Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF40 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:.5821,-.1378,-1.3755;1.4893,.3961,1.4667;.6722,-.2231,-2.3243;-.3642,.9498,-.7057;.1967,-1.3752,-.4425;1.808,.5206,-.7036;-2.7617,-.4703,-.6881;-2.268,.3144,-.3629;.773,.0925,2.048;.4665,-.7165,1.6006;-2.1832,-.7754,-1.3905;2.0448,1.9156,-.1001;-.1559,-1.9862,.2751;-1.0891,-1.7519,.3048;-.9399,1.4885,-.0766;-.5837,1.2249,.7839;2.4694,1.0564,-.1439; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187239/Gau-12305.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187239/" 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/ CONF40 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 2 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9568 1.5897 1.5969 1.5453 0.9712 1.9976 1.0087 1.0063 1.0187 0.9825 0.9597 1.7957 0.974 1.9381 0.9593 0.9627 0.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 8 7 2 9 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 2 7 8 9 10 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 17 11 15 10 13 10 14 14 8 16 16 6 12 12 122.3325 122.2051 113.2312 98.0628 89.8606 105.5223 161.407 101.1438 161.207 102.517 163.6155 88.709 102.3467 97.5164 88.4766 101.481 103.6404 87.1687 92.4138 102.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 1 1 1 1 1 1 4 5 6 4 5 6 15 13 17 15 13 17 2 2 9 2 2 9 -1 -1 -1 -2 -2 -2 168.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.9997 171.78 189.2576 168.8238 188.8687 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 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 17 9 9 11 7 7 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 8 8 9 10 10 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 17 17 8 15 15 10 13 13 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 10 6 12 15 4 16 13 5 14 168.174 -95.0792 -57.054 39.6928 33.5561 130.3028 81.8194 -174.6895 -53.7833 49.7078 -159.2697 -55.7786 -170.923 97.4786 65.0858 -26.5126 -31.9962 -123.5946 61.8572 -32.8714 69.0836 -15.7597 4.4086 -97.0371 -50.348 19.8123 -82.4719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 294.5620151628 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= 3.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 33 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00316 0.00379 0.00507 0.00624 0.00732 0.01034 0.01749 0.02060 0.02182 0.02400 0.02888 0.03650 0.04102 0.04651 0.05250 0.05575 0.05918 0.06218 0.06742 0.08120 0.09089 0.09239 0.09727 0.10030 0.10599 0.13237 0.16697 0.18189 0.20696 0.22461 0.26175 0.28098 0.40691 0.45075 0.47365 0.50282 0.51304 0.53223 0.54695 0.54921 0.55900 0.56011 0.57526 1.05855 -1.51996998e-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 1.81625 3.48339 3.26496 3.05550 1.84437 3.66776 1.85653 1.88083 1.91648 1.82881 1.86831 4.27124 1.84833 3.61533 1.81778 1.82884 1.84000 2.30527 2.15143 1.86614 1.79450 1.40732 1.62623 2.77132 1.74920 2.31244 1.78988 2.82596 1.59378 1.75232 1.86138 1.30884 1.78128 1.79336 1.58586 1.77890 1.80355 2.91206 3.05012 3.02754 3.38957 2.80499 3.23559 2.69995 -1.72231 -0.74704 1.11389 0.66800 2.52893 1.66856 -2.81546 -1.18035 0.61882 -2.78920 -0.99003 -2.89048 1.61966 1.11407 -0.65898 -0.67549 -2.44853 1.10908 -0.47373 1.33836 -0.13946 0.23383 -1.49877 -0.69539 0.12635 -1.64107 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00000 0.00006 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00016 0.00023 0.00001 0.00008 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00055 0.00004 -0.00053 0.00002 -0.00001 0.00000 -0.00014 0.00001 -0.00010 0.00013 -0.00004 0.00018 -0.00001 0.00011 -0.00031 -0.00016 0.00023 0.00022 0.00002 -0.00011 -0.00001 -0.00003 -0.00004 0.00001 -0.00037 -0.00012 0.00007 -0.00037 -0.00025 -0.00006 -0.00022 0.00030 0.00003 -0.00008 0.00003 -0.00008 -0.00000 -0.00012 -0.00004 -0.00009 -0.00009 -0.00014 -0.00024 -0.00029 0.00010 0.00049 0.00029 0.00069 0.00020 0.00060 0.00088 -0.00133 -0.00148 -0.00039 0.00042 0.00045 0.00014 -0.00001 -0.00009 0.00001 -0.00031 0.00002 0.00026 0.00001 -0.00006 0.00002 -0.00000 -0.00004 0.00003 -0.00003 -0.00133 0.00006 -0.00087 0.00001 0.00002 0.00001 -0.00004 0.00006 -0.00026 -0.00004 0.00009 0.00028 0.00009 -0.00003 0.00018 -0.00003 0.00029 0.00044 0.00002 -0.00025 0.00011 0.00004 0.00067 -0.00002 -0.00007 0.00001 -0.00008 -0.00065 -0.00011 0.00009 -0.00017 0.00004 -0.00034 -0.00060 -0.00030 -0.00056 -0.00022 -0.00047 -0.00015 0.00054 -0.00013 0.00056 -0.00044 0.00025 0.00001 0.00010 0.00004 0.00012 0.00014 0.00022 -0.00011 -0.00023 -0.00023 -0.00032 0.00039 0.00049 0.00003 0.00026 0.00012 0.00001 -0.00029 0.00018 0.00049 0.00002 0.00002 0.00003 -0.00002 -0.00006 0.00004 0.00002 -0.00078 0.00010 -0.00140 0.00003 0.00001 0.00001 -0.00017 0.00008 -0.00036 0.00008 0.00005 0.00046 0.00008 0.00008 -0.00013 -0.00019 0.00052 0.00067 0.00004 -0.00036 0.00010 0.00001 0.00063 -0.00001 -0.00044 -0.00011 -0.00001 -0.00102 -0.00035 0.00003 -0.00039 0.00034 -0.00031 -0.00068 -0.00027 -0.00064 -0.00022 -0.00059 -0.00020 0.00045 -0.00022 0.00042 -0.00068 -0.00004 0.00011 0.00059 0.00033 0.00082 0.00034 0.00082 0.00077 -0.00157 -0.00171 -0.00071 0.00081 0.00093 0.00017 0.00025 0.00003 1.81626 3.48310 3.26513 3.05598 1.84439 3.66778 1.85656 1.88081 1.91642 1.82885 1.86834 4.27046 1.84844 3.61393 1.81781 1.82885 1.84001 2.30509 2.15151 1.86577 1.79459 1.40737 1.62669 2.77141 1.74928 2.31231 1.78969 2.82648 1.59445 1.75236 1.86101 1.30894 1.78129 1.79399 1.58585 1.77846 1.80344 2.91204 3.04910 3.02718 3.38960 2.80461 3.23593 2.69964 -1.72299 -0.74731 1.11325 0.66778 2.52834 1.66836 -2.81501 -1.18057 0.61925 -2.78988 -0.99006 -2.89037 1.62026 1.11440 -0.65816 -0.67515 -2.44771 1.10985 -0.47529 1.33665 -0.14017 0.23465 -1.49784 -0.69522 0.12660 -1.64103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.001693 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.035819e-08 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 2 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9611 1.8433 1.7277 1.6169 0.976 1.9409 0.9824 0.9953 1.0142 0.9678 0.9887 2.2602 0.9781 1.9132 0.9619 0.9678 0.