Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF50 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:.6048,.4369,-.9622;.5093,1.5646,.5204;1.1659,.9593,-1.5375;-.9866,.6644,-.9052;.5995,-1.0001,-1.982;1.2581,-.4895,.1309;-1.2389,-.5794,1.842;-1.6272,-.2702,1.0068;.3393,1.9907,1.3855;-.2121,1.3299,1.8228;-.3779,-.9382,1.5736;1.7853,-.3352,1.5624;.7517,-1.8523,-2.4517;1.0038,-2.4338,-1.7333;-1.9356,.8387,-.6282;-1.8456,1.6437,-.1126;1.5346,-1.0231,.9418; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187243/Gau-30541.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187243/" 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/ CONF50 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 17 17 14 16 1.8652 0.9585 1.6086 1.762 1.5748 0.9792 1.0039 0.9849 1.0093 0.9716 0.9706 1.9995 0.9654 2.016 0.9598 0.9581 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 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 8 7 2 7 5 4 4 8 6 6 11 1 1 1 1 1 1 1 1 1 1 7 8 9 11 13 15 15 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 15 10 17 14 8 16 16 11 12 12 100.2288 80.5414 162.3518 79.9322 121.5541 95.6711 119.6322 97.6368 117.9712 85.5955 103.5613 160.2409 101.6287 160.7037 102.0149 89.0541 101.8319 90.653 88.2586 102.248 90.8514 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 A24 A25 A26 A27 A28 A29 1 1 1 1 1 1 1 1 2 4 5 6 2 4 5 6 9 15 13 17 9 15 13 17 7 7 17 7 7 7 17 7 -1 -1 -1 -1 -2 -2 -2 -2 166.9676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.2918 170.5288 169.7687 179.5982 171.9119 186.6675 183.4674 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 6 2 3 4 6 2 2 3 3 5 5 6 6 2 2 3 3 4 4 5 5 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 8 8 11 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 11 15 15 17 17 10 10 10 10 14 14 14 14 8 16 8 16 8 16 8 16 11 12 11 12 11 12 11 12 15 17 4 16 6 12 -179.0467 61.0453 -20.626 -61.2854 -15.1187 128.5204 -107.7845 9.3138 -69.3273 20.5147 -162.0668 -72.2248 92.8017 -177.3562 2.5469 92.3889 68.4987 -21.059 162.3372 72.7794 -4.6333 -94.191 -102.149 168.2933 -71.3828 72.1945 57.765 -44.0584 -55.3847 46.844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 288.3000205921 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= 3.30D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 29 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00154 0.00322 0.00383 0.00494 0.00674 0.00853 0.01089 0.01452 0.01656 0.01816 0.02016 0.02425 0.02588 0.02777 0.03477 0.03820 0.04484 0.04698 0.05907 0.06398 0.06774 0.07489 0.08318 0.09156 0.10037 0.10299 0.10557 0.12720 0.14399 0.16581 0.17371 0.20207 0.21292 0.44729 0.46172 0.49582 0.51664 0.52235 0.53131 0.54520 0.55455 0.55705 0.55993 0.60056 -1.40174836e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.47110 1.81613 3.16862 3.52203 2.95773 1.86280 1.89002 1.85970 1.92675 1.84367 1.84311 3.74378 1.83349 3.67628 1.81600 1.82234 1.82136 1.84203 1.38416 2.71879 1.47174 2.16268 1.68775 2.12483 1.68116 1.99567 1.32214 1.80958 2.76440 1.77863 2.84212 1.76245 1.58648 1.77827 1.64561 1.58031 1.82923 1.86973 2.92576 2.90108 2.85081 2.97487 3.18252 2.98820 3.25295 3.04666 -3.01167 1.15000 -0.20927 -0.89743 -0.41915 2.14258 -1.92784 0.03266 -1.21124 0.42231 -2.91337 -1.27983 1.50996 -3.13968 0.14235 1.77590 1.04651 -0.80858 2.87761 1.02252 -0.28531 -2.14039 -1.87963 2.54847 -1.30653 1.12414 0.97852 -0.80157 -0.57359 1.27098 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00028 -0.00001 0.00033 -0.00046 -0.00022 0.00004 -0.00002 0.00005 0.00009 0.00001 0.00005 0.00014 0.00002 -0.00090 -0.00000 0.00001 0.00002 -0.00018 -0.00035 -0.00002 -0.00006 0.00039 0.00036 0.00015 -0.00023 -0.00054 0.00026 -0.00006 -0.00037 -0.00008 0.00008 -0.00005 -0.00053 -0.00007 -0.00055 -0.00028 0.00001 0.00026 0.00020 0.00059 0.00001 0.00058 0.00013 -0.00027 -0.00021 -0.00016 0.00078 0.00044 0.00168 0.00091 -0.00135 -0.00048 -0.00003 -0.00049 -0.00028 -0.00081 0.00021 -0.00032 -0.00018 -0.00071 -0.00038 -0.00091 -0.00022 -0.00052 -0.00037 -0.00067 0.00005 -0.00025 0.00017 -0.00013 -0.00091 0.00050 0.00103 0.00115 -0.00009 -0.00014 0.00010 -0.00000 -0.00019 -0.00040 -0.00026 0.00000 -0.00002 0.00004 -0.00000 -0.00002 0.00001 0.00035 0.00002 -0.00000 -0.00003 0.00002 -0.00001 -0.00009 0.00005 -0.00016 -0.00011 -0.00013 0.00020 -0.00004 0.00005 0.00017 -0.00006 0.00010 -0.00009 -0.00006 -0.00011 -0.00006 0.00023 0.00003 -0.00016 0.00016 0.00014 -0.00020 0.00008 -0.00021 0.00031 -0.00007 0.00023 0.00017 0.00015 0.00013 0.00018 0.00031 0.00012 0.00012 -0.00040 -0.00057 -0.00066 -0.00050 0.00008 -0.00009 0.00013 -0.00003 -0.00010 -0.00027 -0.00004 -0.00021 0.00012 0.00029 -0.00011 0.00006 0.00016 0.00033 0.00015 0.00031 0.00047 -0.00016 -0.00050 -0.00054 -0.00002 0.00016 -0.00019 -0.00001 0.00014 -0.00085 -0.00048 0.00004 -0.00003 0.00008 0.00009 -0.00001 0.00006 0.00049 0.00003 -0.00091 -0.00003 0.00003 0.00001 -0.00026 -0.00030 -0.00018 -0.00017 0.00026 0.00056 0.00011 -0.00017 -0.00037 0.00020 0.00005 -0.00046 -0.00014 -0.00003 -0.00012 -0.00030 -0.00004 -0.00071 -0.00012 0.00015 0.00006 0.00028 0.00038 0.00033 0.00051 0.00036 -0.00009 -0.00006 -0.00003 0.00095 0.00075 0.00180 0.00104 -0.00175 -0.00105 -0.00069 -0.00099 -0.00020 -0.00090 0.00034 -0.00035 -0.00029 -0.00098 -0.00042 -0.00112 -0.00011 -0.00024 -0.00049 -0.00062 0.00021 0.00008 0.00032 0.00019 -0.00044 0.00034 0.00053 0.00061 -0.00010 0.00003 3.47091 1.81612 3.16876 3.52118 2.95725 1.86285 1.88999 1.85978 1.92684 1.84366 1.84316 3.74427 1.83352 3.67538 1.81597 1.82237 1.82137 1.84177 1.38386 2.71862 1.47157 2.16294 1.68831 2.12494 1.68098 1.99530 1.32234 1.80963 2.76394 1.77850 2.84209 1.76233 1.58617 1.77824 1.64490 1.58019 1.82938 1.86980 2.92604 2.90145 2.85114 2.97538 3.18288 2.98810 3.25288 3.04663 -3.01072 1.15076 -0.20747 -0.89639 -0.42090 2.14153 -1.92852 0.03167 -1.21144 0.42141 -2.91303 -1.28018 1.50967 -3.14066 0.14193 1.77478 1.04640 -0.80881 2.87712 1.02191 -0.28510 -2.14031 -1.87931 2.54866 -1.30697 1.12448 0.97905 -0.80096 -0.57369 1.27101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000012 0.001163 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.997371e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 17 17 14 16 1.8368 0.9611 1.6768 1.8638 1.5652 0.9858 1.0002 0.9841 1.0196 0.9756 0.9753 1.9811 0.9702 1.9454 0.961 0.9643 0.