Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF6 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:.249,.0154,-1.3729;-1.0541,-.8111,-.4025;.3987,.0564,-2.3184;-.7363,1.2753,-1.0436;.9144,-1.601,-.931;1.4173,.4256,-.3412;-.3146,1.1817,1.905;.5683,.9506,1.5587;-1.5886,-1.1045,.3634;-1.2625,-.5236,1.0653;-.7099,1.6547,1.157;2.1587,-.4608,.6377;1.1518,-2.4281,-.4544;.3811,-2.5284,.1116;-1.4364,1.9269,-.7363;-2.1666,1.3391,-.5282;2.0243,.4745,.4582; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187231/Gau-9480.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187231/" 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/ CONF6 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 1 1 1 1 1 2 4 5 6 7 7 8 9 12 13 15 2 3 4 5 6 9 15 13 17 8 11 17 10 17 14 16 1.8229 0.9582 1.633 1.803 1.6117 0.979 1.0046 0.9837 1.0049 0.9761 0.9693 1.8861 0.9677 0.9618 0.9614 0.9603 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 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 13 15 17 17 17 3 4 5 6 4 5 6 5 6 6 9 13 17 11 17 10 14 16 8 12 12 131.0254 79.1136 74.1507 107.0264 105.0844 102.8574 120.5007 149.8785 96.4268 78.6829 160.5074 164.0742 163.6265 102.1626 164.7831 101.7426 100.3385 101.4861 90.5847 100.6895 104.1538 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 A22 A23 1 1 4 4 15 15 7 7 -1 -2 174.5744 estimate D2E/DX2|estimate D2E/DX2 189.3037 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 4 5 6 2 3 5 6 2 3 4 6 2 3 4 5 1 1 1 1 11 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 6 6 7 8 8 2 2 2 2 15 15 15 15 5 5 5 5 6 6 6 6 9 13 17 17 8 17 17 9 9 9 9 16 16 16 16 13 13 13 13 17 17 17 17 10 14 8 12 17 6 12 -176.85 -76.2504 89.7327 17.2074 -18.5145 110.3649 -43.9303 -124.2915 -39.3851 -168.8111 -11.0935 72.1603 21.6228 -146.0981 102.1678 -47.7321 12.6184 31.2947 -62.166 42.3579 -32.8741 -1.1818 -102.3609 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 304 204 294.5790026113 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 21 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00171 0.00337 0.00420 0.00524 0.01386 0.02290 0.02478 0.02891 0.03880 0.04412 0.04842 0.05175 0.05757 0.06136 0.06329 0.06551 0.07515 0.08845 0.09416 0.10284 0.11065 0.12539 0.13659 0.15784 0.16103 0.17139 0.17752 0.20720 0.22991 0.24904 0.28777 0.44586 0.44919 0.47667 0.49607 0.51709 0.53100 0.54369 0.54849 0.55154 0.55761 0.55933 0.57373 0.84274 -3.78719550e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.48905 1.81623 3.05680 3.42283 3.26128 1.85606 1.91622 1.86818 1.88114 1.84880 1.84441 3.60699 1.84018 1.82881 1.82885 1.81786 2.30914 1.40575 1.25389 1.79130 1.86600 1.84838 2.15061 2.55349 1.62842 1.30586 2.80433 2.83895 2.79408 1.78980 2.82738 1.78127 1.74963 1.80340 1.59593 1.75256 1.86255 3.02628 3.23582 2.94983 -1.51276 1.28743 0.08053 -0.65476 1.62747 -1.25076 -2.44067 -0.75532 -3.02464 -0.11770 1.14912 0.39261 -2.50892 1.80704 -0.77568 0.55480 0.68654 -1.12748 0.74504 -0.68839 0.12079 -1.64763 -0.00006 -0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00005 0.00004 -0.00002 -0.00004 0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00006 0.00004 -0.00003 0.00006 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00085 0.00003 0.00065 -0.00001 0.00086 -0.00006 -0.00008 -0.00003 -0.00016 0.00005 0.00014 0.00153 -0.00005 -0.00001 0.00004 0.00005 -0.00022 -0.00002 0.00028 0.00019 0.00013 0.00012 0.00003 -0.00015 -0.00016 -0.00038 -0.00049 -0.00050 -0.00014 0.00054 -0.00007 -0.00048 -0.00009 0.00003 0.00016 -0.00006 0.00020 -0.00054 0.00013 0.00086 0.00101 0.00041 0.00081 -0.00096 -0.00122 -0.00216 -0.00120 0.00034 0.00057 0.00147 0.00061 0.00143 0.00143 0.00138 0.00133 -0.00033 -0.00061 -0.00147 -0.00125 0.00031 0.00014 0.00015 -0.00060 -0.00005 -0.00026 0.00014 0.00076 0.00020 0.00003 0.00007 0.00002 -0.00022 -0.00022 0.00069 -0.00006 -0.00000 -0.00004 -0.00008 -0.00033 -0.00006 0.00038 0.00041 -0.00003 0.00003 0.00008 0.00006 -0.00054 0.00031 -0.00015 -0.00042 -0.00017 -0.00063 -0.00022 0.00075 -0.00010 -0.00009 -0.00051 -0.00004 -0.00018 0.00095 -0.00040 0.00054 0.00043 0.00009 -0.00021 -0.00004 -0.00032 -0.00071 -0.00053 0.00036 0.00068 0.00114 0.00054 0.00014 -0.00043 -0.00003 -0.00022 -0.00037 -0.00062 0.00014 -0.00015 -0.00002 -0.00028 -0.00006 -0.00145 -0.00002 0.00039 0.00013 0.00162 0.00014 -0.00005 0.00003 -0.00013 -0.00017 -0.00008 0.00221 -0.00011 -0.00001 0.00000 -0.00004 -0.00055 -0.00008 0.00066 0.00061 0.00010 0.00015 0.00012 -0.00008 -0.00071 -0.00008 -0.00063 -0.00092 -0.00032 -0.00009 -0.00029 0.00027 -0.00019 -0.00005 -0.00035 -0.00011 0.00001 0.00042 -0.00027 0.00141 0.00145 0.00049 0.00060 -0.00099 -0.00154 -0.00285 -0.00175 0.00070 0.00124 0.00261 0.00116 0.00157 0.00100 0.00135 0.00111 -0.00070 -0.00123 -0.00133 -0.00140 0.00028 -0.00014 0.00008 3.48760 1.81621 3.05718 3.42296 3.26290 1.85620 1.91617 1.86821 1.88101 1.84864 1.84432 3.60920 1.84007 1.82879 1.82885 1.81782 2.30860 1.40567 1.25454 1.79191 1.86610 1.84853 2.15073 2.55341 1.62771 1.30578 2.80370 2.83803 2.79377 1.78971 2.82709 1.78154 1.74944 1.80334 1.59558 1.75245 1.86257 3.02669 3.23555 2.95124 -1.51131 1.28792 0.08113 -0.65575 1.62593 -1.25361 -2.44242 -0.75462 -3.02340 -0.11509 1.15027 0.39417 -2.50792 1.80839 -0.77457 0.55410 0.68531 -1.12881 0.74364 -0.68810 0.12066 -1.64755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000024 0.001691 0.000718 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.619843e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 8 9 12 13 15 2 3 4 5 6 9 15 13 17 8 11 17 10 17 14 16 1.8463 0.9611 1.6176 1.8113 1.7258 0.9822 1.014 0.9886 0.9955 0.9783 0.976 1.9087 0.9738 0.9678 0.9678 0.962 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 