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 9 8 7 2 9 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 2 7 8 9 10 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 17 11 15 10 13 10 14 14 8 16 16 6 12 12 132.082 123.2681 106.9217 102.8175 80.6336 93.1761 158.7852 100.2218 132.4932 102.5528 161.9154 91.3168 100.4006 106.649 74.9911 102.0599 102.7522 90.8629 101.9237 103.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A21 A22 A23 A24 A25 1 1 1 1 1 4 5 6 4 5 15 13 17 15 13 2 2 9 2 2 -1 -1 -1 -2 -2 166.8485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7592 173.4652 194.208 160.7143 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 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 17 9 9 11 7 7 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 8 8 9 10 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 17 17 8 15 15 10 13 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 10 6 12 15 4 16 13 5 154.6957 -98.681 -42.8022 63.821 38.2737 144.897 95.6012 -161.3138 -67.6291 35.4559 -159.8093 -56.7243 -165.6121 92.7999 63.8315 -37.7565 -38.7025 -140.2906 63.5457 -27.1425 76.6823 -7.9904 13.3976 -85.8734 -39.843 7.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0161693683 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:.5821,-.1378,-1.3755;1.4893,.3961,1.4666;.6722,-.2231,-2.3243;-.3642,.9498,-.7057;.1967,-1.3752,-.4426;1.808,.5206,-.7036;-2.7617,-.4704,-.6881;-2.268,.3144,-.3629;.773,.0925,2.048;.4665,-.7165,1.6006;-2.1832,-.7754,-1.3905;2.0448,1.9155,-.1001;-.1559,-1.9862,.2751;-1.0891,-1.7519,.3048;-.9399,1.4885,-.0766;-.5837,1.2249,.7838;2.4694,1.0564,-.1439; 0.000000 3.030823 0.000000 0.956801 3.927067 0.000000 1.589713 2.908857 2.251590 0.000000 1.596900 2.907430 2.257027 2.406118 0.000000 1.545262 2.197073 2.114161 2.214288 2.501732 0.000000 3.429900 4.843983 3.811804 2.786554 3.103327 4.675956 0.000000 3.058266 4.179810 3.574996 2.036050 2.989185 4.095425 0.982498 0.000000 3.436581 0.971181 4.384796 3.100226 2.947732 2.970859 4.505211 3.887046 0.000000 3.034030 1.517174 3.961046 2.964045 2.163558 2.939286 3.964756 3.520631 0.973969 0.000000 2.837967 4.798222 3.054612 2.598861 2.630991 4.252270 0.959694 1.500261 4.616906 3.996331 0.000000 2.825322 2.252140 3.377095 2.665149 3.789691 1.538233 5.398208 4.607923 3.091172 3.508695 5.175218 0.000000 2.585679 3.130692 3.248204 3.102504 1.006307 3.331479 3.164760 3.187562 2.885620 1.938095 2.889702 4.495238 0.000000 2.867388 3.551334 3.514457 2.974221 1.534171 3.817700 2.329286 2.470832 3.147745 2.274000 2.241539 4.841061 0.962674 0.000000 2.578518 3.078273 3.252797 1.008665 3.102623 2.980122 2.744095 1.795661 3.065380 3.106835 2.897883 3.015187 3.579351 3.266203 0.000000 2.806956 2.334625 3.651622 1.530579 2.978792 2.903281 3.127922 2.231753 2.172792 2.353439 3.359666 2.857897 3.279123 3.057164 0.967809 0.000000 2.550460 1.997599 3.101777 2.890766 3.341710 1.018707 5.476419 4.800117 2.934475 3.193400 5.153303 0.959329 4.040383 4.555325 3.437204 3.195384 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:.2023,-.7708,1.2443;1.8226,.8628,-.7285;.0541,-1.353,1.989;-.1991,-1.171,-.2409;-.3296,.7348,1.2221;1.6855,-.6917,.8182;-2.8513,-.3162,-.2502;-2.0839,-.6228,-.7816;1.192,1.426,-1.2061;.5643,1.6807,-.5063;-2.56,-.5328,.6382;2.4607,-1.2686,-.3787;-.687,1.642,.9733;-1.4748,1.421,.4662;-.4325,-1.1735,-1.2222;.0042,-.365,-1.5261;2.5834,-.6443,.3394; 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0.000000 3.183364 0.000000 0.961116 4.011991 0.000000 1.843331 2.907947 2.587724 0.000000 1.727742 2.882536 2.393880 2.792138 0.000000 1.616899 2.203378 2.107784 2.245463 2.430845 0.000000 2.769869 4.647492 3.254449 2.676837 2.785252 4.143585 0.000000 2.956260 4.329510 3.588780 2.218958 3.112999 4.076604 0.967767 0.000000 3.560645 0.975996 4.475139 3.068975 2.948844 2.954605 4.407161 4.026769 0.000000 3.184346 1.524530 4.089535 3.066849 2.176758 2.937564 3.842787 3.644009 0.978095 0.000000 1.810777 4.130733 2.270945 2.146597 2.149448 3.281206 0.988668 1.501208 4.086076 3.538799 0.000000 2.957966 2.337489 3.402890 2.690624 3.834212 1.550441 5.175275 4.853282 3.186974 3.616385 4.419696 0.000000 2.684943 3.073222 3.373351 3.414710 0.995293 3.250024 3.000997 3.310819 2.859096 1.913152 2.665351 4.524969 0.000000 2.869284 3.634758 3.555454 3.335503 1.508307 3.760550 2.251975 2.625505 3.275228 2.378591 2.198068 4.988205 0.967782 0.000000 2.789419 3.005151 3.567852 0.982435 3.434863 2.978016 3.000076 2.260244 2.957386 3.141223 2.764345 3.063308 3.853950 3.683878 0.000000 2.973962 2.231306 3.872231 1.520843 3.185167 2.866802 3.332201 2.651101 2.032516 2.336399 3.104809 2.940650 3.437242 3.398947 0.973684 0.000000 2.624363 1.940894 3.085088 2.865187 3.209353 1.014159 5.020691 4.840304 2.872542 3.129688 4.216061 0.961930 3.883787 4.482572 3.376970 3.106809 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:-.2824,-.6811,1.2845;1.8986,.735,-.5515;-.448,-1.1124,2.1274;-.1373,-1.3379,-.4317;-.4955,1.0143,1.0294;1.3224,-.5977,1.1057;-2.6079,-.3387,-.1807;-2.1767,-.6609,-.985;1.3835,1.2037,-1.2353;.6608,1.6096,-.7162;-1.8983,-.5199,.4834;2.4393,-1.3557,.3431;-.7243,1.8711,.5774;-1.5555,1.625,.1472;-.0716,-1.3648,-1.4116;.3973,-.5342,-1.607;2.3019,-.5483,.8476; 2.0382324 1.3698846 1.2843322 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= 4.15D-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 -1.92212187e-01 -8.07821495e-01 3.68624690e-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 -0.000797356 -0.001142677 -0.002969538 0.003925011 0.000673182 -0.001419278 0.000661066 -0.000790417 -0.003533567 -0.000316782 0.001194321 -0.000095366 0.000194475 -0.001099096 -0.000731309 0.001352201 0.000414791 -0.000533616 -0.002816537 -0.001666716 