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 4 5 8 7 2 7 5 4 4 8 6 6 11 1 1 1 1 1 1 1 1 1 1 7 8 9 11 13 15 15 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 15 10 17 14 8 16 16 11 12 12 105.5408 79.3066 155.7754 84.3244 123.9124 96.701 121.7435 96.3232 114.3432 75.7529 103.6816 158.3886 101.9081 162.8415 100.9809 90.8985 101.8875 94.2864 90.5454 104.807 107.1279 -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 A22 A23 A24 A25 A26 A27 A28 1 1 1 1 1 1 1 2 4 5 6 2 4 5 9 15 13 17 9 15 13 7 7 17 7 7 7 17 -1 -1 -1 -1 -2 -2 -2 167.6337 -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 = 0.0 166.2194 163.3393 170.4477 182.345 171.2111 186.3801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 6 2 3 4 6 2 2 3 3 5 5 6 6 2 2 3 3 4 4 5 5 11 8 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 8 8 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 11 15 15 17 10 10 10 10 14 14 14 14 8 16 8 16 8 16 8 16 11 12 11 12 11 12 11 12 15 17 4 16 6 -172.556 65.8904 -11.9903 -51.4188 -24.0154 122.761 -110.4569 1.8711 -69.3987 24.1966 -166.9241 -73.3288 86.5143 -179.8904 8.1561 101.7513 59.9604 -46.3281 164.8747 58.5863 -16.3468 -122.6353 -107.6948 146.0168 -74.8588 64.4085 56.0653 -45.9264 -32.8644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0154929136 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:.6048,.4369,-.9622;.5093,1.5646,.5204;1.1659,.9593,-1.5375;-.9866,.6644,-.9052;.5995,-1.0001,-1.982;1.2581,-.4895,.1309;-1.2389,-.5794,1.842;-1.6272,-.2702,1.0068;.3393,1.9907,1.3855;-.2121,1.3299,1.8228;-.3779,-.9381,1.5737;1.7853,-.3352,1.5624;.7517,-1.8523,-2.4517;1.0038,-2.4338,-1.7333;-1.9356,.8387,-.6282;-1.8456,1.6437,-.1126;1.5346,-1.0231,.9418; 0.000000 1.865158 0.000000 0.958500 2.243316 0.000000 1.608598 2.253951 2.262744 0.000000 1.762047 3.584308 2.087420 2.538848 0.000000 1.574843 2.220805 2.211680 2.728386 2.271281 0.000000 3.506514 3.065933 4.424015 3.026191 4.263707 3.028349 0.000000 3.059144 2.857874 3.973171 2.222464 3.797799 3.023246 0.971579 0.000000 2.827744 0.979189 3.207936 2.960433 4.511277 2.927363 3.050375 3.020241 0.000000 3.036591 1.507250 3.650748 2.912825 4.534704 2.886932 2.168043 2.286591 0.965359 0.000000 3.047445 2.856629 3.957644 3.013884 3.688007 2.226898 0.970609 1.525876 3.021222 2.287735 0.000000 2.891969 2.514655 3.416042 3.843413 3.796130 1.533242 3.046871 3.457974 2.744433 2.613449 2.245601 0.000000 2.735078 4.535107 2.985327 3.427443 0.984949 2.963722 4.900877 4.485900 5.446308 5.415416 4.279625 4.413955 0.000000 2.999117 4.616344 3.402591 3.774451 1.510264 2.705555 4.609854 4.371619 5.453790 5.318785 3.883505 3.984485 0.958072 0.000000 2.593597 2.797105 3.234310 1.003859 3.411850 3.541277 2.932299 1.999471 3.249201 3.036292 3.229866 4.474605 4.217646 4.535505 0.000000 2.860455 2.439742 3.401091 1.524726 4.057328 3.773956 3.021712 2.227882 2.671811 2.551951 3.415177 4.461484 4.943545 5.231716 0.960111 0.000000 2.573241 2.815201 3.195811 3.551895 3.069751 1.009291 2.949525 3.250856 3.272388 3.060081 2.015952 0.959770 3.580016 3.070466 4.239589 4.432755 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:-.6877,.3392,-.9577;1.0913,-.0785,-1.3312;-1.0224,.4687,-1.8466;.0377,1.5263,-.1502;-2.2576,.4413,-.164;-.6145,-1.1149,-.3574;1.4906,-.384,1.6932;1.1724,.5053,1.4652;2.0391,-.3233,-1.3068;2.1891,-.4263,-.3588;.7876,-.968,1.3664;.3629,-2.2956,-.3943;-3.1414,.3097,.2502;-3.0161,-.5092,.7315;.6744,2.1023,.37;1.4816,2.0161,-.1427;-.4015,-1.9895,.0989; 1.9593367 1.2481272 1.0988265 -18.97109 -18.96791 -18.96674 -18.96372 -18.95970 -18.92404 -0.87033 -0.85584 -0.85486 -0.85198 -0.84884 -0.77831 -0.37926 -0.37894 -0.37331 -0.37120 -0.36375 -0.28865 -0.25652 -0.25319 -0.25037 -0.23830 -0.22333 -0.17332 -0.17055 -0.16370 -0.16082 -0.15779 -0.13272 -0.12914 0.14038 0.17948 0.18707 0.19822 0.22277 0.23074 0.24671 0.25060 0.26133 0.27860 0.28925 0.29537 0.30029 0.30279 0.31186 0.31966 0.32923 0.34222 0.35301 0.35800 0.36211 0.37062 0.37355 0.38869 0.39902 0.40394 0.41956 0.44690 0.46181 0.47240 0.50727 0.54745 0.55002 0.56030 0.59525 0.64861 0.65967 0.66780 0.67113 0.67597 0.70726 0.74934 0.75306 0.76869 0.78474 0.80029 1.08846 1.09672 1.10898 1.12408 1.13300 1.13762 1.14104 1.15571 1.16073 1.16611 1.17671 1.18279 1.19781 1.22018 1.22932 1.23789 1.29245 1.31444 1.36402 1.38155 1.41455 1.43170 1.44451 1.45935 1.46927 1.47756 1.51569 1.52470 1.54326 1.56623 1.57673 1.61414 1.62675 1.64353 1.67086 1.68513 1.72422 1.73105 1.74415 1.79777 1.82109 1.85505 1.87869 1.90826 1.91809 1.93453 2.04803 2.18943 2.19398 2.20706 2.23731 2.30277 2.34592 2.43750 2.46043 2.54647 2.61216 2.62438 2.67302 2.70435 2.74725 2.78416 2.81701 2.84469 2.87138 2.90556 2.90870 2.96532 3.06169 3.22760 3.25483 3.25928 3.26216 3.27138 3.28038 3.28449 3.29132 3.31003 3.31784 3.34991 3.38430 3.43098 3.46172 3.49109 3.50260 3.52610 3.56381 3.82870 3.83917 3.85686 3.88887 3.96359 4.05024 4.06106 4.07870 4.08077 4.10002 4.12234 5.10206 5.11411 5.15801 5.17032 5.20092 5.25734 5.37982 5.48007 5.50260 5.53010 5.53188 5.57173 5.71671 5.81585 5.82576 5.85184 5.85441 5.88361 50.02871 50.04005 50.05267 50.06158 50.07880 50.15403 1-A. 1.1038 -1.1348 -1.4893 2.1735 -69.6558 -55.4037 -51.7170 3.8745 0.6877 -2.1091 -10.7303 3.5218 7.2085 3.8745 0.6877 -2.1091 42.5861 -13.1956 -12.7503 9.3530 -7.1442 6.8182 -25.7650 4.0073 -10.0464 3.3408 -1055.6286 -504.5470 -317.0887 78.1334 14.5734 -26.3076 -8.9495 0.0523 -1.6859 -197.4129 -221.2894 -123.1821 -16.0434 -2.3934 11.9065 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; 0.000000 1.836828 0.000000 