Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF18 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:-.505,.0464,-1.2931;.558,1.2669,-.4594;-.8281,.0224,-2.1948;-1.6279,1.1856,-.4717;.9383,-.7215,-1.3259;1.5316,-1.2128,.7698;-1.5298,-1.2749,.6904;-1.1682,-.9065,-.1715;1.0964,1.7005,.2344;1.1708,.995,.8929;-1.9772,-.4991,1.0417;.1903,-1.1402,1.4648;1.883,-1.0489,-1.2314;2.3534,-.2268,-1.0723;-2.0574,1.7963,.1694;-1.2828,2.1656,.6029;1.1409,-.9924,1.6292; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187227/Gau-10570.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187227/" 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/ CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 12 10 17 14 16 1.8206 0.9581 1.7982 1.6352 1.6142 0.9794 0.9841 1.0043 2.0384 0.9694 1.0046 0.962 1.8912 0.9678 0.976 0.9605 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 13 8 8 11 1 2 7 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 7 7 8 9 12 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 9 15 17 11 12 12 7 10 17 6 14 14 16 12 130.137 74.379 78.9685 108.5079 103.6001 105.4874 120.0371 149.0782 78.4669 95.7001 160.4146 164.4283 157.1502 100.6645 89.8768 102.4768 163.8186 101.6244 164.9379 87.5027 101.3786 89.4672 100.3929 102.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 5 5 13 13 9 9 -1 -2 168.9599 estimate D2E/DX2|estimate D2E/DX2 179.6866 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 8 2 3 5 8 2 2 3 3 4 4 8 8 2 3 4 5 1 1 17 17 13 11 12 8 11 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 12 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 8 8 8 8 9 15 13 13 17 8 8 12 12 17 9 9 9 9 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 10 16 5 14 12 1 1 17 17 6 -176.4582 88.7452 -75.4192 16.9564 -39.2826 -167.6723 -7.8688 73.8871 70.4559 -18.4726 -161.7033 109.3682 41.9041 -47.0244 -37.0414 -125.9699 23.8027 -144.3751 -45.2127 104.0512 11.2421 30.4359 -31.829 69.5847 62.1098 40.275 -62.401 -2.9514 -103.8493 -32.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 294.8647826029 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= 3.70D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 23 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00154 0.00282 0.00469 0.00499 0.00680 0.01471 0.02025 0.02664 0.03009 0.03434 0.04434 0.04603 0.04838 0.05220 0.06221 0.06300 0.06849 0.07618 0.07995 0.08571 0.08841 0.09736 0.10105 0.10178 0.12096 0.14641 0.15975 0.17053 0.19097 0.19553 0.21470 0.24806 0.27608 0.44458 0.44830 0.50476 0.51333 0.51998 0.53315 0.54629 0.55057 0.55114 0.56035 0.60827 -1.92499066e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48167 1.81624 3.41787 3.05775 3.26776 1.85665 1.86867 1.91627 3.66928 1.84439 1.88048 1.82894 3.60817 1.83990 1.84875 1.81787 1.82880 2.30470 1.25646 1.40526 1.79472 1.85160 1.86490 2.15318 2.55197 1.30589 1.62418 2.80443 2.83755 2.76920 1.75207 1.59543 1.85965 2.79114 1.78182 2.82918 1.58706 1.80304 1.77552 1.74957 1.78899 2.99793 3.10582 2.95870 1.28855 -1.50606 0.08217 -0.75603 -3.02031 -0.10851 1.15121 1.11592 -0.65394 -2.88996 1.62336 0.51151 -1.25835 -0.67423 -2.44409 0.39906 -2.50745 -0.77072 1.81214 0.54906 0.68789 -0.47743 1.33416 1.10920 0.73833 -1.13109 0.12347 -1.64404 -0.69153 0.00003 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00056 0.00002 0.00008 -0.00079 -0.00015 0.00007 0.00003 0.00013 -0.00045 0.00002 0.00007 0.00003 -0.00012 0.00007 0.00004 -0.00001 0.00004 -0.00010 0.00003 0.00011 0.00016 -0.00030 -0.00006 -0.00022 0.00032 -0.00023 0.00064 0.00016 -0.00004 0.00023 -0.00001 -0.00035 0.00018 0.00007 -0.00018 -0.00013 -0.00038 0.00018 0.00048 -0.00009 0.00011 0.00028 -0.00038 -0.00046 -0.00009 -0.00044 0.00022 0.00145 0.00150 0.00109 0.00172 0.00011 -0.00028 0.00007 -0.00033 0.00019 -0.00021 0.00006 -0.00034 -0.00062 -0.00003 -0.00051 -0.00036 -0.00003 -0.00104 -0.00080 -0.00067 0.00117 0.00060 0.00048 -0.00032 -0.00022 0.00025 0.00048 0.00001 0.00036 0.00015 -0.00007 -0.00003 -0.00001 -0.00003 0.00012 -0.00002 0.00002 0.00001 0.00062 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00017 0.00015 -0.00011 -0.00009 0.00003 0.00002 0.00004 -0.00016 0.00024 0.00012 0.00000 0.00004 0.00002 -0.00001 0.00019 -0.00007 -0.00013 -0.00010 -0.00011 0.00006 0.00014 0.00001 0.00013 0.00027 -0.00006 -0.00037 -0.00010 -0.00021 0.00009 -0.00009 -0.00008 -0.00025 -0.00008 -0.00017 -0.00030 -0.00011 -0.00024 -0.00006 -0.00019 -0.00001 -0.00014 -0.00052 -0.00010 -0.00031 -0.00032 0.00026 -0.00034 0.00022 0.00027 -0.00010 0.00034 0.00015 0.00015 0.00012 -0.00003 -0.00008 0.00002 0.00044 -0.00064 -0.00023 0.00004 0.00003 0.00010 -0.00033 -0.00000 0.00009 0.00003 0.00050 0.00009 0.00001 -0.00002 0.00006 -0.00011 -0.00014 0.00026 0.00005 -0.00040 -0.00003 -0.00020 0.00036 -0.00039 0.00088 0.00028 -0.00004 0.00027 0.00001 -0.00036 0.00038 -0.00000 -0.00031 -0.00023 -0.00049 0.00024 0.00062 -0.00009 0.00025 0.00056 -0.00044 -0.00083 -0.00019 -0.00065 0.00031 0.00136 0.00142 0.00084 0.00164 -0.00006 -0.00058 -0.00004 -0.00057 0.00013 -0.00039 0.00004 -0.00048 -0.00114 -0.00014 -0.00082 -0.00068 0.00023 -0.00138 -0.00058 -0.00040 0.00107 0.00094 0.00063 -0.00016 -0.00010 0.00021 3.48159 1.81626 3.41831 3.05711 3.26754 1.85670 1.86869 1.91636 3.66894 1.84439 1.88057 1.82897 3.60867 1.83999 1.84876 1.81786 1.82886 2.30459 1.25632 1.40552 1.79476 1.85121 1.86487 2.15298 2.55233 1.30550 1.62505 2.80471 2.83750 2.76947 1.75208 1.59507 1.86003 2.79114 1.78151 2.82895 1.58657 1.80328 1.77614 1.74948 1.78924 2.99849 3.10538 2.95787 1.28836 -1.50672 0.08248 -0.75467 -3.01889 -0.10767 1.15285 1.11586 -0.65453 -2.89000 1.62279 0.51164 -1.25874 -0.67418 -2.44457 0.39793 -2.50758 -0.77155 1.81146 0.54928 0.68651 -0.47801 1.33376 1.11027 0.73927 -1.13047 0.12331 -1.64414 -0.69131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000015 0.001488 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.283282e-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 1 2 4 5 6 6 7 7 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 12 10 17 14 16 1.8424 0.9611 1.8087 1.6181 1.7292 0.9825 0.9889 1.014 1.9417 0.976 0.9951 0.9678 1.9094 0.9736 0.9783 0.962 0.