0.001942941 0.000096790 0.002888322 0.000907829 -0.002321792 0.002497947 0.001504318 -0.000714802 -0.003742662 -0.000815708 0.001938025 -0.001926973 -0.003532756 0.000226196 0.003892407 -0.000558966 0.001704590 -0.000433780 0.002786880 -0.004093871 -0.000855087 0.000048409 -0.001586377 0.000960320 -0.000004074 0.001215982 0.000562186 0.003776886 0.001333181 -0.001426067 0.003226914 0.004093871 0.001970675 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782708034 -458.300783465850 -0.000000757815 -458.300783468031 -0.000000002181 -458.300783474693 -0.000000006662 -458.300783475704 -0.000000001011 -458.300783475751 -0.000000000047 -458.300783475764 -0.000000000013 -458.300783476 7 4.568455857882e+02 -1.686189909432e+03 4.753358164962e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT10309.600S Tue Jul 18 13:33:33 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 -1.132511 0.326162 0.245190 0.411732 0.426644 0.443093 -0.633526 0.386835 -0.694779 0.349611 0.242973 0.223156 -0.713018 0.258556 -0.753759 0.311558 -0.697916 -1.00000 -18.96794 -18.96145 -18.96045 -18.96018 -18.95590 -18.91698 -0.86280 -0.85377 -0.84796 -0.84496 -0.83759 -0.76678 -0.37567 -0.36769 -0.36429 -0.36054 -0.35788 -0.28356 -0.25553 -0.25126 -0.24170 -0.23367 -0.21953 -0.16873 -0.16361 -0.15843 -0.15484 -0.15219 -0.12478 -0.12270 0.14685 0.18281 0.19587 0.21241 0.22539 0.24364 0.25123 0.25726 0.25879 0.28615 0.29399 0.29772 0.31348 0.31968 0.32268 0.33874 0.34528 0.34988 0.35564 0.36319 0.36875 0.37921 0.38983 0.39206 0.40051 0.40165 0.42101 0.42952 0.45185 0.46574 0.52535 0.53992 0.56300 0.57516 0.60713 0.65602 0.67004 0.67387 0.68052 0.68393 0.70587 0.73292 0.74701 0.75639 0.78503 0.79948 1.07653 1.09438 1.10881 1.12368 1.13006 1.14827 1.15585 1.16114 1.17085 1.17998 1.19023 1.19136 1.20857 1.22966 1.24645 1.25823 1.26889 1.32928 1.36710 1.40443 1.40914 1.42749 1.43263 1.46239 1.47073 1.50827 1.53017 1.53996 1.54583 1.57997 1.59082 1.61647 1.61890 1.67725 1.70099 1.70981 1.72213 1.75397 1.77327 1.79686 1.84391 1.88297 1.89441 1.92519 1.95560 1.97216 2.07211 2.18386 2.20547 2.22301 2.25926 2.33878 2.39256 2.42421 2.46659 2.57527 2.59497 2.64763 2.68526 2.72954 2.73838 2.80122 2.81986 2.84938 2.86682 2.88833 2.93143 2.95284 3.07135 3.21826 3.25619 3.26514 3.27084 3.27402 3.28314 3.28648 3.30100 3.31247 3.31348 3.32549 3.37611 3.39234 3.46800 3.47824 3.50441 3.52424 3.55473 3.82254 3.85088 3.85895 3.87460 3.93026 4.04096 4.06026 4.06822 4.08190 4.08316 4.11928 5.14370 5.15625 5.16879 5.18920 5.20933 5.24653 5.33422 5.49333 5.52446 5.53936 5.55094 5.59071 5.75375 5.76690 5.79873 5.82796 5.84004 5.87563 50.03589 50.04264 50.04902 50.05901 50.07581 50.16970 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 -1.145063 0.351569 0.244392 0.342785 0.381939 0.429840 -0.672133 0.282286 -0.716582 0.363876 0.375583 0.233172 -0.695478 0.289755 -0.685859 0.331111 -0.711195 -1.00000 1.32904930e-01 -5.67877849e-01 2.91080189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3378 -1.4434 0.7399 1.6568 -63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802 -7.1328 2.0884 5.0443 -4.4779 -0.2421 -3.4802 20.7089 -14.4238 12.3230 3.0469 -3.2049 -9.1701 -14.8165 -1.7514 6.9907 10.4267 -859.3202 -428.6405 -321.3468 -37.9355 -29.0826 -10.3088 -29.6437 1.5353 -14.2250 -170.4181 -183.2390 -140.3252 15.9079 15.1648 -1.5797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007835 3.604E-9 2.326E-5 -4.1777549,1.1853768,2.9923782,0.6342668,-5.0368137,-0.6569755 C01 [X(H11O6)] 0.1908354 0.3661917 -0.5043433 -0.000020042 -0.000001636 -0.000009412 0.000000268 -0.000028400 -0.000032233 0.000014335 0.000008467 0.000003284 0.000019753 0.000004315 0.000008601 -0.000010844 -0.000036441 0.000002236 0.000002461 -0.000000601 -0.000020529 -0.000001999 -0.000010303 -0.000001165 -0.000028054 0.000036285 0.000016357 0.000002934 0.000037091 0.000083214 -0.000016257 -0.000026044 -0.000078658 0.000019580 -0.000006232 -0.000015082 -0.000009544 0.000008275 0.000001075 0.000028326 0.000030269 0.000022967 0.000001400 0.000002866 0.000008449 -0.000020644 -0.000025144 -0.000005663 0.000005750 0.000005808 0.000001677 0.000012576 0.000001426 0.000014885 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:.2939,-.1596,-1.4783;1.4524,.3865,1.436;.5109,-.2739,-2.4076;-.4924,1.2287,-.5551;.1821,-1.4739,-.3625;1.6057,.4558,-.7609;-2.393,-.6086,-.9769;-2.4487,.1888,-.4313;.7279,.1424,2.0428;.4022,-.696,1.6586;-1.4764,-.5125,-1.3348;2.1133,1.8373,-.2734;-.1365,-2.0308,.3984;-1.0942,-1.9409,.2916;-.9159,1.7367,.1714;-.5086,1.3395,.9616;2.3337,.9029,-.2143; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF40 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:.2939,-.1596,-1.4783;1.4524,.3865,1.436;.5109,-.2739,-2.4076;-.4924,1.2287,-.5551;.1821,-1.4739,-.3625;1.6057,.4558,-.7609;-2.393,-.6086,-.9769;-2.4487,.1888,-.4313;.7279,.1424,2.0428;.4022,-.696,1.6586;-1.4764,-.5125,-1.3348;2.1133,1.8373,-.2734;-.1365,-2.0308,.3984;-1.0942,-1.9409,.2916;-.9159,1.7367,.1714;-.5086,1.3395,.9616;2.3337,.9029,-.2143; Optimization acidity/ CONF40 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/CONF40/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 2 2 4 5 6 7 7 8 9 10 12 13 15 3 4 5 6 9 17 15 13 17 8 11 15 10 13 17 14 16 0.9611 1.8433 1.7277 1.6169 0.976 1.9409 0.9824 0.9953 1.0142 0.9678 0.9887 2.2602 0.9781 1.9132 0.9619 0.9678 0.9737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 9 8 7 2 9 5 5 10 4 4 8 2 2 6 1 1 1 1 1 1 2 7 8 9 10 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 17 11 15 10 13 10 14 14 8 16 16 6 12 12 132.082 123.2681 106.9217 102.8175 80.6336 93.1761 158.7852 100.2218 132.4932 102.5528 161.9154 91.3168 100.4006 106.649 74.9911 102.0599 102.7522 90.8629 101.9237 103.3359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 1 1 1 1 1 1 4 5 6 4 5 6 15 13 17 15 13 17 2 2 9 2 2 9 -1 -1 -1 -2 -2 -2 166.8485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7592 