Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF93 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3477,-.6863,-.9142;-.0912,-.0082,-.0355;-.2019,-1.4856,-1.1204;1.2123,2.2717,3.0062;-1.3667,-2.9791,-2.3863;-3.4522,2.0535,.6403;2.8711,-1.3784,-.5427;3.4753,-1.2769,-1.2821;-.559,.6626,.8326;-1.3552,1.1783,.5416;3.0972,-2.2128,-.1243;.0791,1.2755,1.2776;-1.0486,-2.8497,-1.4895;-1.7144,-3.2231,-.9075;1.071,2.3451,2.0591;1.8677,2.7336,1.6916;-2.7164,1.9518,.0316;-2.6845,2.7552,-.4932;1.2887,-.9683,-.7795; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187967/Gau-7001.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187967/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF93 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 9 9 10 12 13 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 17 15 14 16 18 1.1936 0.9917 0.9915 1.1927 1.6475 0.9603 0.9603 0.9604 0.9603 0.9604 1.6517 0.9923 0.9904 1.6466 1.6549 0.96 0.9596 0.9601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 12 16 16 10 18 18 114.0259 114.2422 108.9626 106.2096 117.7832 120.2512 113.1823 114.9884 109.0925 119.4144 122.8653 106.4982 120.2939 106.6518 125.3399 119.1289 106.4634 122.3345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 9 1 1 1 9 9 1 2 3 10 12 19 2 3 10 12 19 9 13 17 15 7 9 13 17 15 7 14 6 5 7 4 14 6 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7875 177.0321 183.2816 178.3265 181.1287 179.8739 178.4665 180.207 181.3973 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 2 2 10 10 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -132.9544 94.0662 97.7858 -35.1936 -73.5934 159.9915 160.1013 33.6862 123.2169 -16.6395 -107.971 112.1726 -120.3756 26.0809 111.0793 -102.4642 142.0908 -79.1889 -87.745 50.9753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 216 A 210 A 320 216 277.2986419174 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 5.83D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 25 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00053 0.00165 0.00213 0.00230 0.00238 0.00264 0.00492 0.00545 0.00698 0.00948 0.01453 0.01542 0.01756 0.01796 0.01944 0.02049 0.02184 0.02273 0.03416 0.04617 0.05272 0.08012 0.08104 0.08147 0.08940 0.11701 0.13828 0.14045 0.14585 0.14777 0.15106 0.15761 0.16028 0.16087 0.16928 0.18293 0.25190 0.25883 0.47842 0.49123 0.49243 0.49385 0.55320 0.55402 0.55426 0.55452 0.55467 0.55683 0.55991 0.57835 -5.79848560e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.26314 1.86740 1.86657 2.25654 3.16940 1.82105 1.82055 1.82056 1.82105 1.82049 3.17996 1.86779 1.86691 3.16701 3.17747 1.81997 1.82048 1.81998 2.04122 2.05726 1.93630 1.86188 2.13871 2.20669 2.03913 2.05537 1.93655 2.16365 2.23953 1.86563 2.13928 1.86202 2.20891 2.16363 1.86584 2.23898 3.11708 3.14028 3.14055 3.13309 3.14010 3.20262 3.08328 3.08285 3.21035 3.21194 -2.05642 1.52909 1.77737 -0.92030 -1.93377 1.96133 1.95650 -0.43160 2.07392 -0.86285 -1.75657 1.58985 -2.05743 1.51988 1.78148 -0.92439 2.07541 -0.85887 -1.76018 1.58872 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00005 -0.00000 -0.00000 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00050 -0.00004 -0.00004 -0.00006 0.00041 0.00017 -0.00004 0.00001 0.00001 0.00004 -0.00000 -0.00015 0.00016 -0.00001 -0.00042 -0.00026 0.00012 0.00002 0.00004 -0.00002 -0.00020 -0.00006 0.00022 0.00001 -0.00000 0.00009 0.00002 0.00004 0.00067 -0.00079 0.00151 0.00005 -0.00071 -0.00070 0.00007 0.00008 -0.00045 0.00038 -0.00117 -0.00034 -0.00005 0.00075 -0.00001 0.00078 0.00054 0.00150 0.00053 0.00149 -0.00004 0.00000 -0.00001 0.00004 0.00016 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00014 -0.00000 -0.00000 0.00005 0.00005 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00007 -0.00000 0.00014 0.00005 0.00008 0.00008 -0.00001 -0.00004 -0.00006 0.00016 0.00014 -0.00000 -0.00006 -0.00000 -0.00001 0.00002 -0.00009 -0.00003 0.00020 -0.00005 0.00001 0.00013 -0.00001 -0.00002 -0.00002 -0.00007 0.00028 -0.00025 0.00033 -0.00020 0.00041 0.00018 0.00045 0.00022 0.00009 -0.00031 0.00008 -0.00032 0.00056 0.00031 0.00037 0.00012 0.00003 -0.00019 0.00021 -0.00001 -0.00003 0.00000 -0.00002 0.00005 0.00012 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00020 -0.00001 -0.00001 0.00010 0.00007 0.00000 -0.00000 -0.00002 -0.00048 -0.00002 -0.00011 -0.00006 0.00055 0.00023 0.00004 0.00010 0.00000 -0.00000 -0.00007 0.00001 0.00030 -0.00001 -0.00048 -0.00026 0.00012 0.00004 -0.00005 -0.00005 0.00000 -0.00011 0.00023 0.00015 -0.00001 0.00007 -0.00000 -0.00003 0.00094 -0.00105 0.00184 -0.00015 -0.00030 -0.00052 0.00052 0.00030 -0.00036 0.00007 -0.00109 -0.00066 0.00051 0.00107 0.00035 0.00091 0.00057 0.00131 0.00074 0.00148 2.26310 1.86740 1.86655 2.25660 3.16952 1.82104 1.82055 1.82054 1.82104 1.82049 3.18016 1.86778 1.86690 3.16711 3.17753 1.81997 1.82048 1.81996 2.04074 2.05725 1.93619 1.86182 2.13926 2.20692 2.03917 2.05547 1.93655 2.16365 2.23947 1.86564 2.13958 1.86201 2.20843 2.16337 1.86596 2.23902 3.11703 3.14023 3.14055 3.13298 3.14033 3.20277 3.08327 3.08292 3.21034 3.21191 -2.05548 1.52804 1.77921 -0.92046 -1.93407 1.96081 1.95702 -0.43129 2.07355 -0.86278 -1.75767 1.58919 -2.05692 1.52094 1.78184 -0.92349 2.07598 -0.85756 -1.75944 1.59020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.001761 0.000685 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.741345e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 9 9 10 12 13 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 17 15 14 16 18 1.1976 0.9882 0.9877 1.1941 1.6772 0.9637 0.9634 0.9634 0.9637 0.9634 1.6828 0.9884 0.9879 1.6759 1.6814 0.9631 0.9634 0.9631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 12 16 16 10 18 18 116.9536 117.8725 110.9418 106.678 122.5391 126.4339 116.8336 117.7639 110.9561 123.9681 128.3158 106.8928 122.5718 106.6859 126.561 123.9671 106.9047 128.