Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF2 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:-1.2915,.2917,.4159;-1.4209,.6226,-1.3351;-2.176,.4739,.7361;-.228,1.4931,.2462;-.618,-1.1877,-.4181;1.6624,-.4212,1.2697;.0018,-1.0263,2.2824;-.5288,-.4499,1.6541;-1.2538,.6964,-2.3028;-.736,-.0997,-2.4515;.0257,-1.8584,1.8036;1.7615,.6938,.2511;.0247,-1.8037,-.8252;.8673,-1.3841,-.6004;.5215,2.0775,-.0793;.381,2.0342,-1.0299;2.1922,-.1437,.5068; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187230/Gau-9479.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187230/" 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/ CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 12 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 15 17 14 16 1.7867 0.9581 1.6135 1.8269 1.6324 0.9847 1.0045 0.9789 2.0369 0.9694 1.0043 0.9603 0.9612 1.8871 0.9758 0.9678 0.9618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 1 7 6 6 8 2 15 5 4 4 12 6 1 1 1 1 1 1 1 1 1 1 2 4 5 6 7 7 7 9 12 13 15 15 15 17 3 4 5 8 4 5 8 5 8 8 9 15 13 17 8 11 11 10 17 14 12 16 16 12 103.0262 78.8574 74.2942 149.4641 120.1326 130.307 105.3244 108.1757 96.3198 78.8197 164.71 163.5404 160.2993 157.1989 87.087 89.3878 101.4524 100.454 164.8323 101.6593 90.3984 100.6658 103.6493 102.1594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 8 8 7 7 12 12 -1 -2 176.2413 estimate D2E/DX2|estimate D2E/DX2 190.2798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 8 2 3 5 8 2 3 4 8 2 2 3 3 4 4 5 5 1 1 1 1 17 17 7 17 17 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 6 6 6 12 12 12 2 2 2 2 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 15 15 13 7 7 17 15 15 17 9 9 9 9 15 15 15 15 13 13 13 13 6 11 6 11 6 11 6 11 10 12 16 14 8 11 12 4 16 6 -170.4293 70.9118 -41.7717 -12.5953 -48.0325 -146.7345 21.1708 101.4431 92.0073 -174.0648 19.6818 -73.3684 44.6198 -44.2201 -161.0404 110.1197 -36.0319 -124.8719 70.9317 -17.9082 33.709 -60.8681 43.1036 8.5726 -33.9513 67.5486 63.5355 -1.8789 -102.9573 -32.9212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 294.7689156100 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= 3.73D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00161 0.00238 0.00445 0.00515 0.00694 0.01501 0.02064 0.02720 0.03019 0.03760 0.03995 0.04501 0.04852 0.05211 0.06368 0.06409 0.06747 0.07547 0.07930 0.08056 0.08847 0.09589 0.09958 0.10313 0.11799 0.13773 0.16158 0.16981 0.17702 0.19168 0.20593 0.24341 0.29456 0.44072 0.44986 0.50047 0.51253 0.51839 0.52857 0.54490 0.55206 0.55473 0.56434 0.57124 -2.08756809e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.41776 1.81625 3.26853 3.48090 3.05776 1.86873 1.88043 1.85677 3.66957 1.84433 1.91619 1.81786 1.82883 3.60787 1.84880 1.83997 1.82898 1.85166 1.30562 1.25659 2.55201 2.15327 2.30424 1.86484 1.79505 1.62430 1.40538 2.83741 2.79073 2.80434 2.76930 1.58696 1.77524 1.80315 1.74947 2.82920 1.78171 1.59537 1.75199 1.85994 1.78922 3.04820 3.25586 -3.02016 1.15131 -0.75636 -0.10818 -0.77048 -2.50708 0.39923 1.81246 1.28858 2.95902 0.08259 -1.50574 0.51078 -1.25877 -2.89020 1.62345 -0.67440 -2.44394 1.11609 -0.65345 0.68849 -1.13129 0.73840 0.54809 -0.47704 1.33462 1.10908 0.12260 -1.64483 -0.69036 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00001 -0.00028 -0.00075 -0.00103 0.00001 0.00005 0.00004 -0.00067 0.00003 0.00021 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00039 -0.00021 0.00013 0.00036 -0.00027 -0.00012 -0.00003 0.00024 0.00073 0.00001 -0.00007 0.00025 0.00013 0.00038 -0.00052 0.00052 0.00014 -0.00006 -0.00011 -0.00016 -0.00037 0.00002 0.00004 0.00009 -0.00001 -0.00050 0.00168 0.00194 0.00164 0.00114 -0.00089 -0.00033 -0.00092 -0.00074 -0.00014 -0.00053 0.00016 -0.00057 0.00047 0.00004 0.00022 -0.00022 0.00019 -0.00024 0.00030 -0.00014 -0.00158 0.00068 0.00065 0.00031 -0.00083 -0.00076 0.00113 -0.00026 -0.00017 0.00026 0.00031 -0.00001 -0.00047 0.00096 0.00003 -0.00002 0.00005 -0.00007 0.00029 -0.00001 -0.00000 -0.00001 0.00000 0.00063 -0.00005 0.00002 -0.00001 -0.00012 0.00007 -0.00023 0.00005 0.00008 0.00005 -0.00000 -0.00020 0.00019 0.00005 0.00008 -0.00013 0.00027 -0.00010 -0.00016 -0.00005 0.00001 0.00004 -0.00009 -0.00005 0.00003 0.00001 0.00004 0.00008 0.00016 0.00010 0.00004 -0.00007 0.00009 -0.00053 -0.00025 -0.00014 -0.00039 -0.00030 0.00011 -0.00026 0.00003 -0.00022 0.00038 0.00045 -0.00029 -0.00023 -0.00009 -0.00003 -0.00035 -0.00029 -0.00020 0.00026 0.00031 0.00023 0.00008 0.00005 -0.00012 0.00060 0.00058 -0.00058 0.00031 -0.00000 -0.00075 0.00021 -0.00100 -0.00001 0.00010 -0.00004 -0.00038 0.00002 0.00020 -0.00002 0.00003 0.00061 -0.00006 0.00002 0.00001 -0.00051 -0.00014 -0.00010 0.00041 -0.00019 -0.00007 -0.00003 0.00004 0.00092 0.00006 0.00001 0.00012 0.00040 0.00028 -0.00068 0.00046 0.00015 -0.00002 -0.00020 -0.00021 -0.00035 0.00004 0.00009 0.00017 0.00016 -0.00040 0.00172 0.00188 0.00173 0.00062 -0.00114 -0.00047 -0.00131 -0.00104 -0.00002 -0.00079 0.00018 -0.00078 0.00086 0.00049 -0.00007 -0.00044 0.00010 -0.00027 -0.00006 -0.00043 -0.00178 0.00094 0.00096 0.00054 -0.00075 -0.00071 0.00102 0.00035 0.00041 -0.00032 3.41806 1.81625 3.26778 3.48111 3.05675 1.86872 1.88053 1.85673 3.66919 1.84435 1.91639 1.81784 1.82885 3.60847 1.84874 1.83999 1.82899 1.85114 1.30548 1.25650 2.55242 2.15308 2.30417 1.86481 1.79509 1.62522 1.40544 2.83742 2.79085 2.80474 2.76958 1.58628 1.77571 1.80329 1.74944 2.82899 1.78150 1.59502 1.75202 1.86003 1.78938 3.04836 3.25546 -3.01844 1.15319 -0.75463 -0.10756 -0.77162 -2.50755 0.39792 1.81142 1.28856 2.95824 0.08277 -1.50652 0.51163 -1.25828 -2.89027 1.62301 -0.67430 -2.44421 1.11603 -0.65387 0.68671 -1.13035 0.73936 0.54864 -0.47779 1.33391 1.11010 0.12295 -1.64442 -0.69068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.001389 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.043676e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 12 