Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF84 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6289,-.2713,.4674;-1.4271,-.8356,.6845;-.6827,.1011,-.5048;3.7349,.0983,2.6326;-.9027,1.5716,-1.9905;-1.6771,3.5395,-2.9461;1.4916,-1.5193,.8078;2.2675,-1.0284,1.1683;-2.636,-1.7897,1.0973;-3.1896,-2.2111,.4348;1.4646,-2.3768,1.2386;-3.2179,-1.5268,1.8152;-.8082,.6002,-1.8458;-.172,.2823,-2.4913;3.5909,-.1692,1.7223;4.4595,-.2963,1.3339;-1.0003,3.2057,-2.3531;-.8013,3.9154,-1.7381;.2527,-.7973,.6363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187987/Gau-3094.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187987/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF84 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 19 9 13 15 13 17 17 8 11 19 15 10 12 14 16 18 1.0013 1.0425 1.0403 1.5944 1.4364 0.9596 0.9866 1.6767 0.9598 0.9864 0.96 1.4442 1.6723 0.9608 0.9608 0.9604 0.9599 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 6 18 18 111.2399 110.8169 112.0687 107.6187 117.9931 118.4036 121.3947 119.2736 106.629 119.1693 117.0348 106.9041 125.185 106.5603 120.9275 120.9071 124.7465 106.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 13 7 1 1 1 13 7 1 2 3 5 8 19 2 3 5 8 19 9 13 17 15 7 9 13 17 15 7 11 16 4 6 14 11 16 4 6 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.4848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0775 181.2343 178.3905 177.4145 178.3206 179.5338 175.2116 181.5509 180.0257 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -142.9928 -9.3403 92.643 -133.7045 20.2742 -117.849 -104.9944 116.8824 114.7096 -113.2343 -120.8356 11.2206 -61.9231 84.7569 76.2613 -137.0587 -132.195 14.6583 92.9553 -120.1915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 270.4997714454 19 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= 210 RedAO= T EigKep= 5.30D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 24 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00065 0.00146 0.00202 0.00229 0.00233 0.00241 0.00301 0.00486 0.00538 0.01200 0.01256 0.01508 0.01647 0.01857 0.01981 0.02282 0.02591 0.02931 0.03135 0.03438 0.04863 0.06871 0.07781 0.10123 0.10629 0.12684 0.13021 0.13859 0.14237 0.14869 0.15649 0.15733 0.15942 0.16062 0.16086 0.16152 0.16702 0.37957 0.41502 0.46289 0.49948 0.50184 0.55198 0.55309 0.55393 0.55466 0.55483 0.55517 0.55544 0.57615 -2.39237747e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.88597 1.94915 1.94622 3.05617 2.78711 1.81992 1.86117 3.22591 1.82016 1.86103 1.81780 2.79338 3.22644 1.82073 1.82121 1.81802 1.82011 1.81985 1.97042 1.97522 1.99257 1.88672 2.15125 2.18051 2.21882 2.15527 1.87050 2.14104 2.16668 1.88636 2.22579 1.86392 2.18964 2.18690 2.22921 1.86411 3.13845 3.18388 3.16370 3.14243 3.12314 3.08093 3.17746 3.15873 3.16451 3.08684 -2.02546 0.70885 1.95641 -1.59246 0.70797 -2.10909 -1.61000 1.85613 1.79482 -1.82302 -2.19071 0.47464 -1.45324 1.57815 1.33571 -1.91608 -1.97078 1.26467 1.58092 -1.46682 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 -0.00004 -0.00019 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00007 0.00016 -0.00000 0.00001 0.00010 0.00016 0.00015 -0.00004 0.00003 0.00026 0.00025 -0.00009 -0.00010 -0.00002 0.00014 0.00009 -0.00006 0.00007 0.00009 0.00001 0.00007 -0.00006 0.00002 -0.00010 -0.00002 -0.00025 -0.00012 -0.00004 -0.00007 0.00079 -0.00035 0.00051 0.00052 -0.00004 0.00024 -0.00032 -0.00067 0.00043 -0.00038 0.00072 -0.00060 -0.00024 0.00012 0.00048 0.00094 -0.00047 0.00000 -0.00141 0.00001 -0.00000 0.00000 -0.00007 0.00001 0.00000 0.00002 -0.00012 0.00001 0.00002 0.00000 -0.00000 -0.00008 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00009 0.00002 0.00009 -0.00004 0.00002 -0.00011 0.00003 0.00002 0.00008 -0.00004 -0.00002 -0.00003 -0.00011 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00012 -0.00007 -0.00000 -0.00034 -0.00029 -0.00035 -0.00030 0.00006 0.00039 0.00007 0.00040 0.00013 0.00026 0.00013 0.00026 0.00024 -0.00054 0.00025 -0.00053 0.00012 -0.00027 0.00003 -0.00036 0.00002 -0.00003 -0.00004 -0.00026 -0.00001 0.00000 0.00001 -0.00010 -0.00001 0.00000 -0.00001 0.00004 -0.00006 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00010 0.00014 -0.00001 0.00002 0.00010 0.00017 0.00014 -0.00013 0.00004 0.00034 0.00021 -0.00007 -0.00021 0.00001 0.00016 0.00017 -0.00010 0.00005 0.00006 -0.00010 0.00007 -0.00002 0.00004 -0.00012 -0.00003 -0.00037 -0.00019 -0.00005 -0.00040 0.00050 -0.00070 0.00021 0.00058 0.00035 0.00031 0.00008 -0.00053 0.00069 -0.00024 0.00098 -0.00035 -0.00078 0.00038 -0.00005 0.00106 -0.00074 0.00003 -0.00177 1.88600 1.94912 1.94619 3.05590 2.78710 1.81992 1.86118 3.22581 1.82016 1.86103 1.81780 2.79342 3.22638 1.82072 1.82121 1.81802 1.82011 1.81985 1.97053 1.97536 1.99255 1.88674 2.15135 2.18068 2.21896 2.15514 1.87054 2.14138 2.16689 1.88629 2.22558 1.86393 2.18981 2.18707 2.22911 1.86416 3.13851 3.18379 3.16377 3.14241 3.12318 3.08081 3.17743 3.15836 3.16432 3.08679 -2.02586 0.70935 1.95572 -1.59226 0.70854 -2.10874 -1.60969 1.85621 1.79428 -1.82232 -2.19095 0.47562 -1.45360 1.57737 1.33609 -1.91613 -1.96971 1.26394 1.58095 -1.46858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000906 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.157888e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 19 9 13 15 13 17 17 8 11 19 15 10 12 14 16 18 0.998 1.0314 1.0299 1.6173 1.4749 0.9631 0.9849 1.7071 0.9632 0.9848 0.9619 1.4782 1.7074 0.9635 0.9637 0.9621 0.9632 0.