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 9 1 1 1 9 9 2 3 10 12 19 2 3 10 12 9 13 17 15 7 9 13 17 15 14 6 5 7 4 14 6 5 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.5957 -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 = 0.0 179.9246 179.9401 179.513 179.9144 183.4967 176.6592 176.6342 183.9392 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 2 2 10 10 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 -117.8244 87.6102 101.8358 -52.7296 -110.7967 112.3757 112.099 -24.7286 118.8266 -49.4375 -100.6442 91.0917 -117.8821 87.0826 102.0714 -52.9639 118.9124 -49.2095 -100.8509 -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) -0.0114509565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.3477,-.6863,-.9142;-.0912,-.0082,-.0355;-.2019,-1.4856,-1.1204;1.2123,2.2716,3.0062;-1.3667,-2.9791,-2.3863;-3.4522,2.0535,.6403;2.8711,-1.3785,-.5427;3.4753,-1.2769,-1.2821;-.559,.6626,.8326;-1.3552,1.1783,.5416;3.0972,-2.2128,-.1243;.0791,1.2755,1.2776;-1.0486,-2.8497,-1.4896;-1.7144,-3.2231,-.9075;1.071,2.3451,2.0591;1.8677,2.7336,1.6916;-2.7164,1.9518,.0316;-2.6845,2.7552,-.4932;1.2887,-.9683,-.7795; 0.000000 1.193558 0.000000 0.991654 1.836235 0.000000 4.986611 4.018525 5.757155 0.000000 3.219223 3.997438 2.278192 7.956164 0.000000 4.935833 4.000474 5.117577 5.234719 6.231911 0.000000 2.642778 3.302978 3.128582 5.354368 4.890782 7.291181 0.000000 3.204057 3.985418 3.686658 6.008565 5.249979 7.923234 0.960331 0.000000 2.386007 1.192660 2.925108 3.232809 4.927043 3.215884 4.221710 4.950714 0.000000 2.914832 1.827221 3.344959 3.723112 5.084993 2.274416 5.057100 5.717348 0.992256 0.000000 3.242517 3.877389 3.522072 5.784777 5.062656 7.853734 0.960400 1.536076 4.748904 5.636291 0.000000 2.953857 1.844288 3.667860 2.294374 5.798022 3.671691 4.260581 4.960018 0.990434 1.615068 4.821160 0.000000 2.638385 3.332425 1.647465 7.179941 0.960263 5.861347 4.292389 4.794007 4.238933 4.521618 4.411011 5.093818 0.000000 3.269222 3.705503 2.313468 7.353557 1.538572 5.766985 4.956038 5.555317 4.411540 4.647770 4.978536 5.313142 0.959965 0.000000 4.307362 3.358019 5.138438 0.960345 7.351991 4.749442 4.886190 5.483040 2.644273 3.090421 5.445016 1.654859 6.638688 6.896707 0.000000 4.560266 3.786486 5.476437 1.539857 7.728226 5.465246 4.786192 5.245105 3.303902 3.758768 5.410769 2.344429 7.056743 7.420846 0.959567 0.000000 4.152477 3.276888 4.411976 4.938102 5.655269 0.960381 6.529938 7.105457 2.637770 1.646554 7.153096 3.134426 5.305712 5.354057 4.313891 4.937646 0.000000 4.605988 3.817190 4.953835 5.259661 6.180807 1.538433 6.924809 7.404218 3.264037 2.307389 7.631837 3.600325 5.923166 6.070634 4.559142 5.049319 0.960109 0.000000 0.991509 1.838337 1.614148 4.983463 3.698134 5.798573 1.651716 2.264760 2.944993 3.652921 2.291042 3.275697 3.083275 3.757531 4.368572 4.488410 5.022540 5.452736 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0987,-.1025,.4662;.0007,-.0964,.0016;-1.6814,-.824,.1151;2.8419,2.5276,-1.0895;-3.1187,-2.591,.1646;3.1054,-2.6148,-.147;-2.323,2.233,.2912;-2.7623,2.5668,1.0772;1.0986,-.122,-.4635;1.6558,-.8627,-.1093;-2.9062,2.4302,-.446;1.6037,.7269,-.3906;-2.7131,-1.9765,-.4519;-2.5512,-2.4684,-1.2602;2.5264,2.097,-.2912;2.4307,2.7837,.3721;2.5123,-2.1526,.4505;2.9391,-2.1515,1.3105;-1.577,.7628,.3917; 1.3902147 0.9288875 0.5859605 -19.28760 -19.28582 -19.28553 -19.28492 -19.28349 -19.28319 -1.20122 -1.18364 -1.17800 -1.17642 -1.17241 -1.15789 -0.71549 -0.71006 -0.70190 -0.69718 -0.69655 -0.69611 -0.69510 -0.59966 -0.56999 -0.55066 -0.54803 -0.53098 -0.49392 -0.48794 -0.47900 -0.47861 -0.47843 -0.47547 -0.12726 -0.11140 -0.10422 -0.09809 -0.03974 -0.03489 -0.02669 -0.02600 -0.02274 -0.01351 -0.01086 -0.00440 0.00003 0.02174 0.03302 0.03897 0.05022 0.05430 0.05892 0.06882 0.07985 0.08599 0.09637 0.10768 0.11255 0.12011 0.12654 0.13923 0.14630 0.15202 0.16708 0.17647 0.18852 0.20666 0.21624 0.22525 0.25671 0.34916 0.35127 0.35699 0.36253 0.37003 0.37352 0.37755 0.38327 0.44971 0.46867 0.47279 0.49642 0.50150 0.75440 0.77367 0.78726 0.79637 0.80523 0.81593 0.82476 0.83179 0.84147 0.86056 0.86451 0.86941 0.88592 0.89354 0.90786 0.91851 0.96070 0.96909 1.02802 1.10070 1.11264 1.12001 1.12178 1.12418 1.13787 1.15217 1.16036 1.19655 1.20342 1.21521 1.24094 1.26183 1.27458 1.28414 1.30794 1.35334 1.40015 1.42398 1.43311 1.45154 1.49635 1.51392 1.52864 1.54067 1.54483 1.61815 1.64819 1.82671 1.83263 1.83482 1.83502 1.83797 1.84266 1.88802 1.94887 1.95274 1.95506 1.95672 2.07736 2.10956 2.12971 2.17088 2.20685 2.23959 2.25461 2.27836 2.30639 2.40954 2.41282 2.42463 2.43633 2.49640 2.56831 2.63507 2.67131 2.68449 2.96271 2.97048 2.98344 2.98594 2.98927 2.99045 3.00221 3.00929 3.01733 3.11556 3.14596 3.14869 3.15853 3.15971 3.16503 3.17070 3.22479 3.50057 3.53345 3.53753 3.53987 3.54571 3.61304 3.70301 3.71123 3.71921 3.72524 3.73119 3.78210 3.78546 4.78530 4.79778 4.80729 4.81743 4.83528 4.91460 5.15847 5.19801 5.21856 5.23131 5.27203 5.47064 5.47616 5.47726 5.48043 5.60705 5.61007 5.89106 49.69202 49.69581 49.72501 49.73470 49.77442 49.77535 1-A. -0.0501 0.3587 -0.0218 0.3629 7.2020 -0.1108 -31.4175 -1.0701 0.6652 1.0746 15.3108 7.9979 -23.3088 -1.0701 0.6652 1.0746 1.2330 6.6976 0.4821 -2.1461 -8.6301 4.9129 2.4411 1.3513 -4.1871 -19.5462 -760.5105 -473.2716 -65.8147 -107.0488 -19.1712 63.1935 26.0940 10.9836 1.0327 87.0631 -129.1892 -79.2863 -22.6741 -7.1349 -2.8944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; 0.000000 1.197600 0.000000 0.988185 1.866439 0.000000 5.026990 4.051431 5.502329 0.000000 3.289412 4.082529 2.355124 7.518214 0.000000 5.003305 4.077711 5.475969 5.462616 6.886145 0.000000 2.669071 3.384335 3.189446 5.851901 5.028686 7.100767 0.000000 3.278863 4.055473 3.807603 6.673006 5.461704 7.511986 0.963657 0.000000 2.390791 1.194111 2.961121 3.277925 5.006298 3.288265 4.349997 5.028562 0.000000 2.959707 1.862351 3.570416 3.807442 5.477632 2.353926 4.945679 5.500443 0.988392 0.000000 3.346558 4.012609 3.723880 5.962227 5.425664 7.860289 0.963364 1.545821 4.922811 5.620118 0.000000 3.000846 1.871086 3.613813 2.345318 5.751151 3.785550 4.455427 5.190323 0.987924 1.628305 4.898834 0.000000 2.664619 3.396057 1.677175 6.629138 0.963393 6.545453 4.452144 