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 15 17 14 16 1.8086 0.9611 1.7296 1.842 1.6181 0.9889 0.9951 0.9826 1.9419 0.976 1.014 0.962 0.9678 1.9092 0.9783 0.9737 0.9679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 1 7 6 6 8 2 15 5 4 4 12 6 1 1 1 1 1 1 1 1 1 1 2 4 5 6 7 7 7 9 12 13 15 15 15 17 3 4 5 8 4 5 8 5 8 8 9 15 13 17 8 11 11 10 17 14 12 16 16 12 106.092 74.8066 71.9974 146.2195 123.3733 132.0235 106.8473 102.8486 93.0655 80.5225 162.5717 159.897 160.6769 158.6691 90.9262 101.714 103.3127 100.237 162.101 102.0846 91.408 100.3814 106.5667 102.5145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 8 7 12 -1 174.649 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 3 4 5 8 2 3 5 8 2 3 4 8 2 2 3 3 4 4 5 5 1 1 1 1 17 17 7 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 6 6 6 12 12 2 2 2 2 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 15 15 13 7 7 17 15 15 9 9 9 9 15 15 15 15 13 13 13 13 6 11 6 11 6 11 6 11 10 12 16 14 8 11 12 4 16 -173.0426 65.9655 -43.3363 -6.198 -44.1452 -143.6452 22.8741 103.8462 73.8302 169.5396 4.732 -86.2726 29.2653 -72.1219 -165.5961 93.0168 -38.64 -140.0272 63.9473 -37.4399 39.4475 -64.8183 42.3074 31.4034 -27.3323 76.4684 63.5458 7.0246 -94.2418 -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) -0.0162437580 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:-1.2915,.2917,.4159;-1.4209,.6226,-1.3351;-2.176,.474,.7361;-.228,1.4931,.2462;-.618,-1.1877,-.4181;1.6624,-.4212,1.2697;.0018,-1.0263,2.2824;-.5288,-.4499,1.6541;-1.2538,.6964,-2.3027;-.736,-.0997,-2.4515;.0257,-1.8584,1.8036;1.7615,.6938,.2511;.0247,-1.8037,-.8252;.8673,-1.3841,-.6004;.5215,2.0775,-.0793;.381,2.0342,-1.0299;2.1922,-.1437,.5068; 0.000000 1.786693 0.000000 0.958150 2.209535 0.000000 1.613477 2.163648 2.252444 0.000000 1.826949 2.182383 2.553530 2.789271 0.000000 3.156372 4.169078 3.977344 2.878473 2.938728 0.000000 2.625562 4.222461 3.063459 3.247527 2.775329 2.036943 0.000000 1.632422 3.298687 2.099901 2.418259 2.201364 2.224807 1.004266 0.000000 2.748847 0.984717 3.183436 2.860778 2.739701 4.745033 5.056417 4.182810 0.000000 2.946817 1.495673 3.544451 3.173743 2.309243 4.438836 4.879816 4.125696 0.961193 0.000000 2.878148 4.254346 3.380387 3.704425 2.408288 2.242666 0.960323 1.521101 5.002589 4.666816 0.000000 3.083726 3.556492 3.973283 2.143991 3.106368 1.513437 3.190764 2.919146 3.951449 3.764498 3.454987 0.000000 2.768286 2.869975 3.531043 3.475736 0.978897 2.996990 3.203370 2.878497 3.173040 2.475368 2.629310 3.226832 0.000000 2.915693 3.130828 3.807850 3.192849 1.509210 2.248691 3.031043 2.811433 3.424172 2.765284 2.590828 2.417063 0.967767 0.000000 2.592508 2.732509 3.242291 1.004525 3.474828 3.060195 3.934593 3.239633 3.162705 3.456704 4.391180 1.887131 3.983320 3.517569 0.000000 2.814925 2.309277 3.477237 1.513891 3.428232 3.599809 4.525617 3.768533 2.466299 2.796854 4.827741 2.311510 3.859844 3.479247 0.961847 0.000000 3.511997 4.127287 4.417611 2.933295 3.137298 0.969392 2.954563 2.968798 4.524848 4.162745 3.052210 0.975840 3.037808 2.126049 2.840475 3.222528 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:-.3622,-.4476,1.2692;-1.9451,-.4784,.4411;-.5742,-.754,2.1519;-.5443,1.1092,.8866;-.0943,-1.3864,-.2751;1.9114,.7411,-.5694;2.2438,-.5542,.9671;1.2681,-.4634,1.187;-2.6687,-.4505,-.2262;-2.2193,-.8292,-.9867;2.2313,-1.2829,.3419;.6726,1.5747,-.8162;.1285,-1.5816,-1.2081;.4958,-.7361,-1.5025;-.7233,1.9652,.3923;-1.518,1.7269,-.0943;1.4215,1.1661,-1.2899; 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0.000000 1.808598 0.000000 0.961118 2.271213 0.000000 1.729629 2.150111 2.396724 0.000000 1.842011 2.145878 2.585938 2.793133 0.000000 3.186444 4.130137 4.014376 2.882282 2.909334 0.000000 2.625337 4.213630 3.085079 3.208838 2.861660 1.941853 0.000000 1.618096 3.279344 2.107945 2.430881 2.242696 2.205142 1.014003 0.000000 2.767980 0.988887 3.254964 2.784886 2.677024 4.645852 5.017900 4.141593 0.000000 2.955550 1.501547 3.589410 3.114631 2.220281 4.329688 4.838340 4.075585 0.967773 0.000000 2.957769 4.415014 3.402739 3.832028 2.683962 2.335528 0.961969 1.550099 5.169813 4.847784 0.000000 3.184269 3.535513 4.089538 2.174534 3.066274 1.524301 3.129039 2.936914 3.838205 3.641856 3.612141 0.000000 2.788240 2.763700 3.566237 3.435599 0.982558 3.005273 3.372367 2.974796 3.000277 2.261448 3.054332 3.140370 0.000000 2.973371 3.103239 3.871226 3.185112 1.521192 2.231059 3.102872 2.864178 3.330676 2.650993 2.932099 2.335571 0.973668 0.000000 2.685951 2.665169 3.375985 0.995081 3.414381 3.070793 3.882403 3.249326 2.999294 3.310882 4.520895 1.909200 3.853140 3.435407 0.000000 2.868385 2.196887 3.556735 1.507989 3.333994 3.631715 4.479804 3.758483 2.249180 2.624232 4.982171 2.373930 3.682030 3.395980 0.967856 0.000000 3.562928 4.084936 4.477051 2.948294 3.070738 0.975979 2.872992 2.955712 4.404710 4.026439 3.183803 0.978344 2.958325 2.033300 2.856064 3.271499 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:-.2851,-.6887,1.2817;-1.8975,-.5227,.4794;-.4493,-1.1253,2.122;-.4959,1.0102,1.0349;-.1356,-1.3367,-.4361;1.8985,.7404,-.5467;2.3001,-.5527,.8451;1.3209,-.6034,1.1035;-2.6062,-.3369,-.1847;-2.1754,-.657,-.9901;2.4358,-1.3555,.3327;.6586,1.6126,-.7066;-.0684,-1.359,-1.4161;.3994,-.5267,-1.6073;-.7241,1.8679,.5849;-1.5544,1.6224,.1524;1.383,1.212,-1.2282; 2.0382862 1.3715387 1.2849765 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -1.12538141e-01 -4.09779906e-01 1.88629957e-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 -0.001330718 -0.000972071 -0.001483813 -0.000808382 0.000125122 0.003947869 -0.003093163 0.000370735 0.001345011 -0.000660607 0.000522818 0.000665962 -0.002937769 0.002024555 0.001754592 -0.001242866 -0.000814809 0.004208851 0.003457988 0.001287450 0.001451181 -0.001654269 0.000825694 0.000011968 0.000005197 0.003165608 -0.002151043 0.001809209 -0.003923499 -0.002080166 -0.000508317 -0.004126941 -0.000265474 -0.000395504 0.003690917 -0.000342838 -0.000548883 -0.001879576 -0.002359930 0.004454960 0.000805536 0.000543623 0.003097549 -0.000001136 0.001306216 -0.000898636 0.001679986 -0.003877425 0.001254213 -0.002780389 -0.002674585 0.004454960 0.002143054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300783019392 -458.300783399449 -0.000000380056 -458.300783369400 0.000000030049 -458.300783417673 -0.000000048273 -458.300783417874 -0.000000000201 -458.300783417957 -0.000000000083 -458.300783417961 -0.000000000004 -458.300783418 7 4.568454248105e+02 -1.686315581804e+03 4.753986044900e+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) PT6084.900S Tue Jul 18 13:22:18 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 -1.151676 0.385184 0.242017 0.417579 0.349717 0.302190 -0.686425 0.429001 -0.661901 0.260933 0.240544 0.378452 -0.676967 0.311955 -0.720017 0.272768 -0.693355 -1.00000 -18.96798 -18.96163 -18.96040 -18.96007 -18.95589 -18.91699 -0.86284 -0.85381 -0.84798 -0.84493 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35788 -0.28361 -0.25554 -0.25141 -0.24170 -0.23358 -0.21956 -0.16873 -0.16366 -0.15840 -0.15485 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19587 0.21240 0.22551 0.24367 0.25121 0.25721 0.25878 0.28625 0.29407 0.29772 0.31347 0.31966 0.32268 0.33877 0.34538 0.34983 0.35548 0.36322 0.36885 0.37936 0.38985 0.39199 0.40076 0.40196 0.42101 0.42922 0.45192 0.46573 0.52583 0.54021 0.56322 0.57503 0.60712 0.65613 0.66995 0.67365 0.68057 0.68399 0.70585 0.73283 0.74670 0.75648 0.78505 0.79937 1.07615 1.09427 1.10892 1.12352 1.13014 1.14849 1.15564 1.16143 1.17092 1.17998 1.19013 1.19141 1.20827 1.22989 1.24650 1.25832 1.26869 1.32966 1.36712 1.40462 1.40882 1.42797 1.43298 1.46233 1.47084 1.50814 1.53050 1.53991 1.54591 1.57987 1.59116 1.61648 1.61842 1.67691 1.70093 1.70983 1.72297 1.75380 1.77320 1.79781 1.84439 1.88310 1.89431 1.92498 1.95574 1.97234 2.07185 2.18407 2.20561 2.22291 2.25926 2.33876 2.39298 2.42425 2.46796 2.57552 2.59518 2.64731 2.68579 2.73000 2.73984 2.80110 2.81937 2.84953 2.86668 2.88867 2.93128 2.95293 3.07074 3.21862 3.25594 3.26498 3.27080 3.27384 3.28321 3.28648 3.30141 3.31242 3.31376 3.32577 3.37544 3.39225 3.46829 3.47829 3.50454 3.52416 3.55481 3.82245 3.85087 3.85898 3.87468 3.93061 4.04089 4.06040 4.06846 4.08172 4.08326 4.11901 5.14408 5.15628 5.16870 5.18913 5.20973 5.24653 5.33428 5.49335 5.52453 5.53950 5.55074 5.59083 5.75312 5.76737 5.79837 5.82759 5.84004 5.87551 50.03598 50.04263 50.04911 50.05902 50.07589 50.16974 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 -1.145193 0.376133 0.244527 0.381333 0.342941 0.350883 -0.710959 0.429565 -0.672615 0.282135 0.233425 0.364806 -0.686244 0.331161 -0.695101 0.290224 -0.717019 -1.00000 1.31076185e-01 -5.68954352e-01 2.88456304e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3332 -1.4461 0.7332 1.6553 -63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623 -7.1244 2.0989 5.0255 -4.4474 -0.2650 -3.4623 20.6649 -14.5327 12.2704 2.8507 -3.1447 -9.1951 -14.7163 -1.7379 6.9805 10.5272 -858.2641 -428.5319 -321.1981 -37.4559 -29.4476 -10.4468 -29.4260 1.5766 -14.4950 -170.6583 -182.8766 -140.4124 16.0926 15.1422 -1.3923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007834 2.543E-9 2.283E-5 1.7983355,1.1566131,-2.9549485,0.6923907,-5.708613,-0.323937 C01 [X(H11O6)] -0.4951801 -0.3508406 0.2362299 0.000014992 0.000012991 0.000066474 0.000010107 0.000022795 -0.000034404 0.000001964 0.000003169 -0.000015612 -0.000043928 -0.000009347 -0.000009191 0.000070843 -0.000010260 -0.000038004 -0.000003893 0.000012321 -0.000011087 -0.000008120 -0.000020720 0.000006526 0.000007667 0.000000620 0.000004746 -0.000017769 -0.000014916 0.000012514 0.000003524 0.000001179 -0.000000417 -0.000007503 0.000004250 0.000007541 0.000051604 -0.000047499 0.000023745 -0.000039145 -0.000003973 0.000004051 -0.000002219 0.000003412 0.000003177 -0.000005600 0.000013567 -0.000018432 -0.000002606 0.000007415 0.000005457 -0.000029917 0.000024997 -0.000007085 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:-1.3698,.2359,.4509;-1.4104,.6373,-1.3121;-2.2625,.3781,.7772;-.2164,1.5089,.2492;-.6013,-1.1626,-.4693;1.6346,-.4588,1.254;.0728,-.9396,2.3029;-.5337,-.4483,1.6556;-1.1537,.7486,-2.2605;-.6543,-.0685,-2.4005;-.0477,-1.8631,2.0618;1.7791,.6456,.2133;.0504,-1.6859,-.9858;.898,-1.3322,-.6623;.5273,2.043,-.1405;.3085,1.9858,-1.0816;2.1643,-.2159,.4711; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF2 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:-1.3698,.2359,.4509;-1.4104,.6373,-1.3121;-2.2625,.3781,.7772;-.2164,1.5089,.2492;-.6013,-1.1626,-.4693;1.6346,-.4588,1.254;.0728,-.9396,2.3029;-.5337,-.4483,1.6556;-1.1537,.7486,-2.2605;-.6543,-.0685,-2.4005;-.0477,-1.8631,2.0618;1.7791,.6456,.2133;.0504,-1.6859,-.9858;.898,-1.3322,-.6623;.5272,2.043,-.1405;.3085,1.9858,-1.0816;2.1643,-.2159,.4711; Optimization acidity/ CONF2 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/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 6 7 7 9 12 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 15 17 14 16 1.8086 0.9611 1.7296 1.842 1.6181 0.9889 0.9951 0.9826 1.9419 0.976 1.014 0.962 0.9678 1.9092 0.9783 0.9737 0.9679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 2 3 3 3 4 4 5 1 1 1 7 6 6 8 2 15 5 4 4 12 6 1 1 1 1 1 1 1 1 1 1 2 4 5 6 7 7 7 9 12 13 15 15 15 17 3 4 5 8 4 5 8 5 8 8 9 15 13 17 8 11 11 10 17 14 12 16 16 12 106.092 74.8066 71.9974 146.2195 123.3733 132.0235 106.8473 102.8486 93.0655 80.5225 162.5717 159.897 160.6769 158.6691 90.9262 101.714 103.3127 100.237 162.101 102.0846 91.408 100.3814 106.5667 102.5145 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 8 8 7 7 12 12 -1 -2 174.649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.547 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3 4 5 8 2 3 5 8 2 3 4 8 2 2 3 3 4 4 5 5 1 1 1 1 17 17 7 17 