0.961055 2.289868 0.000000 1.676763 2.245550 2.352299 0.000000 1.863780 3.618231 2.194384 2.640756 0.000000 1.565162 2.292387 2.226240 2.724856 2.118389 0.000000 3.521648 3.042343 4.457047 3.026602 4.191701 2.994057 0.000000 3.109696 2.857811 4.042271 2.233226 3.774784 3.003907 0.975628 0.000000 2.807129 0.985753 3.261760 2.914284 4.537486 3.032262 3.010432 2.986134 0.000000 3.033522 1.519138 3.706802 2.910845 4.524938 2.935282 2.125074 2.271595 0.970242 0.000000 3.077238 2.896902 4.000164 3.030578 3.572165 2.204977 0.975329 1.534032 3.077551 2.324332 0.000000 3.031398 3.029400 3.555837 4.107890 3.547407 1.569672 3.279916 3.722262 3.404597 3.178175 2.410239 0.000000 2.817137 4.518689 3.103266 3.525379 0.984109 2.712434 4.710864 4.374680 5.410013 5.315301 4.019089 3.902139 0.000000 2.977783 4.451251 3.399127 3.804152 1.503317 2.335481 4.342274 4.203078 5.265374 5.070372 3.533660 3.224578 0.964340 0.000000 2.651712 2.779768 3.328151 1.000158 3.493533 3.515998 2.910432 1.981121 3.174786 3.014457 3.218788 4.758318 4.292753 4.545288 0.000000 2.914966 2.449965 3.499041 1.525259 4.153879 3.809290 3.055361 2.266986 2.616966 2.581911 3.476346 4.898805 5.025811 5.222392 0.963825 0.000000 2.573507 3.003191 3.232968 3.521503 2.760159 1.019592 2.891675 3.186165 3.535095 3.226867 1.945404 0.960986 3.073236 2.395005 4.177477 4.486047 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:-.5138,.6616,-1.0121;1.1777,.024,-1.3384;-.824,1.0103,-1.8522;.3734,1.5501,.0992;-2.1427,.7771,-.1138;-.8147,-.8092,-.5694;1.3022,-.942,1.5438;1.1763,.0251,1.5194;2.0915,-.3436,-1.299;2.115,-.7265,-.4078;.4825,-1.2914,1.1472;-.5952,-2.3554,-.7278;-2.9971,.5387,.3125;-2.8694,-.405,.4646;1.0666,1.8495,.755;1.8773,1.7612,.2412;-.9439,-1.7092,-.1079; 2.0418664 1.2450565 1.1273421 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= 3.64D-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 4.34270180e-01 -4.46466091e-01 -5.85953239e-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 -0.000099400 0.001171630 -0.000024194 0.001240587 -0.001653327 -0.004465550 0.001711390 0.001636358 -0.002364306 0.000594563 0.000270462 -0.001742421 -0.000138685 0.004147326 0.001850395 0.000932300 0.000374349 -0.001233066 -0.000268926 0.002003707 0.003119811 -0.002694410 0.000239022 -0.003579757 0.000799650 0.003081484 0.001482457 -0.002684281 -0.002214493 0.003445650 0.003244694 -0.002906654 -0.000885562 0.002643764 0.001456164 0.002405111 -0.000959756 -0.002254733 -0.004341269 0.001471327 -0.003086613 0.002459875 -0.002529377 -0.002785460 0.001737748 -0.000974532 0.003784394 0.000635815 -0.002288910 -0.003263617 0.001499263 0.004465550 0.002266273 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.296655038122 -458.296656157460 -0.000001119339 -458.296656155788 0.000000001672 -458.296656172209 -0.000000016420 -458.296656173993 -0.000000001784 -458.296656174056 -0.000000000063 -458.296656174070 -0.000000000014 -458.296656174 7 4.568469811528e+02 -1.673200911031e+03 4.687768203591e+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) PT8572.200S Tue Jul 18 13:28:24 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 -1.137456 0.379874 0.225223 0.445187 0.421071 0.418550 -0.701964 0.344474 -0.686913 0.294297 0.342414 0.244076 -0.659108 0.234696 -0.697181 0.237534 -0.704775 -1.00000 -18.97519 -18.96494 -18.96387 -18.95674 -18.95538 -18.92040 -0.86641 -0.85650 -0.84736 -0.84392 -0.84129 -0.77175 -0.38913 -0.37128 -0.37022 -0.36074 -0.35577 -0.28309 -0.25789 -0.24796 -0.24226 -0.23261 -0.22284 -0.17497 -0.16770 -0.15746 -0.15397 -0.15279 -0.12784 -0.12597 0.14169 0.17714 0.19089 0.20670 0.22497 0.23170 0.24657 0.25505 0.25610 0.28138 0.28912 0.29688 0.29975 0.30823 0.32212 0.32559 0.33912 0.34501 0.35123 0.35923 0.36243 0.37464 0.38261 0.38802 0.39687 0.40370 0.42367 0.42907 0.45158 0.47238 0.48960 0.53621 0.55098 0.56326 0.60247 0.65032 0.65880 0.66986 0.67630 0.68443 0.70182 0.72819 0.76111 0.76541 0.77776 0.79343 1.08117 1.10047 1.11334 1.12171 1.13993 1.14193 1.15193 1.16273 1.16965 1.17268 1.17763 1.18564 1.21240 1.22973 1.23346 1.24589 1.28155 1.30366 1.37542 1.37770 1.41671 1.41943 1.43662 1.45945 1.47876 1.49878 1.51428 1.53668 1.56191 1.57051 1.58803 1.60056 1.62347 1.64889 1.66638 1.70810 1.72805 1.74880 1.75891 1.80073 1.81717 1.86616 1.89890 1.91980 1.93684 1.95678 2.06361 2.16875 2.18454 2.20938 2.23734 2.32219 2.35783 2.42907 2.44122 2.54984 2.57681 2.64496 2.66694 2.67363 2.74016 2.79146 2.81957 2.86012 2.86986 2.88382 2.90801 2.94965 3.07153 3.21633 3.23840 3.26227 3.26727 3.27334 3.27801 3.28921 3.29370 3.30392 3.32143 3.33393 3.36864 3.43762 3.46114 3.46981 3.49514 3.51823 3.54850 3.82960 3.83538 3.86771 3.88682 3.94276 4.04424 4.05596 4.06626 4.07561 4.08767 4.11316 5.10734 5.12839 5.16697 5.17826 5.20836 5.25660 5.36428 5.48258 5.50203 5.52092 5.53738 5.58230 5.71078 5.78359 5.80602 5.83828 5.85403 5.87125 50.03090 50.04035 50.04322 50.05926 50.07527 50.15398 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 -1.130087 0.381891 0.233999 0.418007 0.383925 0.425135 -0.718780 0.347793 -0.685298 0.298280 0.377356 0.239301 -0.654949 0.268090 -0.682846 0.243727 -0.745545 -1.00000 1.45409580e-01 -5.89650089e-01 -8.13510444e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3696 -1.4987 -2.0677 2.5804 -70.4389 -50.7149 -52.7704 5.9838 3.6426 -0.9940 -12.4641 7.2598 5.2044 5.9838 3.6426 -0.9940 39.6889 -19.6674 -10.9705 -1.0811 -5.9753 5.4022 -21.5556 4.8937 -18.2306 2.6957 -1020.1279 -411.6511 -316.6937 86.2375 45.4455 -11.6283 -3.9868 9.9927 -1.2880 -212.1211 -225.1287 -126.0852 -11.5392 -6.1396 14.9301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.2966562 4.084E-9 2.145E-5 4.9671875,-1.1752831,-3.7919043,0.6688009,2.5033732,-8.1074528 C01 [X(H11O6)] 0.8366801 0.4132641 0.3997619 0.000018762 -0.000025818 -0.000004439 0.000000219 -0.000034500 0.000003080 -0.000013580 0.000008000 0.000003626 -0.000005072 -0.000002134 0.000010405 0.000004584 0.000029145 