5.020088 4.315030 4.909176 4.793090 4.974235 0.000000 3.358884 3.921531 2.396534 6.651234 1.547542 7.016979 5.043565 5.696213 4.704420 5.376252 5.243805 5.266885 0.963088 0.000000 4.347885 3.379949 4.946595 0.963657 7.105088 5.027643 5.078862 5.851520 2.667941 3.188319 5.274741 1.681443 6.240736 6.393252 0.000000 4.918889 4.007907 5.618789 1.545897 7.862104 5.428053 5.269940 5.957343 3.346825 3.724893 5.443589 2.384346 7.009598 7.218176 0.963358 0.000000 4.311575 3.390999 4.906862 5.019594 6.544624 0.963397 6.235664 6.622456 2.663546 1.675907 7.007073 3.155936 6.150905 6.686526 4.449986 4.794007 0.000000 4.699037 3.915794 5.371445 5.695383 7.012784 1.547667 6.384986 6.641055 3.357608 2.395040 7.212620 3.820549 6.683517 7.307473 5.040988 5.244236 0.963091 0.000000 0.987747 1.875084 1.627848 5.190095 3.785633 5.747385 1.682763 2.346225 3.001939 3.612551 2.384387 3.379948 3.156630 3.821672 4.454724 4.895116 4.969882 5.260026 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.141,-.2953,.353;.0022,-.2637,-.0025;-1.7729,-.7997,-.2151;2.4962,2.0362,-2.2172;-3.3594,-2.4506,-.7665;3.3526,-2.4551,.772;-2.1724,1.9726,1.3105;-2.4896,2.0401,2.218;1.142,-.2983,-.3568;1.7716,-.8028,.2142;-2.5959,2.6826,.8161;1.5505,.5427,-.6758;-2.8696,-1.6967,-1.1127;-3.0186,-1.679,-2.064;2.1781,1.9678,-1.3101;2.5974,2.6804,-.8156;2.8636,-1.6995,1.1154;3.0089,-1.681,2.0673;-1.5483,.5455,.6737; 1.3209334 0.7716487 0.6348183 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 -1.96997732e-02 1.41137538e-01 -8.59621926e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000964423 -0.001470640 -0.001470594 -0.000112024 -0.000106370 0.000040987 0.000519402 0.000438443 -0.000049148 0.000346691 0.000277910 0.003756488 -0.001035033 -0.001141763 -0.003803869 -0.003452071 0.000149037 0.001935808 -0.002606801 0.001642993 0.000400247 0.003162826 0.000868766 -0.002817097 -0.000938297 0.001725034 0.001296511 0.000441377 -0.000170318 0.000339780 0.001357016 -0.003080519 0.002292436 -0.000531999 -0.000267473 0.000024622 0.002067215 0.002051096 0.000681504 -0.002391032 -0.002257233 0.002483022 -0.002327322 -0.001771411 -0.001153144 0.003168657 0.002181425 -0.001561050 0.002054965 -0.002183880 0.000531624 -0.000184203 0.003005727 -0.002646845 -0.000503791 0.000109175 -0.000281283 0.003803869 0.001789286 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.208415262657 -459.208420742865 -0.000005480208 -459.208420770012 -0.000000027146 -459.208420801224 -0.000000031212 -459.208420802784 -0.000000001559 -459.208420802906 -0.000000000122 -459.208420802925 -0.000000000019 -459.208420803 7 4.577487999108e+02 -1.622672622931e+03 4.328754836641e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6761.800S Tue Jul 18 19:20:23 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.734231 0.529524 0.476932 0.308926 0.309119 0.308728 -0.595271 0.305742 -0.741260 0.477785 0.305584 0.474663 -0.600563 0.305077 -0.605785 0.307990 -0.600625 0.304966 0.462700 1.00000 -19.28484 -19.28412 -19.28246 -19.28224 -19.27994 -19.27967 -1.19787 -1.17743 -1.17018 -1.16966 -1.16609 -1.15642 -0.71874 -0.70913 -0.70621 -0.69163 -0.69139 -0.68979 -0.68949 -0.59332 -0.56474 -0.54567 -0.54485 -0.52576 -0.49201 -0.48589 -0.47479 -0.47269 -0.47163 -0.47134 -0.12389 -0.10811 -0.09929 -0.09779 -0.04155 -0.02948 -0.02651 -0.01998 -0.01980 -0.01124 -0.00768 -0.00376 -0.00203 0.03265 0.03598 0.03694 0.04629 0.05671 0.05957 0.06232 0.06406 0.08614 0.09378 0.10035 0.11214 0.12371 0.12757 0.13703 0.14883 0.15362 0.16126 0.17614 0.18364 0.19784 0.21627 0.22622 0.24950 0.35540 0.35743 0.36079 0.36511 0.36928 0.37478 0.37878 0.38166 0.44998 0.45626 0.46046 0.51665 0.52446 0.76049 0.76940 0.78786 0.80231 0.81800 0.81995 0.83212 0.83915 0.84258 0.86032 0.86509 0.86851 0.87598 0.88959 0.92392 0.92804 0.95331 0.96356 1.10380 1.11312 1.11361 1.11401 1.11581 1.12814 1.13547 1.15795 1.18342 1.19701 1.21895 1.22147 1.24984 1.26779 1.32251 1.32617 1.34137 1.36260 1.38695 1.39724 1.40973 1.43831 1.49072 1.51198 1.53609 1.53703 1.58424 1.60613 1.62917 1.83120 1.83197 1.83704 1.83846 1.85148 1.85191 1.88804 1.93786 1.93880 1.95480 1.95773 2.08167 2.17006 2.17363 2.22246 2.22913 2.23351 2.23585 2.26272 2.26474 2.41383 2.41454 2.43125 2.43864 2.50288 2.52375 2.63022 2.67145 2.68565 2.93018 2.93128 2.95267 2.95437 2.98757 2.98782 2.99183 2.99278 3.02025 3.05363 3.14291 3.14542 3.15803 3.16628 3.17339 3.17371 3.23773 3.53862 3.54367 3.54599 3.54669 3.58167 3.62230 3.70040 3.71024 3.71467 3.72536 3.73084 3.74742 3.77411 4.78134 4.78915 4.79769 4.80831 4.82887 4.88629 5.18314 5.19932 5.21042 5.23340 5.24808 5.47015 5.47297 5.47508 5.47847 5.60587 5.61140 5.89207 49.68827 49.70229 49.72545 49.73057 49.77117 49.77667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.777110 0.563743 0.498097 0.310117 0.311883 0.312058 -0.618847 0.309919 -0.775591 0.498354 0.311478 0.493690 -0.625519 0.313861 -0.619206 0.311711 -0.625518 0.313927 0.492951 1.00000 2.36487350e-03 2.79264732e-01 2.50811294e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0060 0.7098 0.0064 0.7099 8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343 14.8332 -1.4764 -13.3568 0.0055 2.0036 -0.0343 -0.3470 11.0262 0.0824 0.0777 -19.4779 -0.1337 0.0584 5.6351 0.0928 -57.8824 -759.2614 -361.7511 -151.2586 0.8905 49.9055 -0.3461 -0.2909 3.1502 -0.1040 72.8844 -62.9040 -75.1688 -0.1282 -8.0371 -0.