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 6 18 18 112.897 113.1716 114.1658 108.1011 123.2574 124.934 127.1289 123.4876 107.1718 122.6723 124.1416 108.0804 127.5284 106.7948 125.4574 125.3001 127.7243 106.8058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 13 7 1 1 1 13 7 2 3 5 8 19 2 3 5 8 9 13 17 15 7 9 13 17 15 11 16 4 6 14 11 16 4 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.8199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4231 181.2667 180.048 178.9428 176.5243 182.0553 180.982 181.3129 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -116.0503 40.614 112.0943 -91.2415 40.5634 -120.8419 -92.2461 106.3486 102.8355 -104.4512 -125.5185 27.1948 -83.2647 90.4214 76.5306 -109.7834 -112.9172 72.4605 90.5799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0112845715 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6289,-.2713,.4674;-1.4271,-.8356,.6845;-.6827,.1011,-.5048;3.7349,.0983,2.6326;-.9027,1.5716,-1.9905;-1.6771,3.5395,-2.9461;1.4916,-1.5193,.8078;2.2675,-1.0284,1.1683;-2.636,-1.7897,1.0973;-3.1896,-2.2111,.4348;1.4646,-2.3768,1.2386;-3.2179,-1.5268,1.8152;-.8082,.6002,-1.8458;-.172,.2823,-2.4913;3.591,-.1692,1.7223;4.4595,-.2963,1.3339;-1.0003,3.2057,-2.3531;-.8013,3.9154,-1.7381;.2527,-.7973,.6363; 0.000000 1.001326 0.000000 1.042491 1.686943 0.000000 4.885438 5.595862 5.418413 0.000000 3.084241 3.636604 2.101908 6.712048 0.000000 5.222375 5.690796 4.332611 8.500252 2.320713 0.000000 2.483934 3.000243 3.012704 3.313485 4.807985 7.051538 0.000000 3.074639 3.731089 3.574756 2.359468 5.175728 7.304395 0.986375 0.000000 2.594327 1.594387 3.155423 6.819814 4.882258 6.757842 4.146553 4.962697 0.000000 3.212719 2.249690 3.537493 7.623223 5.041934 6.840203 4.746789 5.631797 0.960767 0.000000 3.067604 3.323218 3.713489 3.636477 5.623189 7.898356 0.959977 1.570894 4.144752 4.726000 0.000000 3.177412 2.227889 3.802578 7.186881 5.426179 7.121192 4.816117 5.545873 0.960845 1.540993 4.793833 0.000000 2.478491 2.974400 1.436414 6.399129 0.986577 3.256523 4.101638 4.604084 4.208825 4.333172 4.851977 4.871770 0.000000 3.044552 3.593117 2.059099 6.446133 1.564237 3.616836 4.110651 4.589327 4.821018 4.887303 4.864266 5.576434 0.960448 0.000000 4.403657 5.167373 4.826762 0.959634 6.083472 7.956229 2.658264 1.672340 6.464589 7.197470 3.103041 6.943516 5.716360 5.667326 0.000000 5.161653 5.946752 5.475493 1.538621 6.579797 8.407721 3.252780 2.316922 7.254729 7.936228 3.647846 7.790255 6.217974 6.034700 0.959879 0.000000 4.492535 5.073580 3.627072 7.545568 1.676701 0.959784 6.206955 6.403607 6.287643 6.473647 7.080915 6.685016 2.661300 3.041534 7.005614 7.461020 0.000000 4.735299 5.369648 4.010549 7.365548 2.359609 1.538679 6.424610 6.504339 6.629782 6.925400 7.320299 6.934287 3.316964 3.763334 6.924669 7.406202 0.960004 0.000000 1.040349 1.680894 1.727451 4.112598 3.721052 5.946859 1.444201 2.096639 3.088969 3.726836 2.079960 3.737295 3.039634 3.335797 3.566226 4.293549 5.150723 5.381290 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0099,.7733,-.3317;-.1028,1.7683,-.3341;-.7755,.3054,.1692;3.9162,-2.0242,-1.2163;-2.5067,-.872,.3552;-4.5306,-1.8063,-.2902;2.192,.104,.6484;2.6638,-.6657,.251;-.1758,3.361,-.3413;-.7144,3.8402,.2937;2.8466,.7807,.8362;-.2615,3.8236,-1.1791;-1.885,-.2936,.8574;-1.6948,-.7409,1.6858;3.4223,-2.0095,-.3937;3.8194,-2.6725,.1757;-3.5827,-1.9235,-.385;-3.4426,-2.3377,-1.2396;.9366,.5072,.0593; 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0.000000 0.998014 0.000000 1.031447 1.691432 0.000000 5.089630 5.612784 5.800241 0.000000 3.140290 3.665823 2.171077 7.444915 0.000000 5.227385 5.592607 4.390248 9.359373 2.396273 0.000000 2.507289 3.063656 3.066262 3.370496 4.970086 7.252759 0.000000 3.147775 3.756654 3.748124 2.417813 5.535930 7.720027 0.984817 0.000000 2.614406 1.617254 3.183830 6.647225 4.876557 6.502158 4.306734 4.992528 0.000000 3.299017 2.329144 3.690159 7.448657 5.217453 6.792808 4.899156 5.672696 0.963487 0.000000 3.169910 3.542970 3.695749 3.750256 5.617946 7.962438 0.961941 1.576026 4.561690 5.017867 0.000000 3.235692 2.294399 3.872547 6.865743 5.461480 6.863094 4.926323 5.491435 0.963744 1.550934 5.233583 0.000000 2.505509 3.020740 1.474877 6.989925 0.984887 3.335939 4.230473 4.905047 4.277722 4.576289 4.789615 4.979886 0.000000 3.159691 3.688441 2.166450 7.341650 1.575968 3.742914 4.433966 5.147179 4.915585 5.104251 4.868454 5.701191 0.962053 0.000000 4.567868 5.199355 5.171045 0.963061 6.748162 8.737477 2.692058 1.707361 6.386797 7.153020 3.124836 6.725580 6.270854 6.546897 0.000000 5.229043 5.951098 5.704942 1.546353 7.073343 9.004549 3.339783 2.398054 7.229019 7.984930 3.742919 7.600610 6.654139 6.851400 0.963162 0.000000 4.553141 5.049886 3.707660 8.478477 1.707077 0.963190 6.428064 6.853378 6.144771 6.519792 7.163561 6.557898 2.691745 3.127782 7.833012 8.070027 0.000000 5.056274 5.655895 4.275644 8.473127 2.419354 1.546456 6.734498 7.039612 6.844985 7.299243 7.524048 7.219126 3.374109 3.759779 7.836932 7.980975 0.963024 0.000000 1.029896 1.692811 1.730411 4.300430 3.813941 6.030677 1.478192 2.179813 3.159310 3.816007 2.176896 3.803051 3.097349 3.536102 3.721022 4.395071 5.277735 5.693660 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0015,.6377,-.1348;-.0986,1.6271,-.222;-.8184,.192,.3101;4.5509,-1.3409,-1.2592;-2.7014,-.8876,.361;-4.7919,-1.376,-.7036;2.189,-.1266,.8161;2.8298,-.6674,.2996;-.2071,3.2268,-.4334;-.5707,3.8716,.1833;2.6639,.285,1.5444;-.1599,3.6535,-1.2963;-2.0315,-.4058,.8987;-2.092,-.7228,1.805;3.941,-1.6276,-.5713;4.1298,-2.5566,-.4013;-3.8918,-1.689,-.5636;-3.8301,-2.555,-.9803;.9039,.353,.2651; 1.3948702 0.6420751 0.4799777 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= 215 215 215 215 215 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 1.06273968e-01 1.95128362e-01 -4.78605678e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000306663 -0.000267253 0.000174940 0.001135970 0.000846973 -0.000138660 -0.000216794 -0.000643271 0.001926184 0.000466882 0.001594373 0.003736044 -0.000151603 0.000971943 -0.000645496 -0.002628791 0.001611652 -0.002887760 0.000122876 0.000917708 -0.000473874 0.001042771 0.000034868 0.000377877 0.002059309 0.001011231 -0.000328137 -0.002005451 -0.002339919 -0.002325746 0.000486162 -0.003302183 0.000680654 -0.002211506 0.000382084 0.003215710 -0.000457963 0.000260800 0.000338276 0.001433806 -0.001273735 -0.002802828 -0.002649612 -0.000819538 -0.001429805 0.003690250 -0.000040341 -0.001819115 0.000797415 -0.002921452 0.000905671 0.001266150 0.002798760 0.001894322 -0.001873208 0.001177300 -0.000398257 0.003736044 0.001667944 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209287373844 -459.209289621942 -0.000002248098 -459.209289634799 -0.000000012858 -459.209289645143 -0.000000010344 -459.209289646132 -0.000000000988 -459.209289646169 -0.000000000037 -459.209289646175 -0.000000000007 -459.209289646 7 4.577445761089e+02 -1.607877182018e+03 4.254698517698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT3310.400S Tue Jul 18 19:11:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.688237 0.478229 0.524287 0.309060 0.473331 0.306524 -0.718994 0.481816 -0.599660 0.312432 0.306265 0.313309 -0.703943 0.297906 -0.608805 0.306834 -0.604718 0.307011 0.507354 1.00000 -19.31393 -19.29328 -19.27234 -19.27224 -19.27128 -19.27127 -1.21925 -1.18068 -1.16736 -1.16511 -1.15445 -1.15174 -0.73237 -0.73049 -0.70298 -0.68875 -0.68833 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48517 -0.46994 -0.46941 -0.46378 -0.46367 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02363 0.02579 0.02977 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09536 0.10385 0.10850 0.11241 0.12766 0.13855 0.14982 0.15483 0.16069 0.17186 0.17658 0.18962 0.19740 0.20565 0.24505 0.35049 0.36025 0.36287 0.36841 0.37222 0.37975 0.38163 0.38405 0.44228 0.44429 0.46405 0.48918 0.51848 0.75384 0.78090 0.78327 0.78826 0.79353 0.82182 0.83720 0.83961 0.85279 0.86513 0.86562 0.86849 0.88508 0.89378 0.91441 0.92637 0.94697 0.95298 1.09582 1.09956 1.10438 1.12016 1.12028 1.14272 1.15358 1.15399 1.19632 1.21933 1.22518 1.24811 1.26064 1.26600 1.31643 1.32393 1.34790 1.36091 1.38142 1.39813 1.40743 1.45995 1.47601 1.49042 1.53184 1.56000 1.57458 1.59513 1.60150 1.79727 1.80466 1.82933 1.84345 1.84478 1.89364 1.89787 1.90277 1.93512 1.94770 1.96698 2.14677 2.15655 2.21135 2.21886 2.22732 2.23868 2.25964 2.26287 2.33026 2.33604 2.42187 2.42387 2.42521 2.55280 2.58157 2.58889 2.62096 2.62305 2.93153 2.93285 2.93316 2.97708 2.98380 2.99823 2.99986 3.00011 3.01329 3.01451 3.12130 3.13080 3.15434 3.16668 3.17600 3.18679 3.19867 3.53010 3.55045 3.55226 3.56955 3.57980 3.60173 3.70030 3.71691 3.71852 3.72588 3.73740 3.74459 3.75945 4.78012 4.79426 4.79521 4.80750 4.82284 4.86741 5.17346 5.17593 5.21538 5.21990 5.26917 5.46474 5.48096 5.48233 5.53808 5.54249 5.66660 5.74468 49.68518 49.71340 49.71702 49.74259 49.76961 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714739 0.514261 0.538304 0.311988 0.487804 0.309423 -0.743870 0.488124 -0.624761 0.317889 0.309777 0.318599 -0.739645 0.308858 -0.623057 0.309439 -0.623001 0.311955 0.542652 1.00000 -9.16335354e-03 1.94564772e-01 -1.57920097e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0233 0.4945 -0.4014 0.6374 19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278 23.0800 1.8432 -24.9232 -1.2394 -0.1083 1.2278 1.8098 55.9618 6.6938 -11.2221 -106.9805 -45.4610 4.1989 4.4506 -26.2311 0.2655 -345.3745 -180.8938 -101.3151 -9.2563 -7.9673 -81.2751 -17.0526 -15.2516 -14.7822 -131.2611 -190.3671 -87.7026 115.8231 19.0218 15.9879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092896 1.323E-9 5.694E-6 7.6959759,-3.1361398,-4.5598361,-1.8240646,9.9166492,-13.2261734 C01 [X(H13O6)] -0.1814501 -0.010953 0.1727254 0.000002457 -0.000006743 -0.000003389 -0.000008924 -0.000001829 0.000007838 0.000007504 -0.000008146 0.000005218 -0.000007526 -0.000003818 -0.000002333 -0.000000886 0.000013437 -0.000010809 0.000004230 0.000005050 0.000002501 -0.000004791 -0.000005594 -0.000001318 0.000004651 0.000001106 0.000006091 -0.000003722 -0.000005654 -0.000003150 0.000003954 0.000002447 0.000000385 0.000003650 0.000001974 0.000001403 0.000006822 0.000005250 -0.000002369 0.000000109 0.000004273 0.000013763 0.000000502 0.000000622 -0.000001279 0.000007884 0.000006076 -0.000006328 -0.000001786 -0.000002644 0.000001804 -0.000004273 -0.000013171 -0.000004010 -0.000001047 -0.000002426 0.000000760 -0.000008807 0.000009790 -0.000004777 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4947,-.2754,.3077;-1.302,-.7671,.6279;-.6036,.0953,-.6486;3.6691,-.5335,3.2233;-1.0177,1.6074,-2.1505;-2.2308,3.5803,-2.7655;1.6794,-1.4709,.6694;2.3841,-1.1197,1.2609;-2.5906,-1.5397,1.2262;-3.1717,-2.1499,.7589;1.8348,-2.4121,.5455;-3.0519,-1.2639,2.0262;-.8271,.6537,-1.9953;-.4461,.2904,-2.8005;3.6275,-.5129,2.2613;4.467,-.1544,1.954;-1.39,3.2495,-2.4317;-.8004,4.0077,-2.362;.3824,-.7926,.4621; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF84 gas EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4947,-.2754,.3077;-1.302,-.7671,.6279;-.6036,.0953,-.6486;3.6691,-.5335,3.2233;-1.0177,1.6074,-2.1505;-2.2308,3.5803,-2.7655;1.6794,-1.4709,.6694;2.3841,-1.1197,1.2609;-2.5906,-1.5397,1.2262;-3.1717,-2.1499,.7589;1.8348,-2.4121,.5455;-3.0519,-1.2639,2.0262;-.8271,.6537,-1.9953;-.4461,.2904,-2.8005;3.6275,-.513,2.2613;4.467,-.1544,1.954;-1.39,3.2495,-2.4317;-.8004,4.0077,-2.362;.3824,-.7926,.4621; Optimization basicity/ CONF84 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF84/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 5 6 7 7 7 8 9 9 13 15 17 2 3 19 9 13 15 13 17 17 8 11 19 15 10 12 14 16 18 0.998 1.0314 1.0299 1.6173 1.4749 0.9631 0.9849 1.7071 0.9632 0.9848 0.9619 1.4782 1.7074 0.9635 0.9637 0.9621 0.9632 0.963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 6 18 18 112.897 113.1716 114.1658 108.1011 123.2574 124.934 127.1289 123.4876 107.1718 122.6723 124.1416 108.0804 127.5284 106.7948 125.4574 125.3001 127.7243 106.8058 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 13 7 1 1 1 13 7 1 2 3 5 8 19 2 3 5 8 19 9 13 17 15 7 9 13 17 15 7 11 16 4 6 14 11 16 4 6 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.8199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4231 181.2667 180.048 178.9428 176.5243 182.0553 180.982 181.3129 176.8629 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -116.0503 40.614 112.0943 -91.2415 40.5634 -120.8419 -92.2461 106.3486 102.8355 -104.4512 -125.5185 27.1948 -83.2647 90.4214 76.5306 -109.7834 -112.9172 72.4605 90.5799 -84.0425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00106 0.00109 0.00116 0.00171 0.00190 0.00550 0.01100 0.01139 0.01370 0.01485 0.01511 0.01705 0.01873 0.01948 0.02018 0.02080 0.02153 0.02299 0.02446 0.02467 0.02753 0.02916 0.03046 0.03165 0.03503 0.04445 0.07323 0.07953 0.09285 0.09341 0.10331 0.10356 0.10360 0.35344 0.36227 0.42749 0.46361 0.46422 0.53386 0.53514 0.53517 0.53827 0.54019 0.54023 0.54110 0.54153 Angle between quadratic step and forces= 71.91 degrees. 