Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF34 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:-1.2406,-.5267,.2173;-.0224,-1.2352,1.4409;-2.0576,-.9764,.4364;-1.5869,.4147,-1.1498;-.1242,-1.2238,-.7517;1.2242,1.2723,.5622;-.5344,1.8796,.8932;-.8852,.9452,.8106;.783,-1.5314,1.912;1.3997,-.8191,1.7064;-.7686,2.2329,.0298;1.7071,.1456,-.3435;.7091,-1.549,-1.1968;1.1283,-2.0212,-.4718;-1.6018,1.0195,-1.9378;-.7777,.7994,-2.3756;2.0292,.785,.3065; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187235/Gau-28820.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187235/" 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/ CONF34 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 17 14 16 1.8663 0.958 1.6957 1.6344 1.6262 0.9789 0.9934 0.9992 1.8897 0.9752 1.0015 0.9619 0.9644 0.9669 0.9614 0.9587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 2 3 3 3 4 4 5 6 6 8 1 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 8 9 13 15 17 3 4 5 8 4 5 8 5 8 8 8 11 11 7 10 14 16 12 103.2137 150.7717 77.3464 87.8119 105.7084 121.1897 121.8576 84.1607 80.578 116.9422 90.6677 100.798 100.5611 162.0071 101.5348 100.812 102.0978 103.4027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 1 1 1 7 1 1 1 7 2 4 5 6 2 4 5 6 9 15 13 17 9 15 13 17 6 11 6 2 6 11 6 2 -1 -1 -1 -1 -2 -2 -2 -2 168.9607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3701 167.8415 170.1498 189.7922 170.825 174.1453 171.6309 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 4 5 8 2 3 4 8 2 3 5 8 2 3 4 5 8 11 6 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 8 8 8 8 17 17 8 8 10 10 10 10 14 14 14 14 16 16 16 16 7 7 7 7 12 12 1 1 -165.703 25.0703 76.1504 -43.1486 11.551 -83.358 170.0938 91.9894 34.8277 -137.5752 -17.2176 102.4828 110.4437 -145.3403 -42.6314 35.8299 37.9739 -62.148 -58.2601 42.854 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 304 204 292.9890659623 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= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 25 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00240 0.00308 0.00401 0.00753 0.00899 0.01638 0.01742 0.02128 0.02515 0.02866 0.03164 0.03253 0.03863 0.04047 0.05317 0.05445 0.05725 0.06795 0.07340 0.08003 0.09028 0.09825 0.10664 0.11461 0.11804 0.13525 0.16077 0.16613 0.18287 0.20324 0.22306 0.25503 0.43311 0.47655 0.49882 0.51785 0.52604 0.54248 0.54829 0.55365 0.55516 0.55878 0.59558 0.64082 -3.66022155e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.50055 1.81590 3.21848 3.12106 3.25175 1.86084 1.88917 1.89624 3.58265 1.84916 1.88073 1.82755 1.83299 1.83989 1.82185 1.81882 1.83515 2.55345 1.33449 1.53079 1.88797 2.14680 2.18597 1.41972 1.34890 1.95013 1.60103 1.81846 1.75511 2.76682 1.77904 1.77680 1.79460 1.80228 2.96808 3.00437 2.92029 2.92635 3.31373 2.99930 3.09656 2.98445 -2.93090 0.41158 1.26489 -0.72372 0.37446 -1.31793 3.10188 1.81150 0.79945 -2.21468 -0.09348 1.93411 1.92893 -2.48724 -0.68224 0.62964 0.82345 -0.92398 -1.09314 0.73562 -0.00002 -0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00012 -0.00006 -0.00002 0.00003 -0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00037 0.00045 0.00194 0.00003 0.00013 0.00000 0.00091 -0.00004 -0.00026 0.00003 0.00000 0.00006 0.00005 0.00003 0.00010 -0.00047 -0.00018 0.00012 0.00035 -0.00003 0.00032 -0.00017 -0.00042 -0.00030 0.00015 0.00015 -0.00009 0.00001 0.00004 -0.00013 -0.00000 0.00008 0.00013 0.00010 0.00038 0.00041 -0.00031 0.00037 -0.00039 0.00003 -0.00009 -0.00009 -0.00004 0.00029 0.00015 0.00019 -0.00022 0.00021 0.00095 0.00106 0.00101 0.00085 -0.00129 -0.00103 -0.00090 -0.00119 0.00015 0.00017 0.00089 0.00106 -0.00019 -0.00004 -0.00052 -0.00050 -0.00067 -0.00005 -0.00007 -0.00005 0.00025 -0.00005 0.00003 -0.00004 -0.00006 -0.00012 -0.00010 -0.00007 -0.00015 0.00029 0.00016 -0.00007 -0.00014 -0.00025 0.00004 0.00010 0.00022 0.00021 0.00010 -0.00082 -0.00005 -0.00021 -0.00013 0.00010 0.00001 -0.00015 0.00018 -0.00036 0.00013 -0.00001 0.00018 0.00002 0.00008 -0.00047 -0.00029 -0.00003 -0.00009 -0.00027 -0.00023 -0.00024 -0.00010 -0.00032 0.00036 0.00027 0.00005 0.00019 -0.00002 -0.00026 -0.00028 -0.00013 -0.00030 -0.00027 0.00047 -0.00035 -0.00018 -0.00002 -0.00090 -0.00004 0.00127 -0.00002 0.00006 -0.00004 0.00115 -0.00009 -0.00023 -0.00001 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00018 -0.00002 0.00004 0.00021 -0.00028 0.00037 -0.00007 -0.00019 -0.00009 0.00025 -0.00067 -0.00014 -0.00020 -0.00009 -0.00004 0.00001 -0.00007 0.00031 -0.00026 0.00051 0.00041 -0.00013 0.00039 -0.00031 -0.00044 -0.00038 -0.00011 -0.00012 0.00002 -0.00008 -0.00006 -0.00033 -0.00011 0.00130 0.00133 0.00106 0.00104 -0.00131 -0.00129 -0.00118 -0.00132 -0.00014 -0.00010 0.00136 0.00072 3.50037 1.81588 3.21759 3.12101 3.25302 1.86082 1.88923 1.89619 3.58380 1.84907 1.88049 1.82754 1.83294 1.83983 1.82180 1.81878 1.83509 2.55327 1.33447 1.53083 1.88818 2.14652 2.18634 1.41966 1.34870 1.95005 1.60128 1.81779 1.75497 2.76663 1.77895 1.77677 1.79461 1.80221 2.96839 3.00411 2.92080 2.92676 3.31360 2.99969 3.09626 2.98401 -2.93129 0.41146 1.26477 -0.72370 0.37438 -1.31798 3.10156 1.81140 0.80076 -2.21335 -0.09242 1.93515 1.92761 -2.48853 -0.68343 0.62832 0.82331 -0.92408 -1.09178 0.73634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000029 0.001209 0.000477 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.474862e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 17 14 16 1.8524 0.9609 1.7031 1.6516 1.7208 0.9847 0.9997 1.0034 1.8959 0.9785 0.9952 0.9671 0.97 0.9736 0.9641 0.