13 15 17 17 17 3 4 5 6 4 5 6 5 6 6 9 13 17 11 17 10 14 16 8 12 12 132.3041 80.5433 71.8424 102.6342 106.9139 105.9044 123.2209 146.304 93.3014 74.8203 160.6763 162.6599 160.0892 102.5481 161.9968 102.0591 100.2466 103.3269 91.4401 100.4141 106.7164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 1 4 15 7 -1 173.3928 -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 3 4 5 6 2 3 5 6 2 3 4 6 2 3 4 5 1 1 1 1 11 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 6 6 7 8 2 2 2 2 15 15 15 15 5 5 5 5 6 6 6 6 9 13 17 17 8 17 9 9 9 9 16 16 16 16 13 13 13 13 17 17 17 17 10 14 8 12 17 6 169.0128 -86.6747 73.7643 4.6143 -37.5148 93.2473 -71.663 -139.84 -43.2769 -173.299 -6.7435 65.8396 22.4947 -143.7506 103.5356 -44.4433 31.7878 39.336 -64.5998 42.6876 -39.4416 6.921 -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) -0.0162313562 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:.249,.0154,-1.3729;-1.0541,-.8111,-.4025;.3987,.0564,-2.3184;-.7363,1.2753,-1.0436;.9144,-1.601,-.931;1.4173,.4256,-.3412;-.3146,1.1817,1.905;.5683,.9506,1.5587;-1.5886,-1.1045,.3634;-1.2625,-.5236,1.0653;-.7099,1.6547,1.157;2.1587,-.4608,.6377;1.1518,-2.4281,-.4544;.3811,-2.5284,.1116;-1.4364,1.9269,-.7363;-2.1666,1.3391,-.5282;2.0243,.4745,.4582; 0.000000 1.822883 0.000000 0.958171 2.556160 0.000000 1.632981 2.205707 2.097405 0.000000 1.802966 2.185954 2.222078 3.318219 0.000000 1.611710 2.764245 2.254619 2.419386 2.169749 0.000000 3.524540 3.137279 4.428564 2.980061 4.158948 2.935383 0.000000 3.093680 3.095506 3.982516 2.929048 3.581820 2.146175 0.976110 0.000000 2.765128 0.978991 3.534037 2.893079 2.861341 3.445774 3.037507 3.210101 0.000000 2.918901 1.510090 3.813849 2.821442 3.144054 3.171868 2.124127 2.401866 0.967656 0.000000 3.163425 2.937765 3.982739 2.233233 4.194980 2.877591 0.969264 1.513582 3.002511 2.249179 0.000000 2.813542 3.395114 3.479003 3.771158 2.304167 1.514408 3.228156 2.317282 3.812092 3.448434 3.601948 0.000000 2.762142 2.735613 3.196008 4.198506 0.983712 2.868242 4.554965 3.976050 3.151298 3.430090 4.767799 2.465110 0.000000 2.948200 2.296347 3.547704 4.129290 1.493831 3.162972 4.179077 3.772597 2.443478 2.762245 4.447585 2.776928 0.961443 0.000000 2.626752 2.784677 3.060980 1.004590 4.243878 3.248668 2.964835 3.199841 3.228387 3.046518 2.046096 4.529206 5.073933 4.885903 0.000000 2.881123 2.424177 3.380969 1.521704 4.277726 3.703254 3.061911 3.462070 2.664632 2.612701 2.249787 4.827753 5.020865 4.675182 0.960300 0.000000 2.591387 3.445282 3.244530 3.243047 2.733047 1.004902 2.839617 1.886148 3.944019 3.488248 3.058918 0.961798 3.165316 3.440525 3.938594 4.391361 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:.3568,-.4846,-1.2619;.1178,-1.3596,.3193;.5661,-.8133,-2.1373;-1.2734,-.5212,-1.1729;1.9633,-.4706,-.4437;.5213,1.0807,-.9149;-1.4474,1.1915,1.2595;-.7007,1.5909,.774;-.0779,-1.5197,1.265;-.4761,-.6782,1.5289;-1.9291,.7345,.5534;1.4945,1.7317,.0454;2.685,-.4195,.2228;2.2324,-.7715,.9945;-2.2478,-.6178,-.9486;-2.2256,-1.3258,-.3003;.6951,1.9504,-.4426; 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0.000000 1.846327 0.000000 0.961110 2.592566 0.000000 1.617588 2.245908 2.108303 0.000000 1.811283 2.146005 2.271250 3.282173 0.000000 1.725795 2.789477 2.391563 2.432384 2.149906 0.000000 3.561038 3.066862 4.475315 2.956179 4.087425 2.947530 0.000000 3.183111 3.062864 4.087882 2.939216 3.538580 2.174789 0.978345 0.000000 2.792159 0.982184 3.572302 2.979682 2.762870 3.431771 2.956137 3.137426 0.000000 2.977227 1.520715 3.876442 2.869591 3.105606 3.183251 2.031498 2.333278 0.973782 0.000000 3.182926 2.905896 4.011469 2.204192 4.131051 2.880762 0.976019 1.524692 3.004707 2.231418 0.000000 2.868793 3.331953 3.554645 3.762143 2.199823 1.508569 3.273011 2.375389 3.678640 3.394784 3.632508 0.000000 2.770662 2.676294 3.254604 4.145277 0.988597 2.786274 4.410225 3.844099 2.998469 3.333518 4.649294 2.254550 0.000000 2.958644 2.218976 3.591000 4.079195 1.501437 3.113901 4.030576 3.645665 2.259036 2.653204 4.332280 2.626305 0.967783 0.000000 2.624809 2.863761 3.085840 1.014020 4.216336 3.211012 2.873800 3.131807 3.376997 3.107905 1.942084 4.483720 5.021726 4.841886 0.000000 2.957953 2.686152 3.405146 1.550264 4.416656 3.832912 3.184472 3.614286 3.059798 2.937635 2.336041 4.985176 5.172238 4.850340 0.961969 0.000000 2.683251 3.410279 3.371402 3.250939 2.666377 0.995458 2.855236 1.908735 3.848307 3.432247 3.069473 0.967763 3.002861 3.311424 3.884615 4.522005 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:.2828,-.688,-1.282;.1381,-1.3317,.4424;.4491,-1.1226,-2.1229;-1.3228,-.6086,-1.1025;1.8987,-.5231,-.4805;.4942,1.007,-1.0356;-1.3854,1.2122,1.2255;-.6613,1.6134,.7041;.0745,-1.3507,1.4224;-.3962,-.5197,1.6119;-1.8993,.7378,.5447;1.5528,1.625,-.1562;2.6093,-.3378,.1814;2.1792,-.6541,.9887;-2.3018,-.5599,-.8429;-2.4349,-1.3617,-.3283;.7209,1.8666,-.5877; 2.0393551 1.3692804 1.2845822 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 9.64145255e-02 -4.16439910e-01 -1.80382114e-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 -0.000704969 -0.001909441 -0.000555911 0.001890884 0.000881382 -0.003461172 0.000248057 0.000242831 -0.003290931 0.000906626 -0.000395753 -0.001569378 -0.000703701 0.003383540 -0.002209440 0.000625910 0.000416134 -0.000909710 -0.002191495 -0.002629493 0.001895239 0.003635769 0.000237812 -0.000322267 -0.001582581 -0.002657496 0.000275636 0.000615893 0.002076845 0.004055388 -0.001511137 0.003428101 -0.002527849 0.002414521 -0.003596122 0.000418624 0.003569417 -0.001199749 0.000600963 -0.003679046 -0.001993403 0.002544559 0.000944180 0.002381956 0.002892019 -0.003964079 -0.001057983 -0.000313716 -0.000514250 0.002390839 0.002477947 0.004055388 