1 2 3 0.00147481 0.00000146 0.00000000 0.00000088 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.88597 1.94915 1.94622 3.05617 2.78711 1.81992 1.86117 3.22591 1.82016 1.86103 1.81780 2.79338 3.22644 1.82073 1.82121 1.81802 1.82011 1.81985 1.97042 1.97522 1.99257 1.88672 2.15125 2.18051 2.21882 2.15527 1.87050 2.14104 2.16668 1.88636 2.22579 1.86392 2.18964 2.18690 2.22921 1.86411 3.13845 3.18388 3.16370 3.14243 3.12314 3.08093 3.17746 3.15873 3.16451 3.08684 -2.02546 0.70885 1.95641 -1.59246 0.70797 -2.10909 -1.61000 1.85613 1.79482 -1.82302 -2.19071 0.47464 -1.45324 1.57815 1.33571 -1.91608 -1.97078 1.26467 1.58092 -1.46682 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00008 -0.00042 0.00006 -0.00000 0.00003 -0.00047 -0.00001 0.00001 -0.00001 0.00018 -0.00018 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00016 0.00009 -0.00005 0.00001 0.00001 0.00026 0.00022 -0.00042 0.00006 0.00100 -0.00005 -0.00004 -0.00077 0.00004 0.00061 0.00067 -0.00049 -0.00001 -0.00001 -0.00020 0.00006 -0.00005 0.00003 -0.00025 -0.00007 -0.00065 -0.00048 0.00001 -0.00206 -0.00123 -0.00233 -0.00149 0.00078 0.00131 0.00051 0.00104 -0.00016 0.00214 0.00009 0.00240 -0.00086 -0.00248 -0.00026 -0.00188 0.00245 0.00006 0.00068 -0.00172 0.00005 -0.00006 -0.00008 -0.00042 0.00006 -0.00000 0.00003 -0.00047 -0.00001 0.00001 -0.00001 0.00018 -0.00018 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00016 0.00009 -0.00005 0.00001 0.00001 0.00026 0.00022 -0.00042 0.00006 0.00099 -0.00005 -0.00004 -0.00077 0.00004 0.00061 0.00067 -0.00049 -0.00001 -0.00001 -0.00020 0.00006 -0.00005 0.00003 -0.00025 -0.00007 -0.00065 -0.00048 0.00001 -0.00206 -0.00123 -0.00233 -0.00149 0.00078 0.00131 0.00051 0.00104 -0.00016 0.00214 0.00009 0.00240 -0.00086 -0.00248 -0.00026 -0.00188 0.00245 0.00006 0.00067 -0.00172 1.88602 1.94909 1.94614 3.05575 2.78717 1.81992 1.86120 3.22544 1.82016 1.86105 1.81780 2.79356 3.22627 1.82072 1.82121 1.81802 1.82010 1.81985 1.97058 1.97531 1.99252 1.88673 2.15126 2.18077 2.21904 2.15484 1.87057 2.14203 2.16663 1.88632 2.22502 1.86396 2.19025 2.18757 2.22872 1.86411 3.13844 3.18368 3.16376 3.14238 3.12317 3.08068 3.17739 3.15808 3.16402 3.08685 -2.02752 0.70762 1.95408 -1.59396 0.70874 -2.10778 -1.60949 1.85718 1.79466 -1.82087 -2.19062 0.47704 -1.45410 1.57567 1.33545 -1.91796 -1.96832 1.26473 1.58159 -1.46854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.004520 0.001475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.002641e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4643279159 19 19 19 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) -0.0108634230 0.000000 0.998014 0.000000 1.031447 1.691432 0.000000 5.089630 5.612784 5.800241 0.000000 3.140290 3.665823 2.171077 7.444915 0.000000 5.227385 5.592607 4.390248 9.359373 2.396273 0.000000 2.507289 3.063656 3.066262 3.370496 4.970086 7.252759 0.000000 3.147775 3.756654 3.748124 2.417813 5.535930 7.720027 0.984817 0.000000 2.614406 1.617254 3.183830 6.647225 4.876557 6.502158 4.306734 4.992528 0.000000 3.299017 2.329144 3.690159 7.448657 5.217453 6.792808 4.899156 5.672696 0.963487 0.000000 3.169910 3.542970 3.695749 3.750256 5.617946 7.962438 0.961941 1.576026 4.561690 5.017867 0.000000 3.235692 2.294399 3.872547 6.865743 5.461480 6.863094 4.926323 5.491435 0.963744 1.550934 5.233583 0.000000 2.505509 3.020740 1.474877 6.989925 0.984887 3.335939 4.230473 4.905047 4.277722 4.576289 4.789615 4.979886 0.000000 3.159691 3.688441 2.166450 7.341650 1.575968 3.742914 4.433966 5.147179 4.915585 5.104251 4.868454 5.701191 0.962053 0.000000 4.567868 5.199355 5.171045 0.963061 6.748162 8.737477 2.692058 1.707361 6.386797 7.153020 3.124836 6.725580 6.270854 6.546897 0.000000 5.229043 5.951098 5.704942 1.546353 7.073343 9.004549 3.339783 2.398054 7.229019 7.984930 3.742919 7.600610 6.654139 6.851400 0.963162 0.000000 4.553141 5.049886 3.707660 8.478477 1.707077 0.963190 6.428064 6.853378 6.144771 6.519792 7.163561 6.557898 2.691745 3.127782 7.833012 8.070027 0.000000 5.056274 5.655895 4.275644 8.473127 2.419354 1.546456 6.734498 7.039612 6.844985 7.299243 7.524048 7.219126 3.374109 3.759779 7.836932 7.980975 0.963024 0.000000 1.029896 1.692811 1.730411 4.300430 3.813941 6.030677 1.478192 2.179813 3.159310 3.816007 2.176896 3.803051 3.097349 3.536102 3.721022 4.395071 5.277735 5.693660 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0015,.6377,-.1348;-.0986,1.6271,-.222;-.8184,.192,.3101;4.5509,-1.3409,-1.2592;-2.7014,-.8876,.361;-4.7919,-1.376,-.7036;2.189,-.1266,.8161;2.8298,-.6674,.2996;-.2071,3.2268,-.4334;-.5707,3.8716,.1833;2.6639,.285,1.5444;-.1599,3.6535,-1.2963;-2.0315,-.4058,.8987;-2.092,-.7228,1.805;3.941,-1.6276,-.5713;4.1298,-2.5566,-.4013;-3.8918,-1.689,-.5636;-3.8301,-2.555,-.9803;.9039,.353,.2651; 1.3948702 0.6420751 0.4799777 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289646173 -459.209289646 1 4.577445759810e+02 -1.607877181714e+03 4.254698515945e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.15D+01 1.35D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.47D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.26D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.02D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 26 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.84D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 314 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.866 -0.503 49.583 0.007 0.243 43.591 55.746 -0.929 55.580 -0.389 0.486 52.