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 13 8 8 11 1 2 7 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 7 7 8 9 12 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 9 15 17 11 12 12 7 10 17 6 14 14 16 12 132.0497 71.9897 80.5156 102.8297 106.0891 106.8509 123.368 146.2174 74.822 93.0584 160.682 162.5795 158.6634 100.3863 91.4114 106.5504 159.9208 102.091 162.1001 90.9318 103.3065 101.73 100.2429 102.5018 -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 A25 1 5 13 9 -1 171.7686 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 8 2 3 5 8 2 2 3 3 4 4 8 8 2 3 4 5 1 1 17 17 13 11 12 8 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 8 8 8 8 9 15 13 13 17 8 8 12 12 9 9 9 9 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 10 16 5 14 12 1 1 17 17 169.521 73.8285 -86.2911 4.7077 -43.3173 -173.0511 -6.2174 65.9595 63.9373 -37.4682 -165.5827 93.0117 29.3074 -72.0981 -38.6303 -140.0359 22.8646 -143.6662 -44.1592 103.8277 31.4586 39.4129 -27.3548 76.4419 63.5526 42.3031 -64.8069 7.0745 -94.1968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0162623706 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:-.505,.0464,-1.2931;.558,1.2669,-.4594;-.8281,.0224,-2.1948;-1.6279,1.1856,-.4717;.9383,-.7215,-1.3259;1.5316,-1.2128,.7698;-1.5298,-1.2749,.6904;-1.1682,-.9065,-.1715;1.0964,1.7005,.2344;1.1708,.995,.8929;-1.9772,-.4991,1.0417;.1903,-1.1402,1.4648;1.883,-1.0489,-1.2314;2.3534,-.2268,-1.0723;-2.0574,1.7963,.1694;-1.2828,2.1656,.6029;1.1409,-.9924,1.6292; 0.000000 1.820585 0.000000 0.958133 2.545868 0.000000 1.798179 2.187447 2.227492 0.000000 1.635193 2.202066 2.104422 3.309412 0.000000 3.160472 2.933808 3.985281 4.156427 2.232742 0.000000 2.594215 3.484391 3.240271 2.722859 3.234616 3.063011 0.000000 1.614216 2.790340 2.252128 2.162976 2.409124 2.875503 1.004647 0.000000 2.762919 0.979425 3.524279 2.861052 2.885399 2.993797 3.994653 3.476985 0.000000 2.913172 1.509307 3.804616 3.119445 2.814885 2.240476 3.533594 3.196788 0.967846 0.000000 2.813551 3.434967 3.473771 2.291427 3.762289 3.590915 0.961965 1.514063 3.864824 3.487720 0.000000 3.081793 3.103482 3.972589 3.530624 2.919380 1.512412 1.891172 2.139551 3.225554 2.418180 2.299562 0.000000 2.627916 2.777447 3.070165 4.230430 1.004271 2.038374 3.923146 3.233122 3.213422 3.032716 4.513312 3.184806 0.000000 2.879893 2.414553 3.382887 4.266896 1.520402 2.245223 4.391430 3.697964 2.646083 2.598760 4.826723 3.456958 0.960451 0.000000 2.758826 2.741552 3.201131 0.984091 4.189237 4.721867 3.159430 2.865717 3.155969 3.403916 2.456906 3.918348 5.058084 5.009003 0.000000 2.947975 2.307486 3.553406 1.494711 4.121720 4.400183 3.450410 3.170273 2.452061 2.733867 2.788447 3.720345 4.870241 4.663829 0.961438 0.000000 3.511107 3.131467 4.419246 4.101676 2.974393 0.969446 2.844951 2.929487 3.032936 2.119628 3.211071 0.975981 2.955815 3.058546 4.487443 4.110979 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:-.3471,-.4327,1.2846;-.085,-1.3992,-.2359;-.5519,-.7241,2.1741;-1.9402,-.4661,.4514;1.2854,-.4314,1.1905;1.894,.7333,-.6145;-.7253,1.9697,.3818;-.5322,1.1189,.88;.1195,-1.6132,-1.1695;.4849,-.7748,-1.4862;-1.5203,1.7185,-.0981;.6457,1.5534,-.8525;2.2594,-.51,.9589;2.2513,-1.2588,.3574;-2.6589,-.4552,-.2208;-2.1994,-.8409,-.9722;1.3858,1.1378,-1.3342; 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0.000000 1.842420 0.000000 0.961112 2.586559 0.000000 1.808659 2.145959 2.271227 0.000000 1.618090 2.242822 2.107980 3.279379 0.000000 3.186639 2.908996 4.014532 4.130535 2.205112 0.000000 2.685665 3.414081 3.375604 2.665618 3.248820 3.070852 0.000000 1.729225 2.792783 2.396284 2.150292 2.430434 2.882454 0.995106 0.000000 2.788607 0.982499 3.566792 2.763795 2.974985 3.004952 3.852869 3.435286 0.000000 2.973933 1.521187 3.871847 3.103931 2.864324 2.230710 3.435581 3.185248 0.973633 0.000000 2.868369 3.333761 3.556738 2.197591 3.758151 3.631582 0.967833 1.508044 3.681717 3.396103 0.000000 3.184349 3.065956 4.089549 3.536129 2.936596 1.524168 1.909362 2.174741 3.140076 2.335520 2.373851 0.000000 2.625347 2.861371 3.085145 4.213624 1.014045 1.941698 3.882114 3.208660 3.372125 3.102517 4.479531 3.128692 0.000000 2.957429 2.683356 3.402441 4.414531 1.550072 2.335609 4.520501 3.831596 3.053934 2.931660 4.981722 3.611925 0.961977 0.000000 2.768036 2.676972 3.254939 0.988856 4.141655 4.646391 3.000086 2.785257 3.000269 3.331448 2.250238 3.839117 5.017915 5.169348 0.000000 2.955683 2.220199 3.589595 1.501578 4.075620 4.329904 3.311176 3.114637 2.261413 2.651626 2.624590 3.642335 4.838208 4.847285 0.967759 0.000000 3.563119 3.070333 4.477207 4.085385 2.955665 0.976010 2.856196 2.948495 2.957894 2.032924 3.271317 0.978317 2.872844 3.183846 4.405351 4.026691 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:-.2856,-.6882,1.2819;-.1359,-1.3362,-.4363;-.4501,-1.1245,2.1224;-1.8979,-.5224,.4792;1.3204,-.6033,1.1039;1.899,.7397,-.5466;-.7234,1.8682,.5848;-.4958,1.0103,1.0348;-.0685,-1.3586,-1.4162;.4,-.5267,-1.6074;-1.5536,1.6232,.1518;.6596,1.6123,-.7065;2.2997,-.5534,.8454;2.4347,-1.3565,.3333;-2.6065,-.3368,-.185;-2.1756,-.6565,-.9903;1.3837,1.2114,-1.2281; 2.0382952 1.3714106 1.2850163 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= 4.14D-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 -7.96381476e-02 -4.09014672e-01 2.04303816e-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 -0.000077210 0.001900034 -0.000291334 -0.002107216 -0.001128664 -0.003096474 -0.000898973 -0.000007485 -0.003214323 0.001498606 -0.002272001 -0.003004643 -0.001411677 -0.000076189 -0.001077874 0.002085501 -0.002333226 -0.003203658 0.002201059 -0.001829010 0.002137575 -0.000854663 -0.000623218 -0.000992778 0.000419541 0.002771765 0.000482285 0.001112850 -0.002308807 0.003739899 -0.003596566 0.002151673 0.001284162 -0.003139079 -0.001848714 0.000335288 0.000829051 -0.002524436 0.002342690 0.003120050 0.002533794 -0.000811764 -0.003548475 -0.000689360 0.001539448 0.002982643 0.003165535 0.001961396 0.001384557 0.003118309 0.001870107 0.003739899 0.002117184 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782868359 -458.300783433274 -0.000000564915 -458.300783399629 0.000000033645 -458.300783453607 -0.000000053977 -458.300783453872 -0.000000000265 -458.300783453990 -0.000000000118 -458.300783453984 0.000000000006 -458.300783454 7 4.568455773616e+02 -1.686312200482e+03 4.753967359596e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7131.700S Tue Jul 18 13:24:28 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 -1.153442 0.352802 0.242494 0.383195 0.428005 0.300266 -0.720560 0.418746 -0.679970 0.311464 0.273406 0.376030 -0.685321 0.239564 -0.660701 0.263155 -0.689131 -1.00000 -18.96798 -18.96162 -18.96038 -18.96009 -18.95590 -18.91698 -0.86285 -0.85380 -0.84798 -0.84495 -0.83755 -0.76677 -0.37564 -0.36754 -0.36432 -0.36063 -0.35788 -0.28361 -0.25555 -0.25141 -0.24168 -0.23359 -0.21956 -0.16874 -0.16365 -0.15840 -0.15486 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28624 0.29407 0.29773 0.31344 0.31966 0.32268 0.33878 0.34538 0.34985 0.35548 0.36323 0.36884 0.37935 0.38984 0.39199 0.40076 0.40197 0.42102 0.42925 0.45192 0.46572 0.52577 0.54009 0.56326 0.57504 0.60712 0.65611 0.66993 0.67366 0.68057 0.68401 0.70585 0.73286 0.74674 0.75648 0.78503 0.79936 1.07626 1.09429 1.10890 1.12353 1.13014 1.14849 1.15563 1.16141 1.17092 1.17996 1.19015 1.19136 1.20830 1.22987 1.24651 1.25832 1.26870 1.32963 1.36717 1.40452 1.40887 1.42798 1.43293 1.46227 1.47087 1.50803 1.53042 1.53995 1.54590 1.57994 1.59117 1.61647 1.61855 1.67696 1.70090 1.70985 1.72295 1.75374 1.77326 1.79785 1.84444 1.88313 1.89435 1.92493 1.95574 1.97228 2.07189 2.18405 2.20555 2.22292 2.25919 2.33885 2.39295 2.42432 2.46791 2.57562 2.59521 2.64727 2.68572 2.73000 2.73987 2.80112 2.81939 2.84961 2.86669 2.88854 2.93124 2.95296 3.07080 3.21859 3.25596 3.26498 3.27079 3.27385 3.28320 3.28649 3.30140 3.31241 3.31376 3.32574 3.37541 3.39230 3.46830 3.47830 3.50455 3.52423 3.55481 3.82243 3.85093 3.85898 3.87462 3.93058 4.04090 4.06041 4.06848 4.08173 4.08328 4.11904 5.14399 5.15626 5.16870 5.18916 5.20976 5.24651 5.33423 5.49338 5.52452 5.53949 5.55072 5.59087 5.75319 5.76737 5.79844 5.82753 5.83989 5.87570 50.03597 50.04264 50.04911 50.05903 50.07591 50.16975 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 -1.145210 0.342872 0.244564 0.376162 0.429490 0.350885 -0.695073 0.381434 -0.686210 0.331218 0.290081 0.364770 -0.710935 0.233424 -0.672606 0.282133 -0.716999 -1.00000 1.31492908e-01 -5.68658477e-01 2.88304652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3342 -1.4454 0.7328 1.6546 -63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629 -7.1336 2.1055 5.0281 -4.4482 -0.2650 -3.4629 20.6744 -14.5364 12.2696 2.8529 -3.1343 -9.1781 -14.7182 -1.7347 6.9646 10.5329 -858.4379 -428.4472 -321.2320 -37.4248 -29.4305 -10.4736 -29.4342 1.5641 -14.4914 -170.6502 -182.8892 -140.4051 16.1016 15.1326 -1.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 2.455E-9 2.43E-5 -1.6909257,-3.9778861,5.6688117,3.7139878,-0.6834633,0.4599484 C01 [X(H11O6)] 0.2133991 0.204135 -0.5801484 0.000037369 -0.000064362 -0.000010099 0.000001265 -0.000005988 0.000056584 -0.000010166 0.000009640 0.000005394 -0.000021363 0.000000988 0.000017452 0.000030559 -0.000002909 0.000003362 -0.000005481 0.000012016 0.000024409 -0.000010271 0.000000115 0.000021160 -0.000018448 0.000030292 -0.000041403 0.000006825 0.000060654 -0.000041864 -0.000013140 -0.000032493 0.000018320 -0.000015951 -0.000001059 -0.000010162 0.000036282 -0.000001670 0.000041461 -0.000007323 0.000018868 -0.000019153 -0.000003438 -0.000013014 -0.000006925 -0.000007778 0.000004846 -0.000005251 0.000011377 0.000002521 0.000000097 -0.000010318 -0.000018445 -0.000053380 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:-.475,.0773,-1.3769;.5176,1.2851,-.4021;-.7655,.0736,-2.2931;-1.6228,1.1591,-.4916;.9355,-.7141,-1.3289;1.5485,-1.1855,.7362;-1.5223,-1.2036,.7386;-1.1808,-.9176,-.1513;.9424,1.7338,.3619;1.112,.9899,.9667;-1.9863,-.4,1.0139;.2285,-1.1067,1.4942;1.8512,-1.1238,-1.1808;2.4458,-.3718,-1.2607;-2.0541,1.7019,.2134;-1.2738,2.0964,.6284;1.1854,-.938,1.6077; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF18 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:-.475,.0773,-1.3769;.5176,1.2851,-.4021;-.7655,.0736,-2.2931;-1.6228,1.1591,-.4916;.9355,-.7141,-1.3289;1.5485,-1.1855,.7362;-1.5223,-1.2036,.7386;-1.1808,-.9176,-.1513;.9424,1.7337,.3619;1.112,.9899,.9667;-1.9863,-.4,1.0139;.2285,-1.1067,1.4942;1.8512,-1.1238,-1.1808;2.4458,-.3718,-1.2607;-2.0541,1.7019,.2134;-1.2738,2.0964,.6284;1.1854,-.938,1.6077; Optimization acidity/ CONF18 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/CONF18/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 12 10 17 14 16 1.8424 0.9611 1.8087 1.6181 1.7292 0.9825 0.9889 1.014 1.9417 0.976 0.9951 0.9678 1.9094 0.9736 0.9783 0.962 0.9678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 13 8 8 11 1 2 7 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 2 4 6 7 7 7 8 9 12 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 9 15 17 11 12 12 7 10 17 6 14 14 16 12 132.0497 71.9897 80.5156 102.8297 106.0891 106.8509 123.368 146.2174 74.822 93.0584 160.682 162.5795 158.6634 100.3863 91.4114 106.5504 159.9208 102.091 162.1001 90.9318 103.3065 101.73 100.2429 102.5018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 