17 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 4 5 6 6 6 12 12 12 2 2 2 2 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 9 15 15 13 7 7 17 15 15 17 9 9 9 9 15 15 15 15 13 13 13 13 6 11 6 11 6 11 6 11 10 12 16 14 8 11 12 4 16 6 -173.0426 65.9655 -43.3363 -6.198 -44.1452 -143.6452 22.8741 103.8462 73.8302 169.5396 4.732 -86.2726 29.2653 -72.1219 -165.5961 93.0168 -38.64 -140.0272 63.9473 -37.4399 39.4475 -64.8183 42.3074 31.4034 -27.3323 76.4684 63.5458 7.0246 -94.2418 -39.5548 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00042 0.00059 0.00075 0.00082 0.00090 0.00257 0.00377 0.00461 0.00625 0.00680 0.00768 0.00928 0.01036 0.01116 0.01274 0.01532 0.01872 0.02054 0.02402 0.02447 0.02763 0.03096 0.03390 0.03684 0.04560 0.05974 0.08179 0.08645 0.09739 0.10001 0.12644 0.15817 0.16520 0.21130 0.36548 0.40957 0.45086 0.46251 0.47232 0.47501 0.49025 0.51338 0.51817 0.53687 0.53736 Angle between quadratic step and forces= 63.49 degrees. 1 2 3 0.00196140 0.00000444 0.00000000 0.00000854 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 3.41776 1.81625 3.26853 3.48090 3.05776 1.86873 1.88043 1.85677 3.66957 1.84433 1.91619 1.81786 1.82883 3.60787 1.84880 1.83997 1.82898 1.85166 1.30562 1.25659 2.55201 2.15327 2.30424 1.86484 1.79505 1.62430 1.40538 2.83741 2.79073 2.80434 2.76930 1.58696 1.77524 1.80315 1.74947 2.82920 1.78171 1.59537 1.75199 1.85994 1.78922 3.04820 3.25586 -3.02016 1.15131 -0.75636 -0.10818 -0.77048 -2.50708 0.39923 1.81246 1.28858 2.95902 0.08259 -1.50574 0.51078 -1.25877 -2.89020 1.62345 -0.67440 -2.44394 1.11609 -0.65345 0.68849 -1.13129 0.73840 0.54809 -0.47704 1.33462 1.10908 0.12260 -1.64483 -0.69036 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00461 -0.00001 -0.00354 0.00180 -0.00116 -0.00040 0.00038 -0.00019 -0.00057 0.00003 0.00018 -0.00004 0.00007 0.00331 -0.00022 0.00002 -0.00014 -0.00240 -0.00044 -0.00108 0.00160 -0.00080 0.00097 0.00048 -0.00124 0.00268 0.00101 -0.00061 0.00214 0.00060 0.00154 -0.00111 0.00217 0.00021 -0.00010 -0.00098 -0.00036 -0.00053 0.00040 0.00119 0.00022 -0.00016 -0.00032 0.00330 0.00388 0.00465 0.00060 -0.00498 -0.00194 -0.00584 -0.00423 0.00077 -0.00369 0.00111 -0.00209 0.00265 0.00066 0.00013 -0.00186 0.00061 -0.00137 -0.00121 -0.00320 -0.00557 0.00363 0.00477 0.00244 -0.00041 -0.00029 0.00070 0.00211 0.00175 -0.00238 0.00461 -0.00001 -0.00354 0.00180 -0.00116 -0.00040 0.00038 -0.00019 -0.00057 0.00003 0.00018 -0.00004 0.00007 0.00331 -0.00022 0.00002 -0.00014 -0.00240 -0.00044 -0.00108 0.00160 -0.00081 0.00096 0.00048 -0.00124 0.00267 0.00101 -0.00061 0.00214 0.00060 0.00154 -0.00111 0.00217 0.00021 -0.00010 -0.00098 -0.00036 -0.00053 0.00040 0.00119 0.00022 -0.00016 -0.00032 0.00330 0.00388 0.00465 0.00060 -0.00498 -0.00194 -0.00584 -0.00423 0.00077 -0.00369 0.00111 -0.00209 0.00265 0.00066 0.00013 -0.00186 0.00061 -0.00137 -0.00121 -0.00320 -0.00557 0.00363 0.00477 0.00244 -0.00041 -0.00029 0.00070 0.00211 0.00175 -0.00238 3.42237 1.81624 3.26498 3.48269 3.05660 1.86832 1.88081 1.85658 3.66900 1.84436 1.91637 1.81782 1.82890 3.61118 1.84859 1.83999 1.82885 1.84926 1.30518 1.25551 2.55361 2.15246 2.30521 1.86531 1.79380 1.62697 1.40640 2.83680 2.79286 2.80494 2.77084 1.58585 1.77742 1.80336 1.74936 2.82821 1.78135 1.59484 1.75239 1.86113 1.78944 3.04804 3.25554 -3.01686 1.15519 -0.75171 -0.10758 -0.77546 -2.50902 0.39339 1.80823 1.28935 2.95534 0.08370 -1.50783 0.51343 -1.25810 -2.89007 1.62159 -0.67378 -2.44531 1.11488 -0.65664 0.68292 -1.12766 0.74317 0.55054 -0.47745 1.33433 1.10979 0.12471 -1.64308 -0.69274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000013 0.005025 0.001965 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.590631e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7870318140 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) -0.0162627290 0.000000 1.808598 0.000000 0.961118 2.271213 0.000000 1.729629 2.150111 2.396724 0.000000 1.842011 2.145878 2.585938 2.793133 0.000000 3.186444 4.130137 4.014376 2.882282 2.909334 0.000000 2.625337 4.213630 3.085079 3.208838 2.861660 1.941853 0.000000 1.618096 3.279344 2.107945 2.430881 2.242696 2.205142 1.014003 0.000000 2.767980 0.988887 3.254964 2.784886 2.677024 4.645852 5.017900 4.141593 0.000000 2.955550 1.501547 3.589410 3.114631 2.220281 4.329688 4.838340 4.075585 0.967773 0.000000 2.957769 4.415014 3.402739 3.832028 2.683962 2.335528 0.961969 1.550099 5.169813 4.847784 0.000000 3.184269 3.535513 4.089538 2.174534 3.066274 1.524301 3.129039 2.936914 3.838205 3.641856 3.612141 0.000000 2.788240 2.763700 3.566237 3.435599 0.982558 3.005273 3.372367 2.974796 3.000277 2.261448 3.054332 3.140370 0.000000 2.973371 3.103239 3.871226 3.185112 1.521192 2.231059 3.102872 2.864178 3.330676 2.650993 2.932099 2.335571 0.973668 0.000000 2.685951 2.665169 3.375985 0.995081 3.414381 3.070793 3.882403 3.249326 2.999294 3.310882 4.520895 1.909200 3.853140 3.435407 0.000000 2.868385 2.196887 3.556735 1.507989 3.333994 3.631715 4.479804 3.758483 2.249180 2.624232 4.982171 2.373930 3.682030 3.395980 0.967856 0.000000 3.562928 4.084936 4.477051 2.948294 3.070738 0.975979 2.872992 2.955712 4.404710 4.026439 3.183803 0.978344 2.958325 2.033300 2.856064 3.271499 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:-.2851,-.6887,1.2817;-1.8975,-.5227,.4794;-.4493,-1.1253,2.122;-.4959,1.0102,1.0349;-.1356,-1.3367,-.4361;1.8985,.7404,-.5467;2.3001,-.5527,.8451;1.3209,-.6034,1.1035;-2.6062,-.3369,-.1847;-2.1754,-.657,-.9901;2.4358,-1.3555,.3327;.6586,1.6126,-.7066;-.0684,-1.359,-1.4161;.3994,-.5267,-1.6073;-.7241,1.8679,.5849;-1.5544,1.6224,.1524;1.383,1.212,-1.2282; 2.0382862 1.3715387 1.2849765 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783417957 -458.300783418 1 4.568454262198e+02 -1.686315579011e+03 4.753986002877e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.83D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.89D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.12D-05. 