0.002145368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300775081747 -458.300782922795 -0.000007841048 -458.300782440875 0.000000481920 -458.300783182271 -0.000000741396 -458.300783184542 -0.000000002271 -458.300783185343 -0.000000000800 -458.300783185385 -0.000000000043 -458.300783185 7 4.568454939908e+02 -1.686220180428e+03 4.753506217019e+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) PT6628.200S Tue Jul 18 13:23:50 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 -1.152473 0.350632 0.242581 0.428140 0.382072 0.418001 -0.693921 0.380018 -0.678528 0.311989 0.302098 0.271863 -0.660172 0.264197 -0.684832 0.238774 -0.720436 -1.00000 -18.96794 -18.96147 -18.96043 -18.96009 -18.95613 -18.91693 -0.86282 -0.85376 -0.84799 -0.84502 -0.83762 -0.76671 -0.37563 -0.36761 -0.36437 -0.36067 -0.35794 -0.28355 -0.25549 -0.25134 -0.24161 -0.23377 -0.21958 -0.16871 -0.16361 -0.15844 -0.15491 -0.15223 -0.12474 -0.12265 0.14686 0.18284 0.19587 0.21239 0.22543 0.24363 0.25127 0.25726 0.25879 0.28621 0.29394 0.29772 0.31340 0.31968 0.32273 0.33881 0.34521 0.34985 0.35535 0.36338 0.36873 0.37924 0.38983 0.39204 0.40065 0.40194 0.42094 0.42952 0.45185 0.46567 0.52560 0.53993 0.56306 0.57482 0.60732 0.65598 0.66986 0.67376 0.68060 0.68395 0.70590 0.73306 0.74689 0.75644 0.78498 0.79922 1.07669 1.09428 1.10886 1.12358 1.12995 1.14814 1.15591 1.16114 1.17103 1.17992 1.19022 1.19124 1.20850 1.22971 1.24667 1.25810 1.26879 1.32935 1.36678 1.40466 1.40927 1.42762 1.43279 1.46235 1.47068 1.50850 1.53031 1.54007 1.54592 1.58010 1.59080 1.61667 1.61867 1.67697 1.70136 1.70969 1.72205 1.75371 1.77368 1.79719 1.84418 1.88274 1.89464 1.92514 1.95571 1.97200 2.07269 2.18386 2.20526 2.22296 2.25909 2.33858 2.39294 2.42381 2.46766 2.57546 2.59451 2.64733 2.68534 2.72980 2.73935 2.80128 2.81975 2.84955 2.86716 2.88814 2.93113 2.95261 3.07226 3.21856 3.25616 3.26487 3.27080 3.27393 3.28314 3.28633 3.30088 3.31235 3.31349 3.32551 3.37586 3.39269 3.46823 3.47810 3.50445 3.52428 3.55477 3.82258 3.85100 3.85866 3.87464 3.93062 4.04117 4.06027 4.06842 4.08173 4.08317 4.11933 5.14345 5.15608 5.16898 5.18935 5.20979 5.24618 5.33438 5.49323 5.52444 5.53970 5.55072 5.59071 5.75397 5.76650 5.79858 5.82781 5.84006 5.87620 50.03591 50.04257 50.04877 50.05921 50.07590 50.16959 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 -1.145051 0.342148 0.244547 0.429491 0.375749 0.382502 -0.717621 0.364889 -0.685606 0.331359 0.351528 0.289490 -0.672213 0.282328 -0.710743 0.233198 -0.695998 -1.00000 -1.28974841e-01 -5.68482278e-01 -2.83306221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3278 -1.4449 -0.7201 1.6474 -63.9262 -54.5767 -51.7138 4.4746 -0.2805 3.4463 -7.1873 2.1622 5.0251 4.4746 -0.2805 3.4463 -20.5960 -14.6233 -12.3252 -2.8350 -3.0174 9.2516 14.6691 -1.6884 -6.8318 10.6166 -860.4214 -427.2581 -321.6003 37.3702 -29.2453 10.7908 29.2078 1.4578 14.6978 -170.7429 -183.0205 -140.4263 -16.3409 14.9729 1.3637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007832 7.958E-9 3.548E-5 1.0608306,-5.863867,4.8030364,1.1789681,1.4144184,-2.7464807 C01 [X(H11O6)] -0.3721052 -0.0135135 -0.5304942 -0.000043753 -0.000035919 0.000041129 0.000053545 0.000008924 -0.000098030 -0.000023160 -0.000005999 -0.000001381 0.000045715 -0.000036639 0.000004013 0.000011816 0.000053850 -0.000062322 -0.000012246 -0.000003413 -0.000010258 -0.000005207 -0.000020245 0.000014652 -0.000059722 0.000056126 -0.000032816 -0.000026584 0.000042124 0.000080044 -0.000009113 -0.000026194 -0.000036994 0.000032152 -0.000009534 0.000026720 0.000002433 0.000010833 -0.000011120 0.000014011 -0.000044272 0.000049365 -0.000011147 0.000009207 -0.000002485 -0.000045308 0.000002986 0.000027597 0.000007615 0.000016221 -0.000014790 0.000068953 -0.000018055 0.000026675 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:.1926,.0085,-1.4517;-1.0355,-.8493,-.3725;.3049,.0399,-2.4057;-.7319,1.2719,-1.0448;.9122,-1.566,-.9187;1.4401,.4356,-.3383;-.3709,1.1172,1.8851;.5357,.9092,1.582;-1.4723,-1.2087,.4305;-1.2137,-.5609,1.11;-.7365,1.6188,1.1319;2.1401,-.5309,.5846;1.1878,-2.339,-.3676;.3966,-2.4524,.178;-1.3548,1.9806,-.6732;-2.2128,1.5458,-.677;2.013,.4223,.4757; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF6 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:.1926,.0085,-1.4517;-1.0355,-.8493,-.3725;.3049,.0399,-2.4057;-.7319,1.2719,-1.0448;.9122,-1.566,-.9187;1.4401,.4356,-.3383;-.3709,1.1172,1.8851;.5357,.9092,1.582;-1.4723,-1.2087,.4305;-1.2137,-.5609,1.11;-.7365,1.6188,1.1319;2.1401,-.5309,.5846;1.1878,-2.339,-.3676;.3966,-2.4524,.178;-1.3548,1.9806,-.6732;-2.2128,1.5458,-.677;2.013,.4223,.4757; Optimization acidity/ CONF6 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/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 7 7 8 9 12 13 15 2 3 4 5 6 9 15 13 17 8 11 17 10 17 14 16 1.8463 0.9611 1.6176 1.8113 1.7258 0.9822 1.014 0.9886 0.9955 0.9783 0.976 1.9087 0.9738 0.9678 0.9678 0.962 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 2 2 2 2 3 3 3 4 4 5 1 1 1 8 7 2 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 13 15 17 17 17 3 4 5 6 4 5 6 5 6 6 9 13 17 11 17 10 14 16 8 12 12 132.3041 80.5433 71.8424 102.6342 106.9139 105.9044 123.2209 146.304 93.3014 74.8203 160.6763 162.6599 160.0892 102.5481 161.9968 102.0591 100.2466 103.3269 91.4401 100.4141 106.7164 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 A22 A23 1 1 4 4 15 15 7 7 -1 -2 173.3928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.3986 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 4 5 6 2 3 5 6 2 3 4 6 2 3 4 5 1 1 1 1 11 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 6 6 7 8 8 2 2 2 2 15 15 15 15 5 5 5 5 6 6 6 6 9 13 17 17 8 17 17 9 9 9 9 16 16 16 16 13 13 13 13 17 17 17 17 10 14 8 12 17 6 12 169.0128 -86.6747 73.7643 4.6143 -37.5148 93.2473 -71.663 -139.84 -43.2769 -173.299 -6.7435 65.8396 22.4947 -143.7506 103.5356 -44.4433 31.7878 39.336 -64.5998 42.6876 -39.4416 6.921 -94.4024 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. 