173.4652 194.208 160.7143 185.3857 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 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 17 9 9 11 7 7 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 8 8 9 10 10 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 17 17 8 15 15 10 13 13 10 14 10 14 10 14 8 16 8 16 8 16 2 12 2 12 2 12 10 6 12 15 4 16 13 5 14 154.6957 -98.681 -42.8022 63.821 38.2737 144.897 95.6012 -161.3138 -67.6291 35.4559 -159.8093 -56.7243 -165.6121 92.7999 63.8315 -37.7565 -38.7025 -140.2906 63.5457 -27.1425 76.6823 -7.9904 13.3976 -85.8734 -39.843 7.2392 -94.0261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00087 0.00194 0.00301 0.00319 0.00334 0.00447 0.00566 0.00727 0.00832 0.00902 0.00997 0.01164 0.01307 0.01468 0.01752 0.02061 0.02275 0.02577 0.02753 0.02968 0.03000 0.03396 0.04434 0.05520 0.07245 0.07974 0.08494 0.09555 0.10337 0.15646 0.23813 0.30229 0.36352 0.39127 0.41894 0.46281 0.46911 0.47437 0.48849 0.51417 0.53567 0.53751 0.53929 0.90961 Angle between quadratic step and forces= 66.88 degrees. 1 2 3 0.00141066 0.00000243 0.00000000 0.00000302 0.00000054 0.00000054 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 1.81625 3.48339 3.26496 3.05550 1.84437 3.66776 1.85653 1.88083 1.91648 1.82881 1.86831 4.27124 1.84833 3.61533 1.81778 1.82884 1.84000 2.30527 2.15143 1.86614 1.79450 1.40732 1.62623 2.77132 1.74920 2.31244 1.78988 2.82596 1.59378 1.75232 1.86138 1.30884 1.78128 1.79336 1.58586 1.77890 1.80355 2.91206 3.05012 3.02754 3.38957 2.80499 3.23559 2.69995 -1.72231 -0.74704 1.11389 0.66800 2.52893 1.66856 -2.81546 -1.18035 0.61882 -2.78920 -0.99003 -2.89048 1.61966 1.11407 -0.65898 -0.67549 -2.44853 1.10908 -0.47373 1.33836 -0.13946 0.23383 -1.49877 -0.69539 0.12635 -1.64107 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00004 0.00002 0.00000 -0.00000 0.00006 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00068 -0.00002 0.00114 -0.00001 0.00133 0.00004 -0.00002 -0.00012 0.00008 0.00002 -0.00225 0.00026 -0.00427 0.00004 0.00000 -0.00001 -0.00002 0.00101 -0.00083 -0.00072 -0.00095 0.00080 -0.00049 0.00017 -0.00004 -0.00044 0.00229 0.00104 0.00007 -0.00021 0.00059 0.00007 0.00156 -0.00003 -0.00150 -0.00020 0.00111 -0.00137 -0.00022 0.00012 -0.00045 0.00068 -0.00102 -0.00125 0.00002 -0.00020 -0.00098 -0.00120 0.00015 0.00151 -0.00093 0.00043 -0.00177 -0.00042 0.00048 0.00202 0.00085 0.00240 0.00177 0.00332 0.00073 -0.00378 -0.00409 -0.00180 0.00119 0.00137 0.00252 -0.00151 -0.00189 -0.00000 -0.00068 -0.00002 0.00114 -0.00001 0.00133 0.00004 -0.00002 -0.00012 0.00008 0.00002 -0.00225 0.00026 -0.00427 0.00004 0.00000 -0.00001 -0.00002 0.00101 -0.00083 -0.00072 -0.00095 0.00080 -0.00049 0.00017 -0.00004 -0.00044 0.00229 0.00104 0.00007 -0.00021 0.00059 0.00007 0.00156 -0.00003 -0.00150 -0.00020 0.00111 -0.00137 -0.00022 0.00012 -0.00045 0.00068 -0.00102 -0.00125 0.00002 -0.00020 -0.00098 -0.00121 0.00015 0.00151 -0.00093 0.00043 -0.00177 -0.00042 0.00048 0.00202 0.00085 0.00240 0.00177 0.00332 0.00073 -0.00378 -0.00408 -0.00180 0.00119 0.00137 0.00252 -0.00151 -0.00189 1.81624 3.48271 3.26494 3.05663 1.84436 3.66909 1.85658 1.88081 1.91636 1.82889 1.86833 4.26900 1.84859 3.61106 1.81782 1.82884 1.83999 2.30524 2.15245 1.86530 1.79378 1.40637 1.62702 2.77084 1.74937 2.31240 1.78944 2.82825 1.59482 1.75239 1.86116 1.30943 1.78135 1.79493 1.58583 1.77740 1.80336 2.91316 3.04875 3.02731 3.38969 2.80454 3.23627 2.69892 -1.72356 -0.74702 1.11369 0.66702 2.52772 1.66871 -2.81395 -1.18128 0.61925 -2.79097 -0.99044 -2.89000 1.62168 1.11492 -0.65658 -0.67371 -2.44522 1.10981 -0.47750 1.33427 -0.14126 0.23502 -1.49740 -0.69287 0.12484 -1.64295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000015 0.005880 0.001411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.846886e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7239768151 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) -0.0162531437 0.000000 3.183364 0.000000 0.961116 4.011991 0.000000 1.843331 2.907947 2.587724 0.000000 1.727742 2.882536 2.393880 2.792138 0.000000 1.616899 2.203378 2.107784 2.245463 2.430845 0.000000 2.769869 4.647492 3.254449 2.676837 2.785252 4.143585 0.000000 2.956260 4.329510 3.588780 2.218958 3.112999 4.076604 0.967767 0.000000 3.560645 0.975996 4.475139 3.068975 2.948844 2.954605 4.407161 4.026769 0.000000 3.184346 1.524530 4.089535 3.066849 2.176758 2.937564 3.842787 3.644009 0.978095 0.000000 1.810777 4.130733 2.270945 2.146597 2.149448 3.281206 0.988668 1.501208 4.086076 3.538799 0.000000 2.957966 2.337489 3.402890 2.690624 3.834212 1.550441 5.175275 4.853282 3.186974 3.616385 4.419696 0.000000 2.684943 3.073222 3.373351 3.414710 0.995293 3.250024 3.000997 3.310819 2.859096 1.913152 2.665351 4.524969 0.000000 2.869284 3.634758 3.555454 3.335503 1.508307 3.760550 2.251975 2.625505 3.275228 2.378591 2.198068 4.988205 0.967782 0.000000 2.789419 3.005151 3.567852 0.982435 3.434863 2.978016 3.000076 2.260244 2.957386 3.141223 2.764345 3.063308 3.853950 3.683878 0.000000 2.973962 2.231306 3.872231 1.520843 3.185167 2.866802 3.332201 2.651101 2.032516 2.336399 3.104809 2.940650 3.437242 3.398947 0.973684 0.000000 2.624363 1.940894 3.085088 2.865187 3.209353 1.014159 5.020691 4.840304 2.872542 3.129688 4.216061 0.961930 3.883787 4.482572 3.376970 3.106809 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:-.2824,-.6811,1.2845;1.8986,.735,-.5515;-.448,-1.1124,2.1274;-.1373,-1.3379,-.4317;-.4955,1.0143,1.0294;1.3224,-.5977,1.1057;-2.6079,-.3387,-.1807;-2.1767,-.6609,-.985;1.3835,1.2037,-1.2353;.6608,1.6096,-.7162;-1.8983,-.5199,.4834;2.4393,-1.3557,.3431;-.7243,1.8711,.5774;-1.5555,1.625,.1472;-.0716,-1.3648,-1.4116;.3973,-.5342,-1.607;2.3019,-.5483,.8476; 2.0382324 1.3698846 1.2843322 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= 4.15D-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 -458.300783475759 -458.300783476 1 4.568455825537e+02 -1.686189907427e+03 4.753358177263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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=202343729. 