34 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.15D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.422 -0.992 56.815 -0.191 -0.782 55.494 70.631 -1.524 67.206 -0.225 -1.015 68.336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2255S Tue Jul 18 13:27:06 2023 -18.96798 -18.96163 -18.96040 -18.96007 -18.95589 -18.91698 -0.86284 -0.85381 -0.84798 -0.84493 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35788 -0.28361 -0.25554 -0.25141 -0.24170 -0.23358 -0.21956 -0.16873 -0.16366 -0.15840 -0.15485 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19587 0.21240 0.22551 0.24367 0.25121 0.25721 0.25878 0.28625 0.29407 0.29772 0.31347 0.31966 0.32268 0.33877 0.34538 0.34983 0.35548 0.36322 0.36885 0.37936 0.38985 0.39199 0.40076 0.40196 0.42101 0.42922 0.45192 0.46573 0.52583 0.54021 0.56322 0.57503 0.60712 0.65613 0.66995 0.67365 0.68057 0.68399 0.70585 0.73283 0.74670 0.75648 0.78505 0.79937 1.07615 1.09427 1.10892 1.12352 1.13014 1.14849 1.15564 1.16143 1.17092 1.17998 1.19013 1.19141 1.20827 1.22989 1.24650 1.25832 1.26869 1.32966 1.36712 1.40462 1.40882 1.42797 1.43298 1.46233 1.47084 1.50814 1.53050 1.53991 1.54591 1.57987 1.59116 1.61648 1.61842 1.67691 1.70093 1.70983 1.72297 1.75380 1.77320 1.79781 1.84439 1.88310 1.89431 1.92498 1.95574 1.97234 2.07185 2.18407 2.20561 2.22291 2.25926 2.33876 2.39298 2.42425 2.46796 2.57552 2.59518 2.64731 2.68579 2.73000 2.73984 2.80110 2.81937 2.84953 2.86668 2.88867 2.93128 2.95293 3.07074 3.21862 3.25594 3.26498 3.27080 3.27384 3.28321 3.28648 3.30141 3.31242 3.31376 3.32577 3.37544 3.39225 3.46829 3.47829 3.50454 3.52416 3.55481 3.82245 3.85087 3.85898 3.87468 3.93061 4.04089 4.06040 4.06846 4.08172 4.08326 4.11901 5.14408 5.15628 5.16870 5.18913 5.20973 5.24653 5.33428 5.49335 5.52453 5.53950 5.55074 5.59082 5.75312 5.76737 5.79837 5.82759 5.84004 5.87551 50.03598 50.04263 50.04911 50.05902 50.07589 50.16974 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 -1.145193 0.376133 0.244527 0.381333 0.342941 0.350883 -0.710959 0.429565 -0.672616 0.282135 0.233425 0.364807 -0.686244 0.331161 -0.695101 0.290224 -0.717020 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900666 -0.047969 -0.014347 -0.012143 -0.023545 -0.001330 -1.00000 1.31076304e-01 -5.68954193e-01 2.88456396e-01 6.24221241e+01 -9.92223887e-01 5.68148418e+01 -1.90746348e-01 -7.81711666e-01 5.54938706e+01 -4.1699 -0.0004 0.0006 0.0009 2.3339 5.5964 61.5318 64.8842 102.4117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.5312 64.8835 102.4116 112.1457 118.0161 134.8111 165.3656 187.7614 214.8118 236.4617 297.9684 307.1206 334.2908 383.4198 442.4539 460.0217 498.3273 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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 -458.3007834 1.371E-9 2.283E-5 0.1386109 0.1517358 -458.1490477 -458.1481035 -458.2002473 1.7983345,1.1566132,-2.9549477,0.6923911,-5.7086131,-0.3239362 C01 [X(H11O6)] -0.49518 -0.3508405 0.2362301 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-0.0448593 -0.1193484 0.2966216 0.4180878 -0.1139457 0.0794875 -0.1488166 0.5077822 -0.0848331 0.1163877 -0.1145453 0.3004936 -0.7819103 0.1103913 0.0248209 0.104097 -0.7955548 -0.0131904 0.0155047 0.0035705 -0.7409216 0.4309799 0.0855853 0.1067907 0.0503572 0.3221594 0.0459692 0.0629209 0.041331 0.3306755 -0.8432814 -0.0768663 0.088588 -0.0571214 -0.9539882 0.1286026 0.0758946 0.1256698 -0.5998026 0.2963301 0.0392088 -0.0112502 0.0385091 0.346485 -0.0094191 0.0450383 0.0296995 0.2891514 -0.8685438 -0.0605846 -0.0805309 -0.07979 -0.7831074 0.0489783 -0.0999109 0.0640076 -0.7531888 57.4458237|-0.5367296|57.5749812|1.6461768|-3.2478056|59.7100317 0.000015006 0.000012992 0.000066462 0.000010103 0.000022795 -0.000034388 0.000001950 0.000003170 -0.000015606 -0.000043918 -0.000009336 -0.000009197 0.000070839 -0.000010256 -0.000038003 -0.000003906 0.000012311 -0.000011071 -0.000008128 -0.000020712 0.000006509 0.000007680 0.000000608 0.000004762 -0.000017769 -0.000014912 0.000012505 0.000003526 0.000001173 -0.000000421 -0.000007505 0.000004252 0.000007543 0.000051598 -0.000047485 0.000023738 -0.000039134 -0.000003972 0.000004058 -0.000002226 0.000003407 0.000003169 -0.000005610 0.000013553 -0.000018430 -0.000002606 0.000007416 0.000005460 -0.000029901 0.000024996 -0.000007091 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:-1.3698,.2359,.4509;-1.4104,.6373,-1.3121;-2.2625,.3781,.7772;-.2164,1.5089,.2492;-.6013,-1.1626,-.4693;1.6346,-.4588,1.254;.0728,-.9396,2.3029;-.5337,-.4483,1.6556;-1.1537,.7486,-2.2605;-.6543,-.0685,-2.4005;-.0477,-1.8631,2.0618;1.7791,.6456,.2133;.0504,-1.6859,-.9858;.898,-1.3322,-.6623;.5273,2.043,-.1405;.3085,1.9858,-1.0816;2.1643,-.2159,.4711; 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:-1.3698,.2359,.4509;-1.4104,.6373,-1.3121;-2.2625,.3781,.7772;-.2164,1.5089,.2492;-.6013,-1.1626,-.4693;1.6346,-.4588,1.254;.0728,-.9396,2.3029;-.5337,-.4483,1.6556;-1.1537,.7486,-2.2605;-.6543,-.0685,-2.4005;-.0477,-1.8631,2.0618;1.7791,.6456,.2133;.0504,-1.6859,-.9858;.898,-1.3322,-.6623;.5272,2.043,-.1405;.3085,1.9858,-1.0816;2.1643,-.2159,.4711; 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/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7870318140 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) -0.0162627290 0.000000 1.808598 0.000000 0.961118 2.271213 0.000000 1.729629 2.150111 2.396724 0.000000 1.842011 2.145878 2.585938 2.793133 0.000000 3.186444 4.130137 4.014376 2.882282 2.909334 0.000000 2.625337 4.213630 3.085079 3.208838 2.861660 1.941853 0.000000 1.618096 3.279344 2.107945 2.430881 2.242696 2.205142 1.014003 0.000000 2.767980 0.988887 3.254964 2.784886 2.677024 4.645852 5.017900 4.141593 0.000000 2.955550 1.501547 3.589410 3.114631 2.220281 4.329688 4.838340 4.075585 0.967773 0.000000 2.957769 4.415014 3.402739 3.832028 2.683962 