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -459.2084208 1.993E-9 1.084E-5 -0.63131,7.0314,-6.40009,-4.0253072,0.6695228,7.1335175 C01 [X(H13O6)] 0.258958 0.0492764 0.0922673 0.000008983 0.000022491 -0.000009729 -0.000004155 -0.000018734 -0.000001731 0.000004089 0.000007347 0.000011361 0.000008536 0.000002991 0.000000349 0.000004628 0.000013266 -0.000004044 0.000005226 -0.000007799 0.000005534 -0.000013662 -0.000003582 -0.000011982 0.000017532 -0.000001345 0.000008770 0.000010109 0.000001630 -0.000005371 -0.000003077 -0.000001354 0.000006413 0.000005222 0.000004124 -0.000005935 -0.000001105 0.000011691 -0.000008015 -0.000019838 -0.000036486 -0.000006611 0.000010946 0.000014634 0.000007954 -0.000009586 -0.000011052 0.000018455 -0.000004365 0.000001664 -0.000010371 -0.000011108 0.000015056 -0.000010160 0.000006476 -0.000005005 0.000003318 -0.000014851 -0.000009537 0.000011795 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF93 gas EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; Optimization basicity/ CONF93 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF93/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 9 9 10 12 13 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 17 15 14 16 18 1.1976 0.9882 0.9877 1.1941 1.6772 0.9637 0.9634 0.9634 0.9637 0.9634 1.6828 0.9884 0.9879 1.6759 1.6814 0.9631 0.9634 0.9631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 12 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 12 16 16 10 18 18 116.9536 117.8725 110.9418 106.678 122.5391 126.4339 116.8336 117.7639 110.9561 123.9681 128.3158 106.8928 122.5718 106.6859 126.561 123.9671 106.9047 128.2841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 9 1 1 1 9 9 1 2 3 10 12 19 2 3 10 12 19 9 13 17 15 7 9 13 17 15 7 14 6 5 7 4 14 6 5 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.5957 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 179.9246 179.9401 179.513 179.9144 183.4967 176.6592 176.6342 183.9392 184.0306 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 2 2 10 10 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 -117.8244 87.6102 101.8358 -52.7296 -110.7967 112.3757 112.099 -24.7286 118.8266 -49.4375 -100.6442 91.0917 -117.8821 87.0826 102.0714 -52.9639 118.9124 -49.2095 -100.8509 91.0272 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. 0.00025 0.00029 0.00045 0.00048 0.00074 0.00097 0.00124 0.00137 0.00230 0.00271 0.00332 0.00621 0.01170 0.01211 0.01381 0.01473 0.01724 0.01767 0.01896 0.01928 0.01957 0.01967 0.02057 0.02078 0.02341 0.02372 0.02659 0.03282 0.03553 0.04025 0.05400 0.05884 0.08258 0.08637 0.10238 0.10248 0.10348 0.10354 0.26445 0.45177 0.45242 0.45452 0.45709 0.53376 0.53382 0.53480 0.53488 0.53869 0.53871 0.53973 0.53976 Angle between quadratic step and forces= 70.82 degrees. 1 2 3 0.00238377 0.00000377 0.00000000 0.00000276 0.00000122 0.00000122 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.26314 1.86740 1.86657 2.25654 3.16940 1.82105 1.82055 1.82056 1.82105 1.82049 3.17996 1.86779 1.86691 3.16701 3.17747 1.81997 1.82048 1.81998 2.04122 2.05726 1.93630 1.86188 2.13871 2.20669 2.03913 2.05537 1.93655 2.16365 2.23953 1.86563 2.13928 1.86202 2.20891 2.16363 1.86584 2.23898 3.11708 3.14028 3.14055 3.13309 3.14010 3.20262 3.08328 3.08285 3.21035 3.21194 -2.05642 1.52909 1.77737 -0.92030 -1.93377 1.96133 1.95650 -0.43160 2.07392 -0.86285 -1.75657 1.58985 -2.05743 1.51988 1.78148 -0.92439 2.07541 -0.85887 -1.76018 1.58872 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00331 0.00019 0.00013 0.00325 -0.00100 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00101 -0.00020 -0.00020 0.00138 0.00147 -0.00001 0.00000 -0.00002 -0.00107 -0.00064 0.00008 0.00003 0.00140 0.00068 0.00102 0.00125 -0.00017 -0.00004 -0.00041 0.00025 0.00082 -0.00011 -0.00154 -0.00003 0.00004 0.00014 -0.00014 0.00018 -0.00009 -0.00066 0.00075 0.00011 -0.00019 0.00024 -0.00013 -0.00033 0.00131 -0.00458 0.00366 -0.00223 0.00059 -0.00212 0.00269 -0.00002 -0.00009 0.00126 -0.00225 -0.00090 0.00230 0.00461 -0.00045 0.00186 -0.00160 -0.00269 0.00132 0.00023 -0.00331 0.00019 0.00013 0.00325 -0.00100 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00101 -0.00020 -0.00020 0.00138 0.00147 -0.00001 0.00000 -0.00002 -0.00107 -0.00064 0.00007 0.00003 0.00140 0.00067 0.00102 0.00125 -0.00018 -0.00004 -0.00041 0.00025 0.00082 -0.00011 -0.00154 -0.00003 0.00004 0.00014 -0.00014 0.00018 -0.00009 -0.00066 0.00075 0.00011 -0.00019 0.00024 -0.00013 -0.00034 0.00131 -0.00458 0.00366 -0.00223 0.00059 -0.00212 0.00269 -0.00002 -0.00009 0.00126 -0.00225 -0.00090 0.00230 0.00461 -0.00045 0.00186 -0.00160 -0.00269 0.00132 0.00023 2.25982 1.86758 1.86670 2.25979 3.16840 1.82104 1.82054 1.82054 1.82104 1.82049 3.17896 1.86759 1.86670 3.16839 3.17894 1.81996 1.82049 1.81996 2.04016 2.05662 1.93637 1.86191 2.14011 2.20736 2.04015 2.05661 1.93637 2.16361 2.23912 1.86588 2.14010 1.86192 2.20737 2.16360 1.86588 2.23912 3.11695 3.14045 3.14046 3.13244 3.14085 3.20273 3.08309 3.08309 3.21022 3.21160 -2.05512 1.52451 1.78103 -0.92254 -1.93317 1.95921 1.95918 -0.43162 2.07383 -0.86159 -1.75882 1.58895 -2.05513 1.52449 1.78103 -0.92253 2.07381 -0.86156 -1.75887 1.58895 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000007 0.006247 0.002383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.094694e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8509246493 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0110060961 0.000000 1.197600 0.000000 0.988185 1.866439 0.000000 5.026990 4.051431 5.502329 0.000000 3.289412 4.082529 2.355124 7.518214 0.000000 5.003305 4.077711 5.475969 5.462616 6.886145 0.000000 2.669071 3.384335 3.189446 5.851901 5.028686 7.100767 0.000000 3.278863 4.055473 3.807603 6.673006 5.461704 7.511986 0.963657 0.000000 2.390791 1.194111 2.961121 3.277925 5.006298 3.288265 4.349997 5.028562 0.000000 2.959707 1.862351 3.570416 3.807442 5.477632 2.353926 4.945679 5.500443 0.988392 0.000000 3.346558 4.012609 3.723880 5.962227 5.425664 7.860289 0.963364 1.545821 4.922811 5.620118 0.000000 3.000846 1.871086 3.613813 2.345318 5.751151 3.785550 4.455427 5.190323 0.987924 1.628305 4.898834 0.000000 2.664619 3.396057 1.677175 6.629138 0.963393 6.545453 4.452144 5.020088 4.315030 4.909176 4.793090 4.974235 0.000000 3.358884 3.921531 2.396534 6.651234 1.547542 7.016979 5.043565 5.696213 4.704420 5.376252 5.243805 5.266885 0.963088 0.000000 4.347885 3.379949 4.946595 0.963657 7.105088 5.027643 5.078862 5.851520 2.667941 3.188319 5.274741 1.681443 6.240736 6.393252 0.000000 4.918889 4.007907 5.618789 1.545897 7.862104 5.428053 5.269940 5.957343 3.346825 3.724893 5.443589 2.384346 7.009598 7.218176 0.963358 0.000000 4.311575 3.390999 