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 2 3 3 3 4 4 5 6 6 8 1 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 8 9 13 15 17 3 4 5 8 4 5 8 5 8 8 8 11 11 7 10 14 16 12 105.1461 146.3016 76.4607 87.708 108.1728 123.0027 125.247 81.3441 77.2862 111.7345 91.7323 104.1901 100.5603 158.5274 101.9317 101.8032 102.8228 103.263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 1 1 1 7 1 1 1 2 4 5 6 2 4 5 9 15 13 17 9 15 13 6 11 6 2 6 11 6 -1 -1 -1 -1 -2 -2 -2 170.0586 -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 = 0.0 172.1379 167.3204 167.6676 189.8626 171.8474 177.4201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 4 5 8 2 3 4 8 2 3 5 8 2 3 4 5 8 11 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 8 8 8 8 17 17 8 10 10 10 10 14 14 14 14 16 16 16 16 7 7 7 7 12 12 1 -167.9285 23.5817 72.473 -41.4662 21.4549 -75.5117 177.7248 103.7916 45.8054 -126.892 -5.356 110.8164 110.5195 -142.5084 -39.0896 36.0758 47.1803 -52.9404 -62.6323 -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) -0.0159996166 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:-1.2406,-.5267,.2173;-.0224,-1.2352,1.4409;-2.0576,-.9764,.4364;-1.5869,.4147,-1.1498;-.1242,-1.2238,-.7517;1.2242,1.2723,.5622;-.5344,1.8796,.8932;-.8852,.9452,.8106;.783,-1.5315,1.912;1.3997,-.8191,1.7063;-.7686,2.2329,.0298;1.7071,.1456,-.3435;.7091,-1.549,-1.1968;1.1283,-2.0212,-.4718;-1.6018,1.0195,-1.9378;-.7777,.7994,-2.3756;2.0292,.785,.3065; 0.000000 1.866326 0.000000 0.958025 2.284381 0.000000 1.695672 3.447025 2.161655 0.000000 1.634415 2.195015 2.282740 2.232193 0.000000 3.070895 2.934963 3.980317 3.401292 3.126563 0.000000 2.597267 3.203827 3.268895 2.725421 3.536322 1.889728 0.000000 1.626238 2.428181 2.281906 2.148743 2.779307 2.149005 1.001517 0.000000 2.824205 0.978898 3.248785 4.333429 2.830721 3.142919 3.795899 3.182716 0.000000 3.045238 1.505242 3.686521 4.312739 2.920291 2.390443 3.418351 3.022553 0.964354 0.000000 2.805886 3.817835 3.482258 2.316651 3.602046 2.275369 0.961856 1.510405 4.485556 4.102072 0.000000 3.074959 2.842872 4.005055 3.401945 2.322890 1.524144 3.092062 2.948114 2.958677 2.286291 3.259649 0.000000 2.616529 2.755161 3.263466 3.021601 0.999157 3.364373 4.203562 3.576640 3.109694 3.072072 4.241531 2.143741 0.000000 2.884437 2.366474 3.473706 3.710191 1.510937 3.453338 4.454684 3.807632 2.457961 2.502579 4.684734 2.246418 0.961373 0.000000 2.676896 4.358214 3.134976 0.993428 2.936416 3.781518 3.145440 2.841234 5.197627 5.066466 2.457188 3.775499 3.533647 4.341457 0.000000 2.948928 4.390472 3.563559 1.518320 2.675390 3.586352 3.451283 3.191337 5.123708 4.901352 2.800132 3.275902 3.019194 3.900422 0.958734 0.000000 3.524139 3.094663 4.452103 3.915864 3.129243 0.975150 2.848604 2.961982 3.081633 2.220151 3.162373 0.966940 3.074008 3.048230 4.275002 3.882342 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:.4158,-.5432,-1.1853;-1.4212,-.2151,-1.2136;.5823,-.9306,-2.0455;1.8949,-.6076,-.3586;-.1292,-1.4503,.0603;-.4135,1.5459,.9071;.8521,1.9088,-.4484;.6318,1.0435,-.9021;-2.357,-.0476,-.98;-2.264,.5241,-.209;1.6692,1.67,-.0006;-.8128,.2135,1.5301;-.5882,-1.8137,.87;-1.5097,-1.7157,.6141;2.6614,-.5614,.2716;2.2597,-.8373,1.0972;-1.0451,1.1521,1.5371; 1.9494956 1.3815602 1.2094297 -18.96710 -18.96693 -18.96307 -18.96273 -18.96014 -18.92265 -0.86673 -0.85745 -0.85401 -0.84769 -0.84737 -0.77601 -0.37706 -0.37554 -0.37055 -0.36742 -0.36226 -0.28763 -0.25921 -0.25105 -0.24725 -0.23790 -0.22202 -0.16857 -0.16642 -0.16259 -0.16130 -0.15751 -0.13186 -0.12846 0.14230 0.18545 0.19094 0.19955 0.22945 0.23531 0.24547 0.25523 0.26181 0.28276 0.28660 0.29700 0.30768 0.31125 0.31761 0.32868 0.33194 0.34323 0.34812 0.35922 0.36362 0.37517 0.38079 0.39372 0.40115 0.40287 0.42949 0.44257 0.46251 0.47939 0.49655 0.52896 0.54845 0.58277 0.59632 0.65423 0.66987 0.67560 0.68037 0.68874 0.70350 0.73631 0.75922 0.76839 0.77838 0.79528 1.07676 1.09209 1.10086 1.10748 1.11512 1.15064 1.15505 1.16021 1.16525 1.16791 1.18355 1.19723 1.20630 1.22827 1.23743 1.24442 1.29498 1.31072 1.37022 1.39248 1.40523 1.43123 1.44230 1.46059 1.48175 1.50108 1.51831 1.54932 1.55626 1.56267 1.56984 1.59219 1.60799 1.64495 1.67925 1.68408 1.70330 1.73218 1.75492 1.79261 1.83917 1.87648 1.88698 1.91191 1.93708 1.95691 2.04597 2.19334 2.19914 2.21807 2.24202 2.28367 2.32816 2.45265 2.49566 2.55348 2.62125 2.63200 2.66137 2.72783 2.75781 2.78085 2.82783 2.87293 2.87976 2.90704 2.91991 2.95350 3.05603 3.23602 3.23989 3.26347 3.26519 3.27468 3.28344 3.28505 3.29450 3.30211 3.30483 3.33241 3.36619 3.42094 3.47700 3.48618 3.50260 3.54355 3.56085 3.81685 3.84040 3.86262 3.88415 3.94206 4.05033 4.06478 4.07015 4.07798 4.10081 4.12458 5.11790 5.12782 5.15456 5.15870 5.19588 5.26122 5.34517 5.48861 5.51744 5.52387 5.54704 5.58611 5.73669 5.80054 5.82028 5.83203 5.85841 5.87842 50.03396 50.04571 50.05215 50.06433 50.06747 50.17015 1-A. 0.6640 -0.8972 -0.0939 1.1201 -66.0456 -58.1155 -49.9937 2.3141 -0.6192 1.9276 -7.9940 -0.0639 8.0579 2.3141 -0.6192 1.9276 -14.5826 -3.5592 -13.2617 -1.5247 5.3407 15.6742 18.6950 -10.9165 -6.6536 6.5233 -905.6227 -504.0370 -304.3226 35.2749 -46.1079 -7.0623 29.6487 5.8954 -2.6295 -184.9151 -179.5998 -140.2876 -10.4362 16.2041 3.0252 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; 0.000000 1.852413 0.000000 0.960932 2.298914 0.000000 1.703149 3.403200 2.201130 0.000000 1.651592 2.174096 2.319489 2.186730 0.000000 3.151720 2.954529 4.073689 3.389739 3.093112 0.000000 2.671867 3.263566 3.384033 2.667532 3.492966 1.895855 0.000000 1.720752 2.477392 2.406842 2.138158 2.791693 2.167682 0.995238 0.000000 2.818112 0.984715 3.265856 4.286677 2.801459 3.143503 3.854435 3.224227 0.000000 3.059490 1.518378 3.721743 4.260434 2.875068 2.378443 3.461877 3.051332 0.969979 0.000000 2.847206 3.844421 3.550263 2.226555 3.524165 2.329904 0.967096 1.509491 4.517565 4.132927 0.000000 3.135198 2.845997 4.065163 3.374263 2.278688 1.530564 3.081160 2.975880 2.942012 2.259810 