2.335528 0.961969 1.550099 5.169813 4.847784 0.000000 3.184269 3.535513 4.089538 2.174534 3.066274 1.524301 3.129039 2.936914 3.838205 3.641856 3.612141 0.000000 2.788240 2.763700 3.566237 3.435599 0.982558 3.005273 3.372367 2.974796 3.000277 2.261448 3.054332 3.140370 0.000000 2.973371 3.103239 3.871226 3.185112 1.521192 2.231059 3.102872 2.864178 3.330676 2.650993 2.932099 2.335571 0.973668 0.000000 2.685951 2.665169 3.375985 0.995081 3.414381 3.070793 3.882403 3.249326 2.999294 3.310882 4.520895 1.909200 3.853140 3.435407 0.000000 2.868385 2.196887 3.556735 1.507989 3.333994 3.631715 4.479804 3.758483 2.249180 2.624232 4.982171 2.373930 3.682030 3.395980 0.967856 0.000000 3.562928 4.084936 4.477051 2.948294 3.070738 0.975979 2.872992 2.955712 4.404710 4.026439 3.183803 0.978344 2.958325 2.033300 2.856064 3.271499 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:-.2851,-.6887,1.2817;-1.8975,-.5227,.4794;-.4493,-1.1253,2.122;-.4959,1.0102,1.0349;-.1356,-1.3367,-.4361;1.8985,.7404,-.5467;2.3001,-.5527,.8451;1.3209,-.6034,1.1035;-2.6062,-.3369,-.1847;-2.1754,-.657,-.9901;2.4358,-1.3555,.3327;.6586,1.6126,-.7066;-.0684,-1.359,-1.4161;.3994,-.5267,-1.6073;-.7241,1.8679,.5849;-1.5544,1.6224,.1524;1.383,1.212,-1.2282; 2.0382862 1.3715387 1.2849765 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783417959 -458.300783418 1 4.568454242593e+02 -1.686315577874e+03 4.753986011122e+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. PT38.600S Tue Jul 18 13:27:11 2023 -18.96798 -18.96163 -18.96040 -18.96007 -18.95589 -18.91699 -0.86284 -0.85381 -0.84798 -0.84493 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35788 -0.28361 -0.25554 -0.25141 -0.24170 -0.23358 -0.21956 -0.16873 -0.16366 -0.15840 -0.15485 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19587 0.21240 0.22551 0.24367 0.25121 0.25721 0.25878 0.28625 0.29407 0.29772 0.31347 0.31966 0.32268 0.33877 0.34538 0.34983 0.35548 0.36322 0.36885 0.37936 0.38985 0.39199 0.40076 0.40196 0.42101 0.42922 0.45192 0.46573 0.52583 0.54021 0.56322 0.57503 0.60712 0.65613 0.66995 0.67365 0.68057 0.68399 0.70585 0.73283 0.74670 0.75648 0.78505 0.79937 1.07615 1.09427 1.10892 1.12352 1.13014 1.14849 1.15564 1.16143 1.17092 1.17998 1.19013 1.19141 1.20827 1.22989 1.24650 1.25832 1.26869 1.32966 1.36712 1.40462 1.40882 1.42797 1.43298 1.46233 1.47084 1.50814 1.53050 1.53991 1.54591 1.57987 1.59116 1.61648 1.61842 1.67691 1.70093 1.70983 1.72297 1.75380 1.77320 1.79781 1.84439 1.88310 1.89431 1.92498 1.95574 1.97234 2.07185 2.18407 2.20561 2.22291 2.25926 2.33876 2.39298 2.42425 2.46796 2.57552 2.59518 2.64731 2.68579 2.73000 2.73984 2.80110 2.81937 2.84953 2.86668 2.88867 2.93128 2.95293 3.07074 3.21862 3.25594 3.26498 3.27080 3.27384 3.28321 3.28648 3.30141 3.31242 3.31376 3.32577 3.37544 3.39225 3.46829 3.47829 3.50454 3.52416 3.55481 3.82245 3.85087 3.85898 3.87468 3.93061 4.04089 4.06040 4.06846 4.08172 4.08326 4.11901 5.14408 5.15628 5.16870 5.18913 5.20973 5.24653 5.33428 5.49335 5.52453 5.53950 5.55074 5.59083 5.75312 5.76737 5.79837 5.82759 5.84004 5.87551 50.03598 50.04263 50.04911 50.05902 50.07589 50.16974 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 -1.145193 0.376133 0.244527 0.381333 0.342941 0.350883 -0.710959 0.429565 -0.672615 0.282135 0.233425 0.364806 -0.686244 0.331161 -0.695101 0.290224 -0.717019 -1.00000 0.3332 -1.4461 0.7332 1.6553 -63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623 -7.1244 2.0989 5.0255 -4.4474 -0.2650 -3.4623 20.6649 -14.5327 12.2704 2.8507 -3.1447 -9.1951 -14.7163 -1.7379 6.9805 10.5272 -858.2641 -428.5319 -321.1981 -37.4559 -29.4476 -10.4468 -29.4260 1.5767 -14.4950 -170.6584 -182.8766 -140.4124 16.0926 15.1422 -1.3923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007834 RMSD=1.712e-09 Dipole=-0.49518,-0.3508406,0.2362297 Quadrupole=1.7983359,1.1566129,-2.9549488,0.6923903,-5.7086129,-0.3239371 PG=C01 [X(H11O6)] 0 -1.3697629044 0.2358649306 0.4509477486 0 -1.4104342065 0.6373377313 -1.3120591932 0 -2.2625492769 0.3780815218 0.7772221669 0 -0.2164122222 1.5089346724 0.249225262 0 -0.601343352 -1.1626200513 -0.4692565991 0 1.6345778355 -0.4587768288 1.2539622409 0 0.0727563371 -0.9396096014 2.3029180087 0 -0.5336614518 -0.4482974345 1.655560085 0 -1.1537063384 0.7485724522 -2.2605397847 0 -0.65426527 -0.0684680908 -2.4004942428 0 -0.0476804378 -1.863062568 2.061847731 0 1.7790791841 0.6456146086 0.2133214044 0 0.050443062 -1.6858946143 -0.9857626293 0 0.8979853321 -1.332214325 -0.6623260739 0 0.5272502737 2.0430315687 -0.1405098461 0 0.3085080351 1.9858301968 -1.0815864485 0 2.1643443561 -0.2159485395 0.4710726938 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:-1.3698,.2359,.4509;-1.4104,.6373,-1.3121;-2.2625,.3781,.7772;-.2164,1.5089,.2492;-.6013,-1.1626,-.4693;1.6346,-.4588,1.254;.0728,-.9396,2.3029;-.5337,-.4483,1.6556;-1.1537,.7486,-2.2605;-.6543,-.0685,-2.4005;-.0477,-1.8631,2.0618;1.7791,.6456,.2133;.0504,-1.6859,-.9858;.898,-1.3322,-.6623;.5272,2.043,-.1405;.3085,1.9858,-1.0816;2.1643,-.2159,.4711; 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/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7870318140 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) -0.0162627290 0.000000 1.808598 0.000000 0.961118 2.271213 0.000000 1.729629 2.150111 2.396724 0.000000 1.842011 2.145878 2.585938 2.793133 0.000000 3.186444 4.130137 4.014376 2.882282 2.909334 0.000000 2.625337 4.213630 3.085079 3.208838 2.861660 1.941853 0.000000 1.618096 3.279344 2.107945 2.430881 2.242696 2.205142 1.014003 0.000000 2.767980 0.988887 3.254964 2.784886 2.677024 4.645852 5.017900 4.141593 0.000000 2.955550 1.501547 3.589410 3.114631 2.220281 4.329688 4.838340 4.075585 0.967773 0.000000 2.957769 4.415014 3.402739 3.832028 2.683962 2.335528 0.961969 1.550099 5.169813 4.847784 0.000000 3.184269 3.535513 4.089538 2.174534 3.066274 1.524301 3.129039 2.936914 3.838205 3.641856 