4.906862 5.019594 6.544624 0.963397 6.235664 6.622456 2.663546 1.675907 7.007073 3.155936 6.150905 6.686526 4.449986 4.794007 0.000000 4.699037 3.915794 5.371445 5.695383 7.012784 1.547667 6.384986 6.641055 3.357608 2.395040 7.212620 3.820549 6.683517 7.307473 5.040988 5.244236 0.963091 0.000000 0.987747 1.875084 1.627848 5.190095 3.785633 5.747385 1.682763 2.346225 3.001939 3.612551 2.384387 3.379948 3.156630 3.821672 4.454724 4.895116 4.969882 5.260026 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.141,-.2953,.353;.0022,-.2637,-.0025;-1.7729,-.7997,-.2151;2.4962,2.0362,-2.2172;-3.3594,-2.4506,-.7665;3.3526,-2.4551,.772;-2.1724,1.9726,1.3105;-2.4896,2.0401,2.218;1.142,-.2983,-.3568;1.7716,-.8028,.2142;-2.5959,2.6826,.8161;1.5505,.5427,-.6758;-2.8696,-1.6967,-1.1127;-3.0186,-1.679,-2.064;2.1781,1.9678,-1.3101;2.5974,2.6804,-.8156;2.8636,-1.6995,1.1154;3.0089,-1.681,2.0673;-1.5483,.5455,.6737; 1.3209334 0.7716487 0.6348183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420802926 -459.208420803 1 4.577488053156e+02 -1.622672624625e+03 4.328754799534e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805377. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.10D+01 1.43D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.70D-01 2.05D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.77D-03 9.55D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.35D-05 6.43D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.75D-08 1.87D-05. 24 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.88D-11 5.22D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.30D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 312 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.277 0.003 49.163 0.158 -0.004 45.278 54.071 0.000 54.835 -0.162 -0.001 55.050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1971.300S Tue Jul 18 19:24:44 2023 -19.28484 -19.28412 -19.28246 -19.28224 -19.27994 -19.27967 -1.19787 -1.17743 -1.17018 -1.16966 -1.16609 -1.15642 -0.71874 -0.70913 -0.70621 -0.69163 -0.69139 -0.68979 -0.68949 -0.59332 -0.56474 -0.54567 -0.54485 -0.52576 -0.49201 -0.48589 -0.47479 -0.47269 -0.47163 -0.47134 -0.12389 -0.10811 -0.09929 -0.09779 -0.04155 -0.02948 -0.02651 -0.01998 -0.01980 -0.01124 -0.00768 -0.00376 -0.00203 0.03265 0.03598 0.03694 0.04629 0.05671 0.05957 0.06232 0.06406 0.08614 0.09378 0.10035 0.11214 0.12371 0.12757 0.13703 0.14883 0.15362 0.16126 0.17614 0.18364 0.19784 0.21627 0.22622 0.24950 0.35540 0.35743 0.36079 0.36511 0.36928 0.37478 0.37878 0.38166 0.44998 0.45626 0.46046 0.51665 0.52446 0.76049 0.76940 0.78786 0.80231 0.81800 0.81995 0.83212 0.83915 0.84258 0.86032 0.86509 0.86851 0.87598 0.88959 0.92392 0.92804 0.95331 0.96356 1.10380 1.11312 1.11361 1.11401 1.11581 1.12814 1.13547 1.15795 1.18342 1.19701 1.21895 1.22147 1.24984 1.26779 1.32251 1.32617 1.34137 1.36260 1.38695 1.39724 1.40973 1.43831 1.49072 1.51198 1.53609 1.53703 1.58424 1.60613 1.62917 1.83120 1.83197 1.83704 1.83846 1.85148 1.85191 1.88804 1.93786 1.93880 1.95480 1.95773 2.08167 2.17006 2.17363 2.22246 2.22913 2.23351 2.23585 2.26272 2.26474 2.41383 2.41454 2.43125 2.43864 2.50288 2.52375 2.63022 2.67145 2.68565 2.93018 2.93128 2.95267 2.95437 2.98757 2.98782 2.99183 2.99278 3.02025 3.05363 3.14291 3.14542 3.15803 3.16628 3.17339 3.17371 3.23773 3.53862 3.54367 3.54599 3.54669 3.58167 3.62230 3.70040 3.71024 3.71467 3.72536 3.73084 3.74742 3.77411 4.78134 4.78915 4.79769 4.80831 4.82887 4.88629 5.18314 5.19932 5.21042 5.23340 5.24808 5.47015 5.47297 5.47508 5.47847 5.60587 5.61140 5.89207 49.68827 49.70229 49.72545 49.73057 49.77117 49.77667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.777110 0.563743 0.498097 0.310117 0.311883 0.312058 -0.618847 0.309919 -0.775590 0.498354 0.311478 0.493690 -0.625519 0.313861 -0.619206 0.311711 -0.625518 0.313927 0.492951 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.213939 0.002550 0.780196 0.000225 0.002623 0.000467 1.00000 2.36487595e-03 2.79264707e-01 2.50815211e-03 5.12765748e+01 2.92631887e-03 4.91632157e+01 1.57830392e-01 -4.11101845e-03 4.52781831e+01 -1.2036 -0.0005 0.0009 0.0010 0.9724 2.8845 12.8491 30.8407 34.2101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8467 30.8404 34.2099 43.9631 58.7922 75.3340 79.9853 91.2284 100.9224 106.6370 127.1354 149.7453 186.9355 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF93 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8509246493 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0110060961 0.000000 1.197600 0.000000 0.988185 1.866439 0.000000 5.026990 4.051431 5.502329 0.000000 3.289412 4.082529 2.355124 7.518214 0.000000 5.003305 4.077711 5.475969 5.462616 6.886145 0.000000 2.669071 3.384335 3.189446 5.851901 5.028686 7.100767 0.000000 3.278863 4.055473 3.807603 6.673006 5.461704 7.511986 0.963657 0.000000 2.390791 1.194111 2.961121 3.277925 5.006298 3.288265 4.349997 5.028562 0.000000 2.959707 1.862351 3.570416 3.807442 5.477632 2.353926 4.945679 5.500443 0.988392 0.000000 3.346558 4.012609 3.723880 5.962227 5.425664 7.860289 0.963364 1.545821 4.922811 5.620118 0.000000 3.000846 1.871086 3.613813 2.345318 5.751151 3.785550 4.455427 5.190323 0.987924 1.628305 4.898834 0.000000 2.664619 3.396057 1.677175 6.629138 0.963393 6.545453 4.452144 5.020088 4.315030 4.909176 4.793090 4.974235 0.000000 3.358884 3.921531 2.396534 6.651234 1.547542 7.016979 5.043565 5.696213 4.704420 5.376252 5.243805 5.266885 0.963088 0.000000 4.347885 3.379949 4.946595 0.963657 7.105088 5.027643 5.078862 5.851520 2.667941 3.188319 5.274741 1.681443 6.240736 6.393252 0.000000 4.918889 4.007907 5.618789 1.545897 7.862104 5.428053 5.269940 5.957343 3.346825 3.724893 5.443589 2.384346 7.009598 7.218176 0.963358 0.000000 4.311575 3.390999 4.906862 5.019594 6.544624 0.963397 6.235664 6.622456 2.663546 1.675907 7.007073 3.155936 6.150905 6.686526 4.449986 4.794007 0.000000 4.699037 3.915794 5.371445 5.695383 7.012784 1.547667 6.384986 6.641055 3.357608 2.395040 7.212620 3.820549 6.683517 7.307473 5.040988 5.244236 0.963091 