0.000041228 -0.000034813 -0.000008115 -0.000013468 -0.000029218 0.000014629 -0.000020665 -0.000001647 -0.000007727 0.000016497 -0.000001911 0.000051771 0.000002161 0.000010750 -0.000026076 -0.000001439 0.000054089 -0.000013333 0.000001314 -0.000029214 -0.000025726 -0.000002303 -0.000013987 -0.000026561 -0.000036110 0.000011423 0.000009607 0.000016928 0.000017422 0.000020969 -0.000019307 -0.000002149 -0.000014912 0.000000560 0.000014343 0.000050780 0.000001932 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF50 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; Optimization acidity/ CONF50 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/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 6 9 15 13 17 8 11 15 10 17 17 14 16 1.8368 0.9611 1.6768 1.8638 1.5652 0.9858 1.0002 0.9841 1.0196 0.9756 0.9753 1.9811 0.9702 1.9454 0.961 0.9643 0.9638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 2 2 2 2 3 3 3 4 4 5 8 7 2 7 5 4 4 8 6 6 11 1 1 1 1 1 1 1 1 1 1 7 8 9 11 13 15 15 15 17 17 17 3 4 5 6 4 5 6 5 6 6 11 15 10 17 14 8 16 16 11 12 12 105.5408 79.3066 155.7754 84.3244 123.9124 96.701 121.7435 96.3232 114.3432 75.7529 103.6816 158.3886 101.9081 162.8415 100.9809 90.8985 101.8875 94.2864 90.5454 104.807 107.1279 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 A24 A25 A26 A27 A28 A29 1 1 1 1 1 1 1 1 2 4 5 6 2 4 5 6 9 15 13 17 9 15 13 17 7 7 17 7 7 7 17 7 -1 -1 -1 -1 -2 -2 -2 -2 167.6337 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 166.2194 163.3393 170.4477 182.345 171.2111 186.3801 174.5609 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 6 2 3 4 6 2 2 3 3 5 5 6 6 2 2 3 3 4 4 5 5 11 8 7 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 8 8 11 11 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 8 11 15 15 17 17 10 10 10 10 14 14 14 14 8 16 8 16 8 16 8 16 11 12 11 12 11 12 11 12 15 17 4 16 6 12 -172.556 65.8904 -11.9903 -51.4188 -24.0154 122.761 -110.4569 1.8711 -69.3987 24.1966 -166.9241 -73.3288 86.5143 -179.8904 8.1561 101.7513 59.9604 -46.3281 164.8747 58.5863 -16.3468 -122.6353 -107.6948 146.0168 -74.8588 64.4085 56.0653 -45.9264 -32.8644 72.8219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00034 0.00060 0.00098 0.00155 0.00241 0.00382 0.00417 0.00429 0.00680 0.00724 0.00793 0.00877 0.00985 0.01137 0.01402 0.01404 0.01689 0.01872 0.02111 0.02268 0.02453 0.02641 0.02989 0.03057 0.03341 0.03429 0.04773 0.07087 0.07289 0.07957 0.08968 0.11891 0.15526 0.18280 0.35840 0.39887 0.45802 0.46367 0.46726 0.47857 0.50218 0.53054 0.53149 0.53741 0.54124 Angle between quadratic step and forces= 70.86 degrees. 1 2 3 0.00124244 0.00000133 0.00000000 0.00000191 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.47110 1.81613 3.16862 3.52203 2.95773 1.86280 1.89002 1.85970 1.92675 1.84367 1.84311 3.74378 1.83349 3.67628 1.81600 1.82234 1.82136 1.84203 1.38416 2.71879 1.47174 2.16268 1.68775 2.12483 1.68116 1.99567 1.32214 1.80958 2.76440 1.77863 2.84212 1.76245 1.58648 1.77827 1.64561 1.58031 1.82923 1.86973 2.92576 2.90108 2.85081 2.97487 3.18252 2.98820 3.25295 3.04666 -3.01167 1.15000 -0.20927 -0.89743 -0.41915 2.14258 -1.92784 0.03266 -1.21124 0.42231 -2.91337 -1.27983 1.50996 -3.13968 0.14235 1.77590 1.04651 -0.80858 2.87761 1.02252 -0.28531 -2.14039 -1.87963 2.54847 -1.30653 1.12414 0.97852 -0.80157 -0.57359 1.27098 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00002 0.00063 -0.00204 -0.00115 0.00004 -0.00015 0.00016 0.00013 -0.00011 0.00017 0.00279 0.00005 -0.00321 -0.00007 0.00002 0.00000 0.00001 -0.00035 -0.00115 -0.00053 -0.00082 0.00139 0.00045 -0.00040 0.00037 0.00001 0.00016 -0.00113 -0.00022 0.00028 -0.00010 -0.00078 -0.00008 -0.00154 0.00045 0.00033 -0.00092 0.00025 0.00017 0.00091 -0.00014 0.00043 -0.00030 -0.00040 0.00015 0.00052 0.00150 0.00247 0.00088 -0.00345 -0.00102 -0.00162 -0.00102 -0.00064 -0.00219 -0.00054 -0.00209 -0.00165 -0.00320 -0.00156 -0.00311 0.00033 0.00117 -0.00004 0.00080 0.00101 0.00185 0.00154 0.00239 -0.00106 0.00082 0.00210 0.00229 -0.00098 -0.00058 -0.00015 -0.00002 0.00063 -0.00204 -0.00115 0.00004 -0.00015 0.00016 0.00013 -0.00011 0.00017 0.00279 0.00005 -0.00321 -0.00007 0.00002 0.00000 0.00001 -0.00035 -0.00115 -0.00053 -0.00082 0.00139 0.00045 -0.00040 0.00037 0.00001 0.00016 -0.00113 -0.00022 0.00028 -0.00010 -0.00078 -0.00008 -0.00154 0.00045 0.00033 -0.00092 0.00025 0.00017 0.00091 -0.00014 0.00043 -0.00030 -0.00040 0.00015 0.00052 0.00150 0.00247 0.00088 -0.00345 -0.00102 -0.00162 -0.00102 -0.00064 -0.00219 -0.00054 -0.00209 -0.00165 -0.00320 -0.00156 -0.00311 0.00033 0.00117 -0.00004 0.00080 0.00101 0.00185 0.00155 0.00239 -0.00106 0.00082 0.00210 0.00229 -0.00098 -0.00058 3.47095 1.81611 3.16925 3.51999 2.95658 1.86285 1.88988 1.85986 1.92688 1.84356 1.84328 3.74657 1.83354 3.67307 1.81593 1.82236 1.82137 1.84205 1.38381 2.71764 1.47121 2.16186 1.68914 2.12528 1.68076 1.99604 1.32215 1.80975 2.76327 1.77841 2.84240 1.76235 1.58570 1.77819 1.64407 1.58076 1.82956 1.86882 2.92601 2.90125 2.85172 2.97473 3.18295 2.98790 3.25255 3.04681 -3.01115 1.15151 -0.20680 -0.89655 -0.42260 2.14157 -1.92945 0.03163 -1.21188 0.42012 -2.91391 -1.28191 1.50831 3.14030 0.14079 1.77278 1.04683 -0.80741 2.87756 1.02332 -0.28430 -2.13854 -1.87808 2.55086 -1.30759 1.12496 0.98063 -0.79928 -0.57458 1.27040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000012 0.003713 0.001243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.889968e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 289.2959081696 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) -0.0154548247 0.000000 1.836828 0.000000 0.961055 2.289868 0.000000 1.676763 2.245550 2.352299 0.000000 1.863780 3.618231 2.194384 2.640756 0.000000 1.565162 2.292387 2.226240 2.724856 2.118389 0.000000 3.521648 3.042343 4.457047 3.026602 4.191701 2.994057 0.000000 3.109696 2.857811 4.042271 2.233226 3.774784 3.003907 0.975628 0.000000 2.807129 0.985753 3.261760 2.914284 4.537486 3.032262 3.010432 2.986134 