3.260222 0.000000 2.639153 2.772016 3.312831 2.933632 1.003446 3.263208 4.099713 3.552785 3.118437 3.035170 4.093930 2.022100 0.000000 2.970961 2.494860 3.561067 3.684756 1.527128 3.508556 4.521623 3.925134 2.580379 2.604277 4.696394 2.249228 0.964080 0.000000 2.690633 4.307449 3.182238 0.999705 2.890692 3.721198 3.012261 2.783759 5.138021 4.990431 2.281215 3.714925 3.420431 4.287965 0.000000 3.000180 4.389642 3.607670 1.533905 2.636772 3.647416 3.438269 3.238794 5.117214 4.898071 2.759074 3.302733 2.895064 3.834012 0.962478 0.000000 3.565889 3.051071 4.496410 3.899184 3.069863 0.978534 2.851559 2.968700 3.007380 2.131864 3.214952 0.973625 2.953521 3.051090 4.232647 3.955134 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:.3964,-.6395,-1.2356;-1.4188,-.2702,-1.2236;.5547,-1.0936,-2.0675;1.8479,-.6418,-.3446;-.1459,-1.4098,.1209;-.414,1.5855,.8443;.9325,1.861,-.4616;.6689,1.0356,-.9512;-2.3546,-.084,-.9801;-2.2498,.5185,-.2272;1.7448,1.5603,-.0316;-.8225,.2676,1.5068;-.5458,-1.6711,1.0034;-1.4795,-1.7567,.7791;2.6008,-.5276,.3031;2.2423,-.8993,1.1152;-1.0954,1.1991,1.4308; 1.9937486 1.3843080 1.2386480 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= 4.33D-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 2.61232930e-01 -3.52992061e-01 -3.69378792e-02 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 -0.000283496 -0.001280795 0.001573147 -0.004347365 0.001202327 -0.001846651 -0.002861833 -0.001731546 0.000875734 -0.000095416 -0.002044116 0.002394770 -0.001899504 -0.000306567 -0.000029259 -0.002804032 0.002502849 0.001508103 0.003235638 0.000769427 0.001649489 -0.001000612 -0.000666587 0.000828946 0.001146000 -0.003410346 0.001149823 0.003658357 0.003255423 0.000398891 -0.002094985 0.002761894 -0.002664709 -0.000857584 -0.002434683 -0.004054536 0.002213701 0.002764775 -0.002221857 0.001925411 -0.003355173 0.001770490 -0.001878342 0.003787595 -0.000515339 0.002782713 -0.000852305 -0.003088600 0.003161347 -0.000962171 0.002271558 0.004347365 0.002232922 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.299117935908 -458.299120198393 -0.000002262485 -458.299120154963 0.000000043430 -458.299120239961 -0.000000084997 -458.299120240795 -0.000000000834 -458.299120241177 -0.000000000382 -458.299120241183 -0.000000000006 -458.299120241 7 4.568453457026e+02 -1.682624536824e+03 4.735127258865e+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) PT7579.300S Tue Jul 18 13:27:12 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 -1.147510 0.381081 0.230824 0.411016 0.401839 0.384192 -0.722096 0.410707 -0.672833 0.277918 0.281115 0.296038 -0.667074 0.249303 -0.663933 0.238684 -0.689273 -1.00000 -18.96818 -18.96770 -18.96416 -18.96165 -18.95112 -18.91858 -0.86433 -0.85582 -0.85231 -0.84365 -0.83735 -0.76894 -0.37761 -0.37360 -0.36937 -0.36409 -0.35387 -0.28195 -0.25600 -0.25111 -0.24563 -0.23269 -0.22039 -0.16943 -0.16707 -0.16040 -0.15725 -0.14924 -0.12624 -0.12463 0.14425 0.18748 0.19048 0.20122 0.23208 0.23742 0.24756 0.25502 0.26119 0.28644 0.28858 0.29767 0.31008 0.31283 0.31621 0.33174 0.34224 0.35082 0.35166 0.36490 0.36676 0.37706 0.38066 0.39372 0.40115 0.41135 0.42135 0.43677 0.44692 0.47328 0.48678 0.54215 0.55323 0.57752 0.60100 0.65875 0.67213 0.67477 0.68293 0.69239 0.70125 0.73425 0.75447 0.76694 0.77500 0.78923 1.07034 1.09055 1.10205 1.10942 1.12791 1.15856 1.15940 1.16244 1.17271 1.17756 1.18553 1.19942 1.21028 1.22848 1.23868 1.24444 1.29161 1.31327 1.37243 1.39395 1.42315 1.44010 1.44382 1.45800 1.49170 1.50834 1.52030 1.53943 1.55774 1.56977 1.58213 1.59430 1.63114 1.65847 1.67958 1.68270 1.70956 1.74649 1.76771 1.80427 1.83576 1.88325 1.89660 1.92049 1.93710 1.96168 2.05915 2.18243 2.19796 2.21288 2.24475 2.31640 2.36389 2.43055 2.48021 2.55733 2.61175 2.62961 2.66272 2.73347 2.75810 2.79058 2.82870 2.85403 2.88551 2.90060 2.91825 2.94084 3.05291 3.22265 3.23936 3.25362 3.26673 3.26888 3.27967 3.28271 3.29323 3.30598 3.31526 3.34289 3.35767 3.42666 3.47311 3.47847 3.49345 3.52434 3.54806 3.81113 3.84020 3.86246 3.88431 3.94201 4.04945 4.05788 4.06600 4.06945 4.09322 4.11856 5.12771 5.13301 5.16473 5.17724 5.20434 5.26130 5.34155 5.48436 5.51190 5.52028 5.54548 5.59693 5.74286 5.77143 5.80187 5.81963 5.85769 5.86058 50.03167 50.04486 50.04817 50.06135 50.07273 50.16934 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 -1.138910 0.379972 0.238093 0.402298 0.396278 0.378293 -0.709224 0.386400 -0.687979 0.296991 0.298476 0.331242 -0.687870 0.254403 -0.671875 0.246014 -0.712603 -1.00000 3.49948716e-01 -5.88960540e-01 8.05602019e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8895 -1.4970 0.2048 1.7533 -65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737 -8.6148 1.6033 7.0115 2.2501 -1.0258 1.2737 -8.1567 -9.6373 -10.4951 -3.0016 2.4516 16.5725 17.6139 -9.9612 -6.2958 7.5778 -889.6115 -468.1893 -307.6998 29.8145 -46.9718 -3.8065 23.8065 4.3277 1.1597 -180.0122 -179.9594 -136.4637 -13.7840 15.0442 2.9866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.2991202 4.026E-9 3.045E-5 0.7902694,0.8493148,-1.6395842,3.0082951,-5.1160919,1.3580995 C01 [X(H11O6)] -0.2938894 -0.2754304 -0.5599961 0.000011412 0.000032456 -0.000029760 0.000013007 0.000017273 -0.000018626 0.000015877 -0.000006596 -0.000009548 -0.000000003 -0.000032541 0.000033760 0.000058714 -0.000000783 -0.000019164 0.000045554 -0.000035500 -0.000033446 -0.000036278 -0.000039047 0.000031102 -0.000050847 0.000076147 -0.000014727 0.000009586 -0.000008131 0.000023623 -0.000040280 -0.000009640 -0.000012262 0.000036852 -0.000027952 0.000004601 0.000001500 0.000036574 0.000027281 -0.000033149 -0.000049381 0.000053637 -0.000026770 0.000041974 -0.000034821 0.000039333 -0.000014524 -0.000003119 -0.000038288 0.000010103 0.000020015 -0.000006220 0.000009569 -0.000018546 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization acidity/ CONF34 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; Optimization acidity/ CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 17 14 16 1.8524 0.9609 1.7031 1.6516 1.7208 0.9847 0.9997 1.0034 1.8959 0.9785 0.9952 0.9671 0.97 0.9736 0.9641 0.