0.000000 0.987747 1.875084 1.627848 5.190095 3.785633 5.747385 1.682763 2.346225 3.001939 3.612551 2.384387 3.379948 3.156630 3.821672 4.454724 4.895116 4.969882 5.260026 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.141,-.2953,.353;.0022,-.2637,-.0025;-1.7729,-.7997,-.2151;2.4962,2.0362,-2.2172;-3.3594,-2.4506,-.7665;3.3526,-2.4551,.772;-2.1724,1.9726,1.3105;-2.4896,2.0401,2.218;1.142,-.2983,-.3568;1.7716,-.8028,.2142;-2.5959,2.6826,.8161;1.5505,.5427,-.6758;-2.8696,-1.6967,-1.1127;-3.0186,-1.679,-2.064;2.1781,1.9678,-1.3101;2.5974,2.6804,-.8156;2.8636,-1.6995,1.1154;3.0089,-1.681,2.0673;-1.5483,.5455,.6737; 1.3209334 0.7716487 0.6348183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420802925 -459.208420803 1 4.577487968569e+02 -1.622672622178e+03 4.328754859648e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT35.600S Tue Jul 18 19:24:49 2023 -19.28484 -19.28412 -19.28246 -19.28224 -19.27994 -19.27967 -1.19787 -1.17743 -1.17018 -1.16966 -1.16609 -1.15642 -0.71874 -0.70913 -0.70621 -0.69163 -0.69139 -0.68979 -0.68949 -0.59332 -0.56474 -0.54567 -0.54485 -0.52576 -0.49201 -0.48589 -0.47479 -0.47269 -0.47163 -0.47134 -0.12389 -0.10811 -0.09929 -0.09779 -0.04155 -0.02948 -0.02651 -0.01998 -0.01980 -0.01124 -0.00768 -0.00376 -0.00203 0.03265 0.03598 0.03694 0.04629 0.05671 0.05957 0.06232 0.06406 0.08614 0.09378 0.10035 0.11214 0.12371 0.12757 0.13703 0.14883 0.15362 0.16126 0.17614 0.18364 0.19784 0.21627 0.22622 0.24950 0.35540 0.35743 0.36079 0.36511 0.36928 0.37478 0.37878 0.38166 0.44998 0.45626 0.46046 0.51665 0.52446 0.76049 0.76940 0.78786 0.80231 0.81800 0.81995 0.83212 0.83915 0.84258 0.86032 0.86509 0.86851 0.87598 0.88959 0.92392 0.92804 0.95331 0.96356 1.10380 1.11312 1.11361 1.11401 1.11581 1.12814 1.13547 1.15795 1.18342 1.19701 1.21895 1.22147 1.24984 1.26779 1.32251 1.32617 1.34137 1.36260 1.38695 1.39724 1.40973 1.43831 1.49072 1.51198 1.53609 1.53703 1.58424 1.60613 1.62917 1.83120 1.83197 1.83704 1.83846 1.85148 1.85191 1.88804 1.93786 1.93880 1.95480 1.95773 2.08167 2.17006 2.17363 2.22246 2.22913 2.23351 2.23585 2.26272 2.26474 2.41383 2.41454 2.43125 2.43864 2.50288 2.52375 2.63022 2.67145 2.68565 2.93018 2.93128 2.95267 2.95437 2.98757 2.98782 2.99183 2.99278 3.02025 3.05363 3.14291 3.14542 3.15803 3.16628 3.17339 3.17371 3.23773 3.53862 3.54367 3.54599 3.54669 3.58167 3.62230 3.70040 3.71024 3.71467 3.72536 3.73084 3.74742 3.77411 4.78134 4.78915 4.79769 4.80831 4.82887 4.88629 5.18314 5.19932 5.21042 5.23340 5.24808 5.47015 5.47297 5.47508 5.47847 5.60587 5.61140 5.89207 49.68827 49.70229 49.72545 49.73057 49.77117 49.77667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.777110 0.563743 0.498097 0.310117 0.311883 0.312058 -0.618847 0.309919 -0.775591 0.498354 0.311478 0.493690 -0.625519 0.313861 -0.619206 0.311711 -0.625518 0.313927 0.492951 1.00000 0.0060 0.7098 0.0064 0.7099 8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343 14.8332 -1.4764 -13.3568 0.0055 2.0036 -0.0343 -0.3470 11.0262 0.0824 0.0777 -19.4779 -0.1337 0.0584 5.6351 0.0928 -57.8824 -759.2615 -361.7511 -151.2586 0.8905 49.9055 -0.3461 -0.2909 3.1502 -0.1040 72.8844 -62.9040 -75.1688 -0.1282 -8.0371 -0.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF93 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084208 RMSD=2.872e-09 Dipole=0.258958,0.0492765,0.0922672 Quadrupole=-0.6313112,7.0314006,-6.4000893,-4.0253059,0.6695231,7.1335177 PG=C01 [X(H13O6)] 0 0.136739207 -0.853246206 -0.8741941765 0 -0.2565544149 -0.0373032264 -0.0907385187 0 -0.265490534 -1.7543719547 -0.8223051542 0 0.6393716843 1.414361282 3.5840509032 0 -1.4401406244 -3.6569420326 -1.5619231614 0 -3.1298851007 2.8560770647 -0.0975693059 0 2.7621492592 -0.9029359484 -1.3524152597 0 3.1196280853 -0.7255627782 -2.2295592339 0 -0.710105955 0.7653735063 0.6681432895 0 -1.2425965353 1.4995950842 0.2753435425 0 3.4401158852 -1.3891015427 -0.8706744756 0 -0.1229569435 1.1008543903 1.388353611 0 -0.9642868191 -3.2790151403 -0.8143540228 0 -1.1117813734 -3.86434808 -0.0639078996 0 0.871001093 1.5684083608 2.6614176656 0 1.5143003853 2.2854614055 2.6537384924 0 -2.2059251559 2.7263707609 -0.3375867765 0 -2.0236510353 3.3147447722 -1.0779487136 0 1.1100508389 -0.9096773883 -1.0327005445 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF93 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8509246493 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0110060961 0.000000 1.197600 0.000000 0.988185 1.866439 0.000000 5.026990 4.051431 5.502329 0.000000 3.289412 4.082529 2.355124 7.518214 0.000000 5.003305 4.077711 5.475969 5.462616 6.886145 0.000000 2.669071 3.384335 3.189446 5.851901 5.028686 7.100767 0.000000 3.278863 4.055473 3.807603 6.673006 5.461704 7.511986 0.963657 0.000000 2.390791 1.194111 2.961121 3.277925 5.006298 3.288265 4.349997 5.028562 0.000000 2.959707 1.862351 3.570416 3.807442 5.477632 2.353926 4.945679 5.500443 0.988392 0.000000 3.346558 4.012609 3.723880 5.962227 5.425664 7.860289 0.963364 1.545821 4.922811 5.620118 0.000000 3.000846 1.871086 3.613813 2.345318 5.751151 3.785550 4.455427 5.190323 0.987924 1.628305 4.898834 0.000000 2.664619 3.396057 1.677175 6.629138 0.963393 6.545453 4.452144 5.020088 4.315030 4.909176 4.793090 4.974235 0.000000 3.358884 3.921531 2.396534 6.651234 1.547542 7.016979 5.043565 5.696213 4.704420 5.376252 5.243805 5.266885 0.963088 0.000000 4.347885 3.379949 4.946595 0.963657 7.105088 5.027643 5.078862 5.851520 2.667941 3.188319 5.274741 1.681443 6.240736 6.393252 0.000000 4.918889 4.007907 5.618789 1.545897 7.862104 5.428053 5.269940 5.957343 3.346825 3.724893 5.443589 2.384346 7.009598 7.218176 0.963358 0.000000 4.311575 3.390999 4.906862 5.019594 6.544624 0.963397 6.235664 6.622456 2.663546 1.675907 7.007073 3.155936 6.150905 6.686526 4.449986 4.794007 0.000000 4.699037 3.915794 5.371445 5.695383 7.012784 1.547667 6.384986 6.641055 3.357608 2.395040 7.212620 3.820549 6.683517 7.307473 5.040988 5.244236 0.963091 0.000000 0.987747 1.875084 1.627848 5.190095 3.785633 5.747385 1.682763 