0.000000 3.033522 1.519138 3.706802 2.910845 4.524938 2.935282 2.125074 2.271595 0.970242 0.000000 3.077238 2.896902 4.000164 3.030578 3.572165 2.204977 0.975329 1.534032 3.077551 2.324332 0.000000 3.031398 3.029400 3.555837 4.107890 3.547407 1.569672 3.279916 3.722262 3.404597 3.178175 2.410239 0.000000 2.817137 4.518689 3.103266 3.525379 0.984109 2.712434 4.710864 4.374680 5.410013 5.315301 4.019089 3.902139 0.000000 2.977783 4.451251 3.399127 3.804152 1.503317 2.335481 4.342274 4.203078 5.265374 5.070372 3.533660 3.224578 0.964340 0.000000 2.651712 2.779768 3.328151 1.000158 3.493533 3.515998 2.910432 1.981121 3.174786 3.014457 3.218788 4.758318 4.292753 4.545288 0.000000 2.914966 2.449965 3.499041 1.525259 4.153879 3.809290 3.055361 2.266986 2.616966 2.581911 3.476346 4.898805 5.025811 5.222392 0.963825 0.000000 2.573507 3.003191 3.232968 3.521503 2.760159 1.019592 2.891675 3.186165 3.535095 3.226867 1.945404 0.960986 3.073236 2.395005 4.177477 4.486047 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:-.5138,.6616,-1.0121;1.1777,.024,-1.3384;-.824,1.0103,-1.8522;.3734,1.5501,.0992;-2.1427,.7771,-.1138;-.8147,-.8092,-.5694;1.3022,-.942,1.5438;1.1763,.0251,1.5194;2.0915,-.3436,-1.299;2.115,-.7265,-.4078;.4825,-1.2914,1.1472;-.5952,-2.3554,-.7278;-2.9971,.5387,.3125;-2.8694,-.405,.4646;1.0666,1.8495,.755;1.8773,1.7612,.2412;-.9439,-1.7092,-.1079; 2.0418664 1.2450565 1.1273421 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= 3.64D-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 -458.296656174079 -458.296656174 1 4.568469890618e+02 -1.673200913114e+03 4.687768145337e+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. 5165 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343770. 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= 3.25D+01 1.61D+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= 2.05D+00 3.05D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.41D-02 1.76D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 1.01D-04 1.24D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 2.04D-07 6.63D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 2.13D-10 1.29D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.71D-13 3.96D-08. 2 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.72D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.368 1.109 58.622 0.053 -0.109 54.573 68.217 0.765 69.564 -0.101 -0.714 65.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2233.200S Tue Jul 18 13:33:09 2023 -18.97519 -18.96494 -18.96387 -18.95674 -18.95538 -18.92040 -0.86641 -0.85650 -0.84736 -0.84392 -0.84129 -0.77175 -0.38913 -0.37128 -0.37022 -0.36074 -0.35577 -0.28309 -0.25789 -0.24796 -0.24226 -0.23261 -0.22284 -0.17497 -0.16770 -0.15746 -0.15397 -0.15279 -0.12784 -0.12597 0.14169 0.17714 0.19089 0.20670 0.22497 0.23170 0.24657 0.25505 0.25610 0.28138 0.28912 0.29688 0.29975 0.30823 0.32212 0.32559 0.33912 0.34501 0.35123 0.35923 0.36243 0.37464 0.38261 0.38802 0.39687 0.40370 0.42367 0.42907 0.45158 0.47238 0.48960 0.53621 0.55098 0.56326 0.60247 0.65032 0.65880 0.66986 0.67630 0.68443 0.70182 0.72819 0.76111 0.76541 0.77776 0.79343 1.08117 1.10047 1.11334 1.12171 1.13993 1.14193 1.15193 1.16273 1.16965 1.17268 1.17763 1.18564 1.21240 1.22973 1.23346 1.24589 1.28155 1.30366 1.37542 1.37770 1.41671 1.41943 1.43662 1.45945 1.47876 1.49878 1.51428 1.53668 1.56191 1.57051 1.58803 1.60056 1.62347 1.64889 1.66638 1.70810 1.72805 1.74880 1.75891 1.80073 1.81717 1.86616 1.89890 1.91980 1.93684 1.95678 2.06361 2.16875 2.18454 2.20938 2.23734 2.32219 2.35783 2.42907 2.44122 2.54984 2.57681 2.64496 2.66694 2.67363 2.74016 2.79146 2.81957 2.86012 2.86986 2.88382 2.90801 2.94965 3.07153 3.21633 3.23840 3.26227 3.26727 3.27334 3.27801 3.28921 3.29370 3.30392 3.32143 3.33393 3.36864 3.43762 3.46114 3.46981 3.49514 3.51823 3.54850 3.82960 3.83538 3.86771 3.88682 3.94276 4.04424 4.05596 4.06626 4.07561 4.08767 4.11316 5.10734 5.12839 5.16697 5.17826 5.20836 5.25660 5.36428 5.48258 5.50203 5.52092 5.53738 5.58230 5.71078 5.78359 5.80602 5.83828 5.85403 5.87125 50.03090 50.04035 50.04322 50.05926 50.07527 50.15398 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 -1.130087 0.381891 0.233999 0.418007 0.383925 0.425135 -0.718780 0.347793 -0.685298 0.298281 0.377356 0.239301 -0.654949 0.268090 -0.682846 0.243727 -0.745545 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.896088 0.006369 -0.005126 -0.002933 -0.021112 -0.081109 -1.00000 1.45409672e-01 -5.89650028e-01 -8.13510834e-01 6.03675075e+01 1.10866702e+00 5.86220395e+01 5.32795987e-02 -1.08813124e-01 5.45734654e+01 -1.1927 0.0002 0.0006 0.0009 2.7071 3.5296 38.4612 46.0458 62.6581 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 38.4612 46.0455 62.6581 80.5997 106.3251 125.2081 158.9172 171.5976 195.2957 237.7998 282.7162 300.6533 316.9661 351.3812 387.3819 405.0280 446.9718 491.6656 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.2966562 2.32E-9 2.145E-5 0.136997 0.1508449 -458.1458112 -458.1448671 -458.1996616 4.9671885,-1.1752847,-3.7919038,0.6688009,2.5033729,-8.107454 C01 [X(H11O6)] 0.8366803 0.4132645 0.3997618 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0.000010731 -0.000026104 -0.000001426 0.000054098 -0.000013330 0.000001310 -0.000029204 -0.000025714 -0.000002279 -0.000013990 -0.000026566 -0.000036127 0.000011428 0.000009601 0.000016944 0.000017393 0.000020958 -0.000019312 -0.000002147 -0.000014899 0.000000574 0.000014351 0.000050726 0.000001937 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; 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/ CONF50 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 30 289.2959081696 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) -0.0154548247 0.000000 1.836828 0.000000 0.961055 2.289868 0.000000 1.676763 2.245550 2.352299 0.000000 1.863780 3.618231 2.194384 2.640756 0.000000 1.565162 2.292387 2.226240 2.724856 2.118389 0.000000 3.521648 3.042343 4.457047 3.026602 4.191701 