5 5 13 13 9 9 -1 -2 171.7686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9503 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 8 2 3 5 8 2 2 3 3 4 4 8 8 2 3 4 5 1 1 17 17 13 11 12 8 11 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 12 2 2 2 2 4 4 4 4 13 13 13 13 13 13 13 13 8 8 8 8 9 15 13 13 17 8 8 12 12 17 9 9 9 9 15 15 15 15 6 14 6 14 6 14 6 14 7 7 7 7 10 16 5 14 12 1 1 17 17 6 169.521 73.8285 -86.2911 4.7077 -43.3173 -173.0511 -6.2174 65.9595 63.9373 -37.4682 -165.5827 93.0117 29.3074 -72.0981 -38.6303 -140.0359 22.8646 -143.6662 -44.1592 103.8277 31.4586 39.4129 -27.3548 76.4419 63.5526 42.3031 -64.8069 7.0745 -94.1968 -39.6216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00059 0.00075 0.00082 0.00090 0.00257 0.00378 0.00461 0.00625 0.00679 0.00768 0.00928 0.01037 0.01117 0.01278 0.01524 0.01840 0.02053 0.02397 0.02448 0.02738 0.03100 0.03373 0.03685 0.04568 0.05967 0.08173 0.08640 0.09752 0.10006 0.12535 0.15795 0.16447 0.21046 0.36534 0.40945 0.45096 0.46293 0.47242 0.47500 0.49034 0.51348 0.51822 0.53689 0.53733 Angle between quadratic step and forces= 67.26 degrees. 1 2 3 0.00182005 0.00000344 0.00000000 0.00000688 0.00000117 0.00000117 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.48167 1.81624 3.41787 3.05775 3.26776 1.85665 1.86867 1.91627 3.66928 1.84439 1.88048 1.82894 3.60817 1.83990 1.84875 1.81787 1.82880 2.30470 1.25646 1.40526 1.79472 1.85160 1.86490 2.15318 2.55197 1.30589 1.62418 2.80443 2.83755 2.76920 1.75207 1.59543 1.85965 2.79114 1.78182 2.82918 1.58706 1.80304 1.77552 1.74957 1.78899 2.99793 3.10582 2.95870 1.28855 -1.50606 0.08217 -0.75603 -3.02031 -0.10851 1.15121 1.11592 -0.65394 -2.88996 1.62336 0.51151 -1.25835 -0.67423 -2.44409 0.39906 -2.50745 -0.77072 1.81214 0.54906 0.68789 -0.47743 1.33416 1.10920 0.73833 -1.13109 0.12347 -1.64404 -0.69153 0.00003 -0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00103 0.00000 0.00449 -0.00115 -0.00278 -0.00008 -0.00034 0.00010 -0.00027 -0.00003 0.00033 -0.00009 0.00300 0.00009 -0.00016 -0.00005 0.00010 0.00051 -0.00095 0.00113 -0.00091 -0.00235 0.00041 -0.00071 0.00164 -0.00070 0.00280 0.00052 -0.00074 0.00164 0.00031 -0.00059 0.00148 0.00172 -0.00047 -0.00096 -0.00121 0.00032 0.00188 -0.00020 0.00045 0.00057 -0.00061 -0.00336 0.00080 -0.00177 0.00154 0.00431 0.00344 0.00092 0.00397 -0.00103 -0.00269 -0.00010 -0.00176 0.00194 0.00028 0.00045 -0.00121 -0.00567 -0.00157 -0.00473 -0.00390 0.00147 -0.00496 -0.00004 0.00015 0.00060 0.00484 0.00342 0.00123 0.00096 -0.00121 0.00103 0.00000 0.00449 -0.00115 -0.00278 -0.00008 -0.00034 0.00010 -0.00027 -0.00003 0.00033 -0.00009 0.00300 0.00009 -0.00016 -0.00005 0.00010 0.00051 -0.00095 0.00113 -0.00092 -0.00235 0.00041 -0.00071 0.00164 -0.00070 0.00280 0.00052 -0.00074 0.00164 0.00032 -0.00059 0.00148 0.00172 -0.00047 -0.00097 -0.00121 0.00032 0.00188 -0.00020 0.00045 0.00057 -0.00061 -0.00336 0.00080 -0.00177 0.00154 0.00431 0.00344 0.00091 0.00397 -0.00103 -0.00269 -0.00010 -0.00176 0.00194 0.00028 0.00045 -0.00121 -0.00566 -0.00157 -0.00473 -0.00390 0.00147 -0.00496 -0.00004 0.00015 0.00060 0.00484 0.00342 0.00123 0.00096 -0.00121 3.48270 1.81624 3.42236 3.05660 3.26498 1.85658 1.86832 1.91636 3.66901 1.84436 1.88081 1.82885 3.61117 1.83999 1.84859 1.81782 1.82890 2.30521 1.25551 1.40639 1.79380 1.84926 1.86531 2.15247 2.55361 1.30519 1.62698 2.80495 2.83681 2.77084 1.75239 1.59484 1.86114 2.79287 1.78135 2.82822 1.58585 1.80336 1.77741 1.74936 1.78944 2.99850 3.10520 2.95534 1.28936 -1.50783 0.08370 -0.75172 -3.01687 -0.10760 1.15518 1.11489 -0.65663 -2.89006 1.62160 0.51345 -1.25807 -0.67377 -2.44529 0.39340 -2.50902 -0.77545 1.80823 0.55053 0.68292 -0.47747 1.33431 1.10980 0.74317 -1.12767 0.12470 -1.64309 -0.69273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000015 0.005637 0.001822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.240288e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7853663244 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) -0.0162626176 0.000000 1.842420 0.000000 0.961112 2.586559 0.000000 1.808659 2.145959 2.271227 0.000000 1.618090 2.242822 2.107980 3.279379 0.000000 3.186639 2.908996 4.014532 4.130535 2.205112 0.000000 2.685665 3.414081 3.375604 2.665618 3.248820 3.070852 0.000000 1.729225 2.792783 2.396284 2.150292 2.430434 2.882454 0.995106 0.000000 2.788607 0.982499 3.566792 2.763795 2.974985 3.004952 3.852869 3.435286 0.000000 2.973933 1.521187 3.871847 3.103931 2.864324 2.230710 3.435581 3.185248 0.973633 0.000000 2.868369 3.333761 3.556738 2.197591 3.758151 3.631582 0.967833 1.508044 3.681717 3.396103 0.000000 3.184349 3.065956 4.089549 3.536129 2.936596 1.524168 1.909362 2.174741 3.140076 2.335520 2.373851 0.000000 2.625347 2.861371 3.085145 4.213624 1.014045 1.941698 3.882114 3.208660 3.372125 3.102517 4.479531 3.128692 0.000000 2.957429 2.683356 3.402441 4.414531 1.550072 2.335609 4.520501 3.831596 3.053934 2.931660 4.981722 3.611925 0.961977 0.000000 2.768036 2.676972 3.254939 0.988856 4.141655 4.646391 3.000086 2.785257 3.000269 3.331448 2.250238 3.839117 5.017915 5.169348 0.000000 2.955683 2.220199 3.589595 1.501578 4.075620 4.329904 3.311176 3.114637 2.261413 2.651626 2.624590 3.642335 4.838208 4.847285 0.967759 0.000000 3.563119 3.070333 4.477207 4.085385 2.955665 0.976010 2.856196 2.948495 2.957894 2.032924 3.271317 0.978317 2.872844 3.183846 4.405351 4.026691 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:-.2856,-.6882,1.2819;-.1359,-1.3362,-.4363;-.4501,-1.1245,2.1224;-1.8979,-.5224,.4792;1.3204,-.6033,1.1039;1.899,.7397,-.5466;-.7234,1.8682,.5848;-.4958,1.0103,1.0348;-.0685,-1.3586,-1.4162;.4,-.5267,-1.6074;-1.5536,1.6232,.1518;.6596,1.6123,-.7065;2.2997,-.5534,.8454;2.4347,-1.3565,.3333;-2.6065,-.3368,-.185;-2.1756,-.6565,-.9903;1.3837,1.2114,-1.2281; 2.0382952 1.3714106 1.2850163 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= 4.14D-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 -458.300783453993 -458.300783454 1 4.568455787367e+02 -1.686312198412e+03 4.753967325147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.88D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.13D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.10D-14 3.