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= 2.01D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.91D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.10D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.18D-14 3.21D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.431 -1.009 56.809 -0.185 -0.787 55.496 70.636 -1.545 67.200 -0.219 -1.012 68.322 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2115.400S Tue Jul 18 13:38:00 2023 -18.96794 -18.96145 -18.96045 -18.96018 -18.95590 -18.91698 -0.86280 -0.85377 -0.84796 -0.84496 -0.83759 -0.76678 -0.37567 -0.36769 -0.36429 -0.36054 -0.35788 -0.28356 -0.25553 -0.25126 -0.24170 -0.23367 -0.21953 -0.16873 -0.16361 -0.15843 -0.15484 -0.15219 -0.12478 -0.12270 0.14685 0.18281 0.19587 0.21241 0.22539 0.24364 0.25123 0.25726 0.25879 0.28615 0.29399 0.29772 0.31348 0.31968 0.32268 0.33874 0.34528 0.34988 0.35564 0.36319 0.36875 0.37921 0.38983 0.39206 0.40051 0.40165 0.42101 0.42952 0.45185 0.46574 0.52535 0.53992 0.56300 0.57516 0.60713 0.65602 0.67004 0.67387 0.68052 0.68393 0.70587 0.73292 0.74701 0.75639 0.78503 0.79948 1.07653 1.09438 1.10881 1.12368 1.13006 1.14827 1.15585 1.16114 1.17085 1.17998 1.19023 1.19136 1.20857 1.22966 1.24645 1.25823 1.26889 1.32928 1.36710 1.40443 1.40914 1.42749 1.43263 1.46239 1.47073 1.50827 1.53017 1.53996 1.54583 1.57997 1.59082 1.61647 1.61890 1.67725 1.70099 1.70981 1.72213 1.75397 1.77327 1.79686 1.84391 1.88297 1.89441 1.92519 1.95560 1.97216 2.07211 2.18386 2.20547 2.22301 2.25926 2.33878 2.39256 2.42421 2.46659 2.57527 2.59497 2.64763 2.68526 2.72954 2.73838 2.80122 2.81986 2.84938 2.86682 2.88833 2.93143 2.95284 3.07135 3.21826 3.25619 3.26514 3.27084 3.27402 3.28314 3.28648 3.30100 3.31247 3.31348 3.32549 3.37611 3.39234 3.46800 3.47824 3.50441 3.52424 3.55473 3.82254 3.85088 3.85895 3.87460 3.93026 4.04096 4.06026 4.06822 4.08190 4.08316 4.11928 5.14370 5.15625 5.16879 5.18920 5.20933 5.24653 5.33422 5.49333 5.52446 5.53936 5.55094 5.59071 5.75375 5.76690 5.79873 5.82796 5.84004 5.87563 50.03589 50.04264 50.04902 50.05901 50.07581 50.16970 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 -1.145063 0.351569 0.244392 0.342785 0.381939 0.429840 -0.672133 0.282287 -0.716582 0.363876 0.375583 0.233172 -0.695478 0.289755 -0.685858 0.331111 -0.711195 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900671 -0.014263 -0.001138 -0.023784 -0.011963 -0.048182 -1.00000 1.32905126e-01 -5.67877835e-01 2.91080067e-01 6.24314428e+01 -1.00907968e+00 5.68091211e+01 -1.84526327e-01 -7.87173386e-01 5.54956938e+01 -4.3396 -1.9175 -0.0008 0.0006 0.0007 5.3464 61.4571 64.7748 102.2928 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 61.4562 64.7737 102.2927 111.9210 117.8753 134.6238 165.1326 187.4804 214.1302 236.1017 297.9493 307.2807 333.6879 383.0004 442.2140 459.2099 498.3920 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0.053014 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.458311e+06 5.661160 13.035304 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3378 -1.4434 0.7399 1.6568 -63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802 -7.1328 2.0884 5.0443 -4.4779 -0.2421 -3.4802 20.7089 -14.4238 12.3230 3.0469 -3.2049 -9.1701 -14.8165 -1.7514 6.9907 10.4267 -859.3202 -428.6405 -321.3468 -37.9355 -29.0826 -10.3088 -29.6437 1.5353 -14.2250 -170.4181 -183.2390 -140.3252 15.9079 15.1648 -1.5797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007835 1.311E-9 2.326E-5 0.138591 0.1517249 -458.1490586 -458.1481144 -458.2002817 -4.177755,1.1853777,2.9923773,0.6342657,-5.036814,-0.6569759 C01 [X(H11O6)] 0.1908355 0.3661918 -0.5043432 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-0.000016258 -0.000026047 -0.000078659 0.000019604 -0.000006232 -0.000015091 -0.000009540 0.000008263 0.000001074 0.000028318 0.000030284 0.000022959 0.000001417 0.000002862 0.000008449 -0.000020626 -0.000025172 -0.000005659 0.000005737 0.000005823 0.000001651 0.000012560 0.000001433 0.000014881 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:.2939,-.1596,-1.4783;1.4524,.3865,1.436;.5109,-.2739,-2.4076;-.4924,1.2287,-.5551;.1821,-1.4739,-.3625;1.6057,.4558,-.7609;-2.393,-.6086,-.9769;-2.4487,.1888,-.4313;.7279,.1424,2.0428;.4022,-.696,1.6586;-1.4764,-.5125,-1.3348;2.1133,1.8373,-.2734;-.1365,-2.0308,.3984;-1.0942,-1.9409,.2916;-.9159,1.7367,.1714;-.5086,1.3395,.9616;2.3337,.9029,-.2143; 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:.2939,-.1596,-1.4783;1.4524,.3865,1.436;.5109,-.2739,-2.4076;-.4924,1.2287,-.5551;.1821,-1.4739,-.3625;1.6057,.4558,-.7609;-2.393,-.6086,-.9769;-2.4487,.1888,-.4313;.7279,.1424,2.0428;.4022,-.696,1.6586;-1.4764,-.5125,-1.3348;2.1133,1.8373,-.2734;-.1365,-2.0308,.3984;-1.0942,-1.9409,.2916;-.9159,1.7367,.1714;-.5086,1.3395,.9616;2.3337,.9029,-.2143; 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/ CONF40 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 30 295.7239768151 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) -0.0162531437 0.000000 3.183364 0.000000 0.961116 4.011991 0.000000 1.843331 2.907947 2.587724 0.000000 1.727742 2.882536 2.393880 2.792138 0.000000 1.616899 2.203378 2.107784 2.245463 2.430845 0.000000 2.769869 4.647492 3.254449 2.676837 2.785252 4.143585 0.000000 2.956260 4.329510 3.588780 2.218958 3.112999 4.076604 0.967767 0.000000 3.560645 0.975996 4.475139 3.068975 2.948844 2.954605 4.407161 4.026769 0.000000 3.184346 1.524530 4.089535 3.066849 2.176758 2.937564 3.842787 3.644009 0.978095 0.000000 1.810777 4.130733 2.270945 2.146597 2.149448 3.281206 0.988668 1.501208 4.086076 3.538799 0.000000 2.957966 2.337489 3.402890 2.690624 3.834212 1.550441 5.175275 4.853282 3.186974 3.616385 4.419696 0.000000 2.684943 3.073222 3.373351 3.414710 0.995293 3.250024 