0.00050 0.00065 0.00079 0.00087 0.00144 0.00465 0.00557 0.00708 0.00743 0.00890 0.01075 0.01121 0.01363 0.01629 0.02239 0.02426 0.02577 0.03082 0.03370 0.03532 0.04306 0.04790 0.06404 0.08133 0.08388 0.10174 0.11968 0.12790 0.15907 0.17978 0.19429 0.21749 0.38341 0.40384 0.43793 0.45252 0.46497 0.47544 0.49417 0.50710 0.51505 0.51820 0.53691 0.53852 0.80493 Angle between quadratic step and forces= 71.44 degrees. 1 2 3 0.00235831 0.00000569 0.00000000 0.00001083 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.48905 1.81623 3.05680 3.42283 3.26128 1.85606 1.91622 1.86818 1.88114 1.84880 1.84441 3.60699 1.84018 1.82881 1.82885 1.81786 2.30914 1.40575 1.25389 1.79130 1.86600 1.84838 2.15061 2.55349 1.62842 1.30586 2.80433 2.83895 2.79408 1.78980 2.82738 1.78127 1.74963 1.80340 1.59593 1.75256 1.86255 3.02628 3.23582 2.94983 -1.51276 1.28743 0.08053 -0.65476 1.62747 -1.25076 -2.44067 -0.75532 -3.02464 -0.11770 1.14912 0.39261 -2.50892 1.80704 -0.77568 0.55480 0.68654 -1.12748 0.74504 -0.68839 0.12079 -1.64763 -0.00006 -0.00000 -0.00001 -0.00002 0.00003 0.00004 0.00004 0.00005 0.00004 -0.00002 -0.00004 0.00004 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00006 0.00004 -0.00003 0.00006 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -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 -0.00642 0.00001 -0.00019 -0.00043 0.00369 0.00052 0.00014 0.00014 -0.00033 -0.00022 -0.00005 0.00420 -0.00019 0.00004 0.00005 -0.00004 -0.00396 0.00064 0.00163 0.00251 -0.00069 0.00087 0.00186 0.00013 -0.00144 -0.00067 0.00062 -0.00216 -0.00122 -0.00036 0.00083 0.00009 -0.00027 -0.00004 -0.00108 -0.00017 -0.00142 0.00106 0.00047 0.00553 0.00493 0.00192 0.00317 -0.00184 -0.00586 -0.00728 -0.00460 0.00363 0.00782 0.01014 0.00611 0.00075 -0.00013 0.00116 0.00019 -0.00428 -0.00365 -0.00015 -0.00183 -0.00434 0.00389 0.00452 -0.00642 0.00001 -0.00019 -0.00043 0.00369 0.00052 0.00014 0.00014 -0.00033 -0.00022 -0.00005 0.00420 -0.00019 0.00004 0.00005 -0.00004 -0.00396 0.00064 0.00163 0.00251 -0.00069 0.00087 0.00186 0.00013 -0.00144 -0.00067 0.00062 -0.00216 -0.00122 -0.00036 0.00083 0.00009 -0.00027 -0.00004 -0.00108 -0.00017 -0.00142 0.00106 0.00047 0.00552 0.00493 0.00193 0.00317 -0.00184 -0.00586 -0.00728 -0.00460 0.00364 0.00782 0.01014 0.00611 0.00076 -0.00013 0.00116 0.00019 -0.00428 -0.00365 -0.00015 -0.00183 -0.00434 0.00389 0.00452 3.48263 1.81624 3.05661 3.42240 3.26497 1.85658 1.91636 1.86832 1.88081 1.84858 1.84436 3.61119 1.83999 1.82885 1.82890 1.81782 2.30518 1.40639 1.25552 1.79382 1.86531 1.84925 2.15248 2.55361 1.62697 1.30519 2.80495 2.83679 2.79286 1.78944 2.82820 1.78135 1.74936 1.80335 1.59485 1.75239 1.86113 3.02734 3.23629 2.95535 -1.50783 1.28936 0.08371 -0.65659 1.62161 -1.25804 -2.44527 -0.75169 -3.01682 -0.10756 1.15522 0.39336 -2.50905 1.80819 -0.77549 0.55052 0.68289 -1.12763 0.74321 -0.69273 0.12468 -1.64311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000024 0.008632 0.002357 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.471468e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7395380250 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) -0.0162564751 0.000000 1.846327 0.000000 0.961110 2.592566 0.000000 1.617588 2.245908 2.108303 0.000000 1.811283 2.146005 2.271250 3.282173 0.000000 1.725795 2.789477 2.391563 2.432384 2.149906 0.000000 3.561038 3.066862 4.475315 2.956179 4.087425 2.947530 0.000000 3.183111 3.062864 4.087882 2.939216 3.538580 2.174789 0.978345 0.000000 2.792159 0.982184 3.572302 2.979682 2.762870 3.431771 2.956137 3.137426 0.000000 2.977227 1.520715 3.876442 2.869591 3.105606 3.183251 2.031498 2.333278 0.973782 0.000000 3.182926 2.905896 4.011469 2.204192 4.131051 2.880762 0.976019 1.524692 3.004707 2.231418 0.000000 2.868793 3.331953 3.554645 3.762143 2.199823 1.508569 3.273011 2.375389 3.678640 3.394784 3.632508 0.000000 2.770662 2.676294 3.254604 4.145277 0.988597 2.786274 4.410225 3.844099 2.998469 3.333518 4.649294 2.254550 0.000000 2.958644 2.218976 3.591000 4.079195 1.501437 3.113901 4.030576 3.645665 2.259036 2.653204 4.332280 2.626305 0.967783 0.000000 2.624809 2.863761 3.085840 1.014020 4.216336 3.211012 2.873800 3.131807 3.376997 3.107905 1.942084 4.483720 5.021726 4.841886 0.000000 2.957953 2.686152 3.405146 1.550264 4.416656 3.832912 3.184472 3.614286 3.059798 2.937635 2.336041 4.985176 5.172238 4.850340 0.961969 0.000000 2.683251 3.410279 3.371402 3.250939 2.666377 0.995458 2.855236 1.908735 3.848307 3.432247 3.069473 0.967763 3.002861 3.311424 3.884615 4.522005 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:.2828,-.688,-1.282;.1381,-1.3317,.4424;.4491,-1.1226,-2.1229;-1.3228,-.6086,-1.1025;1.8987,-.5231,-.4805;.4942,1.007,-1.0356;-1.3854,1.2122,1.2255;-.6613,1.6134,.7041;.0745,-1.3507,1.4224;-.3962,-.5197,1.6119;-1.8993,.7378,.5447;1.5528,1.625,-.1562;2.6093,-.3378,.1814;2.1792,-.6541,.9887;-2.3018,-.5599,-.8429;-2.4349,-1.3617,-.3283;.7209,1.8666,-.5877; 2.0393551 1.3692804 1.2845822 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783185388 -458.300783185 1 4.568454774401e+02 -1.686220184779e+03 4.753506426033e+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 1.78D+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 1.80D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.82D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.20D-07 5.11D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.34D-10 