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.419 -0.993 56.815 -0.191 -0.784 55.494 70.627 -1.523 67.206 -0.226 -1.017 68.335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2226.600S Tue Jul 18 13:29:16 2023 -18.96798 -18.96162 -18.96038 -18.96009 -18.95590 -18.91698 -0.86285 -0.85380 -0.84798 -0.84495 -0.83755 -0.76677 -0.37564 -0.36754 -0.36432 -0.36063 -0.35788 -0.28361 -0.25555 -0.25142 -0.24169 -0.23359 -0.21956 -0.16874 -0.16365 -0.15840 -0.15486 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28624 0.29407 0.29773 0.31344 0.31966 0.32268 0.33878 0.34538 0.34985 0.35548 0.36323 0.36884 0.37935 0.38984 0.39199 0.40076 0.40197 0.42102 0.42925 0.45192 0.46572 0.52577 0.54009 0.56326 0.57504 0.60712 0.65611 0.66993 0.67366 0.68057 0.68401 0.70585 0.73286 0.74674 0.75648 0.78503 0.79936 1.07626 1.09429 1.10890 1.12353 1.13014 1.14849 1.15563 1.16141 1.17092 1.17996 1.19015 1.19136 1.20830 1.22987 1.24651 1.25832 1.26870 1.32963 1.36717 1.40452 1.40887 1.42798 1.43293 1.46227 1.47087 1.50803 1.53042 1.53995 1.54590 1.57994 1.59117 1.61647 1.61855 1.67696 1.70090 1.70985 1.72295 1.75374 1.77326 1.79785 1.84444 1.88313 1.89435 1.92493 1.95574 1.97228 2.07189 2.18405 2.20555 2.22292 2.25919 2.33885 2.39295 2.42432 2.46791 2.57562 2.59521 2.64727 2.68572 2.73000 2.73987 2.80112 2.81939 2.84961 2.86669 2.88854 2.93124 2.95296 3.07080 3.21859 3.25596 3.26498 3.27079 3.27385 3.28320 3.28649 3.30140 3.31241 3.31376 3.32574 3.37541 3.39230 3.46830 3.47830 3.50455 3.52423 3.55481 3.82243 3.85093 3.85898 3.87462 3.93058 4.04090 4.06041 4.06848 4.08173 4.08328 4.11904 5.14399 5.15626 5.16870 5.18916 5.20976 5.24651 5.33423 5.49338 5.52452 5.53949 5.55072 5.59087 5.75319 5.76737 5.79844 5.82753 5.83989 5.87570 50.03597 50.04264 50.04911 50.05903 50.07591 50.16975 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 -1.145210 0.342872 0.244564 0.376162 0.429490 0.350885 -0.695073 0.381434 -0.686210 0.331218 0.290081 0.364770 -0.710935 0.233424 -0.672606 0.282133 -0.716999 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900646 -0.023558 -0.012120 -0.048021 -0.014312 -0.001344 -1.00000 1.31493038e-01 -5.68658537e-01 2.88304543e-01 6.24194074e+01 -9.92655155e-01 5.68152910e+01 -1.90949597e-01 -7.83992628e-01 5.54935981e+01 -4.4374 -0.0006 -0.0003 0.0009 1.4807 5.4296 61.5497 64.8518 102.4028 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 61.5493 64.8512 102.4028 112.1217 117.8369 134.8013 165.3908 187.8010 214.7992 236.4165 297.9974 307.1221 334.4234 383.2612 442.3234 459.8249 498.2845 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0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.457927e+06 5.660796 13.034465 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3342 -1.4454 0.7328 1.6546 -63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629 -7.1336 2.1055 5.0281 -4.4482 -0.2650 -3.4629 20.6744 -14.5364 12.2696 2.8529 -3.1343 -9.1781 -14.7182 -1.7347 6.9646 10.5329 -858.4379 -428.4472 -321.2320 -37.4248 -29.4305 -10.4735 -29.4342 1.5641 -14.4914 -170.6502 -182.8892 -140.4051 16.1016 15.1326 -1.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 1.74E-9 2.429E-5 0.1386084 0.1517347 -458.1490487 -458.1481045 -458.2002518 -1.6909268,-3.9778844,5.6688113,3.7139886,-0.683464,0.4599491 C01 [X(H11O6)] 0.2133993 0.2041351 -0.5801483 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-0.000013145 -0.000032462 0.000018303 -0.000015952 -0.000001058 -0.000010160 0.000036258 -0.000001671 0.000041460 -0.000007335 0.000018885 -0.000019150 -0.000003443 -0.000013021 -0.000006928 -0.000007792 0.000004856 -0.000005243 0.000011386 0.000002527 0.000000103 -0.000010311 -0.000018446 -0.000053353 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:-.475,.0773,-1.3769;.5176,1.2851,-.4021;-.7655,.0736,-2.2931;-1.6228,1.1591,-.4916;.9355,-.7141,-1.3289;1.5485,-1.1855,.7362;-1.5223,-1.2036,.7386;-1.1808,-.9176,-.1513;.9424,1.7338,.3619;1.112,.9899,.9667;-1.9863,-.4,1.0139;.2285,-1.1067,1.4942;1.8512,-1.1238,-1.1808;2.4458,-.3718,-1.2607;-2.0541,1.7019,.2134;-1.2738,2.0964,.6284;1.1854,-.938,1.6077; 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:-.475,.0773,-1.3769;.5176,1.2851,-.4021;-.7655,.0736,-2.2931;-1.6228,1.1591,-.4916;.9355,-.7141,-1.3289;1.5485,-1.1855,.7362;-1.5223,-1.2036,.7386;-1.1808,-.9176,-.1513;.9424,1.7337,.3619;1.112,.9899,.9667;-1.9863,-.4,1.0139;.2285,-1.1067,1.4942;1.8512,-1.1238,-1.1808;2.4458,-.3718,-1.2607;-2.0541,1.7019,.2134;-1.2738,2.0964,.6284;1.1854,-.938,1.6077; 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/ CONF18 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 30 295.7853663244 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) -0.0162626176 0.000000 1.842420 0.000000 0.961112 2.586559 0.000000 1.808659 2.145959 2.271227 0.000000 1.618090 2.242822 2.107980 3.279379 0.000000 3.186639 2.908996 4.014532 4.130535 2.205112 0.000000 2.685665 3.414081 3.375604 2.665618 3.248820 3.070852 0.000000 1.729225 2.792783 2.396284 2.150292 2.430434 2.882454 0.995106 0.000000 2.788607 0.982499 3.566792 2.763795 2.974985 3.004952 3.852869 3.435286 0.000000 2.973933 1.521187 3.871847 3.103931 2.864324 2.230710 3.435581 3.185248 0.973633 0.000000 2.868369 3.333761 3.556738 2.197591 3.758151 3.631582 0.967833 1.508044 3.681717 3.396103 0.000000 3.184349 3.065956 4.089549 3.536129 2.936596 1.524168 1.909362 2.174741 3.140076 2.335520 2.373851 0.000000 2.625347 2.861371 3.085145 4.213624 1.014045 1.941698 