2.994057 0.000000 3.109696 2.857811 4.042271 2.233226 3.774784 3.003907 0.975628 0.000000 2.807129 0.985753 3.261760 2.914284 4.537486 3.032262 3.010432 2.986134 0.000000 3.033522 1.519138 3.706802 2.910845 4.524938 2.935282 2.125074 2.271595 0.970242 0.000000 3.077238 2.896902 4.000164 3.030578 3.572165 2.204977 0.975329 1.534032 3.077551 2.324332 0.000000 3.031398 3.029400 3.555837 4.107890 3.547407 1.569672 3.279916 3.722262 3.404597 3.178175 2.410239 0.000000 2.817137 4.518689 3.103266 3.525379 0.984109 2.712434 4.710864 4.374680 5.410013 5.315301 4.019089 3.902139 0.000000 2.977783 4.451251 3.399127 3.804152 1.503317 2.335481 4.342274 4.203078 5.265374 5.070372 3.533660 3.224578 0.964340 0.000000 2.651712 2.779768 3.328151 1.000158 3.493533 3.515998 2.910432 1.981121 3.174786 3.014457 3.218788 4.758318 4.292753 4.545288 0.000000 2.914966 2.449965 3.499041 1.525259 4.153879 3.809290 3.055361 2.266986 2.616966 2.581911 3.476346 4.898805 5.025811 5.222392 0.963825 0.000000 2.573507 3.003191 3.232968 3.521503 2.760159 1.019592 2.891675 3.186165 3.535095 3.226867 1.945404 0.960986 3.073236 2.395005 4.177477 4.486047 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:-.5138,.6616,-1.0121;1.1777,.024,-1.3384;-.824,1.0103,-1.8522;.3734,1.5501,.0992;-2.1427,.7771,-.1138;-.8147,-.8092,-.5694;1.3022,-.942,1.5438;1.1763,.0251,1.5194;2.0915,-.3436,-1.299;2.115,-.7265,-.4078;.4825,-1.2914,1.1472;-.5952,-2.3554,-.7278;-2.9971,.5387,.3125;-2.8694,-.405,.4646;1.0666,1.8495,.755;1.8773,1.7612,.2412;-.9439,-1.7092,-.1079; 2.0418664 1.2450565 1.1273421 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= 3.64D-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 -458.296656174081 -458.296656174 1 4.568469766746e+02 -1.673200909299e+03 4.687768231051e+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. PT68.300S Tue Jul 18 13:33:19 2023 -18.97519 -18.96494 -18.96387 -18.95674 -18.95538 -18.92040 -0.86641 -0.85650 -0.84736 -0.84392 -0.84129 -0.77175 -0.38913 -0.37128 -0.37022 -0.36074 -0.35577 -0.28309 -0.25789 -0.24796 -0.24226 -0.23261 -0.22284 -0.17497 -0.16770 -0.15746 -0.15397 -0.15279 -0.12784 -0.12597 0.14169 0.17714 0.19089 0.20670 0.22497 0.23170 0.24657 0.25505 0.25610 0.28138 0.28912 0.29688 0.29975 0.30823 0.32212 0.32559 0.33912 0.34501 0.35123 0.35923 0.36243 0.37464 0.38261 0.38802 0.39687 0.40370 0.42367 0.42907 0.45158 0.47238 0.48960 0.53621 0.55098 0.56326 0.60247 0.65032 0.65880 0.66986 0.67630 0.68443 0.70182 0.72819 0.76111 0.76541 0.77776 0.79343 1.08117 1.10047 1.11334 1.12171 1.13993 1.14193 1.15193 1.16273 1.16965 1.17268 1.17763 1.18564 1.21240 1.22973 1.23346 1.24589 1.28155 1.30366 1.37542 1.37770 1.41671 1.41943 1.43662 1.45945 1.47876 1.49878 1.51428 1.53668 1.56191 1.57051 1.58803 1.60056 1.62347 1.64889 1.66638 1.70810 1.72805 1.74880 1.75891 1.80073 1.81717 1.86616 1.89890 1.91980 1.93684 1.95678 2.06361 2.16875 2.18454 2.20938 2.23734 2.32219 2.35783 2.42907 2.44122 2.54984 2.57681 2.64496 2.66694 2.67363 2.74016 2.79146 2.81957 2.86012 2.86986 2.88382 2.90801 2.94965 3.07153 3.21633 3.23840 3.26227 3.26727 3.27334 3.27801 3.28921 3.29370 3.30392 3.32143 3.33393 3.36864 3.43762 3.46114 3.46981 3.49514 3.51823 3.54850 3.82960 3.83538 3.86771 3.88682 3.94276 4.04424 4.05596 4.06626 4.07561 4.08767 4.11316 5.10734 5.12839 5.16697 5.17827 5.20836 5.25660 5.36428 5.48258 5.50203 5.52092 5.53738 5.58230 5.71078 5.78359 5.80602 5.83828 5.85403 5.87125 50.03090 50.04035 50.04322 50.05926 50.07527 50.15398 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 -1.130087 0.381891 0.233999 0.418007 0.383925 0.425135 -0.718780 0.347793 -0.685298 0.298280 0.377356 0.239301 -0.654949 0.268090 -0.682846 0.243727 -0.745545 -1.00000 0.3696 -1.4987 -2.0677 2.5804 -70.4389 -50.7149 -52.7704 5.9838 3.6426 -0.9940 -12.4641 7.2598 5.2044 5.9838 3.6426 -0.9940 39.6889 -19.6674 -10.9705 -1.0811 -5.9753 5.4022 -21.5556 4.8937 -18.2306 2.6957 -1020.1280 -411.6511 -316.6937 86.2375 45.4455 -11.6283 -3.9868 9.9927 -1.2880 -212.1211 -225.1287 -126.0852 -11.5392 -6.1396 14.9301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF50 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2966562 RMSD=3.491e-09 Dipole=0.8366799,0.413264,0.3997618 Quadrupole=4.967187,-1.175282,-3.7919049,0.6688007,2.5033737,-8.1074523 PG=C01 [X(H11O6)] 0 0.6221685254 0.5778481876 -0.9740714674 0 0.4460797669 1.6461061895 0.5097601643 0 1.186214267 1.0677765212 -1.5785962958 0 -1.0449108812 0.7448145118 -0.9069670818 0 0.6297537201 -1.0269458636 -1.9218338322 0 1.2074461769 -0.4638192827 0.0369243408 0 -1.1941718164 -0.5543585366 1.8225367717 0 -1.6295343781 -0.2555951575 1.0021408921 0 0.2065522072 2.0710158043 1.366374296 0 -0.2497761884 1.3493309715 1.8271398225 0 -0.359661476 -0.9506018093 1.5097247913 0 2.0387114192 -0.7982729673 1.3257260252 0 0.8236045208 -1.9512235095 -2.1986051143 0 1.1530304163 -2.324959717 -1.3729222401 0 -1.9854703367 0.8682498427 -0.5900653182 0 -1.9245221728 1.6997221009 -0.1064364538 0 1.4028768803 -1.192620864 0.7226524571 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; 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/ CONF50 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 30 289.2959081696 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) -0.0154548247 0.000000 1.836828 0.000000 0.961055 2.289868 0.000000 1.676763 2.245550 2.352299 0.000000 1.863780 3.618231 2.194384 2.640756 0.000000 1.565162 2.292387 2.226240 2.724856 2.118389 0.000000 3.521648 3.042343 4.457047 3.026602 4.191701 2.994057 0.000000 3.109696 2.857811 4.042271 2.233226 3.774784 3.003907 0.975628 0.000000 2.807129 0.985753 3.261760 2.914284 4.537486 3.032262 3.010432 2.986134 0.000000 3.033522 1.519138 3.706802 2.910845 4.524938 2.935282 2.125074 2.271595 0.970242 0.000000 3.077238 2.896902 4.000164 3.030578 3.572165 2.204977 0.975329 1.534032 3.077551 2.324332 0.000000 3.031398 3.029400 3.555837 4.107890 3.547407 1.569672 3.279916 