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 2 2 3 3 3 4 4 5 6 6 8 1 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 8 9 13 15 17 3 4 5 8 4 5 8 5 8 8 8 11 11 7 10 14 16 12 105.1461 146.3016 76.4607 87.708 108.1728 123.0027 125.247 81.3441 77.2862 111.7345 91.7323 104.1901 100.5603 158.5274 101.9317 101.8032 102.8228 103.263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 1 1 1 7 1 1 1 7 2 4 5 6 2 4 5 6 9 15 13 17 9 15 13 17 6 11 6 2 6 11 6 2 -1 -1 -1 -1 -2 -2 -2 -2 170.0586 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 172.1379 167.3204 167.6676 189.8626 171.8474 177.4201 170.9966 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 4 5 8 2 3 4 8 2 3 5 8 2 3 4 5 8 11 6 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 8 8 8 8 17 17 8 8 10 10 10 10 14 14 14 14 16 16 16 16 7 7 7 7 12 12 1 1 -167.9285 23.5817 72.473 -41.4662 21.4549 -75.5117 177.7248 103.7916 45.8054 -126.892 -5.356 110.8164 110.5195 -142.5084 -39.0896 36.0758 47.1803 -52.9404 -62.6323 42.1481 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. 0.00078 0.00121 0.00187 0.00283 0.00404 0.00602 0.00739 0.00796 0.00899 0.01029 0.01256 0.01484 0.01555 0.02125 0.02404 0.02501 0.02567 0.02675 0.02934 0.03335 0.03531 0.03710 0.04777 0.05773 0.06918 0.08140 0.10056 0.12945 0.13666 0.14369 0.17059 0.20666 0.33184 0.40918 0.41476 0.41976 0.46377 0.47270 0.48978 0.50664 0.51791 0.53120 0.53757 0.53806 0.74281 Angle between quadratic step and forces= 73.21 degrees. 1 2 3 0.00214969 0.00000805 0.00000000 0.00000960 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.50055 1.81590 3.21848 3.12106 3.25175 1.86084 1.88917 1.89624 3.58265 1.84916 1.88073 1.82755 1.83299 1.83989 1.82185 1.81882 1.83515 2.55345 1.33449 1.53079 1.88797 2.14680 2.18597 1.41972 1.34890 1.95013 1.60103 1.81846 1.75511 2.76682 1.77904 1.77680 1.79460 1.80228 2.96808 3.00437 2.92029 2.92635 3.31373 2.99930 3.09656 2.98445 -2.93090 0.41158 1.26489 -0.72372 0.37446 -1.31793 3.10188 1.81150 0.79945 -2.21468 -0.09348 1.93411 1.92893 -2.48724 -0.68224 0.62964 0.82345 -0.92398 -1.09314 0.73562 -0.00002 -0.00001 -0.00006 0.00000 0.00002 -0.00002 -0.00002 -0.00006 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00006 -0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00003 0.00012 -0.00006 -0.00002 0.00003 -0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -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 -0.00210 -0.00000 -0.00467 0.00056 0.00346 0.00011 0.00049 -0.00019 0.00284 -0.00017 -0.00052 0.00007 -0.00011 -0.00010 -0.00011 -0.00012 -0.00013 -0.00021 0.00010 -0.00082 0.00042 -0.00274 0.00107 0.00136 -0.00030 0.00169 0.00107 -0.00377 -0.00046 -0.00266 -0.00016 -0.00006 0.00034 0.00008 0.00071 -0.00028 0.00111 0.00097 -0.00041 0.00108 -0.00062 0.00046 -0.00349 -0.00399 -0.00069 -0.00264 -0.00057 -0.00104 -0.00245 -0.00218 0.00683 0.00580 0.00348 0.00478 -0.00347 -0.00403 -0.00378 -0.00297 -0.00054 -0.00046 0.00505 0.00137 -0.00210 -0.00000 -0.00467 0.00056 0.00346 0.00011 0.00049 -0.00019 0.00284 -0.00017 -0.00052 0.00007 -0.00011 -0.00010 -0.00011 -0.00012 -0.00013 -0.00022 0.00010 -0.00082 0.00042 -0.00274 0.00107 0.00136 -0.00030 0.00169 0.00107 -0.00377 -0.00046 -0.00266 -0.00016 -0.00006 0.00034 0.00008 0.00071 -0.00028 0.00111 0.00097 -0.00041 0.00108 -0.00062 0.00046 -0.00349 -0.00399 -0.00069 -0.00264 -0.00057 -0.00104 -0.00245 -0.00218 0.00683 0.00580 0.00348 0.00478 -0.00347 -0.00403 -0.00378 -0.00297 -0.00054 -0.00046 0.00505 0.00137 3.49846 1.81590 3.21381 3.12162 3.25521 1.86096 1.88966 1.89605 3.58549 1.84899 1.88021 1.82762 1.83289 1.83979 1.82174 1.81870 1.83502 2.55323 1.33459 1.52998 1.88839 2.14406 2.18705 1.42108 1.34860 1.95182 1.60210 1.81468 1.75465 2.76416 1.77888 1.77674 1.79493 1.80236 2.96879 3.00409 2.92140 2.92732 3.31332 3.00039 3.09594 2.98491 -2.93439 0.40759 1.26421 -0.72636 0.37389 -1.31897 3.09944 1.80933 0.80628 -2.20888 -0.09000 1.93889 1.92546 -2.49127 -0.68603 0.62668 0.82291 -0.92445 -1.08809 0.73700 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000029 0.005635 0.002150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.053304e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 293.9833918524 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) -0.0160468586 0.000000 1.852413 0.000000 0.960932 2.298914 0.000000 1.703149 3.403200 2.201130 0.000000 1.651592 2.174096 2.319489 2.186730 0.000000 3.151720 2.954529 4.073689 3.389739 3.093112 0.000000 2.671867 3.263566 3.384033 2.667532 3.492966 1.895855 0.000000 1.720752 2.477392 2.406842 2.138158 2.791693 2.167682 0.995238 0.000000 2.818112 0.984715 3.265856 4.286677 2.801459 3.143503 3.854435 3.224227 0.000000 3.059490 1.518378 3.721743 4.260434 2.875068 2.378443 3.461877 3.051332 0.969979 0.000000 2.847206 3.844421 3.550263 2.226555 3.524165 2.329904 0.967096 1.509491 4.517565 4.132927 0.000000 3.135198 2.845997 4.065163 3.374263 2.278688 1.530564 3.081160 2.975880 2.942012 2.259810 3.260222 0.000000 2.639153 2.772016 3.312831 2.933632 1.003446 3.263208 4.099713 3.552785 3.118437 3.035170 4.093930 2.022100 0.000000 2.970961 2.494860 3.561067 3.684756 1.527128 3.508556 4.521623 3.925134 2.580379 2.604277 4.696394 2.249228 0.964080 0.000000 2.690633 4.307449 3.182238 0.999705 2.890692 3.721198 3.012261 2.783759 5.138021 4.990431 2.281215 3.714925 3.420431 4.287965 0.000000 3.000180 4.389642 3.607670 1.533905 2.636772 