3.882114 3.208660 3.372125 3.102517 4.479531 3.128692 0.000000 2.957429 2.683356 3.402441 4.414531 1.550072 2.335609 4.520501 3.831596 3.053934 2.931660 4.981722 3.611925 0.961977 0.000000 2.768036 2.676972 3.254939 0.988856 4.141655 4.646391 3.000086 2.785257 3.000269 3.331448 2.250238 3.839117 5.017915 5.169348 0.000000 2.955683 2.220199 3.589595 1.501578 4.075620 4.329904 3.311176 3.114637 2.261413 2.651626 2.624590 3.642335 4.838208 4.847285 0.967759 0.000000 3.563119 3.070333 4.477207 4.085385 2.955665 0.976010 2.856196 2.948495 2.957894 2.032924 3.271317 0.978317 2.872844 3.183846 4.405351 4.026691 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:-.2856,-.6882,1.2819;-.1359,-1.3362,-.4363;-.4501,-1.1245,2.1224;-1.8979,-.5224,.4792;1.3204,-.6033,1.1039;1.899,.7397,-.5466;-.7234,1.8682,.5848;-.4958,1.0103,1.0348;-.0685,-1.3586,-1.4162;.4,-.5267,-1.6074;-1.5536,1.6232,.1518;.6596,1.6123,-.7065;2.2997,-.5534,.8454;2.4347,-1.3565,.3333;-2.6065,-.3368,-.185;-2.1756,-.6565,-.9903;1.3837,1.2114,-1.2281; 2.0382952 1.3714106 1.2850163 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= 4.14D-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 -458.300783453993 -458.300783454 1 4.568455768584e+02 -1.686312197229e+03 4.753967332100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46.400S Tue Jul 18 13:29:23 2023 -18.96798 -18.96162 -18.96038 -18.96009 -18.95590 -18.91698 -0.86285 -0.85380 -0.84798 -0.84495 -0.83755 -0.76677 -0.37564 -0.36754 -0.36432 -0.36063 -0.35788 -0.28361 -0.25555 -0.25141 -0.24168 -0.23359 -0.21956 -0.16874 -0.16365 -0.15840 -0.15486 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28624 0.29407 0.29773 0.31344 0.31966 0.32268 0.33878 0.34538 0.34985 0.35548 0.36323 0.36884 0.37935 0.38984 0.39199 0.40076 0.40197 0.42102 0.42925 0.45192 0.46572 0.52577 0.54009 0.56326 0.57504 0.60712 0.65611 0.66993 0.67366 0.68057 0.68401 0.70585 0.73286 0.74674 0.75648 0.78503 0.79936 1.07626 1.09429 1.10890 1.12353 1.13014 1.14849 1.15563 1.16141 1.17092 1.17996 1.19015 1.19136 1.20830 1.22987 1.24651 1.25832 1.26870 1.32963 1.36717 1.40452 1.40887 1.42798 1.43293 1.46227 1.47087 1.50803 1.53042 1.53995 1.54590 1.57994 1.59117 1.61647 1.61855 1.67696 1.70090 1.70985 1.72295 1.75374 1.77326 1.79785 1.84444 1.88313 1.89435 1.92493 1.95574 1.97228 2.07189 2.18405 2.20555 2.22292 2.25919 2.33885 2.39295 2.42432 2.46791 2.57562 2.59521 2.64727 2.68572 2.73000 2.73987 2.80112 2.81939 2.84961 2.86669 2.88854 2.93124 2.95296 3.07080 3.21859 3.25596 3.26498 3.27079 3.27385 3.28320 3.28649 3.30140 3.31241 3.31376 3.32574 3.37541 3.39230 3.46830 3.47830 3.50455 3.52423 3.55481 3.82243 3.85093 3.85898 3.87462 3.93058 4.04090 4.06041 4.06848 4.08173 4.08328 4.11904 5.14399 5.15626 5.16870 5.18916 5.20976 5.24651 5.33423 5.49338 5.52452 5.53949 5.55072 5.59087 5.75319 5.76737 5.79844 5.82753 5.83989 5.87570 50.03597 50.04264 50.04911 50.05903 50.07591 50.16975 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 -1.145210 0.342872 0.244564 0.376162 0.429490 0.350885 -0.695073 0.381434 -0.686210 0.331218 0.290081 0.364770 -0.710935 0.233424 -0.672606 0.282133 -0.716999 -1.00000 0.3342 -1.4454 0.7328 1.6546 -63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629 -7.1336 2.1055 5.0281 -4.4482 -0.2650 -3.4629 20.6744 -14.5364 12.2696 2.8529 -3.1343 -9.1781 -14.7182 -1.7347 6.9646 10.5329 -858.4379 -428.4472 -321.2320 -37.4248 -29.4305 -10.4736 -29.4342 1.5641 -14.4914 -170.6502 -182.8892 -140.4051 16.1016 15.1326 -1.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=2.273e-09 Dipole=0.213399,0.2041351,-0.5801481 Quadrupole=-1.6909251,-3.977887,5.668812,3.7139874,-0.6834629,0.4599481 PG=C01 [X(H11O6)] 0 -0.475037043 0.0773011476 -1.3769343463 0 0.5176309817 1.2850859162 -0.4020613678 0 -0.7655267055 0.0735537425 -2.2930883983 0 -1.6227514432 1.1590623349 -0.4916138318 0 0.9355039054 -0.7140769904 -1.3288728844 0 1.5484676677 -1.1855421276 0.7361972246 0 -1.522330801 -1.2035886142 0.7385547448 0 -1.1808379254 -0.91763111 -0.1513026368 0 0.9423710842 1.7337503265 0.3618760845 0 1.1120316193 0.9898782408 0.9667156845 0 -1.9862582844 -0.4000462827 1.0138589088 0 0.2284803759 -1.1067356689 1.4941633144 0 1.8511922923 -1.1237896984 -1.1807627398 0 2.4457812406 -0.3718133441 -1.2607360204 0 -2.0540555094 1.7019311566 0.2134441762 0 -1.2738085519 2.0964082586 0.6283668501 0 1.1854183931 -0.9379577184 1.6076855547 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:-.475,.0773,-1.3769;.5176,1.2851,-.4021;-.7655,.0736,-2.2931;-1.6228,1.1591,-.4916;.9355,-.7141,-1.3289;1.5485,-1.1855,.7362;-1.5223,-1.2036,.7386;-1.1808,-.9176,-.1513;.9424,1.7337,.3619;1.112,.9899,.9667;-1.9863,-.4,1.0139;.2285,-1.1067,1.4942;1.8512,-1.1238,-1.1808;2.4458,-.3718,-1.2607;-2.0541,1.7019,.2134;-1.2738,2.0964,.6284;1.1854,-.938,1.6077; 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/ CONF18 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 30 295.7853663244 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) -0.0162626176 0.000000 1.842420 0.000000 0.961112 2.586559 0.000000 1.808659 2.145959 2.271227 0.000000 1.618090 2.242822 2.107980 3.279379 0.000000 3.186639 2.908996 4.014532 4.130535 2.205112 0.000000 2.685665 3.414081 3.375604 2.665618 3.248820 3.070852 0.000000 1.729225 2.792783 2.396284 2.150292 2.430434 2.882454 0.995106 0.000000 2.788607 0.982499 3.566792 2.763795 2.974985 3.004952 3.852869 3.435286 0.000000 2.973933 1.521187 3.871847 3.103931 2.864324 2.230710 3.435581 3.185248 0.973633 0.000000 2.868369 3.333761 3.556738 2.197591 3.758151 3.631582 0.967833 1.508044 3.681717 3.396103 0.000000 3.184349 3.065956 4.089549 3.536129 2.936596 1.524168 1.909362 2.174741 3.140076 2.335520 2.373851 0.000000 2.625347 2.861371 3.085145 4.213624 1.014045 1.941698 3.882114 3.208660 3.372125 3.102517 4.479531 3.128692 0.000000 2.957429 