3.722262 3.404597 3.178175 2.410239 0.000000 2.817137 4.518689 3.103266 3.525379 0.984109 2.712434 4.710864 4.374680 5.410013 5.315301 4.019089 3.902139 0.000000 2.977783 4.451251 3.399127 3.804152 1.503317 2.335481 4.342274 4.203078 5.265374 5.070372 3.533660 3.224578 0.964340 0.000000 2.651712 2.779768 3.328151 1.000158 3.493533 3.515998 2.910432 1.981121 3.174786 3.014457 3.218788 4.758318 4.292753 4.545288 0.000000 2.914966 2.449965 3.499041 1.525259 4.153879 3.809290 3.055361 2.266986 2.616966 2.581911 3.476346 4.898805 5.025811 5.222392 0.963825 0.000000 2.573507 3.003191 3.232968 3.521503 2.760159 1.019592 2.891675 3.186165 3.535095 3.226867 1.945404 0.960986 3.073236 2.395005 4.177477 4.486047 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:-.5138,.6616,-1.0121;1.1777,.024,-1.3384;-.824,1.0103,-1.8522;.3734,1.5501,.0992;-2.1427,.7771,-.1138;-.8147,-.8092,-.5694;1.3022,-.942,1.5438;1.1763,.0251,1.5194;2.0915,-.3436,-1.299;2.115,-.7265,-.4078;.4825,-1.2914,1.1472;-.5952,-2.3554,-.7278;-2.9971,.5387,.3125;-2.8694,-.405,.4646;1.0666,1.8495,.755;1.8773,1.7612,.2412;-.9439,-1.7092,-.1079; 2.0418664 1.2450565 1.1273421 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= 3.64D-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 -458.296656174081 -458.296656174 1 4.568469766746e+02 -1.673200909299e+03 4.687768231051e+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. PT463.600S Tue Jul 18 13:34:28 2023 -18.97519 -18.96494 -18.96387 -18.95674 -18.95538 -18.92040 -0.86641 -0.85650 -0.84736 -0.84392 -0.84129 -0.77175 -0.38913 -0.37128 -0.37022 -0.36074 -0.35577 -0.28309 -0.25789 -0.24796 -0.24226 -0.23261 -0.22284 -0.17497 -0.16770 -0.15746 -0.15397 -0.15279 -0.12784 -0.12597 0.14169 0.17714 0.19089 0.20670 0.22497 0.23170 0.24657 0.25505 0.25610 0.28138 0.28912 0.29688 0.29975 0.30823 0.32212 0.32559 0.33912 0.34501 0.35123 0.35923 0.36243 0.37464 0.38261 0.38802 0.39687 0.40370 0.42367 0.42907 0.45158 0.47238 0.48960 0.53621 0.55098 0.56326 0.60247 0.65032 0.65880 0.66986 0.67630 0.68443 0.70182 0.72819 0.76111 0.76541 0.77776 0.79343 1.08117 1.10047 1.11334 1.12171 1.13993 1.14193 1.15193 1.16273 1.16965 1.17268 1.17763 1.18564 1.21240 1.22973 1.23346 1.24589 1.28155 1.30366 1.37542 1.37770 1.41671 1.41943 1.43662 1.45945 1.47876 1.49878 1.51428 1.53668 1.56191 1.57051 1.58803 1.60056 1.62347 1.64889 1.66638 1.70810 1.72805 1.74880 1.75891 1.80073 1.81717 1.86616 1.89890 1.91980 1.93684 1.95678 2.06361 2.16875 2.18454 2.20938 2.23734 2.32219 2.35783 2.42907 2.44122 2.54984 2.57681 2.64496 2.66694 2.67363 2.74016 2.79146 2.81957 2.86012 2.86986 2.88382 2.90801 2.94965 3.07153 3.21633 3.23840 3.26227 3.26727 3.27334 3.27801 3.28921 3.29370 3.30392 3.32143 3.33393 3.36864 3.43762 3.46114 3.46981 3.49514 3.51823 3.54850 3.82960 3.83538 3.86771 3.88682 3.94276 4.04424 4.05596 4.06626 4.07561 4.08767 4.11316 5.10734 5.12839 5.16697 5.17827 5.20836 5.25660 5.36428 5.48258 5.50203 5.52092 5.53738 5.58230 5.71078 5.78359 5.80602 5.83828 5.85403 5.87125 50.03090 50.04035 50.04322 50.05926 50.07527 50.15398 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 -1.130087 0.381891 0.233999 0.418007 0.383925 0.425135 -0.718780 0.347793 -0.685298 0.298280 0.377356 0.239301 -0.654949 0.268090 -0.682846 0.243727 -0.745545 -1.00000 0.3696 -1.4987 -2.0677 2.5804 -70.4389 -50.7149 -52.7704 5.9838 3.6426 -0.9940 -12.4641 7.2598 5.2044 5.9838 3.6426 -0.9940 39.6889 -19.6674 -10.9705 -1.0811 -5.9753 5.4022 -21.5556 4.8937 -18.2306 2.6957 -1020.1280 -411.6511 -316.6937 86.2375 45.4455 -11.6283 -3.9868 9.9927 -1.2880 -212.1211 -225.1287 -126.0852 -11.5392 -6.1396 14.9301 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF50 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2966562 RMSD=3.491e-09 Dipole=0.8366799,0.413264,0.3997618 Quadrupole=4.967187,-1.175282,-3.7919049,0.6688007,2.5033737,-8.1074523 PG=C01 [X(H11O6)] 0 0.6221685254 0.5778481876 -0.9740714674 0 0.4460797669 1.6461061895 0.5097601643 0 1.186214267 1.0677765212 -1.5785962958 0 -1.0449108812 0.7448145118 -0.9069670818 0 0.6297537201 -1.0269458636 -1.9218338322 0 1.2074461769 -0.4638192827 0.0369243408 0 -1.1941718164 -0.5543585366 1.8225367717 0 -1.6295343781 -0.2555951575 1.0021408921 0 0.2065522072 2.0710158043 1.366374296 0 -0.2497761884 1.3493309715 1.8271398225 0 -0.359661476 -0.9506018093 1.5097247913 0 2.0387114192 -0.7982729673 1.3257260252 0 0.8236045208 -1.9512235095 -2.1986051143 0 1.1530304163 -2.324959717 -1.3729222401 0 -1.9854703367 0.8682498427 -0.5900653182 0 -1.9245221728 1.6997221009 -0.1064364538 0 1.4028768803 -1.192620864 0.7226524571 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:.6222,.5778,-.9741;.4461,1.6461,.5098;1.1862,1.0678,-1.5786;-1.0449,.7448,-.907;.6298,-1.0269,-1.9218;1.2074,-.4638,.0369;-1.1942,-.5544,1.8225;-1.6295,-.2556,1.0021;.2066,2.071,1.3664;-.2498,1.3493,1.8271;-.3597,-.9506,1.5097;2.0387,-.7983,1.3257;.8236,-1.9512,-2.1986;1.153,-2.325,-1.3729;-1.9855,.8682,-.5901;-1.9245,1.6997,-.1064;1.4029,-1.1926,.7227; 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/ CONF50 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 30 289.2959081696 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) -0.0154548247 0.000000 1.836828 0.000000 0.961055 2.289868 0.000000 1.676763 2.245550 2.352299 0.000000 1.863780 3.618231 2.194384 2.640756 0.000000 1.565162 2.292387 2.226240 2.724856 2.118389 0.000000 3.521648 3.042343 4.457047 3.026602 4.191701 2.994057 0.000000 3.109696 2.857811 4.042271 2.233226 3.774784 3.003907 0.975628 0.000000 2.807129 0.985753 3.261760 2.914284 4.537486 3.032262 3.010432 2.986134 0.000000 3.033522 1.519138 3.706802 2.910845 4.524938 2.935282 2.125074 2.271595 0.970242 0.000000 3.077238 2.896902 4.000164 3.030578 3.572165 2.204977 0.975329 1.534032 3.077551 2.324332 0.000000 3.031398 3.029400 3.555837 4.107890 3.547407 1.569672 3.279916 3.722262 3.404597 3.178175 2.410239 0.000000 2.817137 4.518689 3.103266 