3.647416 3.438269 3.238794 5.117214 4.898071 2.759074 3.302733 2.895064 3.834012 0.962478 0.000000 3.565889 3.051071 4.496410 3.899184 3.069863 0.978534 2.851559 2.968700 3.007380 2.131864 3.214952 0.973625 2.953521 3.051090 4.232647 3.955134 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:.3964,-.6395,-1.2356;-1.4188,-.2702,-1.2236;.5547,-1.0936,-2.0675;1.8479,-.6418,-.3446;-.1459,-1.4098,.1209;-.414,1.5855,.8443;.9325,1.861,-.4616;.6689,1.0356,-.9512;-2.3546,-.084,-.9801;-2.2498,.5185,-.2272;1.7448,1.5603,-.0316;-.8225,.2676,1.5068;-.5458,-1.6711,1.0034;-1.4795,-1.7567,.7791;2.6008,-.5276,.3031;2.2423,-.8993,1.1152;-1.0954,1.1991,1.4308; 1.9937486 1.3843080 1.2386480 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= 4.33D-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 -458.299120241181 -458.299120241 1 4.568453404346e+02 -1.682624545713e+03 4.735127400432e+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= 3.20D+01 1.57D+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= 2.34D+00 2.53D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.55D-02 2.41D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 8.62D-05 1.10D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.37D-07 7.74D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.31D-10 1.32D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.53D-14 4.16D-08. 2 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.15D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.029 0.539 57.039 0.233 -0.167 56.318 68.859 0.809 66.503 0.041 0.253 68.911 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2166.400S Tue Jul 18 13:32:05 2023 -18.96818 -18.96770 -18.96416 -18.96165 -18.95112 -18.91858 -0.86433 -0.85582 -0.85231 -0.84365 -0.83735 -0.76894 -0.37761 -0.37360 -0.36937 -0.36409 -0.35387 -0.28195 -0.25600 -0.25111 -0.24563 -0.23269 -0.22039 -0.16943 -0.16707 -0.16040 -0.15725 -0.14924 -0.12624 -0.12463 0.14425 0.18748 0.19048 0.20122 0.23208 0.23742 0.24756 0.25502 0.26119 0.28644 0.28858 0.29767 0.31008 0.31283 0.31621 0.33174 0.34224 0.35082 0.35166 0.36490 0.36676 0.37706 0.38066 0.39372 0.40115 0.41135 0.42135 0.43677 0.44692 0.47328 0.48678 0.54215 0.55323 0.57752 0.60100 0.65875 0.67213 0.67477 0.68293 0.69239 0.70125 0.73425 0.75447 0.76694 0.77500 0.78923 1.07034 1.09055 1.10205 1.10942 1.12791 1.15856 1.15940 1.16244 1.17271 1.17756 1.18553 1.19942 1.21028 1.22848 1.23868 1.24444 1.29161 1.31327 1.37243 1.39395 1.42315 1.44010 1.44382 1.45800 1.49170 1.50834 1.52030 1.53943 1.55774 1.56977 1.58213 1.59430 1.63114 1.65848 1.67958 1.68270 1.70956 1.74649 1.76771 1.80427 1.83576 1.88325 1.89660 1.92049 1.93710 1.96168 2.05915 2.18243 2.19796 2.21288 2.24475 2.31640 2.36389 2.43055 2.48021 2.55733 2.61175 2.62961 2.66272 2.73347 2.75810 2.79058 2.82870 2.85403 2.88551 2.90060 2.91825 2.94084 3.05291 3.22265 3.23936 3.25362 3.26673 3.26888 3.27967 3.28271 3.29323 3.30598 3.31526 3.34289 3.35767 3.42666 3.47311 3.47847 3.49345 3.52434 3.54806 3.81113 3.84020 3.86246 3.88431 3.94201 4.04945 4.05788 4.06600 4.06945 4.09322 4.11856 5.12772 5.13301 5.16473 5.17724 5.20434 5.26130 5.34155 5.48436 5.51190 5.52028 5.54548 5.59693 5.74286 5.77143 5.80187 5.81963 5.85769 5.86058 50.03167 50.04486 50.04817 50.06135 50.07273 50.16934 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 -1.138910 0.379972 0.238094 0.402298 0.396277 0.378293 -0.709224 0.386400 -0.687979 0.296991 0.298476 0.331242 -0.687870 0.254403 -0.671874 0.246014 -0.712603 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900816 -0.024348 -0.011016 -0.037189 -0.023563 -0.003068 -1.00000 3.49949077e-01 -5.88960609e-01 8.05604491e-02 6.00287383e+01 5.39442644e-01 5.70392197e+01 2.32515090e-01 -1.67114660e-01 5.63175135e+01 0.0008 0.0009 0.0012 1.3908 3.5595 4.8715 44.7050 55.0436 67.6749 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 44.7047 55.0429 67.6743 103.4528 109.0592 123.1181 149.2821 175.7378 209.5383 248.5312 289.8798 299.2731 321.1851 377.2535 415.1334 432.6581 492.9034 512.1870 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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 -458.2991202 2.391E-9 3.046E-5 0.1378353 0.1513852 -458.147735 -458.1467908 -458.2005066 0.7902712,0.8493143,-1.6395855,3.0082948,-5.1160906,1.3580993 C01 [X(H11O6)] -0.2938895 -0.2754302 -0.5599965 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-0.000040276 -0.000009632 -0.000012266 0.000036852 -0.000027949 0.000004589 0.000001501 0.000036583 0.000027285 -0.000033169 -0.000049391 0.000053696 -0.000026793 0.000041999 -0.000034856 0.000039339 -0.000014546 -0.000003094 -0.000038294 0.000010103 0.000020022 -0.000006252 0.000009581 -0.000018540 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; 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/ CONF34 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 30 293.9833918524 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) -0.0160468586 0.000000 1.852413 0.000000 0.960932 2.298914 0.000000 1.703149 3.403200 2.201130 0.000000 1.651592 2.174096 2.319489 2.186730 0.000000 3.151720 2.954529 4.073689 3.389739 3.093112 0.000000 2.671867 3.263566 3.384033 2.667532 3.492966 1.895855 0.000000 1.720752 2.477392 2.406842 2.138158 2.791693 2.167682 0.995238 0.000000 2.818112 0.984715 3.265856 4.286677 2.801459 3.143503 3.854435 3.224227 0.000000 3.059490 1.518378 3.721743 4.260434 2.875068 2.378443 3.461877 3.051332 0.969979 0.000000 2.847206 3.844421 3.550263 2.226555 3.524165 2.329904 0.967096 1.509491 4.517565 4.132927 0.000000 3.135198 2.845997 4.065163 3.374263 2.278688 1.530564 3.081160 2.975880 2.942012 2.259810 3.260222 0.000000 2.639153 2.772016 3.312831 2.933632 1.003446 3.263208 4.099713 3.552785 3.118437 3.035170 4.093930 2.022100 