2.683356 3.402441 4.414531 1.550072 2.335609 4.520501 3.831596 3.053934 2.931660 4.981722 3.611925 0.961977 0.000000 2.768036 2.676972 3.254939 0.988856 4.141655 4.646391 3.000086 2.785257 3.000269 3.331448 2.250238 3.839117 5.017915 5.169348 0.000000 2.955683 2.220199 3.589595 1.501578 4.075620 4.329904 3.311176 3.114637 2.261413 2.651626 2.624590 3.642335 4.838208 4.847285 0.967759 0.000000 3.563119 3.070333 4.477207 4.085385 2.955665 0.976010 2.856196 2.948495 2.957894 2.032924 3.271317 0.978317 2.872844 3.183846 4.405351 4.026691 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:-.2856,-.6882,1.2819;-.1359,-1.3362,-.4363;-.4501,-1.1245,2.1224;-1.8979,-.5224,.4792;1.3204,-.6033,1.1039;1.899,.7397,-.5466;-.7234,1.8682,.5848;-.4958,1.0103,1.0348;-.0685,-1.3586,-1.4162;.4,-.5267,-1.6074;-1.5536,1.6232,.1518;.6596,1.6123,-.7065;2.2997,-.5534,.8454;2.4347,-1.3565,.3333;-2.6065,-.3368,-.185;-2.1756,-.6565,-.9903;1.3837,1.2114,-1.2281; 2.0382952 1.3714106 1.2850163 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= 4.14D-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 -458.300783453993 -458.300783454 1 4.568455768584e+02 -1.686312197229e+03 4.753967332100e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT374.500S Tue Jul 18 13:30:16 2023 -18.96798 -18.96162 -18.96038 -18.96009 -18.95590 -18.91698 -0.86285 -0.85380 -0.84798 -0.84495 -0.83755 -0.76677 -0.37564 -0.36754 -0.36432 -0.36063 -0.35788 -0.28361 -0.25555 -0.25141 -0.24168 -0.23359 -0.21956 -0.16874 -0.16365 -0.15840 -0.15486 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19586 0.21239 0.22551 0.24367 0.25121 0.25720 0.25878 0.28624 0.29407 0.29773 0.31344 0.31966 0.32268 0.33878 0.34538 0.34985 0.35548 0.36323 0.36884 0.37935 0.38984 0.39199 0.40076 0.40197 0.42102 0.42925 0.45192 0.46572 0.52577 0.54009 0.56326 0.57504 0.60712 0.65611 0.66993 0.67366 0.68057 0.68401 0.70585 0.73286 0.74674 0.75648 0.78503 0.79936 1.07626 1.09429 1.10890 1.12353 1.13014 1.14849 1.15563 1.16141 1.17092 1.17996 1.19015 1.19136 1.20830 1.22987 1.24651 1.25832 1.26870 1.32963 1.36717 1.40452 1.40887 1.42798 1.43293 1.46227 1.47087 1.50803 1.53042 1.53995 1.54590 1.57994 1.59117 1.61647 1.61855 1.67696 1.70090 1.70985 1.72295 1.75374 1.77326 1.79785 1.84444 1.88313 1.89435 1.92493 1.95574 1.97228 2.07189 2.18405 2.20555 2.22292 2.25919 2.33885 2.39295 2.42432 2.46791 2.57562 2.59521 2.64727 2.68572 2.73000 2.73987 2.80112 2.81939 2.84961 2.86669 2.88854 2.93124 2.95296 3.07080 3.21859 3.25596 3.26498 3.27079 3.27385 3.28320 3.28649 3.30140 3.31241 3.31376 3.32574 3.37541 3.39230 3.46830 3.47830 3.50455 3.52423 3.55481 3.82243 3.85093 3.85898 3.87462 3.93058 4.04090 4.06041 4.06848 4.08173 4.08328 4.11904 5.14399 5.15626 5.16870 5.18916 5.20976 5.24651 5.33423 5.49338 5.52452 5.53949 5.55072 5.59087 5.75319 5.76737 5.79844 5.82753 5.83989 5.87570 50.03597 50.04264 50.04911 50.05903 50.07591 50.16975 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 -1.145210 0.342872 0.244564 0.376162 0.429490 0.350885 -0.695073 0.381434 -0.686210 0.331218 0.290081 0.364770 -0.710935 0.233424 -0.672606 0.282133 -0.716999 -1.00000 0.3342 -1.4454 0.7328 1.6546 -63.8678 -54.6287 -51.7061 -4.4482 -0.2650 -3.4629 -7.1336 2.1055 5.0281 -4.4482 -0.2650 -3.4629 20.6744 -14.5364 12.2696 2.8529 -3.1343 -9.1781 -14.7182 -1.7347 6.9646 10.5329 -858.4379 -428.4472 -321.2320 -37.4248 -29.4305 -10.4736 -29.4342 1.5641 -14.4914 -170.6502 -182.8892 -140.4051 16.1016 15.1326 -1.3895 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007835 RMSD=2.273e-09 Dipole=0.213399,0.2041351,-0.5801481 Quadrupole=-1.6909251,-3.977887,5.668812,3.7139874,-0.6834629,0.4599481 PG=C01 [X(H11O6)] 0 -0.475037043 0.0773011476 -1.3769343463 0 0.5176309817 1.2850859162 -0.4020613678 0 -0.7655267055 0.0735537425 -2.2930883983 0 -1.6227514432 1.1590623349 -0.4916138318 0 0.9355039054 -0.7140769904 -1.3288728844 0 1.5484676677 -1.1855421276 0.7361972246 0 -1.522330801 -1.2035886142 0.7385547448 0 -1.1808379254 -0.91763111 -0.1513026368 0 0.9423710842 1.7337503265 0.3618760845 0 1.1120316193 0.9898782408 0.9667156845 0 -1.9862582844 -0.4000462827 1.0138589088 0 0.2284803759 -1.1067356689 1.4941633144 0 1.8511922923 -1.1237896984 -1.1807627398 0 2.4457812406 -0.3718133441 -1.2607360204 0 -2.0540555094 1.7019311566 0.2134441762 0 -1.2738085519 2.0964082586 0.6283668501 0 1.1854183931 -0.9379577184 1.6076855547 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-.475,.0773,-1.3769;.5176,1.2851,-.4021;-.7655,.0736,-2.2931;-1.6228,1.1591,-.4916;.9355,-.7141,-1.3289;1.5485,-1.1855,.7362;-1.5223,-1.2036,.7386;-1.1808,-.9176,-.1513;.9424,1.7337,.3619;1.112,.9899,.9667;-1.9863,-.4,1.0139;.2285,-1.1067,1.4942;1.8512,-1.1238,-1.1808;2.4458,-.3718,-1.2607;-2.0541,1.7019,.2134;-1.2738,2.0964,.6284;1.1854,-.938,1.6077; 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/ CONF18 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 30 295.7853663244 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) -0.0162626176 0.000000 1.842420 0.000000 0.961112 2.586559 0.000000 1.808659 2.145959 2.271227 0.000000 1.618090 2.242822 2.107980 3.279379 0.000000 3.186639 2.908996 4.014532 4.130535 2.205112 0.000000 2.685665 3.414081 3.375604 2.665618 3.248820 3.070852 0.000000 1.729225 2.792783 2.396284 2.150292 2.430434 2.882454 0.995106 0.000000 2.788607 0.982499 3.566792 2.763795 2.974985 3.004952 3.852869 3.435286 0.000000 2.973933 1.521187 3.871847 3.103931 2.864324 2.230710 3.435581 3.185248 0.973633 0.000000 2.868369 3.333761 3.556738 2.197591 3.758151 3.631582 0.967833 1.508044 3.681717 3.396103 0.000000 3.184349 3.065956 4.089549 3.536129 2.936596 1.524168 1.909362 2.174741 3.140076 2.335520 2.373851 0.000000 2.625347 2.861371 3.085145 4.213624 1.014045 1.941698 3.882114 3.208660 3.372125 3.102517 4.479531 3.128692 0.000000 2.957429 2.683356 