3.612141 0.000000 2.788240 2.763700 3.566237 3.435599 0.982558 3.005273 3.372367 2.974796 3.000277 2.261448 3.054332 3.140370 0.000000 2.973371 3.103239 3.871226 3.185112 1.521192 2.231059 3.102872 2.864178 3.330676 2.650993 2.932099 2.335571 0.973668 0.000000 2.685951 2.665169 3.375985 0.995081 3.414381 3.070793 3.882403 3.249326 2.999294 3.310882 4.520895 1.909200 3.853140 3.435407 0.000000 2.868385 2.196887 3.556735 1.507989 3.333994 3.631715 4.479804 3.758483 2.249180 2.624232 4.982171 2.373930 3.682030 3.395980 0.967856 0.000000 3.562928 4.084936 4.477051 2.948294 3.070738 0.975979 2.872992 2.955712 4.404710 4.026439 3.183803 0.978344 2.958325 2.033300 2.856064 3.271499 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:-.2851,-.6887,1.2817;-1.8975,-.5227,.4794;-.4493,-1.1253,2.122;-.4959,1.0102,1.0349;-.1356,-1.3367,-.4361;1.8985,.7404,-.5467;2.3001,-.5527,.8451;1.3209,-.6034,1.1035;-2.6062,-.3369,-.1847;-2.1754,-.657,-.9901;2.4358,-1.3555,.3327;.6586,1.6126,-.7066;-.0684,-1.359,-1.4161;.3994,-.5267,-1.6073;-.7241,1.8679,.5849;-1.5544,1.6224,.1524;1.383,1.212,-1.2282; 2.0382862 1.3715387 1.2849765 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.13D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783417960 -458.300783418 1 4.568454242593e+02 -1.686315577874e+03 4.753986011122e+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. PT461.600S Tue Jul 18 13:28:17 2023 -18.96798 -18.96163 -18.96040 -18.96007 -18.95589 -18.91699 -0.86284 -0.85381 -0.84798 -0.84493 -0.83754 -0.76677 -0.37564 -0.36754 -0.36432 -0.36061 -0.35788 -0.28361 -0.25554 -0.25141 -0.24170 -0.23358 -0.21956 -0.16873 -0.16366 -0.15840 -0.15485 -0.15216 -0.12478 -0.12271 0.14687 0.18290 0.19587 0.21240 0.22551 0.24367 0.25121 0.25721 0.25878 0.28625 0.29407 0.29772 0.31347 0.31966 0.32268 0.33877 0.34538 0.34983 0.35548 0.36322 0.36885 0.37936 0.38985 0.39199 0.40076 0.40196 0.42101 0.42922 0.45192 0.46573 0.52583 0.54021 0.56322 0.57503 0.60712 0.65613 0.66995 0.67365 0.68057 0.68399 0.70585 0.73283 0.74670 0.75648 0.78505 0.79937 1.07615 1.09427 1.10892 1.12352 1.13014 1.14849 1.15564 1.16143 1.17092 1.17998 1.19013 1.19141 1.20827 1.22989 1.24650 1.25832 1.26869 1.32966 1.36712 1.40462 1.40882 1.42797 1.43298 1.46233 1.47084 1.50814 1.53050 1.53991 1.54591 1.57987 1.59116 1.61648 1.61842 1.67691 1.70093 1.70983 1.72297 1.75380 1.77320 1.79781 1.84439 1.88310 1.89431 1.92498 1.95574 1.97234 2.07185 2.18407 2.20561 2.22291 2.25926 2.33876 2.39298 2.42425 2.46796 2.57552 2.59518 2.64731 2.68579 2.73000 2.73984 2.80110 2.81937 2.84953 2.86668 2.88867 2.93128 2.95293 3.07074 3.21862 3.25594 3.26498 3.27080 3.27384 3.28321 3.28648 3.30141 3.31242 3.31376 3.32577 3.37544 3.39225 3.46829 3.47829 3.50454 3.52416 3.55481 3.82245 3.85087 3.85898 3.87468 3.93061 4.04089 4.06040 4.06846 4.08172 4.08326 4.11901 5.14408 5.15628 5.16870 5.18913 5.20973 5.24653 5.33428 5.49335 5.52453 5.53950 5.55074 5.59083 5.75312 5.76737 5.79837 5.82759 5.84004 5.87551 50.03598 50.04263 50.04911 50.05902 50.07589 50.16974 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 -1.145193 0.376133 0.244527 0.381333 0.342941 0.350883 -0.710959 0.429565 -0.672615 0.282135 0.233425 0.364806 -0.686244 0.331161 -0.695101 0.290224 -0.717019 -1.00000 0.3332 -1.4461 0.7332 1.6553 -63.8575 -54.6342 -51.7076 -4.4474 -0.2650 -3.4623 -7.1244 2.0989 5.0255 -4.4474 -0.2650 -3.4623 20.6649 -14.5327 12.2704 2.8507 -3.1447 -9.1951 -14.7163 -1.7379 6.9805 10.5272 -858.2641 -428.5319 -321.1981 -37.4559 -29.4476 -10.4468 -29.4260 1.5767 -14.4950 -170.6584 -182.8766 -140.4124 16.0926 15.1422 -1.3923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007834 RMSD=1.712e-09 Dipole=-0.49518,-0.3508406,0.2362297 Quadrupole=1.7983359,1.1566129,-2.9549488,0.6923903,-5.7086129,-0.3239371 PG=C01 [X(H11O6)] 0 -1.3697629044 0.2358649306 0.4509477486 0 -1.4104342065 0.6373377313 -1.3120591932 0 -2.2625492769 0.3780815218 0.7772221669 0 -0.2164122222 1.5089346724 0.249225262 0 -0.601343352 -1.1626200513 -0.4692565991 0 1.6345778355 -0.4587768288 1.2539622409 0 0.0727563371 -0.9396096014 2.3029180087 0 -0.5336614518 -0.4482974345 1.655560085 0 -1.1537063384 0.7485724522 -2.2605397847 0 -0.65426527 -0.0684680908 -2.4004942428 0 -0.0476804378 -1.863062568 2.061847731 0 1.7790791841 0.6456146086 0.2133214044 0 0.050443062 -1.6858946143 -0.9857626293 0 0.8979853321 -1.332214325 -0.6623260739 0 0.5272502737 2.0430315687 -0.1405098461 0 0.3085080351 1.9858301968 -1.0815864485 0 2.1643443561 -0.2159485395 0.4710726938 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:-1.3698,.2359,.4509;-1.4104,.6373,-1.3121;-2.2625,.3781,.7772;-.2164,1.5089,.2492;-.6013,-1.1626,-.4693;1.6346,-.4588,1.254;.0728,-.9396,2.3029;-.5337,-.4483,1.6556;-1.1537,.7486,-2.2605;-.6543,-.0685,-2.4005;-.0477,-1.8631,2.0618;1.7791,.6456,.2133;.0504,-1.6859,-.9858;.898,-1.3322,-.6623;.5272,2.043,-.1405;.3085,1.9858,-1.0816;2.1643,-.2159,.4711; 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/ CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7870318140 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) -0.0162627290 0.000000 1.808598 0.000000 0.961118 2.271213 0.000000 1.729629 2.150111 2.396724 0.000000 1.842011 2.145878 2.585938 2.793133 0.000000 3.186444 4.130137 4.014376 2.882282 2.909334 0.000000 2.625337 4.213630 3.085079 3.208838 2.861660 1.941853 0.000000 1.618096 3.279344 2.107945 2.430881 2.242696 2.205142 1.014003 0.000000 2.767980 0.988887 3.254964 2.784886 2.677024 4.645852 5.017900 4.141593 0.000000 2.955550 1.501547 3.589410 3.114631 2.220281 4.329688 4.838340 4.075585 0.967773 0.000000 2.957769 4.415014 3.402739 3.832028 2.683962 2.335528 0.961969 1.550099 5.169813 4.847784 0.000000 3.184269 3.535513 4.089538 2.174534 3.066274 1.524301 3.129039 2.936914 3.838205 3.641856 3.612141 0.000000 2.788240 2.763700 3.566237 3.435599 0.982558 3.005273 3.372367 2.974796 3.000277 