3.000997 3.310819 2.859096 1.913152 2.665351 4.524969 0.000000 2.869284 3.634758 3.555454 3.335503 1.508307 3.760550 2.251975 2.625505 3.275228 2.378591 2.198068 4.988205 0.967782 0.000000 2.789419 3.005151 3.567852 0.982435 3.434863 2.978016 3.000076 2.260244 2.957386 3.141223 2.764345 3.063308 3.853950 3.683878 0.000000 2.973962 2.231306 3.872231 1.520843 3.185167 2.866802 3.332201 2.651101 2.032516 2.336399 3.104809 2.940650 3.437242 3.398947 0.973684 0.000000 2.624363 1.940894 3.085088 2.865187 3.209353 1.014159 5.020691 4.840304 2.872542 3.129688 4.216061 0.961930 3.883787 4.482572 3.376970 3.106809 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:-.2824,-.6811,1.2845;1.8986,.735,-.5515;-.448,-1.1124,2.1274;-.1373,-1.3379,-.4317;-.4955,1.0143,1.0294;1.3224,-.5977,1.1057;-2.6079,-.3387,-.1807;-2.1767,-.6609,-.985;1.3835,1.2037,-1.2353;.6608,1.6096,-.7162;-1.8983,-.5199,.4834;2.4393,-1.3557,.3431;-.7243,1.8711,.5774;-1.5555,1.625,.1472;-.0716,-1.3648,-1.4116;.3973,-.5342,-1.607;2.3019,-.5483,.8476; 2.0382324 1.3698846 1.2843322 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= 4.15D-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 -458.300783475762 -458.300783476 1 4.568455875467e+02 -1.686189909185e+03 4.753358144913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT44.400S Tue Jul 18 13:38:07 2023 -18.96794 -18.96145 -18.96045 -18.96018 -18.95590 -18.91698 -0.86280 -0.85377 -0.84796 -0.84496 -0.83759 -0.76678 -0.37567 -0.36769 -0.36429 -0.36054 -0.35788 -0.28356 -0.25553 -0.25126 -0.24170 -0.23367 -0.21953 -0.16873 -0.16361 -0.15843 -0.15484 -0.15219 -0.12478 -0.12270 0.14685 0.18281 0.19587 0.21241 0.22539 0.24364 0.25123 0.25726 0.25879 0.28615 0.29399 0.29772 0.31348 0.31968 0.32268 0.33874 0.34528 0.34988 0.35564 0.36319 0.36875 0.37921 0.38983 0.39206 0.40051 0.40165 0.42101 0.42952 0.45185 0.46574 0.52535 0.53992 0.56300 0.57516 0.60713 0.65602 0.67004 0.67387 0.68052 0.68393 0.70587 0.73292 0.74701 0.75639 0.78503 0.79948 1.07653 1.09438 1.10881 1.12368 1.13006 1.14827 1.15585 1.16114 1.17085 1.17998 1.19023 1.19136 1.20857 1.22966 1.24645 1.25823 1.26889 1.32928 1.36710 1.40443 1.40914 1.42749 1.43263 1.46239 1.47073 1.50827 1.53017 1.53996 1.54583 1.57997 1.59082 1.61647 1.61890 1.67725 1.70099 1.70981 1.72213 1.75397 1.77327 1.79686 1.84391 1.88297 1.89441 1.92519 1.95560 1.97216 2.07211 2.18386 2.20547 2.22301 2.25926 2.33878 2.39256 2.42421 2.46659 2.57527 2.59497 2.64763 2.68526 2.72954 2.73838 2.80122 2.81986 2.84938 2.86682 2.88833 2.93143 2.95284 3.07135 3.21826 3.25619 3.26514 3.27084 3.27402 3.28314 3.28648 3.30100 3.31247 3.31348 3.32549 3.37611 3.39234 3.46800 3.47824 3.50441 3.52424 3.55473 3.82254 3.85088 3.85895 3.87460 3.93026 4.04096 4.06026 4.06822 4.08190 4.08316 4.11928 5.14370 5.15625 5.16879 5.18920 5.20933 5.24653 5.33422 5.49333 5.52446 5.53936 5.55094 5.59071 5.75375 5.76690 5.79873 5.82796 5.84004 5.87563 50.03589 50.04264 50.04902 50.05901 50.07581 50.16970 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 -1.145063 0.351569 0.244392 0.342785 0.381939 0.429840 -0.672133 0.282286 -0.716582 0.363876 0.375583 0.233172 -0.695478 0.289755 -0.685859 0.331111 -0.711195 -1.00000 0.3378 -1.4434 0.7399 1.6568 -63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802 -7.1328 2.0884 5.0443 -4.4779 -0.2421 -3.4802 20.7089 -14.4238 12.3230 3.0469 -3.2049 -9.1701 -14.8165 -1.7514 6.9907 10.4267 -859.3202 -428.6405 -321.3468 -37.9355 -29.0826 -10.3089 -29.6437 1.5353 -14.2250 -170.4180 -183.2390 -140.3252 15.9079 15.1647 -1.5797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF40 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=2.046e-09 Dipole=0.1908353,0.3661916,-0.5043434 Quadrupole=-4.1777548,1.1853761,2.9923787,0.634268,-5.0368135,-0.6569751 PG=C01 [X(H11O6)] 0 0.2938692462 -0.1595509291 -1.4783360217 0 1.452359774 0.3865027628 1.4360299167 0 0.5109120303 -0.2739022954 -2.407615632 0 -0.4924434618 1.2286933635 -0.555103718 0 0.1821443169 -1.4738709562 -0.3624635576 0 1.6057409932 0.4557974278 -0.7609099892 0 -2.3929822069 -0.6085517838 -0.9769343627 0 -2.4487369142 0.1888037363 -0.43132559 0 0.7279409245 0.1424076836 2.0428281454 0 0.4022274592 -0.6960241554 1.6586233772 0 -1.4763543358 -0.5125494094 -1.3347638013 0 2.1132543554 1.8373319426 -0.2734055761 0 -0.1365114249 -2.0308208587 0.3983744154 0 -1.0941794064 -1.9409333226 0.2916322363 0 -0.9159142996 1.7366643684 0.1714066272 0 -0.5086328338 1.3394787564 0.9616127772 0 2.3336865612 0.9028646489 -0.2143342391 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:.2939,-.1596,-1.4783;1.4524,.3865,1.436;.5109,-.2739,-2.4076;-.4924,1.2287,-.5551;.1821,-1.4739,-.3625;1.6057,.4558,-.7609;-2.393,-.6086,-.9769;-2.4487,.1888,-.4313;.7279,.1424,2.0428;.4022,-.696,1.6586;-1.4764,-.5125,-1.3348;2.1133,1.8373,-.2734;-.1365,-2.0308,.3984;-1.0942,-1.9409,.2916;-.9159,1.7367,.1714;-.5086,1.3395,.9616;2.3337,.9029,-.2143; 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/ CONF40 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 30 295.7239768151 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) -0.0162531437 0.000000 3.183364 0.000000 0.961116 4.011991 0.000000 1.843331 2.907947 2.587724 0.000000 1.727742 2.882536 2.393880 2.792138 0.000000 1.616899 2.203378 2.107784 2.245463 2.430845 0.000000 2.769869 4.647492 3.254449 2.676837 2.785252 4.143585 0.000000 2.956260 4.329510 3.588780 2.218958 3.112999 4.076604 0.967767 0.000000 3.560645 0.975996 4.475139 3.068975 2.948844 2.954605 4.407161 4.026769 0.000000 3.184346 1.524530 4.089535 3.066849 2.176758 2.937564 3.842787 3.644009 0.978095 0.000000 1.810777 4.130733 2.270945 2.146597 2.149448 3.281206 0.988668 1.501208 4.086076 3.538799 0.000000 2.957966 2.337489 3.402890 2.690624 3.834212 1.550441 5.175275 4.853282 3.186974 3.616385 4.419696 0.000000 2.684943 3.073222 3.373351 3.414710 0.995293 3.250024 3.000997 3.310819 2.859096 1.913152 