0.000000 2.970961 2.494860 3.561067 3.684756 1.527128 3.508556 4.521623 3.925134 2.580379 2.604277 4.696394 2.249228 0.964080 0.000000 2.690633 4.307449 3.182238 0.999705 2.890692 3.721198 3.012261 2.783759 5.138021 4.990431 2.281215 3.714925 3.420431 4.287965 0.000000 3.000180 4.389642 3.607670 1.533905 2.636772 3.647416 3.438269 3.238794 5.117214 4.898071 2.759074 3.302733 2.895064 3.834012 0.962478 0.000000 3.565889 3.051071 4.496410 3.899184 3.069863 0.978534 2.851559 2.968700 3.007380 2.131864 3.214952 0.973625 2.953521 3.051090 4.232647 3.955134 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:.3964,-.6395,-1.2356;-1.4188,-.2702,-1.2236;.5547,-1.0936,-2.0675;1.8479,-.6418,-.3446;-.1459,-1.4098,.1209;-.414,1.5855,.8443;.9325,1.861,-.4616;.6689,1.0356,-.9512;-2.3546,-.084,-.9801;-2.2498,.5185,-.2272;1.7448,1.5603,-.0316;-.8225,.2676,1.5068;-.5458,-1.6711,1.0034;-1.4795,-1.7567,.7791;2.6008,-.5276,.3031;2.2423,-.8993,1.1152;-1.0954,1.1991,1.4308; 1.9937486 1.3843080 1.2386480 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= 4.33D-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 -458.299120241184 -458.299120241 1 4.568453485665e+02 -1.682624548772e+03 4.735127349709e+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. PT38.500S Tue Jul 18 13:32:11 2023 -18.96818 -18.96770 -18.96416 -18.96165 -18.95112 -18.91858 -0.86433 -0.85582 -0.85231 -0.84365 -0.83735 -0.76894 -0.37761 -0.37360 -0.36937 -0.36409 -0.35387 -0.28195 -0.25600 -0.25111 -0.24563 -0.23269 -0.22039 -0.16943 -0.16707 -0.16040 -0.15725 -0.14924 -0.12624 -0.12463 0.14425 0.18748 0.19048 0.20122 0.23208 0.23742 0.24756 0.25502 0.26119 0.28644 0.28858 0.29767 0.31008 0.31283 0.31621 0.33174 0.34224 0.35082 0.35166 0.36490 0.36676 0.37706 0.38066 0.39372 0.40115 0.41135 0.42135 0.43677 0.44692 0.47328 0.48678 0.54215 0.55323 0.57752 0.60100 0.65875 0.67213 0.67477 0.68293 0.69239 0.70125 0.73425 0.75447 0.76694 0.77500 0.78923 1.07034 1.09055 1.10205 1.10942 1.12791 1.15856 1.15940 1.16244 1.17271 1.17756 1.18553 1.19942 1.21028 1.22848 1.23868 1.24444 1.29161 1.31327 1.37243 1.39395 1.42315 1.44010 1.44382 1.45800 1.49170 1.50834 1.52030 1.53943 1.55774 1.56977 1.58213 1.59430 1.63114 1.65847 1.67958 1.68270 1.70956 1.74649 1.76771 1.80427 1.83576 1.88325 1.89660 1.92049 1.93710 1.96168 2.05915 2.18243 2.19796 2.21288 2.24475 2.31640 2.36389 2.43055 2.48021 2.55733 2.61175 2.62961 2.66272 2.73347 2.75810 2.79058 2.82870 2.85403 2.88551 2.90060 2.91825 2.94084 3.05291 3.22265 3.23936 3.25362 3.26673 3.26888 3.27967 3.28271 3.29323 3.30598 3.31526 3.34289 3.35767 3.42666 3.47311 3.47847 3.49345 3.52434 3.54806 3.81113 3.84020 3.86246 3.88431 3.94201 4.04945 4.05788 4.06600 4.06945 4.09322 4.11856 5.12771 5.13301 5.16473 5.17724 5.20434 5.26130 5.34155 5.48435 5.51190 5.52028 5.54548 5.59693 5.74286 5.77143 5.80187 5.81963 5.85769 5.86058 50.03167 50.04486 50.04816 50.06135 50.07273 50.16934 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 -1.138910 0.379972 0.238094 0.402298 0.396278 0.378294 -0.709224 0.386400 -0.687979 0.296991 0.298475 0.331242 -0.687870 0.254403 -0.671875 0.246014 -0.712603 -1.00000 0.8895 -1.4970 0.2048 1.7533 -65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737 -8.6148 1.6034 7.0115 2.2501 -1.0258 1.2737 -8.1567 -9.6373 -10.4951 -3.0016 2.4516 16.5725 17.6139 -9.9612 -6.2958 7.5778 -889.6115 -468.1892 -307.6998 29.8145 -46.9718 -3.8065 23.8065 4.3277 1.1597 -180.0122 -179.9594 -136.4637 -13.7840 15.0442 2.9866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF34 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2991202 RMSD=3.243e-09 Dipole=-0.2938896,-0.2754304,-0.5599957 Quadrupole=0.7902688,0.849316,-1.6395848,3.0082954,-5.1160922,1.3580999 PG=C01 [X(H11O6)] 0 -1.2907389467 -0.5721185229 0.2643078845 0 -0.036255107 -1.2371412957 1.4540341626 0 -2.1030010961 -1.044322314 0.4659105681 0 -1.5678057644 0.4003046436 -1.106218664 0 -0.1134964839 -1.1859259878 -0.7180857908 0 1.2439044435 1.2755425964 0.5726421609 0 -0.5202299787 1.9263583879 0.8145811555 0 -0.8910594277 1.0029232012 0.8304241212 0 0.7839965875 -1.5303056339 1.9132795563 0 1.4017452017 -0.8144710748 1.6968840329 0 -0.7911734457 2.2110230437 -0.0690652238 0 1.7056081368 0.1312355279 -0.3329062455 0 0.7348826279 -1.4147795539 -1.2026296702 0 1.1506944285 -2.0331407767 -0.5909261925 0 -1.5500522777 1.0403683309 -1.8739506946 0 -0.8039721941 0.7277472949 -2.3954831212 0 2.0280912545 0.7281555015 0.3654041047 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; 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/ CONF34 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 30 293.9833918524 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) -0.0160468586 0.000000 1.852413 0.000000 0.960932 2.298914 0.000000 1.703149 3.403200 2.201130 0.000000 1.651592 2.174096 2.319489 2.186730 0.000000 3.151720 2.954529 4.073689 3.389739 3.093112 0.000000 2.671867 3.263566 3.384033 2.667532 3.492966 1.895855 0.000000 1.720752 2.477392 2.406842 2.138158 2.791693 2.167682 0.995238 0.000000 2.818112 0.984715 3.265856 4.286677 2.801459 3.143503 3.854435 3.224227 0.000000 3.059490 1.518378 3.721743 4.260434 2.875068 2.378443 3.461877 3.051332 0.969979 0.000000 2.847206 3.844421 3.550263 2.226555 3.524165 2.329904 0.967096 1.509491 4.517565 4.132927 0.000000 3.135198 2.845997 4.065163 3.374263 2.278688 1.530564 3.081160 2.975880 2.942012 2.259810 3.260222 0.000000 2.639153 2.772016 3.312831 2.933632 1.003446 3.263208 4.099713 3.552785 3.118437 3.035170 4.093930 2.022100 0.000000 2.970961 2.494860 3.561067 3.684756 1.527128 3.508556 4.521623 3.925134 2.580379 2.604277 4.696394 2.249228 0.964080 0.000000 2.690633 4.307449 3.182238 0.999705 2.890692 3.721198 3.012261 2.783759 