3.402441 4.414531 1.550072 2.335609 4.520501 3.831596 3.053934 2.931660 4.981722 3.611925 0.961977 0.000000 2.768036 2.676972 3.254939 0.988856 4.141655 4.646391 3.000086 2.785257 3.000269 3.331448 2.250238 3.839117 5.017915 5.169348 0.000000 2.955683 2.220199 3.589595 1.501578 4.075620 4.329904 3.311176 3.114637 2.261413 2.651626 2.624590 3.642335 4.838208 4.847285 0.967759 0.000000 3.563119 3.070333 4.477207 4.085385 2.955665 0.976010 2.856196 2.948495 2.957894 2.032924 3.271317 0.978317 2.872844 3.183846 4.405351 4.026691 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:-.2856,-.6882,1.2819;-.1359,-1.3362,-.4363;-.4501,-1.1245,2.1224;-1.8979,-.5224,.4792;1.3204,-.6033,1.1039;1.899,.7397,-.5466;-.7234,1.8682,.5848;-.4958,1.0103,1.0348;-.0685,-1.3586,-1.4162;.4,-.5267,-1.6074;-1.5536,1.6232,.1518;.6596,1.6123,-.7065;2.2997,-.5534,.8454;2.4347,-1.3565,.3333;-2.6065,-.3368,-.185;-2.1756,-.6565,-.9903;1.3837,1.2114,-1.2281; 2.0382952 1.3714106 1.2850163 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304605815504 -458.319475054103 -0.014869238599 -458.319605744252 -0.000130690149 -458.319761364931 -0.000155620679 -458.319790394593 -0.000029029662 -458.319791257402 -0.000000862809 -458.319791491615 -0.000000234213 -458.319791497417 -0.000000005802 -458.319791497475 -0.000000000058 -458.319791497559 -0.000000000083 -458.319791498 10 4.567760115408e+02 -1.686457092481e+03 4.755921857363e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT703.800S Tue Jul 18 13:31:45 2023 -18.96549 -18.95945 -18.95828 -18.95825 -18.95298 -18.91334 -0.85867 -0.84961 -0.84394 -0.84070 -0.83332 -0.76253 -0.37137 -0.36383 -0.36025 -0.35644 -0.35394 -0.28031 -0.25413 -0.25013 -0.24065 -0.23218 -0.21732 -0.16686 -0.16179 -0.15679 -0.15294 -0.15023 -0.12131 -0.11915 0.14766 0.18273 0.19513 0.21106 0.22450 0.24305 0.25033 0.25610 0.25854 0.28467 0.29268 0.29682 0.31061 0.31681 0.32082 0.33588 0.34457 0.35068 0.35299 0.36116 0.36768 0.37880 0.38812 0.38967 0.39691 0.40224 0.42126 0.42365 0.44285 0.45857 0.51109 0.52730 0.54312 0.56429 0.59174 0.62196 0.63792 0.64676 0.65361 0.66042 0.66509 0.67346 0.69298 0.70981 0.71972 0.73107 0.74037 0.75845 0.77328 0.78310 0.80385 0.83456 0.87214 0.87982 0.90865 0.92672 0.95047 0.95962 0.97241 0.98193 1.00561 1.01050 1.02092 1.04124 1.04364 1.05166 1.05413 1.06971 1.08507 1.09079 1.10472 1.11295 1.12107 1.12326 1.14296 1.15420 1.15752 1.16965 1.17092 1.18874 1.19558 1.20475 1.22241 1.23725 1.25153 1.26080 1.26714 1.28795 1.29843 1.30823 1.33349 1.34513 1.36417 1.39192 1.41367 1.44460 1.45175 1.46488 1.48229 1.49800 1.50934 1.52080 1.54824 1.57258 1.58990 1.60918 1.62392 1.63394 1.64409 1.67273 1.71096 1.71962 1.73251 1.74196 1.78312 1.79342 1.81588 1.83061 1.91665 1.93401 2.02093 2.03246 2.08314 2.11213 2.12013 2.16622 2.18395 2.21938 2.26711 2.31993 2.38736 2.49586 2.64547 2.80736 2.83271 2.84103 2.87919 2.89066 2.91892 2.96195 2.98691 3.00245 3.04718 3.12858 3.23449 3.24255 3.26717 3.29379 3.34171 3.35831 3.37227 3.41651 3.42456 3.44254 3.47500 3.49921 3.54927 3.55037 3.56298 3.58368 3.60387 3.61264 3.62842 3.63209 3.67088 3.68236 3.69837 3.70644 3.71545 3.73932 3.75246 3.75641 3.78416 3.90758 3.98273 4.04370 4.06588 4.11181 4.12817 4.15972 4.20251 4.23712 4.26996 4.27538 4.29573 4.29879 4.32005 4.32939 4.35238 4.38882 4.44801 4.46762 4.49168 4.54437 4.57385 4.61068 4.79741 4.81422 4.85536 4.89887 4.91391 4.95652 4.97229 5.03747 5.07498 5.09713 5.13544 5.15994 5.16595 5.17041 5.17384 5.18484 5.25699 5.29920 5.31184 5.32414 5.33284 5.34620 5.35772 5.37392 5.39170 5.40597 5.42331 5.42773 5.43869 5.44912 5.47729 5.48857 5.51760 5.52461 5.56482 5.58085 5.58859 5.59347 5.61089 5.61811 5.63003 5.64109 5.67178 5.71993 5.72902 5.74518 5.75816 5.76244 5.76926 5.77795 5.78848 5.80049 5.82712 5.86182 5.86962 5.90278 5.96125 5.96833 6.06038 6.11450 7.02395 7.09135 7.11707 7.13692 7.14738 7.17899 7.18475 7.19949 7.21107 7.22895 7.30896 14.48836 14.50117 14.51663 14.51948 14.52424 14.53199 14.53698 14.53948 14.54611 14.55359 14.57889 14.58853 14.58954 14.59708 14.60801 14.62875 14.68789 14.71852 14.79068 14.80031 14.81655 14.82207 14.83348 14.86030 15.15541 15.20774 15.24657 15.25283 15.25839 15.26520 50.16080 50.17277 50.18434 50.19210 50.20593 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 -1.098993 0.382540 0.191158 0.441113 0.511933 0.336591 -0.721706 0.418393 -0.747233 0.335626 0.272866 0.366710 -0.722218 0.200375 -0.731064 0.281810 -0.717902 -1.00000 0.3410 -1.2710 0.6125 1.4515 -62.8568 -54.1250 -51.1161 -4.1944 -0.2174 -3.1844 -6.8241 1.9076 4.9165 -4.1944 -0.2174 -3.1844 19.4681 -13.5398 10.9190 2.6205 -2.4952 -8.7436 -13.6610 -1.4534 6.2518 10.2650 -841.6861 -423.7211 -318.5766 -35.9401 -27.4591 -10.4001 -26.9388 1.2988 -13.7653 -171.3051 -180.8737 -138.3973 15.5678 14.2125 -0.2182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS16 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF18 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197915 RMSD=3.339e-09 Dipole=0.2081194,0.1760686,-0.5017922 Quadrupole=-1.6370151,-3.7169861,5.3540013,3.5621345,-0.5996345,0.5330071 PG=C01 [X(H11O6)] 0 -0.475037043 0.0773011476 -1.3769343463 0 0.5176309817 1.2850859162 -0.4020613678 0 -0.7655267055 0.0735537425 -2.2930883983 0 -1.6227514432 1.1590623349 -0.4916138318 0 0.9355039054 -0.7140769904 -1.3288728844 0 1.5484676677 -1.1855421276 0.7361972246 0 -1.522330801 -1.2035886142 0.7385547448 0 -1.1808379254 -0.91763111 -0.1513026368 0 0.9423710842 1.7337503265 0.3618760845 0 1.1120316193 0.9898782408 0.9667156845 0 -1.9862582844 -0.4000462827 1.0138589088 0 0.2284803759 -1.1067356689 1.4941633144 0 1.8511922923 -1.1237896984 -1.1807627398 0 2.4457812406 -0.3718133441 -1.2607360204 0 -2.0540555094 1.7019311566 0.2134441762 0 -1.2738085519 2.0964082586 0.6283668501 0 1.1854183931 -0.9379577184 1.6076855547