2.665351 4.524969 0.000000 2.869284 3.634758 3.555454 3.335503 1.508307 3.760550 2.251975 2.625505 3.275228 2.378591 2.198068 4.988205 0.967782 0.000000 2.789419 3.005151 3.567852 0.982435 3.434863 2.978016 3.000076 2.260244 2.957386 3.141223 2.764345 3.063308 3.853950 3.683878 0.000000 2.973962 2.231306 3.872231 1.520843 3.185167 2.866802 3.332201 2.651101 2.032516 2.336399 3.104809 2.940650 3.437242 3.398947 0.973684 0.000000 2.624363 1.940894 3.085088 2.865187 3.209353 1.014159 5.020691 4.840304 2.872542 3.129688 4.216061 0.961930 3.883787 4.482572 3.376970 3.106809 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:-.2824,-.6811,1.2845;1.8986,.735,-.5515;-.448,-1.1124,2.1274;-.1373,-1.3379,-.4317;-.4955,1.0143,1.0294;1.3224,-.5977,1.1057;-2.6079,-.3387,-.1807;-2.1767,-.6609,-.985;1.3835,1.2037,-1.2353;.6608,1.6096,-.7162;-1.8983,-.5199,.4834;2.4393,-1.3557,.3431;-.7243,1.8711,.5774;-1.5555,1.625,.1472;-.0716,-1.3648,-1.4116;.3973,-.5342,-1.607;2.3019,-.5483,.8476; 2.0382324 1.3698846 1.2843322 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= 4.15D-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 -458.300783475762 -458.300783476 1 4.568455875467e+02 -1.686189909185e+03 4.753358144913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT398.500S Tue Jul 18 13:39:04 2023 -18.96794 -18.96145 -18.96045 -18.96018 -18.95590 -18.91698 -0.86280 -0.85377 -0.84796 -0.84496 -0.83759 -0.76678 -0.37567 -0.36769 -0.36429 -0.36054 -0.35788 -0.28356 -0.25553 -0.25126 -0.24170 -0.23367 -0.21953 -0.16873 -0.16361 -0.15843 -0.15484 -0.15219 -0.12478 -0.12270 0.14685 0.18281 0.19587 0.21241 0.22539 0.24364 0.25123 0.25726 0.25879 0.28615 0.29399 0.29772 0.31348 0.31968 0.32268 0.33874 0.34528 0.34988 0.35564 0.36319 0.36875 0.37921 0.38983 0.39206 0.40051 0.40165 0.42101 0.42952 0.45185 0.46574 0.52535 0.53992 0.56300 0.57516 0.60713 0.65602 0.67004 0.67387 0.68052 0.68393 0.70587 0.73292 0.74701 0.75639 0.78503 0.79948 1.07653 1.09438 1.10881 1.12368 1.13006 1.14827 1.15585 1.16114 1.17085 1.17998 1.19023 1.19136 1.20857 1.22966 1.24645 1.25823 1.26889 1.32928 1.36710 1.40443 1.40914 1.42749 1.43263 1.46239 1.47073 1.50827 1.53017 1.53996 1.54583 1.57997 1.59082 1.61647 1.61890 1.67725 1.70099 1.70981 1.72213 1.75397 1.77327 1.79686 1.84391 1.88297 1.89441 1.92519 1.95560 1.97216 2.07211 2.18386 2.20547 2.22301 2.25926 2.33878 2.39256 2.42421 2.46659 2.57527 2.59497 2.64763 2.68526 2.72954 2.73838 2.80122 2.81986 2.84938 2.86682 2.88833 2.93143 2.95284 3.07135 3.21826 3.25619 3.26514 3.27084 3.27402 3.28314 3.28648 3.30100 3.31247 3.31348 3.32549 3.37611 3.39234 3.46800 3.47824 3.50441 3.52424 3.55473 3.82254 3.85088 3.85895 3.87460 3.93026 4.04096 4.06026 4.06822 4.08190 4.08316 4.11928 5.14370 5.15625 5.16879 5.18920 5.20933 5.24653 5.33422 5.49333 5.52446 5.53936 5.55094 5.59071 5.75375 5.76690 5.79873 5.82796 5.84004 5.87563 50.03589 50.04264 50.04902 50.05901 50.07581 50.16970 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 -1.145063 0.351569 0.244392 0.342785 0.381939 0.429840 -0.672133 0.282286 -0.716582 0.363876 0.375583 0.233172 -0.695478 0.289755 -0.685859 0.331111 -0.711195 -1.00000 0.3378 -1.4434 0.7399 1.6568 -63.8645 -54.6433 -51.6874 -4.4779 -0.2421 -3.4802 -7.1328 2.0884 5.0443 -4.4779 -0.2421 -3.4802 20.7089 -14.4238 12.3230 3.0469 -3.2049 -9.1701 -14.8165 -1.7514 6.9907 10.4267 -859.3202 -428.6405 -321.3468 -37.9355 -29.0826 -10.3089 -29.6437 1.5353 -14.2250 -170.4180 -183.2390 -140.3252 15.9079 15.1647 -1.5797 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF40 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=2.046e-09 Dipole=0.1908353,0.3661916,-0.5043434 Quadrupole=-4.1777548,1.1853761,2.9923787,0.634268,-5.0368135,-0.6569751 PG=C01 [X(H11O6)] 0 0.2938692462 -0.1595509291 -1.4783360217 0 1.452359774 0.3865027628 1.4360299167 0 0.5109120303 -0.2739022954 -2.407615632 0 -0.4924434618 1.2286933635 -0.555103718 0 0.1821443169 -1.4738709562 -0.3624635576 0 1.6057409932 0.4557974278 -0.7609099892 0 -2.3929822069 -0.6085517838 -0.9769343627 0 -2.4487369142 0.1888037363 -0.43132559 0 0.7279409245 0.1424076836 2.0428281454 0 0.4022274592 -0.6960241554 1.6586233772 0 -1.4763543358 -0.5125494094 -1.3347638013 0 2.1132543554 1.8373319426 -0.2734055761 0 -0.1365114249 -2.0308208587 0.3983744154 0 -1.0941794064 -1.9409333226 0.2916322363 0 -0.9159142996 1.7366643684 0.1714066272 0 -0.5086328338 1.3394787564 0.9616127772 0 2.3336865612 0.9028646489 -0.2143342391 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=check guess=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:.2939,-.1596,-1.4783;1.4524,.3865,1.436;.5109,-.2739,-2.4076;-.4924,1.2287,-.5551;.1821,-1.4739,-.3625;1.6057,.4558,-.7609;-2.393,-.6086,-.9769;-2.4487,.1888,-.4313;.7279,.1424,2.0428;.4022,-.696,1.6586;-1.4764,-.5125,-1.3348;2.1133,1.8373,-.2734;-.1365,-2.0308,.3984;-1.0942,-1.9409,.2916;-.9159,1.7367,.1714;-.5086,1.3395,.9616;2.3337,.9029,-.2143; 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/ CONF40 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 30 295.7239768151 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) -0.0162531437 0.000000 3.183364 0.000000 0.961116 4.011991 0.000000 1.843331 2.907947 2.587724 0.000000 1.727742 2.882536 2.393880 2.792138 0.000000 1.616899 2.203378 2.107784 2.245463 2.430845 0.000000 2.769869 4.647492 3.254449 2.676837 2.785252 4.143585 0.000000 2.956260 4.329510 3.588780 2.218958 3.112999 4.076604 0.967767 0.000000 3.560645 0.975996 4.475139 3.068975 2.948844 2.954605 4.407161 4.026769 0.000000 3.184346 1.524530 4.089535 3.066849 2.176758 2.937564 3.842787 3.644009 0.978095 0.000000 1.810777 4.130733 2.270945 2.146597 2.149448 3.281206 0.988668 1.501208 4.086076 3.538799 0.000000 2.957966 2.337489 3.402890 2.690624 3.834212 1.550441 5.175275 4.853282 3.186974 3.616385 4.419696 0.000000 2.684943 3.073222 3.373351 3.414710 0.995293 3.250024 3.000997 3.310819 