e+03 4.755825843604e+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. PT816.300S Tue Jul 18 13:29:22 2023 -18.96553 -18.95944 -18.95830 -18.95827 -18.95299 -18.91330 -0.85868 -0.84964 -0.84395 -0.84072 -0.83332 -0.76247 -0.37139 -0.36385 -0.36026 -0.35643 -0.35396 -0.28029 -0.25413 -0.25015 -0.24066 -0.23218 -0.21732 -0.16689 -0.16179 -0.15680 -0.15294 -0.15025 -0.12128 -0.11911 0.14766 0.18273 0.19514 0.21105 0.22451 0.24305 0.25031 0.25610 0.25853 0.28468 0.29267 0.29681 0.31063 0.31680 0.32081 0.33586 0.34457 0.35064 0.35299 0.36115 0.36768 0.37878 0.38812 0.38968 0.39693 0.40222 0.42121 0.42360 0.44287 0.45856 0.51119 0.52746 0.54308 0.56422 0.59173 0.62204 0.63791 0.64681 0.65364 0.66042 0.66511 0.67339 0.69293 0.70968 0.71974 0.73106 0.74040 0.75847 0.77314 0.78306 0.80391 0.83447 0.87216 0.87978 0.90864 0.92672 0.95038 0.95963 0.97248 0.98187 1.00559 1.01044 1.02097 1.04119 1.04363 1.05165 1.05414 1.06971 1.08510 1.09075 1.10478 1.11292 1.12112 1.12327 1.14295 1.15410 1.15750 1.16959 1.17090 1.18872 1.19552 1.20470 1.22245 1.23726 1.25147 1.26084 1.26714 1.28796 1.29836 1.30817 1.33341 1.34506 1.36404 1.39189 1.41371 1.44448 1.45162 1.46490 1.48216 1.49795 1.50928 1.52072 1.54815 1.57254 1.58991 1.60912 1.62385 1.63397 1.64414 1.67279 1.71086 1.71972 1.73244 1.74186 1.78305 1.79335 1.81590 1.83055 1.91625 1.93464 2.02095 2.03252 2.08311 2.11196 2.12004 2.16625 2.18378 2.21911 2.26702 2.31980 2.38738 2.49545 2.64524 2.80733 2.83273 2.84105 2.87906 2.89065 2.91885 2.96198 2.98678 3.00259 3.04717 3.12853 3.23439 3.24264 3.26713 3.29363 3.34162 3.35836 3.37212 3.41652 3.42443 3.44251 3.47499 3.49924 3.54927 3.55044 3.56299 3.58366 3.60382 3.61262 3.62831 3.63204 3.67089 3.68237 3.69823 3.70650 3.71544 3.73929 3.75250 3.75637 3.78401 3.90741 3.98251 4.04367 4.06585 4.11178 4.12817 4.15973 4.20244 4.23724 4.27003 4.27541 4.29574 4.29875 4.32021 4.32927 4.35239 4.38867 4.44795 4.46750 4.49166 4.54437 4.57381 4.61053 4.79736 4.81417 4.85544 4.89883 4.91391 4.95650 4.97218 5.03742 5.07489 5.09694 5.13547 5.15995 5.16593 5.17035 5.17383 5.18485 5.25700 5.29931 5.31183 5.32405 5.33280 5.34608 5.35759 5.37392 5.39170 5.40593 5.42327 5.42776 5.43865 5.44908 5.47732 5.48854 5.51767 5.52457 5.56485 5.58077 5.58863 5.59346 5.61088 5.61807 5.63009 5.64105 5.67183 5.72003 5.72900 5.74521 5.75817 5.76245 5.76919 5.77801 5.78838 5.80046 5.82715 5.86167 5.86941 5.90259 5.96129 5.96823 6.06018 6.11440 7.02451 7.09136 7.11702 7.13701 7.14731 7.17895 7.18466 7.19941 7.21109 7.22891 7.30889 14.48832 14.50120 14.51658 14.51943 14.52425 14.53197 14.53696 14.53943 14.54612 14.55360 14.57886 14.58852 14.58944 14.59705 14.60793 14.62874 14.68784 14.71860 14.79070 14.80029 14.81657 14.82215 14.83349 14.86038 15.15541 15.20793 15.24660 15.25281 15.25831 15.26510 50.16080 50.17275 50.18428 50.19208 50.20592 50.30084 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 -1.099040 0.441335 0.191094 0.418269 0.511707 0.382399 -0.717887 0.366810 -0.731193 0.281709 0.336412 0.335702 -0.721881 0.200391 -0.721699 0.273028 -0.747156 -1.00000 -0.3412 -1.2716 -0.6108 1.4514 -62.8446 -54.1277 -51.1242 4.1896 -0.2176 3.1838 -6.8125 1.9045 4.9080 4.1896 -0.2176 3.1838 -19.4695 -13.5433 -10.9209 -2.6031 -2.5048 8.7575 13.6577 -1.4475 -6.2576 10.2658 -841.4889 -423.7025 -318.7032 35.9120 -27.5000 10.3898 26.9141 1.3150 13.8006 -171.3239 -180.8687 -138.4383 -15.5694 14.2170 0.2024 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF17 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197918 RMSD=3.339e-09 Dipole=0.4547011,-0.1376183,-0.3168053 Quadrupole=-0.2845124,-2.8859825,3.1704949,-3.1401308,-3.5671645,-2.0005543 PG=C01 [X(H11O6)] 0 0.7245266423 0.5862236872 -1.1255735012 0 0.9245236357 1.8214126274 0.1799283433 0 1.1686702957 0.94224965 -1.8999905346 0 -0.8843364211 1.0243702649 -0.6663215331 0 0.2999507642 -0.9337917211 -1.4854500231 0 1.3604085596 -0.2704419516 0.3769717986 0 -1.4383491229 -1.4426650881 0.8509692635 0 -1.6845899913 -0.5197146799 0.6396129348 0 0.9082287989 2.2793879317 1.0562417537 0 1.14470243 1.5439822574 1.6391661328 0 -1.1022987591 -1.772818382 -0.0037656444 0 0.4780214874 -1.0083615045 1.3725319433 0 0.0458918419 -1.9121739299 -1.5640237511 0 0.8111738441 -2.3693435359 -1.202448316 0 -1.6637466135 1.2452078321 -0.0884520791 0 -1.2371586402 1.8106486017 0.5711077135 0 1.3872903191 -0.6749830794 1.2719285243