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1022.800S Tue Jul 18 19:14:06 2023 -19.31393 -19.29328 -19.27234 -19.27224 -19.27128 -19.27127 -1.21925 -1.18068 -1.16736 -1.16511 -1.15445 -1.15174 -0.73237 -0.73049 -0.70298 -0.68875 -0.68833 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48517 -0.46994 -0.46941 -0.46378 -0.46367 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02363 0.02579 0.02977 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09536 0.10385 0.10850 0.11241 0.12766 0.13855 0.14982 0.15483 0.16069 0.17186 0.17658 0.18962 0.19740 0.20565 0.24505 0.35049 0.36025 0.36287 0.36841 0.37222 0.37975 0.38163 0.38405 0.44228 0.44429 0.46405 0.48918 0.51848 0.75384 0.78090 0.78327 0.78826 0.79353 0.82182 0.83720 0.83961 0.85279 0.86513 0.86562 0.86849 0.88508 0.89378 0.91441 0.92637 0.94697 0.95298 1.09582 1.09956 1.10438 1.12016 1.12028 1.14272 1.15358 1.15399 1.19632 1.21933 1.22518 1.24811 1.26064 1.26600 1.31643 1.32393 1.34790 1.36091 1.38142 1.39813 1.40743 1.45995 1.47601 1.49042 1.53184 1.56000 1.57458 1.59513 1.60150 1.79727 1.80466 1.82933 1.84345 1.84478 1.89364 1.89787 1.90277 1.93512 1.94770 1.96698 2.14677 2.15655 2.21135 2.21886 2.22732 2.23868 2.25964 2.26287 2.33026 2.33604 2.42187 2.42387 2.42521 2.55280 2.58157 2.58889 2.62096 2.62305 2.93153 2.93285 2.93316 2.97708 2.98380 2.99823 2.99986 3.00011 3.01329 3.01451 3.12130 3.13080 3.15434 3.16668 3.17600 3.18679 3.19867 3.53010 3.55045 3.55226 3.56955 3.57980 3.60173 3.70030 3.71691 3.71852 3.72588 3.73740 3.74459 3.75945 4.78012 4.79426 4.79521 4.80750 4.82284 4.86741 5.17346 5.17593 5.21538 5.21990 5.26917 5.46474 5.48096 5.48233 5.53808 5.54249 5.66660 5.74468 49.68518 49.71340 49.71702 49.74259 49.76961 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714739 0.514260 0.538304 0.311988 0.487804 0.309423 -0.743870 0.488124 -0.624761 0.317889 0.309777 0.318599 -0.739645 0.308858 -0.623057 0.309439 -0.623001 0.311955 0.542652 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880479 0.054031 0.011726 0.057017 -0.001630 -0.001623 1.00000 -9.16349814e-03 1.94564539e-01 -1.57920062e-01 5.28661142e+01 -5.03088338e-01 4.95829629e+01 7.45160994e-03 2.43142531e-01 4.35910632e+01 -1.0266 -0.0010 -0.0004 0.0002 1.1755 1.4597 14.7594 18.3347 34.3164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7588 18.3326 34.3164 49.0262 62.3944 67.4356 73.5789 92.7571 97.1333 107.6198 180.8426 185.5043 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4947,-.2754,.3077;-1.302,-.7671,.6279;-.6036,.0953,-.6486;3.6691,-.5335,3.2233;-1.0177,1.6074,-2.1505;-2.2308,3.5803,-2.7655;1.6794,-1.4709,.6694;2.3841,-1.1197,1.2609;-2.5906,-1.5397,1.2262;-3.1717,-2.1499,.7589;1.8348,-2.4121,.5455;-3.0519,-1.2639,2.0262;-.8271,.6537,-1.9953;-.4461,.2904,-2.8005;3.6275,-.5129,2.2613;4.467,-.1544,1.954;-1.39,3.2495,-2.4317;-.8004,4.0077,-2.362;.3824,-.7926,.4621; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4947,-.2754,.3077;-1.302,-.7671,.6279;-.6036,.0953,-.6486;3.6691,-.5335,3.2233;-1.0177,1.6074,-2.1505;-2.2308,3.5803,-2.7655;1.6794,-1.4709,.6694;2.3841,-1.1197,1.2609;-2.5906,-1.5397,1.2262;-3.1717,-2.1499,.7589;1.8348,-2.4121,.5455;-3.0519,-1.2639,2.0262;-.8271,.6537,-1.9953;-.4461,.2904,-2.8005;3.6275,-.513,2.2613;4.467,-.1544,1.954;-1.39,3.2495,-2.4317;-.8004,4.0077,-2.362;.3824,-.7926,.4621; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF84 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4643279159 19 19 19 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) -0.0108634230 0.000000 0.998014 0.000000 1.031447 1.691432 0.000000 5.089630 5.612784 5.800241 0.000000 3.140290 3.665823 2.171077 7.444915 0.000000 5.227385 5.592607 4.390248 9.359373 2.396273 0.000000 2.507289 3.063656 3.066262 3.370496 4.970086 7.252759 0.000000 3.147775 3.756654 3.748124 2.417813 5.535930 7.720027 0.984817 0.000000 2.614406 1.617254 3.183830 6.647225 4.876557 6.502158 4.306734 4.992528 0.000000 3.299017 2.329144 3.690159 7.448657 5.217453 6.792808 4.899156 5.672696 0.963487 0.000000 3.169910 3.542970 3.695749 3.750256 5.617946 7.962438 0.961941 1.576026 4.561690 5.017867 0.000000 3.235692 2.294399 3.872547 6.865743 5.461480 6.863094 4.926323 5.491435 0.963744 1.550934 5.233583 0.000000 2.505509 3.020740 1.474877 6.989925 0.984887 3.335939 4.230473 4.905047 4.277722 4.576289 4.789615 4.979886 0.000000 3.159691 3.688441 2.166450 7.341650 1.575968 3.742914 4.433966 5.147179 4.915585 5.104251 4.868454 5.701191 0.962053 0.000000 4.567868 5.199355 5.171045 0.963061 6.748162 8.737477 2.692058 1.707361 6.386797 7.153020 3.124836 6.725580 6.270854 6.546897 0.000000 5.229043 5.951098 5.704942 1.546353 7.073343 9.004549 3.339783 2.398054 7.229019 7.984930 3.742919 7.600610 6.654139 6.851400 0.963162 0.000000 4.553141 5.049886 3.707660 8.478477 1.707077 0.963190 6.428064 6.853378 6.144771 6.519792 7.163561 6.557898 2.691745 3.127782 7.833012 8.070027 0.000000 5.056274 5.655895 4.275644 8.473127 2.419354 1.546456 6.734498 7.039612 6.844985 7.299243 7.524048 7.219126 3.374109 3.759779 7.836932 7.980975 0.963024 0.000000 1.029896 1.692811 1.730411 4.300430 3.813941 6.030677 1.478192 2.179813 3.159310 3.816007 2.176896 3.803051 3.097349 3.536102 3.721022 4.395071 5.277735 5.693660 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0015,.6377,-.1348;-.0986,1.6271,-.222;-.8184,.192,.3101;4.5509,-1.3409,-1.2592;-2.7014,-.8876,.361;-4.7919,-1.376,-.7036;2.189,-.1266,.8161;2.8298,-.6674,.2996;-.2071,3.2268,-.4334;-.5707,3.8716,.1833;2.6639,.285,1.5444;-.1599,3.6535,-1.2963;-2.0315,-.4058,.8987;-2.092,-.7228,1.805;3.941,-1.6276,-.5713;4.1298,-2.5566,-.4013;-3.8918,-1.689,-.5636;-3.8301,-2.555,-.9803;.9039,.353,.2651; 1.3948702 0.6420751 0.4799777 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289646177 -459.209289646 1 4.577445760408e+02 -1.607877181646e+03 4.254698514664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT29S Tue Jul 18 19:14:10 2023 -19.31393 -19.29328 -19.27234 -19.27224 -19.27128 -19.27127 -1.21925 -1.18068 -1.16736 -1.16511 -1.15445 -1.15174 -0.73237 -0.73049 -0.70298 -0.68875 -0.68833 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48517 -0.46994 -0.46941 -0.46378 -0.46367 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02363 0.02579 0.02977 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09536 0.10385 0.10850 0.11241 0.12766 0.13855 0.14982 0.15483 0.16069 0.17186 0.17658 0.18962 0.19740 0.20565 0.24505 0.35049 0.36025 0.36287 0.36841 0.37222 0.37975 0.38163 0.38405 0.44228 0.44429 0.46405 0.48918 0.51848 0.75384 0.78090 0.78327 0.78826 0.79353 0.82182 0.83720 0.83961 0.85279 0.86513 0.86562 0.86849 0.88508 0.89378 0.91441 0.92637 0.94697 0.95298 1.09582 1.09956 1.10438 1.12016 1.12028 1.14272 1.15358 1.15399 1.19632 1.21933 1.22518 1.24811 1.26064 1.26600 1.31643 1.32393 1.34790 1.36091 1.38142 1.39813 1.40743 1.45995 1.47601 1.49042 1.53184 1.56000 1.57458 1.59513 1.60150 1.79727 1.80466 1.82933 1.84345 1.84478 1.89364 1.89787 1.90277 1.93512 1.94770 1.96698 2.14677 2.15655 2.21135 2.21886 2.22732 2.23868 2.25964 2.26287 2.33026 2.33604 2.42187 2.42387 2.42521 2.55280 2.58157 2.58889 2.62096 2.62305 2.93153 2.93285 2.93316 2.97708 2.98380 2.99823 2.99986 3.00011 3.01329 3.01451 3.12130 3.13080 3.15434 3.16668 3.17600 3.18679 3.19867 3.53010 3.55045 3.55226 3.56955 3.57980 3.60173 3.70030 3.71691 3.71852 3.72588 3.73740 3.74459 3.75945 4.78012 4.79426 4.79521 4.80750 4.82284 4.86741 5.17346 5.17593 5.21538 5.21990 5.26917 5.46474 5.48096 5.48233 5.53808 5.54249 5.66660 5.74468 49.68518 49.71340 49.71702 49.74259 49.76961 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714739 0.514261 0.538304 0.311988 0.487804 0.309423 -0.743871 0.488124 -0.624761 0.317889 0.309777 0.318599 -0.739645 0.308858 -0.623057 0.309439 -0.623001 0.311955 0.542652 1.00000 -0.0233 0.4945 -0.4014 0.6374 19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278 23.0800 1.8432 -24.9232 -1.2394 -0.1083 1.2278 1.8098 55.9618 6.6938 -11.2221 -106.9805 -45.4610 4.1989 4.4506 -26.2311 0.2655 -345.3746 -180.8937 -101.3151 -9.2563 -7.9673 -81.2751 -17.0527 -15.2516 -14.7822 -131.2612 -190.3671 -87.7026 115.8231 19.0218 15.9879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF84 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.558e-09 Dipole=-0.1814501,-0.0109531,0.1727255 Quadrupole=7.6959767,-3.1361403,-4.5598364,-1.8240643,9.9166492,-13.2261729 PG=C01 [X(H13O6)] 0 -0.4946742884 -0.2754213982 0.3077240817 0 -1.3020365428 -0.7670677987 0.6278531722 0 -0.6035596764 0.0953183987 -0.6486118298 0 3.6691425012 -0.533479625 3.2232636762 0 -1.0176615715 1.607432287 -2.1504799603 0 -2.2307654211 3.5802988684 -2.765540965 0 1.6793865886 -1.4708983836 0.6693729865 0 2.384063844 -1.1196729588 1.2609253676 0 -2.5906423094 -1.5397048308 1.2262144395 0 -3.1716608637 -2.1499056178 0.7589038507 0 1.8348054932 -2.4120827464 0.5454892055 0 -3.0518669585 -1.2639487806 2.026234728 0 -0.8271415454 0.6536950803 -1.9952702394 0 -0.4460980419 0.2904441389 -2.8005038876 0 3.6275165794 -0.512949939 2.2613218774 0 4.4669718799 -0.1543914928 1.9540248315 0 -1.390022658 3.2494980549 -2.4316899253 0 -0.8003935262 4.0077130458 -2.3619578918 0 0.3824439417 -0.792649549 0.4620780852 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4947,-.2754,.3077;-1.302,-.7671,.6279;-.6036,.0953,-.6486;3.6691,-.5335,3.2233;-1.0177,1.6074,-2.1505;-2.2308,3.5803,-2.7655;1.6794,-1.4709,.6694;2.3841,-1.1197,1.2609;-2.5906,-1.5397,1.2262;-3.1717,-2.1499,.7589;1.8348,-2.4121,.5455;-3.0519,-1.2639,2.0262;-.8271,.6537,-1.9953;-.4461,.2904,-2.8005;3.6275,-.513,2.2613;4.467,-.1544,1.954;-1.39,3.2495,-2.4317;-.8004,4.0077,-2.362;.3824,-.7926,.4621; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF84 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4643279159 19 19 19 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) -0.0108634230 0.000000 0.998014 0.000000 1.031447 1.691432 0.000000 5.089630 5.612784 5.800241 0.000000 3.140290 3.665823 2.171077 7.444915 0.000000 5.227385 5.592607 4.390248 9.359373 2.396273 0.000000 2.507289 3.063656 3.066262 3.370496 4.970086 7.252759 0.000000 3.147775 3.756654 3.748124 2.417813 5.535930 7.720027 0.984817 0.000000 2.614406 1.617254 3.183830 6.647225 4.876557 6.502158 4.306734 4.992528 0.000000 3.299017 2.329144 3.690159 7.448657 5.217453 6.792808 4.899156 5.672696 0.963487 0.000000 3.169910 3.542970 3.695749 3.750256 5.617946 7.962438 0.961941 1.576026 4.561690 5.017867 0.000000 3.235692 2.294399 3.872547 6.865743 5.461480 6.863094 4.926323 5.491435 0.963744 1.550934 5.233583 0.000000 2.505509 3.020740 1.474877 6.989925 0.984887 3.335939 4.230473 4.905047 4.277722 4.576289 4.789615 4.979886 0.000000 3.159691 3.688441 2.166450 7.341650 1.575968 3.742914 4.433966 5.147179 4.915585 5.104251 4.868454 5.701191 0.962053 0.000000 4.567868 5.199355 5.171045 0.963061 6.748162 8.737477 2.692058 1.707361 6.386797 7.153020 3.124836 6.725580 6.270854 6.546897 0.000000 5.229043 5.951098 5.704942 1.546353 7.073343 9.004549 3.339783 2.398054 7.229019 7.984930 3.742919 7.600610 6.654139 6.851400 0.963162 0.000000 4.553141 5.049886 3.707660 8.478477 1.707077 0.963190 6.428064 6.853378 6.144771 6.519792 7.163561 6.557898 2.691745 3.127782 7.833012 8.070027 0.000000 5.056274 5.655895 4.275644 8.473127 2.419354 1.546456 6.734498 7.039612 6.844985 7.299243 7.524048 7.219126 3.374109 3.759779 7.836932 7.980975 0.963024 0.000000 1.029896 1.692811 1.730411 4.300430 3.813941 6.030677 1.478192 2.179813 3.159310 3.816007 2.176896 3.803051 3.097349 3.536102 3.721022 4.395071 5.277735 5.693660 