2.859096 1.913152 2.665351 4.524969 0.000000 2.869284 3.634758 3.555454 3.335503 1.508307 3.760550 2.251975 2.625505 3.275228 2.378591 2.198068 4.988205 0.967782 0.000000 2.789419 3.005151 3.567852 0.982435 3.434863 2.978016 3.000076 2.260244 2.957386 3.141223 2.764345 3.063308 3.853950 3.683878 0.000000 2.973962 2.231306 3.872231 1.520843 3.185167 2.866802 3.332201 2.651101 2.032516 2.336399 3.104809 2.940650 3.437242 3.398947 0.973684 0.000000 2.624363 1.940894 3.085088 2.865187 3.209353 1.014159 5.020691 4.840304 2.872542 3.129688 4.216061 0.961930 3.883787 4.482572 3.376970 3.106809 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:-.2824,-.6811,1.2845;1.8986,.735,-.5515;-.448,-1.1124,2.1274;-.1373,-1.3379,-.4317;-.4955,1.0143,1.0294;1.3224,-.5977,1.1057;-2.6079,-.3387,-.1807;-2.1767,-.6609,-.985;1.3835,1.2037,-1.2353;.6608,1.6096,-.7162;-1.8983,-.5199,.4834;2.4393,-1.3557,.3431;-.7243,1.8711,.5774;-1.5555,1.625,.1472;-.0716,-1.3648,-1.4116;.3973,-.5342,-1.607;2.3019,-.5483,.8476; 2.0382324 1.3698846 1.2843322 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= 2.69D-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 -458.304606535828 -458.319471332377 -0.014864796549 -458.319601853154 -0.000130520777 -458.319757082332 -0.000155229177 -458.319786096025 -0.000029013694 -458.319786957497 -0.000000861472 -458.319787191445 -0.000000233948 -458.319787197253 -0.000000005807 -458.319787197314 -0.000000000062 -458.319787197390 -0.000000000076 -458.319787197 10 4.567760470377e+02 -1.686334638059e+03 4.755310801529e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT708.300S Tue Jul 18 13:40:33 2023 -18.96546 -18.95928 -18.95837 -18.95832 -18.95299 -18.91334 -0.85862 -0.84958 -0.84394 -0.84072 -0.83336 -0.76253 -0.37141 -0.36399 -0.36021 -0.35634 -0.35395 -0.28026 -0.25412 -0.24998 -0.24066 -0.23226 -0.21729 -0.16686 -0.16174 -0.15683 -0.15292 -0.15027 -0.12132 -0.11914 0.14764 0.18264 0.19514 0.21107 0.22439 0.24303 0.25034 0.25615 0.25854 0.28458 0.29262 0.29680 0.31063 0.31684 0.32083 0.33585 0.34448 0.35077 0.35306 0.36112 0.36757 0.37867 0.38814 0.38972 0.39665 0.40199 0.42124 0.42389 0.44265 0.45862 0.51079 0.52716 0.54299 0.56443 0.59175 0.62176 0.63819 0.64671 0.65362 0.66050 0.66518 0.67360 0.69297 0.71011 0.71982 0.73115 0.74049 0.75823 0.77350 0.78343 0.80326 0.83456 0.87202 0.88016 0.90858 0.92640 0.95029 0.95937 0.97194 0.98191 1.00553 1.01034 1.02075 1.04133 1.04359 1.05175 1.05413 1.06971 1.08496 1.09081 1.10467 1.11294 1.12099 1.12312 1.14291 1.15443 1.15745 1.16962 1.17037 1.18858 1.19574 1.20460 1.22193 1.23683 1.25142 1.26077 1.26677 1.28821 1.29841 1.30790 1.33378 1.34482 1.36418 1.39180 1.41322 1.44430 1.45172 1.46428 1.48232 1.49783 1.50925 1.52038 1.54839 1.57222 1.58969 1.60946 1.62391 1.63339 1.64340 1.67257 1.71094 1.71930 1.73219 1.74194 1.78311 1.79346 1.81584 1.83023 1.91727 1.93316 2.02039 2.03212 2.08317 2.11214 2.12001 2.16599 2.18374 2.21996 2.26540 2.31945 2.38689 2.49593 2.64502 2.80751 2.83276 2.84104 2.87937 2.89061 2.91859 2.96121 2.98664 3.00198 3.04680 3.12866 3.23449 3.24262 3.26710 3.29424 3.34199 3.35848 3.37182 3.41659 3.42446 3.44213 3.47426 3.49897 3.54904 3.54988 3.56295 3.58361 3.60375 3.61231 3.62793 3.63189 3.67027 3.68232 3.69830 3.70619 3.71515 3.73923 3.75235 3.75650 3.78437 3.90827 3.98282 4.04381 4.06560 4.11174 4.12822 4.15976 4.20253 4.23696 4.26996 4.27532 4.29558 4.29850 4.31958 4.32913 4.35267 4.38920 4.44831 4.46705 4.49138 4.54415 4.57412 4.61093 4.79762 4.81424 4.85529 4.89901 4.91415 4.95607 4.97283 5.03775 5.07497 5.09743 5.13522 5.15995 5.16592 5.17048 5.17376 5.18485 5.25726 5.29897 5.31138 5.32402 5.33242 5.34617 5.35800 5.37357 5.39137 5.40643 5.42319 5.42751 5.43855 5.44905 5.47703 5.48866 5.51745 5.52441 5.56473 5.58105 5.58834 5.59306 5.61106 5.61820 5.63014 5.64112 5.67156 5.71985 5.72894 5.74510 5.75801 5.76256 5.76940 5.77781 5.78867 5.80075 5.82744 5.86184 5.86979 5.90327 5.96039 5.96764 6.06011 6.11447 7.02363 7.09115 7.11732 7.13680 7.14743 7.17894 7.18474 7.19980 7.21116 7.22914 7.30912 14.48834 14.50103 14.51650 14.51948 14.52410 14.53198 14.53689 14.53949 14.54600 14.55356 14.57896 14.58864 14.58980 14.59735 14.60816 14.62877 14.68831 14.71800 14.79040 14.79968 14.81645 14.82201 14.83326 14.86043 15.15539 15.20756 15.24645 15.25279 15.25859 15.26543 50.16073 50.17273 50.18427 50.19191 50.20583 50.30096 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 -1.098997 0.337441 0.191198 0.382320 0.419517 0.512848 -0.730550 0.282028 -0.717081 0.365193 0.440443 0.200252 -0.722337 0.272611 -0.747347 0.335882 -0.723419 -1.00000 0.3446 -1.2698 0.6183 1.4538 -62.8528 -54.1374 -51.1003 -4.2214 -0.1962 -3.2002 -6.8226 1.8928 4.9299 -4.2214 -0.1962 -3.2002 19.4969 -13.4389 10.9641 2.8096 -2.5640 -8.7399 -13.7589 -1.4697 6.2781 10.1672 -842.5325 -423.8693 -318.6984 -36.4174 -27.1345 -10.2457 -27.1369 1.2497 -13.5104 -171.0800 -181.2205 -138.3334 15.3946 14.2593 -0.3936 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF40 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197872 RMSD=3.331e-09 Dipole=0.1778057,0.335136,-0.4280236 Quadrupole=-3.9364459,1.1369221,2.7995238,0.5178018,-4.8190102,-0.5485465 PG=C01 [X(H11O6)] 0 0.2938692462 -0.1595509291 -1.4783360217 0 1.452359774 0.3865027628 1.4360299167 0 0.5109120303 -0.2739022954 -2.407615632 0 -0.4924434618 1.2286933635 -0.555103718 0 0.1821443169 -1.4738709562 -0.3624635576 0 1.6057409932 0.4557974278 -0.7609099892 0 -2.3929822069 -0.6085517838 -0.9769343627 0 -2.4487369142 0.1888037363 -0.43132559 0 0.7279409245 0.1424076836 2.0428281454 0 0.4022274592 -0.6960241554 1.6586233772 0 -1.4763543358 -0.5125494094 -1.3347638013 0 2.1132543554 1.8373319426 -0.2734055761 0 -0.1365114249 -2.0308208587 0.3983744154 0 -1.0941794064 -1.9409333226 0.2916322363 0 -0.9159142996 1.7366643684 0.1714066272 0 -0.5086328338 1.3394787564 0.9616127772 0 2.3336865612 0.9028646489 -0.2143342391