2.261448 3.054332 3.140370 0.000000 2.973371 3.103239 3.871226 3.185112 1.521192 2.231059 3.102872 2.864178 3.330676 2.650993 2.932099 2.335571 0.973668 0.000000 2.685951 2.665169 3.375985 0.995081 3.414381 3.070793 3.882403 3.249326 2.999294 3.310882 4.520895 1.909200 3.853140 3.435407 0.000000 2.868385 2.196887 3.556735 1.507989 3.333994 3.631715 4.479804 3.758483 2.249180 2.624232 4.982171 2.373930 3.682030 3.395980 0.967856 0.000000 3.562928 4.084936 4.477051 2.948294 3.070738 0.975979 2.872992 2.955712 4.404710 4.026439 3.183803 0.978344 2.958325 2.033300 2.856064 3.271499 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:-.2851,-.6887,1.2817;-1.8975,-.5227,.4794;-.4493,-1.1253,2.122;-.4959,1.0102,1.0349;-.1356,-1.3367,-.4361;1.8985,.7404,-.5467;2.3001,-.5527,.8451;1.3209,-.6034,1.1035;-2.6062,-.3369,-.1847;-2.1754,-.657,-.9901;2.4358,-1.3555,.3327;.6586,1.6126,-.7066;-.0684,-1.359,-1.4161;.3994,-.5267,-1.6073;-.7241,1.8679,.5849;-1.5544,1.6224,.1524;1.383,1.212,-1.2282; 2.0382862 1.3715387 1.2849765 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304605806526 -458.319474803762 -0.014868997236 -458.319605494338 -0.000130690576 -458.319761125002 -0.000155630664 -458.319790159484 -0.000029034483 -458.319791022380 -0.000000862895 -458.319791256596 -0.000000234216 -458.319791262411 -0.000000005816 -458.319791262465 -0.000000000053 -458.319791262535 -0.000000000070 -458.319791263 10 4.567758594194e+02 -1.686460462459e+03 4.755940426923e+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. PT847.200S Tue Jul 18 13:30:18 2023 -18.96549 -18.95946 -18.95827 -18.95826 -18.95297 -18.91334 -0.85866 -0.84962 -0.84394 -0.84069 -0.83330 -0.76252 -0.37138 -0.36384 -0.36025 -0.35641 -0.35394 -0.28031 -0.25412 -0.25013 -0.24066 -0.23217 -0.21731 -0.16686 -0.16180 -0.15680 -0.15293 -0.15023 -0.12131 -0.11915 0.14766 0.18273 0.19514 0.21107 0.22450 0.24306 0.25032 0.25611 0.25854 0.28468 0.29268 0.29682 0.31063 0.31680 0.32082 0.33588 0.34457 0.35066 0.35300 0.36116 0.36769 0.37881 0.38812 0.38968 0.39690 0.40225 0.42126 0.42362 0.44285 0.45858 0.51113 0.52743 0.54309 0.56428 0.59174 0.62201 0.63790 0.64678 0.65364 0.66040 0.66510 0.67340 0.69292 0.70974 0.71974 0.73109 0.74037 0.75847 0.77325 0.78313 0.80386 0.83448 0.87219 0.87983 0.90861 0.92675 0.95043 0.95964 0.97243 0.98194 1.00562 1.01049 1.02097 1.04125 1.04364 1.05167 1.05414 1.06971 1.08510 1.09079 1.10477 1.11296 1.12110 1.12327 1.14297 1.15419 1.15752 1.16962 1.17096 1.18877 1.19556 1.20473 1.22242 1.23725 1.25153 1.26085 1.26714 1.28796 1.29840 1.30819 1.33354 1.34509 1.36416 1.39195 1.41375 1.44456 1.45168 1.46486 1.48230 1.49796 1.50936 1.52085 1.54827 1.57248 1.58990 1.60917 1.62394 1.63392 1.64409 1.67276 1.71105 1.71974 1.73252 1.74198 1.78322 1.79337 1.81593 1.83057 1.91662 1.93453 2.02094 2.03253 2.08319 2.11202 2.12010 2.16614 2.18391 2.21920 2.26714 2.31989 2.38736 2.49579 2.64549 2.80737 2.83278 2.84098 2.87909 2.89074 2.91894 2.96193 2.98685 3.00250 3.04726 3.12860 3.23450 3.24265 3.26720 3.29380 3.34169 3.35842 3.37217 3.41657 3.42448 3.44256 3.47502 3.49925 3.54931 3.55040 3.56304 3.58370 3.60390 3.61265 3.62842 3.63210 3.67092 3.68240 3.69835 3.70654 3.71547 3.73932 3.75245 3.75641 3.78412 3.90761 3.98260 4.04370 4.06590 4.11180 4.12826 4.15976 4.20249 4.23721 4.26997 4.27536 4.29570 4.29870 4.32005 4.32927 4.35238 4.38874 4.44807 4.46767 4.49171 4.54440 4.57387 4.61064 4.79739 4.81422 4.85539 4.89879 4.91395 4.95644 4.97230 5.03738 5.07493 5.09710 5.13546 5.15995 5.16595 5.17045 5.17383 5.18486 5.25696 5.29927 5.31187 5.32411 5.33283 5.34620 5.35773 5.37395 5.39169 5.40597 5.42331 5.42773 5.43870 5.44916 5.47737 5.48863 5.51755 5.52454 5.56485 5.58085 5.58861 5.59342 5.61087 5.61808 5.63008 5.64109 5.67181 5.71997 5.72907 5.74521 5.75820 5.76243 5.76923 5.77798 5.78840 5.80046 5.82714 5.86178 5.86956 5.90257 5.96135 5.96836 6.06022 6.11454 7.02410 7.09130 7.11702 7.13700 7.14728 7.17891 7.18466 7.19938 7.21107 7.22890 7.30890 14.48835 14.50119 14.51661 14.51946 14.52426 14.53199 14.53696 14.53947 14.54614 14.55360 14.57890 14.58856 14.58953 14.59709 14.60799 14.62877 14.68790 14.71851 14.79067 14.80030 14.81653 14.82216 14.83345 14.86039 15.15544 15.20778 15.24655 15.25279 15.25832 15.26512 50.16081 50.17277 50.18433 50.19209 50.20590 50.30094 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 -1.098973 0.441140 0.191104 0.418196 0.382671 0.336589 -0.722287 0.512032 -0.731107 0.281815 0.200382 0.366767 -0.747326 0.335599 -0.721661 0.273005 -0.717947 -1.00000 0.3400 -1.2716 0.6129 1.4520 -62.8474 -54.1302 -51.1174 -4.1936 -0.2173 -3.1839 -6.8157 1.9015 4.9142 -4.1936 -0.2173 -3.1839 19.4597 -13.5364 10.9201 2.6183 -2.5044 -8.7602 -13.6588 -1.4568 6.2664 10.2598 -841.5282 -423.8028 -318.5423 -35.9675 -27.4752 -10.3752 -26.9308 1.3119 -13.7696 -171.3130 -180.8613 -138.4032 15.5606 14.2212 -0.2208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS5 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF2 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197913 RMSD=3.339e-09 Dipole=-0.4195931,-0.3222515,0.2154542 Quadrupole=1.6523503,1.1105303,-2.7628806,0.5956168,-5.4464066,-0.214398 PG=C01 [X(H11O6)] 0 -1.3697629044 0.2358649306 0.4509477486 0 -1.4104342065 0.6373377313 -1.3120591932 0 -2.2625492769 0.3780815218 0.7772221669 0 -0.2164122222 1.5089346724 0.249225262 0 -0.601343352 -1.1626200513 -0.4692565991 0 1.6345778355 -0.4587768288 1.2539622409 0 0.0727563371 -0.9396096014 2.3029180087 0 -0.5336614518 -0.4482974345 1.655560085 0 -1.1537063384 0.7485724522 -2.2605397847 0 -0.65426527 -0.0684680908 -2.4004942428 0 -0.0476804378 -1.863062568 2.061847731 0 1.7790791841 0.6456146086 0.2133214044 0 0.050443062 -1.6858946143 -0.9857626293 0 0.8979853321 -1.332214325 -0.6623260739 0 0.5272502737 2.0430315687 -0.1405098461 0 0.3085080351 1.9858301968 -1.0815864485 0 2.1643443561 -0.2159485395 0.4710726938