5.138021 4.990431 2.281215 3.714925 3.420431 4.287965 0.000000 3.000180 4.389642 3.607670 1.533905 2.636772 3.647416 3.438269 3.238794 5.117214 4.898071 2.759074 3.302733 2.895064 3.834012 0.962478 0.000000 3.565889 3.051071 4.496410 3.899184 3.069863 0.978534 2.851559 2.968700 3.007380 2.131864 3.214952 0.973625 2.953521 3.051090 4.232647 3.955134 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:.3964,-.6395,-1.2356;-1.4188,-.2702,-1.2236;.5547,-1.0936,-2.0675;1.8479,-.6418,-.3446;-.1459,-1.4098,.1209;-.414,1.5855,.8443;.9325,1.861,-.4616;.6689,1.0356,-.9512;-2.3546,-.084,-.9801;-2.2498,.5185,-.2272;1.7448,1.5603,-.0316;-.8225,.2676,1.5068;-.5458,-1.6711,1.0034;-1.4795,-1.7567,.7791;2.6008,-.5276,.3031;2.2423,-.8993,1.1152;-1.0954,1.1991,1.4308; 1.9937486 1.3843080 1.2386480 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= 4.33D-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 -458.299120241184 -458.299120241 1 4.568453485665e+02 -1.682624548772e+03 4.735127349709e+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. PT421.600S Tue Jul 18 13:33:10 2023 -18.96818 -18.96770 -18.96416 -18.96165 -18.95112 -18.91858 -0.86433 -0.85582 -0.85231 -0.84365 -0.83735 -0.76894 -0.37761 -0.37360 -0.36937 -0.36409 -0.35387 -0.28195 -0.25600 -0.25111 -0.24563 -0.23269 -0.22039 -0.16943 -0.16707 -0.16040 -0.15725 -0.14924 -0.12624 -0.12463 0.14425 0.18748 0.19048 0.20122 0.23208 0.23742 0.24756 0.25502 0.26119 0.28644 0.28858 0.29767 0.31008 0.31283 0.31621 0.33174 0.34224 0.35082 0.35166 0.36490 0.36676 0.37706 0.38066 0.39372 0.40115 0.41135 0.42135 0.43677 0.44692 0.47328 0.48678 0.54215 0.55323 0.57752 0.60100 0.65875 0.67213 0.67477 0.68293 0.69239 0.70125 0.73425 0.75447 0.76694 0.77500 0.78923 1.07034 1.09055 1.10205 1.10942 1.12791 1.15856 1.15940 1.16244 1.17271 1.17756 1.18553 1.19942 1.21028 1.22848 1.23868 1.24444 1.29161 1.31327 1.37243 1.39395 1.42315 1.44010 1.44382 1.45800 1.49170 1.50834 1.52030 1.53943 1.55774 1.56977 1.58213 1.59430 1.63114 1.65847 1.67958 1.68270 1.70956 1.74649 1.76771 1.80427 1.83576 1.88325 1.89660 1.92049 1.93710 1.96168 2.05915 2.18243 2.19796 2.21288 2.24475 2.31640 2.36389 2.43055 2.48021 2.55733 2.61175 2.62961 2.66272 2.73347 2.75810 2.79058 2.82870 2.85403 2.88551 2.90060 2.91825 2.94084 3.05291 3.22265 3.23936 3.25362 3.26673 3.26888 3.27967 3.28271 3.29323 3.30598 3.31526 3.34289 3.35767 3.42666 3.47311 3.47847 3.49345 3.52434 3.54806 3.81113 3.84020 3.86246 3.88431 3.94201 4.04945 4.05788 4.06600 4.06945 4.09322 4.11856 5.12771 5.13301 5.16473 5.17724 5.20434 5.26130 5.34155 5.48435 5.51190 5.52028 5.54548 5.59693 5.74286 5.77143 5.80187 5.81963 5.85769 5.86058 50.03167 50.04486 50.04816 50.06135 50.07273 50.16934 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 -1.138910 0.379972 0.238094 0.402298 0.396278 0.378294 -0.709224 0.386400 -0.687979 0.296991 0.298475 0.331242 -0.687870 0.254403 -0.671875 0.246014 -0.712603 -1.00000 0.8895 -1.4970 0.2048 1.7533 -65.8984 -55.6803 -50.2722 2.2501 -1.0258 1.2737 -8.6148 1.6034 7.0115 2.2501 -1.0258 1.2737 -8.1567 -9.6373 -10.4951 -3.0016 2.4516 16.5725 17.6139 -9.9612 -6.2958 7.5778 -889.6115 -468.1892 -307.6998 29.8145 -46.9718 -3.8065 23.8065 4.3277 1.1597 -180.0122 -179.9594 -136.4637 -13.7840 15.0442 2.9866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF34 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2991202 RMSD=3.243e-09 Dipole=-0.2938896,-0.2754304,-0.5599957 Quadrupole=0.7902688,0.849316,-1.6395848,3.0082954,-5.1160922,1.3580999 PG=C01 [X(H11O6)] 0 -1.2907389467 -0.5721185229 0.2643078845 0 -0.036255107 -1.2371412957 1.4540341626 0 -2.1030010961 -1.044322314 0.4659105681 0 -1.5678057644 0.4003046436 -1.106218664 0 -0.1134964839 -1.1859259878 -0.7180857908 0 1.2439044435 1.2755425964 0.5726421609 0 -0.5202299787 1.9263583879 0.8145811555 0 -0.8910594277 1.0029232012 0.8304241212 0 0.7839965875 -1.5303056339 1.9132795563 0 1.4017452017 -0.8144710748 1.6968840329 0 -0.7911734457 2.2110230437 -0.0690652238 0 1.7056081368 0.1312355279 -0.3329062455 0 0.7348826279 -1.4147795539 -1.2026296702 0 1.1506944285 -2.0331407767 -0.5909261925 0 -1.5500522777 1.0403683309 -1.8739506946 0 -0.8039721941 0.7277472949 -2.3954831212 0 2.0280912545 0.7281555015 0.3654041047 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:-1.2907,-.5721,.2643;-.0363,-1.2371,1.454;-2.103,-1.0443,.4659;-1.5678,.4003,-1.1062;-.1135,-1.1859,-.7181;1.2439,1.2755,.5726;-.5202,1.9264,.8146;-.8911,1.0029,.8304;.784,-1.5303,1.9133;1.4017,-.8145,1.6969;-.7912,2.211,-.0691;1.7056,.1312,-.3329;.7349,-1.4148,-1.2026;1.1507,-2.0331,-.5909;-1.5501,1.0404,-1.874;-.804,.7277,-2.3955;2.0281,.7282,.3654; 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/ CONF34 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 30 293.9833918524 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) -0.0160468586 0.000000 1.852413 0.000000 0.960932 2.298914 0.000000 1.703149 3.403200 2.201130 0.000000 1.651592 2.174096 2.319489 2.186730 0.000000 3.151720 2.954529 4.073689 3.389739 3.093112 0.000000 2.671867 3.263566 3.384033 2.667532 3.492966 1.895855 0.000000 1.720752 2.477392 2.406842 2.138158 2.791693 2.167682 0.995238 0.000000 2.818112 0.984715 3.265856 4.286677 2.801459 3.143503 3.854435 3.224227 0.000000 3.059490 1.518378 3.721743 4.260434 2.875068 2.378443 3.461877 3.051332 0.969979 0.000000 2.847206 3.844421 3.550263 2.226555 3.524165 2.329904 0.967096 1.509491 4.517565 4.132927 0.000000 3.135198 2.845997 4.065163 3.374263 2.278688 1.530564 3.081160 2.975880 2.942012 2.259810 3.260222 0.000000 2.639153 2.772016 3.312831 2.933632 1.003446 3.263208 4.099713 3.552785 3.118437 3.035170 4.093930 2.022100 0.000000 2.970961 2.494860 3.561067 3.684756 1.527128 3.508556 4.521623 