1.36D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.15D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.436 1.007 56.815 -0.199 0.784 55.490 70.641 1.534 67.199 -0.231 1.019 68.328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2274.700S Tue Jul 18 13:28:48 2023 -18.96794 -18.96147 -18.96043 -18.96009 -18.95613 -18.91693 -0.86281 -0.85376 -0.84799 -0.84501 -0.83762 -0.76671 -0.37563 -0.36761 -0.36437 -0.36067 -0.35794 -0.28355 -0.25549 -0.25134 -0.24161 -0.23377 -0.21958 -0.16871 -0.16361 -0.15844 -0.15491 -0.15223 -0.12474 -0.12265 0.14686 0.18284 0.19587 0.21239 0.22543 0.24363 0.25127 0.25726 0.25879 0.28621 0.29394 0.29772 0.31340 0.31968 0.32273 0.33881 0.34521 0.34985 0.35535 0.36338 0.36873 0.37924 0.38983 0.39204 0.40065 0.40194 0.42094 0.42952 0.45185 0.46567 0.52560 0.53993 0.56306 0.57482 0.60732 0.65598 0.66986 0.67376 0.68060 0.68395 0.70590 0.73306 0.74689 0.75644 0.78498 0.79922 1.07669 1.09428 1.10886 1.12358 1.12995 1.14814 1.15591 1.16114 1.17103 1.17992 1.19022 1.19124 1.20850 1.22971 1.24667 1.25810 1.26879 1.32935 1.36678 1.40466 1.40927 1.42762 1.43279 1.46235 1.47068 1.50850 1.53031 1.54007 1.54592 1.58010 1.59080 1.61667 1.61867 1.67697 1.70136 1.70969 1.72205 1.75371 1.77368 1.79719 1.84418 1.88274 1.89464 1.92514 1.95571 1.97200 2.07269 2.18386 2.20526 2.22296 2.25909 2.33858 2.39294 2.42381 2.46766 2.57546 2.59451 2.64733 2.68534 2.72980 2.73935 2.80128 2.81975 2.84955 2.86716 2.88814 2.93113 2.95261 3.07226 3.21856 3.25616 3.26487 3.27080 3.27393 3.28314 3.28633 3.30088 3.31235 3.31349 3.32551 3.37586 3.39269 3.46823 3.47810 3.50445 3.52428 3.55477 3.82258 3.85100 3.85866 3.87464 3.93062 4.04117 4.06027 4.06842 4.08173 4.08317 4.11933 5.14345 5.15608 5.16898 5.18935 5.20979 5.24618 5.33438 5.49323 5.52444 5.53970 5.55072 5.59071 5.75397 5.76650 5.79858 5.82781 5.84006 5.87620 50.03591 50.04257 50.04878 50.05921 50.07590 50.16959 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 -1.145051 0.342148 0.244547 0.429491 0.375749 0.382502 -0.717621 0.364889 -0.685605 0.331359 0.351528 0.289490 -0.672213 0.282328 -0.710742 0.233198 -0.695998 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900504 -0.001204 -0.012099 -0.014136 -0.048053 -0.024005 -1.00000 -1.28975319e-01 -5.68482133e-01 -2.83306448e-01 6.24357770e+01 1.00724158e+00 5.68148548e+01 -1.98637406e-01 7.83775081e-01 5.54895020e+01 -4.4138 -0.0009 -0.0002 0.0001 3.0359 5.4644 61.7159 64.6959 102.6772 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 61.7147 64.6947 102.6771 112.0005 117.4867 134.2000 165.6350 187.7431 214.6949 235.8632 298.1746 307.0212 334.2491 382.9423 442.4378 459.4848 498.6778 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0.052956 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.458242e+06 5.661094 13.035152 s ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3278 -1.4449 -0.7201 1.6474 -63.9262 -54.5767 -51.7139 4.4746 -0.2805 3.4463 -7.1873 2.1622 5.0251 4.4746 -0.2805 3.4463 -20.5960 -14.6233 -12.3252 -2.8350 -3.0174 9.2515 14.6691 -1.6884 -6.8318 10.6166 -860.4216 -427.2582 -321.6005 37.3701 -29.2454 10.7908 29.2078 1.4578 14.6978 -170.7430 -183.0205 -140.4263 -16.3409 14.9728 1.3637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007832 5.083E-9 3.546E-5 0.1385997 0.1517293 -458.1490539 -458.1481097 -458.2002659 1.0608298,-5.8638618,4.803032,1.1789698,1.4144191,-2.7464815 C01 [X(H11O6)] -0.3721053 -0.013513 -0.5304943 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-0.000026254 -0.000037044 0.000032151 -0.000009520 0.000026722 0.000002443 0.000010876 -0.000011128 0.000013993 -0.000044270 0.000049366 -0.000011132 0.000009212 -0.000002490 -0.000045316 0.000002797 0.000027585 0.000007723 0.000016289 -0.000014812 0.000068917 -0.000018095 0.000026664 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:.1926,.0085,-1.4517;-1.0355,-.8493,-.3725;.3049,.0399,-2.4057;-.7319,1.2719,-1.0448;.9122,-1.566,-.9187;1.4401,.4356,-.3383;-.3709,1.1172,1.8851;.5357,.9092,1.582;-1.4723,-1.2087,.4305;-1.2137,-.5609,1.11;-.7365,1.6188,1.1319;2.1401,-.5309,.5846;1.1878,-2.339,-.3676;.3966,-2.4524,.178;-1.3548,1.9806,-.6732;-2.2128,1.5458,-.677;2.013,.4223,.4757; 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:.1926,.0085,-1.4517;-1.0355,-.8493,-.3725;.3049,.0399,-2.4057;-.7319,1.2719,-1.0448;.9122,-1.566,-.9187;1.4401,.4356,-.3383;-.3709,1.1172,1.8851;.5357,.9092,1.582;-1.4723,-1.2087,.4305;-1.2137,-.5609,1.11;-.7365,1.6188,1.1319;2.1401,-.5309,.5846;1.1878,-2.339,-.3676;.3966,-2.4524,.178;-1.3548,1.9806,-.6732;-2.2128,1.5458,-.677;2.013,.4223,.4757; 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/ CONF6 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 30 295.7395380250 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) -0.0162564751 0.000000 1.846327 0.000000 0.961110 2.592566 0.000000 1.617588 2.245908 2.108303 0.000000 1.811283 2.146005 2.271250 3.282173 0.000000 1.725795 2.789477 2.391563 2.432384 2.149906 0.000000 3.561038 3.066862 4.475315 2.956179 4.087425 2.947530 0.000000 3.183111 3.062864 4.087882 2.939216 3.538580 2.174789 0.978345 0.000000 2.792159 0.982184 3.572302 2.979682 2.762870 3.431771 2.956137 3.137426 0.000000 2.977227 1.520715 3.876442 2.869591 3.105606 3.183251 2.031498 2.333278 0.973782 0.000000 3.182926 2.905896 4.011469 2.204192 4.131051 2.880762 0.976019 1.524692 3.004707 2.231418 0.000000 2.868793 3.331953 3.554645 3.762143 2.199823 1.508569 3.273011 2.375389 3.678640 3.394784 3.632508 0.000000 2.770662 2.676294 3.254604 4.145277 0.988597 2.786274 4.410225 3.844099 2.998469 3.333518 4.649294 2.254550 0.000000 2.958644 2.218976 3.591000 4.079195 1.501437 3.113901 4.030576 3.645665 2.259036 2.653204 4.332280 2.626305 0.967783 