3.525379 0.984109 2.712434 4.710864 4.374680 5.410013 5.315301 4.019089 3.902139 0.000000 2.977783 4.451251 3.399127 3.804152 1.503317 2.335481 4.342274 4.203078 5.265374 5.070372 3.533660 3.224578 0.964340 0.000000 2.651712 2.779768 3.328151 1.000158 3.493533 3.515998 2.910432 1.981121 3.174786 3.014457 3.218788 4.758318 4.292753 4.545288 0.000000 2.914966 2.449965 3.499041 1.525259 4.153879 3.809290 3.055361 2.266986 2.616966 2.581911 3.476346 4.898805 5.025811 5.222392 0.963825 0.000000 2.573507 3.003191 3.232968 3.521503 2.760159 1.019592 2.891675 3.186165 3.535095 3.226867 1.945404 0.960986 3.073236 2.395005 4.177477 4.486047 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:-.5138,.6616,-1.0121;1.1777,.024,-1.3384;-.824,1.0103,-1.8522;.3734,1.5501,.0992;-2.1427,.7771,-.1138;-.8147,-.8092,-.5694;1.3022,-.942,1.5438;1.1763,.0251,1.5194;2.0915,-.3436,-1.299;2.115,-.7265,-.4078;.4825,-1.2914,1.1472;-.5952,-2.3554,-.7278;-2.9971,.5387,.3125;-2.8694,-.405,.4646;1.0666,1.8495,.755;1.8773,1.7612,.2412;-.9439,-1.7092,-.1079; 2.0418664 1.2450565 1.1273421 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= 2.34D-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 -458.300495044528 -458.315750137052 -0.015255092524 -458.315883978207 -0.000133841156 -458.316035289601 -0.000151311393 -458.316065360035 -0.000030070435 -458.316066084023 -0.000000723987 -458.316066333427 -0.000000249404 -458.316066339406 -0.000000005979 -458.316066339622 -0.000000000216 -458.316066339709 -0.000000000087 -458.316066340 10 4.567753350389e+02 -1.673342088901e+03 4.689702341779e+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. PT807.700S Tue Jul 18 13:36:09 2023 -18.97164 -18.96283 -18.96174 -18.95627 -18.95256 -18.91661 -0.86165 -0.85206 -0.84375 -0.84081 -0.83654 -0.76725 -0.38392 -0.36737 -0.36626 -0.35736 -0.35213 -0.27962 -0.25593 -0.24690 -0.24165 -0.23137 -0.22101 -0.17217 -0.16598 -0.15588 -0.15349 -0.15074 -0.12429 -0.12227 0.14268 0.17740 0.19015 0.20497 0.22406 0.23038 0.24684 0.25376 0.25618 0.27985 0.28866 0.29582 0.29705 0.30504 0.31947 0.32433 0.33868 0.34464 0.35067 0.35905 0.36278 0.37397 0.38011 0.38441 0.39666 0.40009 0.41945 0.42762 0.44955 0.46299 0.48052 0.51766 0.53529 0.55577 0.58890 0.61186 0.62700 0.63814 0.65010 0.65219 0.66711 0.67491 0.69344 0.69616 0.71215 0.72457 0.74922 0.75545 0.77747 0.77931 0.83008 0.83644 0.84588 0.87877 0.89372 0.91117 0.91742 0.95422 0.96556 0.97913 0.99103 0.99992 1.01497 1.03165 1.04007 1.04297 1.05640 1.06518 1.07772 1.08028 1.09292 1.09838 1.10461 1.11586 1.13741 1.15199 1.15729 1.16715 1.17233 1.17944 1.19427 1.20075 1.21004 1.22550 1.23515 1.23994 1.25265 1.27561 1.28722 1.31145 1.32402 1.33039 1.34589 1.35708 1.39345 1.40032 1.41781 1.42756 1.45236 1.46847 1.50148 1.51008 1.52189 1.54102 1.55938 1.59320 1.61865 1.62857 1.65081 1.66303 1.67088 1.69644 1.70753 1.72624 1.74510 1.74978 1.78527 1.81621 1.82599 1.84242 1.97871 2.03114 2.05530 2.08372 2.10855 2.12891 2.17379 2.23077 2.25529 2.30613 2.33323 2.50627 2.61172 2.79318 2.81231 2.85038 2.88937 2.90714 2.92999 2.93858 2.97690 3.02976 3.05599 3.13843 3.22014 3.22871 3.24681 3.28101 3.30894 3.32399 3.35357 3.36095 3.41305 3.42402 3.47857 3.48950 3.50046 3.54273 3.56282 3.57242 3.57842 3.58411 3.59884 3.60530 3.63134 3.64094 3.66351 3.68376 3.69574 3.71009 3.72844 3.76258 3.78328 3.92976 3.98601 4.01029 4.04684 4.09505 4.14010 4.15909 4.18732 4.21857 4.22484 4.24472 4.27015 4.27997 4.30535 4.33204 4.34437 4.40298 4.42479 4.46984 4.48531 4.49765 4.57914 4.59829 4.79513 4.81104 4.83746 4.86935 4.90890 4.93891 4.98729 5.02969 5.06078 5.10268 5.15686 5.16090 5.16574 5.17074 5.17281 5.18629 5.19495 5.22875 5.27256 5.31175 5.32872 5.33780 5.34924 5.36585 5.37606 5.39316 5.41350 5.42033 5.43554 5.45018 5.47222 5.48162 5.50717 5.53338 5.54661 5.55635 5.56777 5.57517 5.59296 5.61564 5.62091 5.65692 5.66677 5.68174 5.70042 5.72030 5.75074 5.75909 5.76110 5.77629 5.78545 5.81493 5.83444 5.84801 5.86507 5.89050 5.94843 6.02309 6.07970 6.13503 6.99595 7.08321 7.11554 7.13485 7.14482 7.16382 7.16851 7.18791 7.20864 7.22182 7.31032 14.48876 14.49053 14.49844 14.49974 14.50722 14.51981 14.52232 14.53374 14.54750 14.56227 14.56945 14.57378 14.59024 14.60138 14.60398 14.61437 14.66555 14.72957 14.76955 14.78830 14.79838 14.82717 14.83882 14.86492 15.17401 15.18543 15.23447 15.24530 15.25638 15.26507 50.14857 50.17322 50.18254 50.19351 50.19566 50.29531 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 -1.123814 0.437824 0.181604 0.451683 0.438468 0.565817 -0.718065 0.331501 -0.749785 0.299462 0.377311 0.204374 -0.700067 0.255893 -0.675647 0.214962 -0.791523 -1.00000 0.3629 -1.4130 -1.8385 2.3469 -69.1114 -50.2341 -52.2194 5.4638 3.3589 -0.9385 -11.9231 6.9542 4.9689 5.4638 3.3589 -0.9385 38.0908 -19.1843 -10.5585 -1.4797 -5.4253 5.5947 -19.9815 4.9263 -16.6584 2.5827 -1001.0265 -409.5444 -314.0555 79.3075 41.6106 -12.1396 -2.9035 9.2932 -0.8981 -209.2779 -221.0696 -124.2913 -11.5494 -5.8287 13.7832 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF50 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3160663 RMSD=3.911e-09 Dipole=0.7545829,0.3642464,0.3879708 Quadrupole=4.6067183,-1.1447538,-3.4619644,0.7497353,2.4501689,-7.6733434 PG=C01 [X(H11O6)] 0 0.6221685254 0.5778481876 -0.9740714674 0 0.4460797669 1.6461061895 0.5097601643 0 1.186214267 1.0677765212 -1.5785962958 0 -1.0449108812 0.7448145118 -0.9069670818 0 0.6297537201 -1.0269458636 -1.9218338322 0 1.2074461769 -0.4638192827 0.0369243408 0 -1.1941718164 -0.5543585366 1.8225367717 0 -1.6295343781 -0.2555951575 1.0021408921 0 0.2065522072 2.0710158043 1.366374296 0 -0.2497761884 1.3493309715 1.8271398225 0 -0.359661476 -0.9506018093 1.5097247913 0 2.0387114192 -0.7982729673 1.3257260252 0 0.8236045208 -1.9512235095 -2.1986051143 0 1.1530304163 -2.324959717 -1.3729222401 0 -1.9854703367 0.8682498427 -0.5900653182 0 -1.9245221728 1.6997221009 -0.1064364538 0 1.4028768803 -1.192620864 0.7226524571