3.925134 2.580379 2.604277 4.696394 2.249228 0.964080 0.000000 2.690633 4.307449 3.182238 0.999705 2.890692 3.721198 3.012261 2.783759 5.138021 4.990431 2.281215 3.714925 3.420431 4.287965 0.000000 3.000180 4.389642 3.607670 1.533905 2.636772 3.647416 3.438269 3.238794 5.117214 4.898071 2.759074 3.302733 2.895064 3.834012 0.962478 0.000000 3.565889 3.051071 4.496410 3.899184 3.069863 0.978534 2.851559 2.968700 3.007380 2.131864 3.214952 0.973625 2.953521 3.051090 4.232647 3.955134 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:.3964,-.6395,-1.2356;-1.4188,-.2702,-1.2236;.5547,-1.0936,-2.0675;1.8479,-.6418,-.3446;-.1459,-1.4098,.1209;-.414,1.5855,.8443;.9325,1.861,-.4616;.6689,1.0356,-.9512;-2.3546,-.084,-.9801;-2.2498,.5185,-.2272;1.7448,1.5603,-.0316;-.8225,.2676,1.5068;-.5458,-1.6711,1.0034;-1.4795,-1.7567,.7791;2.6008,-.5276,.3031;2.2423,-.8993,1.1152;-1.0954,1.1991,1.4308; 1.9937486 1.3843080 1.2386480 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 -458.302918336441 -458.318122298341 -0.015203961900 -458.318254548654 -0.000132250313 -458.318413259230 -0.000158710576 -458.318443516185 -0.000030256954 -458.318444394913 -0.000000878729 -458.318444633258 -0.000000238344 -458.318444639792 -0.000000006534 -458.318444639951 -0.000000000158 -458.318444640043 -0.000000000092 -458.318444640 10 4.567741961409e+02 -1.682771119945e+03 4.737111341707e+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. PT783.800S Tue Jul 18 13:34:51 2023 -18.96601 -18.96452 -18.96206 -18.95933 -18.94916 -18.91499 -0.85992 -0.85134 -0.84806 -0.83945 -0.83331 -0.76478 -0.37295 -0.36944 -0.36512 -0.36025 -0.35002 -0.27857 -0.25435 -0.24981 -0.24439 -0.23159 -0.21825 -0.16713 -0.16527 -0.15871 -0.15537 -0.14759 -0.12284 -0.12113 0.14499 0.18695 0.18990 0.20038 0.23077 0.23585 0.24755 0.25468 0.25990 0.28451 0.28834 0.29654 0.30821 0.30956 0.31367 0.33065 0.34060 0.35057 0.35155 0.36312 0.36642 0.37458 0.38019 0.39032 0.39794 0.41006 0.41761 0.42907 0.44418 0.46541 0.48269 0.52182 0.53989 0.56083 0.59085 0.62940 0.63938 0.64248 0.65184 0.66474 0.66724 0.68117 0.68777 0.70046 0.70427 0.72435 0.74393 0.74906 0.75967 0.79424 0.79677 0.84186 0.85844 0.87288 0.89146 0.91491 0.92894 0.95778 0.97185 0.99017 0.99854 1.00749 1.01847 1.03000 1.04087 1.04880 1.06221 1.07136 1.08774 1.09142 1.09680 1.11007 1.11125 1.12505 1.14500 1.14997 1.15414 1.17113 1.17841 1.18802 1.20193 1.20515 1.20947 1.23125 1.23388 1.24355 1.26881 1.28345 1.29854 1.30189 1.32207 1.34510 1.35336 1.38433 1.39574 1.42425 1.42993 1.45920 1.46143 1.49262 1.50374 1.51688 1.53936 1.56375 1.58537 1.60786 1.62423 1.64042 1.65858 1.67014 1.67443 1.69266 1.72110 1.72899 1.74081 1.77575 1.79102 1.80431 1.84555 1.91505 2.00121 2.04370 2.06080 2.10065 2.11434 2.12495 2.15736 2.21179 2.24374 2.30887 2.38133 2.50668 2.65531 2.80878 2.83123 2.84267 2.86905 2.89597 2.93113 2.96938 2.99460 3.01487 3.07155 3.13058 3.21689 3.22936 3.25098 3.29584 3.30808 3.32627 3.35534 3.37161 3.40802 3.44088 3.44865 3.49734 3.52784 3.55535 3.56617 3.57410 3.58540 3.60555 3.62254 3.63959 3.64744 3.66415 3.69389 3.70065 3.71056 3.72522 3.73028 3.74791 3.76564 3.92512 3.95482 4.01801 4.06108 4.10131 4.11541 4.14426 4.19492 4.21912 4.24035 4.25266 4.27975 4.28285 4.31773 4.32405 4.36412 4.40165 4.43622 4.47253 4.49500 4.55987 4.56688 4.57479 4.78090 4.82203 4.83641 4.86137 4.92198 4.94464 4.97683 5.02413 5.07207 5.07475 5.15277 5.16026 5.16662 5.16885 5.17435 5.17907 5.23548 5.26881 5.28776 5.31289 5.32721 5.34422 5.34909 5.35133 5.39762 5.41346 5.42000 5.43107 5.43853 5.44992 5.47516 5.49043 5.51921 5.54014 5.54210 5.55253 5.58179 5.58498 5.60156 5.61917 5.63319 5.65198 5.67298 5.68679 5.70010 5.74554 5.75645 5.76014 5.76755 5.77588 5.78180 5.80063 5.82923 5.84175 5.84892 5.90219 5.96567 5.99859 6.10206 6.13438 7.03861 7.08285 7.12123 7.14864 7.15668 7.15932 7.16918 7.18329 7.20601 7.22150 7.31303 14.48796 14.49688 14.50111 14.51414 14.51667 14.51931 14.53112 14.53516 14.54339 14.55378 14.56833 14.57893 14.58399 14.59218 14.60491 14.61858 14.69683 14.70688 14.78189 14.79984 14.80793 14.82937 14.83577 14.86143 15.17192 15.22737 15.23087 15.24541 15.25095 15.26132 50.15610 50.17629 50.18078 50.19606 50.19929 50.30514 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 -1.102049 0.426401 0.175872 0.492498 0.475887 0.390185 -0.729550 0.421191 -0.737069 0.296562 0.277168 0.324084 -0.703942 0.221818 -0.738056 0.237009 -0.728007 -1.00000 0.8202 -1.3416 0.2527 1.5927 -64.6541 -55.1266 -49.8120 2.1413 -0.9555 1.1708 -8.1232 1.4043 6.7189 2.1413 -0.9555 1.1708 -7.8663 -7.9728 -9.6803 -3.0764 2.4573 15.8188 16.4621 -9.8349 -5.7991 6.9297 -869.4610 -463.4709 -305.8868 29.4470 -44.2042 -3.8868 22.1816 4.2949 0.8876 -179.6014 -177.9425 -134.6540 -12.0106 14.2328 2.2878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF34 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3184446 RMSD=3.539e-09 Dipole=-0.2492066,-0.2359084,-0.5242948 Quadrupole=0.7650613,0.7582533,-1.5233145,2.8172484,-4.8835221,1.2367708 PG=C01 [X(H11O6)] 0 -1.2907389467 -0.5721185229 0.2643078845 0 -0.036255107 -1.2371412957 1.4540341626 0 -2.1030010961 -1.044322314 0.4659105681 0 -1.5678057644 0.4003046436 -1.106218664 0 -0.1134964839 -1.1859259878 -0.7180857908 0 1.2439044435 1.2755425964 0.5726421609 0 -0.5202299787 1.9263583879 0.8145811555 0 -0.8910594277 1.0029232012 0.8304241212 0 0.7839965875 -1.5303056339 1.9132795563 0 1.4017452017 -0.8144710748 1.6968840329 0 -0.7911734457 2.2110230437 -0.0690652238 0 1.7056081368 0.1312355279 -0.3329062455 0 0.7348826279 -1.4147795539 -1.2026296702 0 1.1506944285 -2.0331407767 -0.5909261925 0 -1.5500522777 1.0403683309 -1.8739506946 0 -0.8039721941 0.7277472949 -2.3954831212 0 2.0280912545 0.7281555015 0.3654041047