0.000000 2.624809 2.863761 3.085840 1.014020 4.216336 3.211012 2.873800 3.131807 3.376997 3.107905 1.942084 4.483720 5.021726 4.841886 0.000000 2.957953 2.686152 3.405146 1.550264 4.416656 3.832912 3.184472 3.614286 3.059798 2.937635 2.336041 4.985176 5.172238 4.850340 0.961969 0.000000 2.683251 3.410279 3.371402 3.250939 2.666377 0.995458 2.855236 1.908735 3.848307 3.432247 3.069473 0.967763 3.002861 3.311424 3.884615 4.522005 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:.2828,-.688,-1.282;.1381,-1.3317,.4424;.4491,-1.1226,-2.1229;-1.3228,-.6086,-1.1025;1.8987,-.5231,-.4805;.4942,1.007,-1.0356;-1.3854,1.2122,1.2255;-.6613,1.6134,.7041;.0745,-1.3507,1.4224;-.3962,-.5197,1.6119;-1.8993,.7378,.5447;1.5528,1.625,-.1562;2.6093,-.3378,.1814;2.1792,-.6541,.9887;-2.3018,-.5599,-.8429;-2.4349,-1.3617,-.3283;.7209,1.8666,-.5877; 2.0393551 1.3692804 1.2845822 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783185395 -458.300783185 1 4.568455030721e+02 -1.686220192545e+03 4.753506247376e+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. PT39.900S Tue Jul 18 13:28:54 2023 -18.96794 -18.96147 -18.96043 -18.96009 -18.95613 -18.91693 -0.86282 -0.85376 -0.84799 -0.84502 -0.83762 -0.76671 -0.37563 -0.36761 -0.36437 -0.36067 -0.35794 -0.28355 -0.25549 -0.25134 -0.24161 -0.23377 -0.21958 -0.16871 -0.16361 -0.15844 -0.15491 -0.15223 -0.12474 -0.12265 0.14686 0.18284 0.19587 0.21239 0.22543 0.24363 0.25127 0.25726 0.25879 0.28621 0.29394 0.29772 0.31340 0.31968 0.32273 0.33881 0.34521 0.34985 0.35535 0.36338 0.36873 0.37924 0.38983 0.39204 0.40065 0.40194 0.42094 0.42952 0.45185 0.46567 0.52560 0.53993 0.56306 0.57482 0.60732 0.65598 0.66986 0.67376 0.68060 0.68395 0.70590 0.73306 0.74689 0.75644 0.78498 0.79922 1.07669 1.09428 1.10886 1.12358 1.12995 1.14814 1.15591 1.16114 1.17103 1.17992 1.19022 1.19124 1.20850 1.22971 1.24667 1.25810 1.26879 1.32935 1.36678 1.40466 1.40927 1.42762 1.43279 1.46235 1.47068 1.50850 1.53031 1.54007 1.54592 1.58010 1.59080 1.61667 1.61867 1.67697 1.70136 1.70969 1.72205 1.75371 1.77368 1.79719 1.84418 1.88274 1.89464 1.92514 1.95571 1.97200 2.07269 2.18386 2.20526 2.22296 2.25909 2.33858 2.39294 2.42381 2.46766 2.57546 2.59451 2.64733 2.68534 2.72980 2.73935 2.80128 2.81975 2.84955 2.86716 2.88814 2.93113 2.95261 3.07226 3.21856 3.25616 3.26487 3.27080 3.27393 3.28314 3.28633 3.30088 3.31235 3.31349 3.32551 3.37586 3.39269 3.46823 3.47810 3.50445 3.52428 3.55477 3.82258 3.85100 3.85866 3.87464 3.93062 4.04117 4.06027 4.06842 4.08172 4.08317 4.11933 5.14345 5.15608 5.16898 5.18935 5.20979 5.24618 5.33438 5.49323 5.52444 5.53970 5.55072 5.59071 5.75397 5.76650 5.79858 5.82781 5.84006 5.87620 50.03591 50.04257 50.04877 50.05921 50.07590 50.16959 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 -1.145051 0.342148 0.244547 0.429491 0.375749 0.382502 -0.717621 0.364889 -0.685606 0.331359 0.351528 0.289490 -0.672213 0.282328 -0.710743 0.233199 -0.695998 -1.00000 -0.3278 -1.4449 -0.7201 1.6474 -63.9262 -54.5767 -51.7138 4.4746 -0.2805 3.4463 -7.1873 2.1622 5.0251 4.4746 -0.2805 3.4463 -20.5960 -14.6233 -12.3252 -2.8350 -3.0174 9.2516 14.6691 -1.6884 -6.8318 10.6166 -860.4213 -427.2581 -321.6003 37.3702 -29.2453 10.7908 29.2078 1.4578 14.6978 -170.7429 -183.0204 -140.4263 -16.3409 14.9729 1.3637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007832 RMSD=8.149e-09 Dipole=-0.372105,-0.0135141,-0.5304946 Quadrupole=1.0608321,-5.8638713,4.8030392,1.1789667,1.414419,-2.7464793 PG=C01 [X(H11O6)] 0 0.192633059 0.0085113538 -1.4516639034 0 -1.035515268 -0.8493368783 -0.3724642149 0 0.3049140292 0.0398709055 -2.4056773406 0 -0.7319245449 1.2719491363 -1.0448350178 0 0.9121543753 -1.5659647439 -0.9186915396 0 1.4401334547 0.4356429141 -0.3382593615 0 -0.3709288078 1.1171862567 1.8851351081 0 0.5357198103 0.9091533411 1.5820355778 0 -1.472269999 -1.2087254379 0.4305114575 0 -1.213664285 -0.5608812085 1.1099762812 0 -0.7364639244 1.6188039558 1.1318905785 0 2.1400891576 -0.5308606171 0.5846236562 0 1.1878470673 -2.3390301231 -0.3676126504 0 0.3966065696 -2.4524216616 0.177992738 0 -1.3547511238 1.9806370024 -0.673237802 0 -2.2128159649 1.5457877211 -0.6770152848 0 2.0130004325 0.422321587 0.4757328685 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:.1926,.0085,-1.4517;-1.0355,-.8493,-.3725;.3049,.0399,-2.4057;-.7319,1.2719,-1.0448;.9122,-1.566,-.9187;1.4401,.4356,-.3383;-.3709,1.1172,1.8851;.5357,.9092,1.582;-1.4723,-1.2087,.4305;-1.2137,-.5609,1.11;-.7365,1.6188,1.1319;2.1401,-.5309,.5846;1.1878,-2.339,-.3676;.3966,-2.4524,.178;-1.3548,1.9806,-.6732;-2.2128,1.5458,-.677;2.013,.4223,.4757; 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/ CONF6 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 30 295.7395380250 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) -0.0162564751 0.000000 1.846327 0.000000 0.961110 2.592566 0.000000 1.617588 2.245908 2.108303 0.000000 1.811283 2.146005 2.271250 3.282173 0.000000 1.725795 2.789477 2.391563 2.432384 2.149906 0.000000 3.561038 3.066862 4.475315 2.956179 4.087425 2.947530 0.000000 3.183111 3.062864 4.087882 2.939216 3.538580 2.174789 0.978345 0.000000 2.792159 0.982184 3.572302 2.979682 2.762870 3.431771 2.956137 3.137426 0.000000 2.977227 1.520715 3.876442 2.869591 3.105606 3.183251 2.031498 2.333278 0.973782 0.000000 3.182926 2.905896 4.011469 2.204192 4.131051 2.880762 0.976019 1.524692 3.004707 2.231418 0.000000 2.868793 3.331953 3.554645 3.762143 2.199823 1.508569 3.273011 2.375389 3.678640 3.394784 3.632508 0.000000 2.770662 2.676294 3.254604 4.145277 0.988597 2.786274 4.410225 3.844099 2.998469 3.333518 4.649294 2.254550 0.000000 2.958644 2.218976 3.591000 4.079195 1.501437 3.113901 4.030576 3.645665 2.259036 