2.346225 3.001939 3.612551 2.384387 3.379948 3.156630 3.821672 4.454724 4.895116 4.969882 5.260026 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.141,-.2953,.353;.0022,-.2637,-.0025;-1.7729,-.7997,-.2151;2.4962,2.0362,-2.2172;-3.3594,-2.4506,-.7665;3.3526,-2.4551,.772;-2.1724,1.9726,1.3105;-2.4896,2.0401,2.218;1.142,-.2983,-.3568;1.7716,-.8028,.2142;-2.5959,2.6826,.8161;1.5505,.5427,-.6758;-2.8696,-1.6967,-1.1127;-3.0186,-1.679,-2.064;2.1781,1.9678,-1.3101;2.5974,2.6804,-.8156;2.8636,-1.6995,1.1154;3.0089,-1.681,2.0673;-1.5483,.5455,.6737; 1.3209334 0.7716487 0.6348183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420802925 -459.208420803 1 4.577487968569e+02 -1.622672622178e+03 4.328754859648e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT230.800S Tue Jul 18 19:25:22 2023 -19.28484 -19.28412 -19.28246 -19.28224 -19.27994 -19.27967 -1.19787 -1.17743 -1.17018 -1.16966 -1.16609 -1.15642 -0.71874 -0.70913 -0.70621 -0.69163 -0.69139 -0.68979 -0.68949 -0.59332 -0.56474 -0.54567 -0.54485 -0.52576 -0.49201 -0.48589 -0.47479 -0.47269 -0.47163 -0.47134 -0.12389 -0.10811 -0.09929 -0.09779 -0.04155 -0.02948 -0.02651 -0.01998 -0.01980 -0.01124 -0.00768 -0.00376 -0.00203 0.03265 0.03598 0.03694 0.04629 0.05671 0.05957 0.06232 0.06406 0.08614 0.09378 0.10035 0.11214 0.12371 0.12757 0.13703 0.14883 0.15362 0.16126 0.17614 0.18364 0.19784 0.21627 0.22622 0.24950 0.35540 0.35743 0.36079 0.36511 0.36928 0.37478 0.37878 0.38166 0.44998 0.45626 0.46046 0.51665 0.52446 0.76049 0.76940 0.78786 0.80231 0.81800 0.81995 0.83212 0.83915 0.84258 0.86032 0.86509 0.86851 0.87598 0.88959 0.92392 0.92804 0.95331 0.96356 1.10380 1.11312 1.11361 1.11401 1.11581 1.12814 1.13547 1.15795 1.18342 1.19701 1.21895 1.22147 1.24984 1.26779 1.32251 1.32617 1.34137 1.36260 1.38695 1.39724 1.40973 1.43831 1.49072 1.51198 1.53609 1.53703 1.58424 1.60613 1.62917 1.83120 1.83197 1.83704 1.83846 1.85148 1.85191 1.88804 1.93786 1.93880 1.95480 1.95773 2.08167 2.17006 2.17363 2.22246 2.22913 2.23351 2.23585 2.26272 2.26474 2.41383 2.41454 2.43125 2.43864 2.50288 2.52375 2.63022 2.67145 2.68565 2.93018 2.93128 2.95267 2.95437 2.98757 2.98782 2.99183 2.99278 3.02025 3.05363 3.14291 3.14542 3.15803 3.16628 3.17339 3.17371 3.23773 3.53862 3.54367 3.54599 3.54669 3.58167 3.62230 3.70040 3.71024 3.71467 3.72536 3.73084 3.74742 3.77411 4.78134 4.78915 4.79769 4.80831 4.82887 4.88629 5.18314 5.19932 5.21042 5.23340 5.24808 5.47015 5.47297 5.47508 5.47847 5.60587 5.61140 5.89207 49.68827 49.70229 49.72545 49.73057 49.77117 49.77667 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.777110 0.563743 0.498097 0.310117 0.311883 0.312058 -0.618847 0.309919 -0.775591 0.498354 0.311478 0.493690 -0.625519 0.313861 -0.619206 0.311711 -0.625518 0.313927 0.492951 1.00000 0.0060 0.7098 0.0064 0.7099 8.9498 -7.3598 -19.2402 0.0055 2.0036 -0.0343 14.8332 -1.4764 -13.3568 0.0055 2.0036 -0.0343 -0.3470 11.0262 0.0824 0.0777 -19.4779 -0.1337 0.0584 5.6351 0.0928 -57.8824 -759.2615 -361.7511 -151.2586 0.8905 49.9055 -0.3461 -0.2909 3.1502 -0.1040 72.8844 -62.9040 -75.1688 -0.1282 -8.0371 -0.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF93 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084208 RMSD=2.872e-09 Dipole=0.258958,0.0492765,0.0922672 Quadrupole=-0.6313112,7.0314006,-6.4000893,-4.0253059,0.6695231,7.1335177 PG=C01 [X(H13O6)] 0 0.136739207 -0.853246206 -0.8741941765 0 -0.2565544149 -0.0373032264 -0.0907385187 0 -0.265490534 -1.7543719547 -0.8223051542 0 0.6393716843 1.414361282 3.5840509032 0 -1.4401406244 -3.6569420326 -1.5619231614 0 -3.1298851007 2.8560770647 -0.0975693059 0 2.7621492592 -0.9029359484 -1.3524152597 0 3.1196280853 -0.7255627782 -2.2295592339 0 -0.710105955 0.7653735063 0.6681432895 0 -1.2425965353 1.4995950842 0.2753435425 0 3.4401158852 -1.3891015427 -0.8706744756 0 -0.1229569435 1.1008543903 1.388353611 0 -0.9642868191 -3.2790151403 -0.8143540228 0 -1.1117813734 -3.86434808 -0.0639078996 0 0.871001093 1.5684083608 2.6614176656 0 1.5143003853 2.2854614055 2.6537384924 0 -2.2059251559 2.7263707609 -0.3375867765 0 -2.0236510353 3.3147447722 -1.0779487136 0 1.1100508389 -0.9096773883 -1.0327005445 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.1367,-.8532,-.8742;-.2566,-.0373,-.0907;-.2655,-1.7544,-.8223;.6394,1.4144,3.5841;-1.4401,-3.6569,-1.5619;-3.1299,2.8561,-.0976;2.7621,-.9029,-1.3524;3.1196,-.7256,-2.2296;-.7101,.7654,.6681;-1.2426,1.4996,.2753;3.4401,-1.3891,-.8707;-.123,1.1009,1.3884;-.9643,-3.279,-.8144;-1.1118,-3.8643,-.0639;.871,1.5684,2.6614;1.5143,2.2855,2.6537;-2.2059,2.7264,-.3376;-2.0237,3.3147,-1.0779;1.1101,-.9097,-1.0327; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF93 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 272.8509246493 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0110060961 0.000000 1.197600 0.000000 0.988185 1.866439 0.000000 5.026990 4.051431 5.502329 0.000000 3.289412 4.082529 2.355124 7.518214 0.000000 5.003305 4.077711 5.475969 5.462616 6.886145 0.000000 2.669071 3.384335 3.189446 5.851901 5.028686 7.100767 0.000000 3.278863 4.055473 3.807603 6.673006 5.461704 7.511986 0.963657 0.000000 2.390791 1.194111 2.961121 3.277925 5.006298 3.288265 4.349997 5.028562 0.000000 2.959707 1.862351 3.570416 3.807442 5.477632 2.353926 4.945679 5.500443 0.988392 0.000000 3.346558 4.012609 3.723880 5.962227 5.425664 7.860289 0.963364 1.545821 4.922811 5.620118 0.000000 3.000846 1.871086 3.613813 2.345318 5.751151 3.785550 4.455427 5.190323 0.987924 1.628305 4.898834 0.000000 2.664619 3.396057 1.677175 6.629138 0.963393 6.545453 4.452144 5.020088 4.315030 4.909176 4.793090 4.974235 0.000000 3.358884 3.921531 2.396534 6.651234 1.547542 7.016979 5.043565 5.696213 4.704420 5.376252 5.243805 5.266885 0.963088 0.000000 4.347885 3.379949 4.946595 0.963657 7.105088 5.027643 5.078862 5.851520 2.667941 3.188319 5.274741 1.681443 6.240736 6.393252 0.000000 4.918889 4.007907 5.618789 1.545897 7.862104 5.428053 5.269940 5.957343 3.346825 3.724893 5.443589 2.384346 7.009598 7.218176 0.963358 