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0015,.6377,-.1348;-.0986,1.6271,-.222;-.8184,.192,.3101;4.5509,-1.3409,-1.2592;-2.7014,-.8876,.361;-4.7919,-1.376,-.7036;2.189,-.1266,.8161;2.8298,-.6674,.2996;-.2071,3.2268,-.4334;-.5707,3.8716,.1833;2.6639,.285,1.5444;-.1599,3.6535,-1.2963;-2.0315,-.4058,.8987;-2.092,-.7228,1.805;3.941,-1.6276,-.5713;4.1298,-2.5566,-.4013;-3.8918,-1.689,-.5636;-3.8301,-2.555,-.9803;.9039,.353,.2651; 1.3948702 0.6420751 0.4799777 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= 210 RedAO= T EigKep= 6.02D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289646177 -459.209289646 1 4.577445760408e+02 -1.607877181646e+03 4.254698514664e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT159.700S Tue Jul 18 19:14:32 2023 -19.31393 -19.29328 -19.27234 -19.27224 -19.27128 -19.27127 -1.21925 -1.18068 -1.16736 -1.16511 -1.15445 -1.15174 -0.73237 -0.73049 -0.70298 -0.68875 -0.68833 -0.68225 -0.68215 -0.59301 -0.56259 -0.56043 -0.53696 -0.52027 -0.51405 -0.48517 -0.46994 -0.46941 -0.46378 -0.46367 -0.12462 -0.10485 -0.10433 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02363 0.02579 0.02977 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09536 0.10385 0.10850 0.11241 0.12766 0.13855 0.14982 0.15483 0.16069 0.17186 0.17658 0.18962 0.19740 0.20565 0.24505 0.35049 0.36025 0.36287 0.36841 0.37222 0.37975 0.38163 0.38405 0.44228 0.44429 0.46405 0.48918 0.51848 0.75384 0.78090 0.78327 0.78826 0.79353 0.82182 0.83720 0.83961 0.85279 0.86513 0.86562 0.86849 0.88508 0.89378 0.91441 0.92637 0.94697 0.95298 1.09582 1.09956 1.10438 1.12016 1.12028 1.14272 1.15358 1.15399 1.19632 1.21933 1.22518 1.24811 1.26064 1.26600 1.31643 1.32393 1.34790 1.36091 1.38142 1.39813 1.40743 1.45995 1.47601 1.49042 1.53184 1.56000 1.57458 1.59513 1.60150 1.79727 1.80466 1.82933 1.84345 1.84478 1.89364 1.89787 1.90277 1.93512 1.94770 1.96698 2.14677 2.15655 2.21135 2.21886 2.22732 2.23868 2.25964 2.26287 2.33026 2.33604 2.42187 2.42387 2.42521 2.55280 2.58157 2.58889 2.62096 2.62305 2.93153 2.93285 2.93316 2.97708 2.98380 2.99823 2.99986 3.00011 3.01329 3.01451 3.12130 3.13080 3.15434 3.16668 3.17600 3.18679 3.19867 3.53010 3.55045 3.55226 3.56955 3.57980 3.60173 3.70030 3.71691 3.71852 3.72588 3.73740 3.74459 3.75945 4.78012 4.79426 4.79521 4.80750 4.82284 4.86741 5.17346 5.17593 5.21538 5.21990 5.26917 5.46474 5.48096 5.48233 5.53808 5.54249 5.66660 5.74468 49.68518 49.71340 49.71702 49.74259 49.76961 49.78382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.714739 0.514261 0.538304 0.311988 0.487804 0.309423 -0.743871 0.488124 -0.624761 0.317889 0.309777 0.318599 -0.739645 0.308858 -0.623057 0.309439 -0.623001 0.311955 0.542652 1.00000 -0.0233 0.4945 -0.4014 0.6374 19.8165 -1.4204 -28.1867 -1.2394 -0.1083 1.2278 23.0800 1.8432 -24.9232 -1.2394 -0.1083 1.2278 1.8098 55.9618 6.6938 -11.2221 -106.9805 -45.4610 4.1989 4.4506 -26.2311 0.2655 -345.3746 -180.8937 -101.3151 -9.2563 -7.9673 -81.2751 -17.0527 -15.2516 -14.7822 -131.2612 -190.3671 -87.7026 115.8231 19.0218 15.9879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF84 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.558e-09 Dipole=-0.1814501,-0.0109531,0.1727255 Quadrupole=7.6959767,-3.1361403,-4.5598364,-1.8240643,9.9166492,-13.2261729 PG=C01 [X(H13O6)] 0 -0.4946742884 -0.2754213982 0.3077240817 0 -1.3020365428 -0.7670677987 0.6278531722 0 -0.6035596764 0.0953183987 -0.6486118298 0 3.6691425012 -0.533479625 3.2232636762 0 -1.0176615715 1.607432287 -2.1504799603 0 -2.2307654211 3.5802988684 -2.765540965 0 1.6793865886 -1.4708983836 0.6693729865 0 2.384063844 -1.1196729588 1.2609253676 0 -2.5906423094 -1.5397048308 1.2262144395 0 -3.1716608637 -2.1499056178 0.7589038507 0 1.8348054932 -2.4120827464 0.5454892055 0 -3.0518669585 -1.2639487806 2.026234728 0 -0.8271415454 0.6536950803 -1.9952702394 0 -0.4460980419 0.2904441389 -2.8005038876 0 3.6275165794 -0.512949939 2.2613218774 0 4.4669718799 -0.1543914928 1.9540248315 0 -1.390022658 3.2494980549 -2.4316899253 0 -0.8003935262 4.0077130458 -2.3619578918 0 0.3824439417 -0.792649549 0.4620780852 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4947,-.2754,.3077;-1.302,-.7671,.6279;-.6036,.0953,-.6486;3.6691,-.5335,3.2233;-1.0177,1.6074,-2.1505;-2.2308,3.5803,-2.7655;1.6794,-1.4709,.6694;2.3841,-1.1197,1.2609;-2.5906,-1.5397,1.2262;-3.1717,-2.1499,.7589;1.8348,-2.4121,.5455;-3.0519,-1.2639,2.0262;-.8271,.6537,-1.9953;-.4461,.2904,-2.8005;3.6275,-.513,2.2613;4.467,-.1544,1.954;-1.39,3.2495,-2.4317;-.8004,4.0077,-2.362;.3824,-.7926,.4621; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF84 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 265.4643279159 19 19 19 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) -0.0108634230 0.000000 0.998014 0.000000 1.031447 1.691432 0.000000 5.089630 5.612784 5.800241 0.000000 3.140290 3.665823 2.171077 7.444915 0.000000 5.227385 5.592607 4.390248 9.359373 2.396273 0.000000 2.507289 3.063656 3.066262 3.370496 4.970086 7.252759 0.000000 3.147775 3.756654 3.748124 2.417813 5.535930 7.720027 0.984817 0.000000 2.614406 1.617254 3.183830 6.647225 4.876557 6.502158 4.306734 4.992528 0.000000 3.299017 2.329144 3.690159 7.448657 5.217453 6.792808 4.899156 5.672696 0.963487 0.000000 3.169910 3.542970 3.695749 3.750256 5.617946 7.962438 0.961941 1.576026 4.561690 5.017867 0.000000 3.235692 2.294399 3.872547 6.865743 5.461480 6.863094 4.926323 5.491435 0.963744 1.550934 5.233583 0.000000 2.505509 3.020740 1.474877 6.989925 0.984887 3.335939 4.230473 4.905047 4.277722 4.576289 4.789615 4.979886 0.000000 3.159691 3.688441 2.166450 7.341650 1.575968 3.742914 4.433966 5.147179 4.915585 5.104251 4.868454 5.701191 0.962053 0.000000 4.567868 5.199355 5.171045 0.963061 6.748162 8.737477 2.692058 1.707361 6.386797 7.153020 3.124836 6.725580 6.270854 6.546897 0.000000 5.229043 5.951098 5.704942 1.546353 7.073343 9.004549 3.339783 2.398054 7.229019 7.984930 3.742919 7.600610 6.654139 6.851400 0.963162 0.000000 4.553141 5.049886 3.707660 8.478477 1.707077 0.963190 6.428064 6.853378 6.144771 6.519792 7.163561 6.557898 2.691745 