2.653204 4.332280 2.626305 0.967783 0.000000 2.624809 2.863761 3.085840 1.014020 4.216336 3.211012 2.873800 3.131807 3.376997 3.107905 1.942084 4.483720 5.021726 4.841886 0.000000 2.957953 2.686152 3.405146 1.550264 4.416656 3.832912 3.184472 3.614286 3.059798 2.937635 2.336041 4.985176 5.172238 4.850340 0.961969 0.000000 2.683251 3.410279 3.371402 3.250939 2.666377 0.995458 2.855236 1.908735 3.848307 3.432247 3.069473 0.967763 3.002861 3.311424 3.884615 4.522005 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:.2828,-.688,-1.282;.1381,-1.3317,.4424;.4491,-1.1226,-2.1229;-1.3228,-.6086,-1.1025;1.8987,-.5231,-.4805;.4942,1.007,-1.0356;-1.3854,1.2122,1.2255;-.6613,1.6134,.7041;.0745,-1.3507,1.4224;-.3962,-.5197,1.6119;-1.8993,.7378,.5447;1.5528,1.625,-.1562;2.6093,-.3378,.1814;2.1792,-.6541,.9887;-2.3018,-.5599,-.8429;-2.4349,-1.3617,-.3283;.7209,1.8666,-.5877; 2.0393551 1.3692804 1.2845822 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783185395 -458.300783185 1 4.568455030721e+02 -1.686220192545e+03 4.753506247376e+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. PT452.800S Tue Jul 18 13:29:58 2023 -18.96794 -18.96147 -18.96043 -18.96009 -18.95613 -18.91693 -0.86282 -0.85376 -0.84799 -0.84502 -0.83762 -0.76671 -0.37563 -0.36761 -0.36437 -0.36067 -0.35794 -0.28355 -0.25549 -0.25134 -0.24161 -0.23377 -0.21958 -0.16871 -0.16361 -0.15844 -0.15491 -0.15223 -0.12474 -0.12265 0.14686 0.18284 0.19587 0.21239 0.22543 0.24363 0.25127 0.25726 0.25879 0.28621 0.29394 0.29772 0.31340 0.31968 0.32273 0.33881 0.34521 0.34985 0.35535 0.36338 0.36873 0.37924 0.38983 0.39204 0.40065 0.40194 0.42094 0.42952 0.45185 0.46567 0.52560 0.53993 0.56306 0.57482 0.60732 0.65598 0.66986 0.67376 0.68060 0.68395 0.70590 0.73306 0.74689 0.75644 0.78498 0.79922 1.07669 1.09428 1.10886 1.12358 1.12995 1.14814 1.15591 1.16114 1.17103 1.17992 1.19022 1.19124 1.20850 1.22971 1.24667 1.25810 1.26879 1.32935 1.36678 1.40466 1.40927 1.42762 1.43279 1.46235 1.47068 1.50850 1.53031 1.54007 1.54592 1.58010 1.59080 1.61667 1.61867 1.67697 1.70136 1.70969 1.72205 1.75371 1.77368 1.79719 1.84418 1.88274 1.89464 1.92514 1.95571 1.97200 2.07269 2.18386 2.20526 2.22296 2.25909 2.33858 2.39294 2.42381 2.46766 2.57546 2.59451 2.64733 2.68534 2.72980 2.73935 2.80128 2.81975 2.84955 2.86716 2.88814 2.93113 2.95261 3.07226 3.21856 3.25616 3.26487 3.27080 3.27393 3.28314 3.28633 3.30088 3.31235 3.31349 3.32551 3.37586 3.39269 3.46823 3.47810 3.50445 3.52428 3.55477 3.82258 3.85100 3.85866 3.87464 3.93062 4.04117 4.06027 4.06842 4.08172 4.08317 4.11933 5.14345 5.15608 5.16898 5.18935 5.20979 5.24618 5.33438 5.49323 5.52444 5.53970 5.55072 5.59071 5.75397 5.76650 5.79858 5.82781 5.84006 5.87620 50.03591 50.04257 50.04877 50.05921 50.07590 50.16959 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 -1.145051 0.342148 0.244547 0.429491 0.375749 0.382502 -0.717621 0.364889 -0.685606 0.331359 0.351528 0.289490 -0.672213 0.282328 -0.710743 0.233199 -0.695998 -1.00000 -0.3278 -1.4449 -0.7201 1.6474 -63.9262 -54.5767 -51.7138 4.4746 -0.2805 3.4463 -7.1873 2.1622 5.0251 4.4746 -0.2805 3.4463 -20.5960 -14.6233 -12.3252 -2.8350 -3.0174 9.2516 14.6691 -1.6884 -6.8318 10.6166 -860.4213 -427.2581 -321.6003 37.3702 -29.2453 10.7908 29.2078 1.4578 14.6978 -170.7429 -183.0204 -140.4263 -16.3409 14.9729 1.3637 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007832 RMSD=8.149e-09 Dipole=-0.372105,-0.0135141,-0.5304946 Quadrupole=1.0608321,-5.8638713,4.8030392,1.1789667,1.414419,-2.7464793 PG=C01 [X(H11O6)] 0 0.192633059 0.0085113538 -1.4516639034 0 -1.035515268 -0.8493368783 -0.3724642149 0 0.3049140292 0.0398709055 -2.4056773406 0 -0.7319245449 1.2719491363 -1.0448350178 0 0.9121543753 -1.5659647439 -0.9186915396 0 1.4401334547 0.4356429141 -0.3382593615 0 -0.3709288078 1.1171862567 1.8851351081 0 0.5357198103 0.9091533411 1.5820355778 0 -1.472269999 -1.2087254379 0.4305114575 0 -1.213664285 -0.5608812085 1.1099762812 0 -0.7364639244 1.6188039558 1.1318905785 0 2.1400891576 -0.5308606171 0.5846236562 0 1.1878470673 -2.3390301231 -0.3676126504 0 0.3966065696 -2.4524216616 0.177992738 0 -1.3547511238 1.9806370024 -0.673237802 0 -2.2128159649 1.5457877211 -0.6770152848 0 2.0130004325 0.422321587 0.4757328685 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.1926,.0085,-1.4517;-1.0355,-.8493,-.3725;.3049,.0399,-2.4057;-.7319,1.2719,-1.0448;.9122,-1.566,-.9187;1.4401,.4356,-.3383;-.3709,1.1172,1.8851;.5357,.9092,1.582;-1.4723,-1.2087,.4305;-1.2137,-.5609,1.11;-.7365,1.6188,1.1319;2.1401,-.5309,.5846;1.1878,-2.339,-.3676;.3966,-2.4524,.178;-1.3548,1.9806,-.6732;-2.2128,1.5458,-.677;2.013,.4223,.4757; 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/ CONF6 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 30 295.7395380250 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) -0.0162564751 0.000000 1.846327 0.000000 0.961110 2.592566 0.000000 1.617588 2.245908 2.108303 0.000000 1.811283 2.146005 2.271250 3.282173 0.000000 1.725795 2.789477 2.391563 2.432384 2.149906 0.000000 3.561038 3.066862 4.475315 2.956179 4.087425 2.947530 0.000000 3.183111 3.062864 4.087882 2.939216 3.538580 2.174789 0.978345 0.000000 2.792159 0.982184 3.572302 2.979682 2.762870 3.431771 2.956137 3.137426 0.000000 2.977227 1.520715 3.876442 2.869591 3.105606 3.183251 2.031498 2.333278 0.973782 0.000000 3.182926 2.905896 4.011469 2.204192 4.131051 2.880762 0.976019 1.524692 3.004707 2.231418 0.000000 2.868793 3.331953 3.554645 3.762143 2.199823 1.508569 3.273011 2.375389 3.678640 3.394784 3.632508 0.000000 2.770662 2.676294 3.254604 4.145277 0.988597 2.786274 4.410225 3.844099 2.998469 3.333518 4.649294 2.254550 0.000000 2.958644 2.218976 3.591000 4.079195 1.501437 