0.000000 4.311575 3.390999 4.906862 5.019594 6.544624 0.963397 6.235664 6.622456 2.663546 1.675907 7.007073 3.155936 6.150905 6.686526 4.449986 4.794007 0.000000 4.699037 3.915794 5.371445 5.695383 7.012784 1.547667 6.384986 6.641055 3.357608 2.395040 7.212620 3.820549 6.683517 7.307473 5.040988 5.244236 0.963091 0.000000 0.987747 1.875084 1.627848 5.190095 3.785633 5.747385 1.682763 2.346225 3.001939 3.612551 2.384387 3.379948 3.156630 3.821672 4.454724 4.895116 4.969882 5.260026 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.141,-.2953,.353;.0022,-.2637,-.0025;-1.7729,-.7997,-.2151;2.4962,2.0362,-2.2172;-3.3594,-2.4506,-.7665;3.3526,-2.4551,.772;-2.1724,1.9726,1.3105;-2.4896,2.0401,2.218;1.142,-.2983,-.3568;1.7716,-.8028,.2142;-2.5959,2.6826,.8161;1.5505,.5427,-.6758;-2.8696,-1.6967,-1.1127;-3.0186,-1.679,-2.064;2.1781,1.9678,-1.3101;2.5974,2.6804,-.8156;2.8636,-1.6995,1.1154;3.0089,-1.681,2.0673;-1.5483,.5455,.6737; 1.3209334 0.7716487 0.6348183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 351 RedAO= T EigKep= 5.16D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.213963992785 -459.220270800875 -0.006306808091 -459.226635526582 -0.006364725706 -459.226663203233 -0.000027676651 -459.226672204518 -0.000009001285 -459.226672279943 -0.000000075425 -459.226672321803 -0.000000041861 -459.226672321939 -0.000000000136 -459.226672322 8 4.577062319943e+02 -1.622641974408e+03 4.328691515383e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT581.700S Tue Jul 18 19:26:35 2023 -19.28621 -19.28549 -19.28257 -19.28235 -19.28004 -19.27976 -1.19855 -1.17728 -1.16937 -1.16886 -1.16534 -1.15636 -0.71922 -0.70960 -0.70664 -0.69069 -0.69045 -0.68885 -0.68854 -0.59405 -0.56519 -0.54614 -0.54533 -0.52691 -0.49453 -0.48795 -0.47602 -0.47390 -0.47290 -0.47260 -0.12524 -0.10888 -0.09986 -0.09832 -0.04252 -0.03195 -0.02867 -0.02146 -0.02130 -0.01191 -0.00893 -0.00459 -0.00302 0.03139 0.03367 0.03437 0.04500 0.05529 0.05737 0.06133 0.06219 0.08346 0.09036 0.09901 0.10829 0.12008 0.12017 0.13303 0.14278 0.14832 0.15681 0.17022 0.17906 0.19031 0.21304 0.21847 0.24091 0.33846 0.34195 0.34725 0.35099 0.35580 0.35792 0.36363 0.36432 0.41239 0.42716 0.43511 0.46884 0.47074 0.48422 0.48952 0.49338 0.49563 0.50208 0.51271 0.52187 0.52654 0.56708 0.57967 0.59705 0.60074 0.61474 0.61803 0.62459 0.63171 0.66626 0.66897 0.68497 0.70290 0.72931 0.73088 0.74946 0.75973 0.77468 0.80190 0.81592 0.83175 0.83396 0.83543 0.85904 0.86413 0.87248 0.87536 0.88647 0.89674 0.90030 0.90412 0.90922 0.92830 0.95264 0.96966 0.98015 0.99110 1.00181 1.00786 1.01667 1.02191 1.02977 1.03147 1.03568 1.05128 1.05348 1.06425 1.07243 1.09189 1.12765 1.13926 1.17391 1.19813 1.21435 1.22302 1.24080 1.24905 1.26198 1.29569 1.30310 1.32120 1.32922 1.35615 1.36725 1.38028 1.38416 1.40277 1.40510 1.44655 1.46040 1.46828 1.49592 1.49763 1.52080 1.55022 1.60431 1.62096 1.64509 1.80668 1.82080 1.89822 2.02991 2.07066 2.08784 2.10745 2.11691 2.54569 2.55234 2.56356 2.56376 2.59184 2.59833 2.61049 2.61783 2.69431 2.69520 2.78450 2.80702 2.87486 2.90608 2.91484 2.91717 2.92821 3.02076 3.03469 3.05145 3.07259 3.09600 3.10801 3.11779 3.12502 3.14614 3.15955 3.17930 3.17953 3.18771 3.19018 3.19178 3.20129 3.20767 3.23456 3.24010 3.28063 3.28777 3.33062 3.36952 3.38775 3.41432 3.42984 3.53781 3.54581 3.54806 3.55491 3.71413 3.73078 3.79752 3.80321 3.81366 3.81844 3.86295 3.86405 3.86744 3.87091 3.90210 3.93198 3.93551 3.94368 4.06649 4.07699 4.08085 4.08901 4.13566 4.18990 4.19121 4.22661 4.34550 4.43273 4.43528 4.44052 4.44217 4.62592 4.63313 4.64026 4.64436 4.66649 4.70355 4.77397 4.77869 4.85377 4.85645 4.87754 4.89771 4.92621 4.97881 4.99035 4.99928 5.03661 5.05640 5.07597 5.08289 5.08485 5.08852 5.08882 5.09320 5.09456 5.13562 5.15059 5.17595 5.28175 5.29376 5.29396 5.30567 5.31286 5.31971 5.32119 5.33925 5.35699 5.40730 5.42335 5.43736 5.43790 5.43840 5.43882 5.44257 5.45523 5.51516 5.57165 5.58017 5.62557 5.62748 5.63354 5.64852 5.64983 5.71181 5.74222 6.57386 6.73969 6.74930 6.77538 6.81584 6.86484 6.86502 6.87337 6.87438 6.88080 6.89367 6.96102 6.99748 14.18301 14.18603 14.19062 14.19120 14.19627 14.20516 14.20781 14.21034 14.21571 14.23544 14.23668 14.27088 14.29868 14.33262 14.33648 14.35035 14.35179 14.44630 14.51368 14.51673 14.52908 14.52950 14.55893 14.67552 14.83486 14.84888 14.93958 14.94052 14.94773 14.94922 49.79921 49.82640 49.83802 49.84140 49.85966 49.94400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.762873 0.625775 0.465169 0.254162 0.252016 0.252079 -0.504149 0.254208 -0.762370 0.466131 0.254771 0.473060 -0.498959 0.253360 -0.503941 0.254769 -0.498877 0.253351 0.472318 1.00000 0.0074 0.6842 0.0059 0.6842 8.0377 -7.8988 -19.3888 0.0047 1.8872 -0.0331 14.4543 -1.4821 -12.9722 0.0047 1.8872 -0.0331 -0.3213 10.9248 0.0795 0.0798 -19.4108 -0.1321 0.0595 5.6676 0.0908 -55.9041 -770.0452 -367.5642 -152.0959 0.8542 48.6556 -0.3445 -0.2838 2.6303 -0.0980 63.4320 -67.0526 -77.7190 -0.1369 -8.1555 -0.0631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF93 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2266723 RMSD=7.252e-09 Dipole=0.2493826,0.0480084,0.089269 Quadrupole=-0.6346626,6.8180841,-6.1834215,-3.9262886,0.6192629,6.9617714 PG=C01 [X(H13O6)] 0 0.136739207 -0.853246206 -0.8741941765 0 -0.2565544149 -0.0373032264 -0.0907385187 0 -0.265490534 -1.7543719547 -0.8223051542 0 0.6393716843 1.414361282 3.5840509032 0 -1.4401406244 -3.6569420326 -1.5619231614 0 -3.1298851007 2.8560770647 -0.0975693059 0 2.7621492592 -0.9029359484 -1.3524152597 0 3.1196280853 -0.7255627782 -2.2295592339 0 -0.710105955 0.7653735063 0.6681432895 0 -1.2425965353 1.4995950842 0.2753435425 0 3.4401158852 -1.3891015427 -0.8706744756 0 -0.1229569435 1.1008543903 1.388353611 0 -0.9642868191 -3.2790151403 -0.8143540228 0 -1.1117813734 -3.86434808 -0.0639078996 0 0.871001093 1.5684083608 2.6614176656 0 1.5143003853 2.2854614055 2.6537384924 0 -2.2059251559 2.7263707609 -0.3375867765 0 -2.0236510353 3.3147447722 -1.0779487136 0 1.1100508389 -0.9096773883 -1.0327005445