3.127782 7.833012 8.070027 0.000000 5.056274 5.655895 4.275644 8.473127 2.419354 1.546456 6.734498 7.039612 6.844985 7.299243 7.524048 7.219126 3.374109 3.759779 7.836932 7.980975 0.963024 0.000000 1.029896 1.692811 1.730411 4.300430 3.813941 6.030677 1.478192 2.179813 3.159310 3.816007 2.176896 3.803051 3.097349 3.536102 3.721022 4.395071 5.277735 5.693660 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.0015,.6377,-.1348;-.0986,1.6271,-.222;-.8184,.192,.3101;4.5509,-1.3409,-1.2592;-2.7014,-.8876,.361;-4.7919,-1.376,-.7036;2.189,-.1266,.8161;2.8298,-.6674,.2996;-.2071,3.2268,-.4334;-.5707,3.8716,.1833;2.6639,.285,1.5444;-.1599,3.6535,-1.2963;-2.0315,-.4058,.8987;-2.092,-.7228,1.805;3.941,-1.6276,-.5713;4.1298,-2.5566,-.4013;-3.8918,-1.689,-.5636;-3.8301,-2.555,-.9803;.9039,.353,.2651; 1.3948702 0.6420751 0.4799777 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= 351 RedAO= T EigKep= 4.69D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949517599 -459.227383548529 -0.012434030930 -459.227428624823 -0.000045076294 -459.227460118536 -0.000031493713 -459.227468254044 -0.000008135508 -459.227468349122 -0.000000095078 -459.227468378437 -0.000000029314 -459.227468378915 -0.000000000479 -459.227468378924 -0.000000000008 -459.227468379 9 4.577001564714e+02 -1.607850191307e+03 4.254691019641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT339.900S Tue Jul 18 19:15:15 2023 -19.31502 -19.29340 -19.27223 -19.27215 -19.27213 -19.27206 -1.21975 -1.17998 -1.16699 -1.16448 -1.15381 -1.15130 -0.73262 -0.73079 -0.70209 -0.68868 -0.68828 -0.68098 -0.68091 -0.59360 -0.56300 -0.56078 -0.53792 -0.52079 -0.51574 -0.48645 -0.47181 -0.47119 -0.46474 -0.46466 -0.12614 -0.10561 -0.10524 -0.07796 -0.06574 -0.03373 -0.02405 -0.01991 -0.01766 -0.01372 -0.00858 -0.00290 0.02225 0.02462 0.02918 0.03624 0.04058 0.05228 0.05541 0.06223 0.07822 0.08984 0.09246 0.09974 0.10631 0.10843 0.12292 0.13322 0.14532 0.14636 0.15589 0.16583 0.17234 0.18388 0.19110 0.20034 0.23926 0.33610 0.34368 0.34855 0.35019 0.35411 0.36392 0.36661 0.36714 0.41568 0.42076 0.43397 0.45647 0.46192 0.47539 0.49183 0.49458 0.49842 0.50028 0.51198 0.53696 0.53742 0.57428 0.58388 0.60259 0.60957 0.61558 0.62085 0.63508 0.64745 0.65486 0.66181 0.67480 0.68113 0.72118 0.73255 0.74467 0.77050 0.77990 0.80416 0.80698 0.81431 0.82691 0.83407 0.84449 0.86366 0.86691 0.87314 0.88041 0.88424 0.89951 0.90608 0.90980 0.96010 0.96668 0.97375 0.98444 0.98786 0.99787 1.01020 1.01452 1.02520 1.03400 1.03783 1.05056 1.05545 1.06415 1.06772 1.07376 1.09623 1.12774 1.14226 1.15844 1.18321 1.20596 1.22482 1.22769 1.24660 1.25827 1.27745 1.31129 1.33216 1.34351 1.35099 1.36000 1.38369 1.39602 1.41205 1.41574 1.45552 1.47156 1.48999 1.50885 1.51726 1.54816 1.58118 1.60610 1.61481 1.62402 1.76230 1.78142 1.80616 2.06634 2.08305 2.08960 2.13475 2.15769 2.55064 2.55185 2.55394 2.59580 2.59780 2.60954 2.63387 2.64391 2.66513 2.73146 2.75487 2.78378 2.86026 2.90242 2.91159 2.91326 2.96502 2.97805 3.03050 3.03999 3.07801 3.09425 3.10643 3.11118 3.11287 3.13108 3.14504 3.14944 3.16405 3.17877 3.19072 3.20445 3.20731 3.21074 3.23534 3.25203 3.27400 3.28065 3.36056 3.36351 3.37970 3.43837 3.44735 3.53791 3.55263 3.55590 3.65293 3.65725 3.70444 3.78921 3.81181 3.81242 3.82377 3.83660 3.85765 3.87339 3.87507 3.88176 3.90349 3.94837 4.01996 4.03219 4.07630 4.08118 4.09942 4.14827 4.15947 4.23580 4.25047 4.42649 4.44244 4.44440 4.49041 4.52372 4.56887 4.62752 4.64961 4.64984 4.76646 4.77445 4.77900 4.79332 4.84773 4.84872 4.86555 4.89737 4.91309 4.96724 4.97731 4.98265 5.00944 5.05689 5.06167 5.07446 5.08930 5.09371 5.09548 5.09684 5.11617 5.15559 5.16788 5.19807 5.22363 5.26914 5.30261 5.31243 5.31801 5.32412 5.33008 5.33152 5.36582 5.37659 5.39421 5.42565 5.43830 5.44254 5.44540 5.44555 5.46198 5.55324 5.55451 5.61651 5.63018 5.64050 5.64212 5.66852 5.68093 5.71375 5.74695 6.54576 6.60414 6.77261 6.80270 6.82387 6.85679 6.87890 6.88029 6.88060 6.88133 6.89778 6.94213 6.96433 14.17725 14.18824 14.18884 14.19294 14.20066 14.20792 14.21093 14.21356 14.22018 14.22557 14.25306 14.25913 14.30694 14.33833 14.34367 14.36028 14.37315 14.41806 14.51546 14.53366 14.53497 14.54891 14.55247 14.68592 14.74507 14.92568 14.92882 14.93181 14.95512 14.95538 49.78811 49.83557 49.83755 49.84909 49.89676 49.92952 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.747063 0.505932 0.569233 0.253636 0.454330 0.251858 -0.654777 0.452995 -0.496454 0.254626 0.239196 0.255008 -0.656066 0.239867 -0.497554 0.251792 -0.497543 0.253426 0.567557 1.00000 -0.0278 0.5268 -0.3942 0.6585 18.7123 -2.0587 -28.1814 -1.2333 -0.1350 1.1588 22.5549 1.7839 -24.3388 -1.2333 -0.1350 1.1588 1.2464 54.6781 6.7458 -10.6350 -103.5933 -43.9287 4.2286 4.6040 -25.3777 0.0756 -377.7593 -192.5608 -101.3963 -9.4693 -8.3144 -79.0726 -16.1770 -15.2419 -15.0220 -139.0162 -192.3925 -88.3892 111.8441 18.7151 15.8612 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF84 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274684 RMSD=3.348e-09 Dipole=-0.1913477,-0.0195481,0.1735892 Quadrupole=7.5335026,-3.1102371,-4.4232655,-1.7887883,9.6850147,-12.914996 PG=C01 [X(H13O6)] 0 -0.4946742884 -0.2754213982 0.3077240817 0 -1.3020365428 -0.7670677987 0.6278531722 0 -0.6035596764 0.0953183987 -0.6486118298 0 3.6691425012 -0.533479625 3.2232636762 0 -1.0176615715 1.607432287 -2.1504799603 0 -2.2307654211 3.5802988684 -2.765540965 0 1.6793865886 -1.4708983836 0.6693729865 0 2.384063844 -1.1196729588 1.2609253676 0 -2.5906423094 -1.5397048308 1.2262144395 0 -3.1716608637 -2.1499056178 0.7589038507 0 1.8348054932 -2.4120827464 0.5454892055 0 -3.0518669585 -1.2639487806 2.026234728 0 -0.8271415454 0.6536950803 -1.9952702394 0 -0.4460980419 0.2904441389 -2.8005038876 0 3.6275165794 -0.512949939 2.2613218774 0 4.4669718799 -0.1543914928 1.9540248315 0 -1.390022658 3.2494980549 -2.4316899253 0 -0.8003935262 4.0077130458 -2.3619578918 0 0.3824439417 -0.792649549 0.4620780852