3.113901 4.030576 3.645665 2.259036 2.653204 4.332280 2.626305 0.967783 0.000000 2.624809 2.863761 3.085840 1.014020 4.216336 3.211012 2.873800 3.131807 3.376997 3.107905 1.942084 4.483720 5.021726 4.841886 0.000000 2.957953 2.686152 3.405146 1.550264 4.416656 3.832912 3.184472 3.614286 3.059798 2.937635 2.336041 4.985176 5.172238 4.850340 0.961969 0.000000 2.683251 3.410279 3.371402 3.250939 2.666377 0.995458 2.855236 1.908735 3.848307 3.432247 3.069473 0.967763 3.002861 3.311424 3.884615 4.522005 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:.2828,-.688,-1.282;.1381,-1.3317,.4424;.4491,-1.1226,-2.1229;-1.3228,-.6086,-1.1025;1.8987,-.5231,-.4805;.4942,1.007,-1.0356;-1.3854,1.2122,1.2255;-.6613,1.6134,.7041;.0745,-1.3507,1.4224;-.3962,-.5197,1.6119;-1.8993,.7378,.5447;1.5528,1.625,-.1562;2.6093,-.3378,.1814;2.1792,-.6541,.9887;-2.3018,-.5599,-.8429;-2.4349,-1.3617,-.3283;.7209,1.8666,-.5877; 2.0393551 1.3692804 1.2845822 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 -458.304606233523 -458.319475156879 -0.014868923356 -458.319605849856 -0.000130692977 -458.319761250899 -0.000155401043 -458.319790240675 -0.000028989776 -458.319791102556 -0.000000861881 -458.319791336793 -0.000000234237 -458.319791342596 -0.000000005803 -458.319791342664 -0.000000000068 -458.319791342742 -0.000000000078 -458.319791343 10 4.567759485503e+02 -1.686365036355e+03 4.755460149120e+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. PT812.400S Tue Jul 18 13:31:40 2023 -18.96546 -18.95929 -18.95831 -18.95828 -18.95321 -18.91328 -0.85863 -0.84957 -0.84396 -0.84076 -0.83340 -0.76247 -0.37137 -0.36391 -0.36029 -0.35645 -0.35402 -0.28026 -0.25408 -0.25006 -0.24057 -0.23235 -0.21734 -0.16684 -0.16173 -0.15684 -0.15295 -0.15034 -0.12127 -0.11909 0.14765 0.18266 0.19514 0.21106 0.22442 0.24302 0.25039 0.25616 0.25853 0.28463 0.29257 0.29679 0.31054 0.31686 0.32088 0.33588 0.34444 0.35074 0.35282 0.36129 0.36756 0.37869 0.38816 0.38968 0.39679 0.40229 0.42110 0.42384 0.44275 0.45854 0.51111 0.52711 0.54290 0.56418 0.59193 0.62146 0.63814 0.64674 0.65353 0.66032 0.66507 0.67363 0.69318 0.71016 0.71981 0.73114 0.74007 0.75836 0.77343 0.78319 0.80343 0.83500 0.87229 0.88005 0.90832 0.92624 0.95082 0.95928 0.97222 0.98181 1.00545 1.01058 1.02064 1.04114 1.04364 1.05152 1.05416 1.06990 1.08483 1.09096 1.10452 1.11288 1.12110 1.12311 1.14270 1.15426 1.15762 1.16968 1.17087 1.18843 1.19570 1.20473 1.22215 1.23681 1.25146 1.26074 1.26695 1.28826 1.29815 1.30822 1.33397 1.34557 1.36456 1.39175 1.41291 1.44450 1.45194 1.46449 1.48238 1.49780 1.50914 1.51977 1.54800 1.57281 1.58959 1.61002 1.62341 1.63331 1.64384 1.67265 1.71112 1.71892 1.73216 1.74210 1.78319 1.79373 1.81614 1.83103 1.91728 1.93198 2.01975 2.03217 2.08289 2.11174 2.11994 2.16632 2.18325 2.22013 2.26721 2.31944 2.38778 2.49522 2.64395 2.80732 2.83290 2.84098 2.87943 2.88978 2.91875 2.96187 2.98687 3.00224 3.04714 3.12860 3.23437 3.24238 3.26729 3.29411 3.34196 3.35805 3.37211 3.41694 3.42545 3.44188 3.47429 3.49920 3.54862 3.55002 3.56253 3.58345 3.60342 3.61235 3.62787 3.63180 3.66947 3.68250 3.69833 3.70617 3.71563 3.73925 3.75234 3.75704 3.78462 3.90745 3.98310 4.04396 4.06578 4.11143 4.12761 4.15962 4.20242 4.23670 4.26968 4.27533 4.29584 4.29905 4.31976 4.32991 4.35288 4.38950 4.44796 4.46750 4.49154 4.54430 4.57388 4.61107 4.79800 4.81408 4.85514 4.89911 4.91412 4.95598 4.97275 5.03760 5.07507 5.09710 5.13527 5.15995 5.16587 5.17067 5.17381 5.18490 5.25741 5.29872 5.31164 5.32431 5.33266 5.34554 5.35771 5.37366 5.39175 5.40625 5.42322 5.42755 5.43901 5.44907 5.47724 5.48821 5.51730 5.52449 5.56447 5.58098 5.58793 5.59312 5.61123 5.61806 5.62992 5.64109 5.67161 5.71995 5.72901 5.74494 5.75776 5.76232 5.76902 5.77764 5.78867 5.80063 5.82748 5.86238 5.86975 5.90342 5.96138 5.96748 6.05954 6.11441 7.02428 7.09093 7.11717 7.13673 7.14725 7.17907 7.18431 7.19993 7.21100 7.22897 7.30918 14.48835 14.50096 14.51668 14.51961 14.52427 14.53184 14.53709 14.53947 14.54584 14.55375 14.57912 14.58840 14.58974 14.59706 14.60825 14.62886 14.68814 14.71793 14.79040 14.79963 14.81625 14.82220 14.83330 14.86048 15.15507 15.20774 15.24615 15.25256 15.25856 15.26536 50.16066 50.17271 50.18413 50.19216 50.20590 50.30076 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 -1.099218 0.381148 0.191528 0.512148 0.440543 0.420397 -0.718180 0.366719 -0.746238 0.335814 0.337127 0.272200 -0.730437 0.281894 -0.722803 0.200352 -0.722995 -1.00000 -0.3353 -1.2707 -0.6003 1.4448 -62.9093 -54.0775 -51.1235 4.2182 -0.2319 3.1696 -6.8725 1.9592 4.9133 4.2182 -0.2319 3.1696 -19.3928 -13.6181 -10.9719 -2.6031 -2.3839 8.8099 13.6138 -1.4111 -6.1230 10.3424 -843.5620 -422.5882 -318.9395 35.8852 -27.2889 10.6881 26.7280 1.2061 13.9629 -171.3976 -180.9991 -138.4182 -15.7898 14.0555 0.1919 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197913 RMSD=3.330e-09 Dipole=-0.3428424,-0.0021831,-0.4533945 Quadrupole=0.989319,-5.5272203,4.5379012,1.1775943,1.2633277,-2.6760583 PG=C01 [X(H11O6)] 0 0.192633059 0.0085113538 -1.4516639034 0 -1.035515268 -0.8493368783 -0.3724642149 0 0.3049140292 0.0398709055 -2.4056773406 0 -0.7319245449 1.2719491363 -1.0448350178 0 0.9121543753 -1.5659647439 -0.9186915396 0 1.4401334547 0.4356429141 -0.3382593615 0 -0.3709288078 1.1171862567 1.8851351081 0 0.5357198103 0.9091533411 1.5820355778 0 -1.472269999 -1.2087254379 0.4305114575 0 -1.213664285 -0.5608812085 1.1099762812 0 -0.7364639244 1.6188039558 1.1318905785 0 2.1400891576 -0.5308606171 0.5846236562 0 1.1878470673 -2.3390301231 -0.3676126504 0 0.3966065696 -2.4524216616 0.177992738 0 -1.3547511238 1.9806370024 -0.673237802 0 -2.2128159649 1.5457877211 -0.6770152848 0 2.0130004325 0.422321587 0.4757328685