Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization acidity/ CONF37 water 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 scrf=(smd,Solvent=Water) 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:1.4546,-.6505,.3561;.4957,.011,1.3959;2.2486,-1.0108,.7582;.127,1.7961,-.8726;.5086,-1.7317,-.0947;1.7233,.4498,-.6384;-2.2967,-.5864,-.4316;-1.5781,-1.2534,-.4251;-.1966,.4652,1.9782;-1.0096,-.0024,1.7625;-1.8311,.2539,-.5414;2.2916,1.8995,-.8373;-.2091,-2.3963,-.3994;-.4123,-2.9111,.3867;-.7271,2.0261,-.4502;-.6021,1.705,.4569;1.7848,1.2271,-1.3019; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187278/Gau-27037.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187278/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF37 water 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 2 4 4 5 6 7 7 8 9 12 13 15 2 3 5 6 9 15 17 13 17 8 11 13 10 17 14 16 1.5615 0.9602 1.5056 1.5073 1.0122 0.9803 1.8045 1.0245 1.0239 0.9805 0.967 1.7835 0.9624 0.9616 0.9614 0.9704 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 2 2 2 3 3 5 8 2 5 5 8 4 4 4 6 1 1 1 1 1 1 7 9 13 13 13 15 17 17 17 3 5 6 5 6 6 11 10 8 14 14 16 6 12 12 112.8216 96.7628 103.8605 112.0614 113.7481 116.02 103.8273 103.3472 97.2577 104.6093 101.1109 102.2869 91.7195 98.5529 104.4406 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 15 1 1 7 1 15 1 1 7 2 4 5 6 8 2 4 5 6 8 9 17 13 17 13 9 17 13 17 13 4 2 10 11 2 4 2 10 11 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.5105 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 168.1848 175.3364 173.198 177.3522 176.087 183.4383 176.5456 178.2523 181.5492 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 5 6 2 2 3 3 6 6 2 2 3 3 5 5 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 15 15 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 13 13 17 17 10 10 10 8 14 8 14 8 14 4 12 4 12 4 12 5 14 6 12 -126.5914 -8.9195 109.2833 41.9607 -60.6723 159.7692 57.1362 -65.903 -168.5361 -29.9629 68.2488 -153.0043 -54.7926 73.2108 171.4225 23.8601 130.1909 31.8276 -72.4791 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 304 204 290.8219471170 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= 2.87D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 29 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00259 0.00304 0.00586 0.00705 0.01268 0.01453 0.02011 0.02274 0.02444 0.02859 0.03082 0.03819 0.04576 0.04947 0.05059 0.05599 0.06125 0.06771 0.07289 0.07802 0.08610 0.08984 0.10234 0.11175 0.11700 0.13188 0.14579 0.16081 0.17822 0.20461 0.22129 0.38754 0.43189 0.44360 0.51887 0.52433 0.54398 0.54927 0.55198 0.55391 0.57147 0.64511 1.23797 2.67436 -3.35671858e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.00151 1.82042 2.97695 3.00121 1.91846 1.85496 3.47306 1.92271 1.91851 1.85400 1.84915 3.44259 1.82242 1.82235 1.82246 1.85389 2.02040 1.71629 1.77544 1.97816 2.02321 1.91753 1.81896 1.83898 1.74211 1.83834 1.88607 1.79456 1.59334 1.89113 1.84128 3.01214 2.92640 3.10966 2.99599 3.10816 3.12224 3.08458 3.04206 3.12575 3.16898 -1.69793 0.43282 2.38297 1.01941 -0.92071 -3.11243 1.23064 -0.81300 -2.75311 -0.47170 1.41804 -2.68724 -0.79750 1.31012 -3.08332 -0.09808 1.81464 0.42639 -1.41226 -0.00000 -0.00004 0.00007 0.00004 -0.00001 -0.00008 0.00000 0.00004 0.00003 -0.00010 -0.00002 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00001 -0.00008 0.00005 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00008 0.00006 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00156 -0.00006 0.00064 0.00069 -0.00044 -0.00005 -0.00025 -0.00017 -0.00016 -0.00015 0.00001 0.00089 -0.00003 -0.00005 -0.00007 -0.00001 -0.00011 0.00002 -0.00059 0.00017 0.00035 0.00004 -0.00001 -0.00033 -0.00038 -0.00006 0.00004 -0.00015 -0.00045 0.00101 -0.00013 -0.00010 0.00100 0.00050 0.00035 0.00009 0.00022 -0.00012 0.00021 0.00021 -0.00040 0.00028 0.00049 0.00041 -0.00028 -0.00029 -0.00027 -0.00028 0.00026 0.00025 -0.00028 0.00071 0.00010 0.00109 -0.00040 0.00059 0.00092 0.00071 0.00038 0.00051 -0.00018 -0.00001 0.00051 0.00031 0.00009 -0.00006 0.00025 -0.00003 -0.00000 -0.00006 -0.00002 0.00029 0.00002 -0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00016 -0.00005 -0.00001 0.00022 0.00004 -0.00015 0.00013 -0.00013 -0.00017 -0.00000 -0.00006 0.00012 -0.00004 0.00010 -0.00012 -0.00005 0.00008 -0.00036 -0.00037 0.00007 -0.00009 0.00008 -0.00004 0.00004 -0.00009 0.00009 -0.00009 0.00010 -0.00012 0.00007 0.00004 0.00023 -0.00012 -0.00000 0.00002 0.00013 -0.00010 0.00002 -0.00006 -0.00025 -0.00025 -0.00018 0.00138 -0.00007 0.00114 0.00100 -0.00035 -0.00011 -0.00000 -0.00020 -0.00016 -0.00021 -0.00002 0.00117 -0.00001 -0.00006 -0.00006 -0.00004 -0.00012 0.00003 -0.00075 0.00013 0.00034 0.00026 0.00003 -0.00048 -0.00025 -0.00019 -0.00013 -0.00015 -0.00051 0.00112 -0.00017 -0.00000 0.00088 0.00045 0.00042 -0.00027 -0.00015 -0.00004 0.00012 0.00029 -0.00044 0.00032 0.00039 0.00050 -0.00037 -0.00019 -0.00039 -0.00021 0.00031 0.00049 -0.00040 0.00071 0.00012 0.00122 -0.00050 0.00061 0.00087 0.00046 0.00012 0.00033 3.00289 1.82036 2.97810 3.00221 1.91811 1.85485 3.47306 1.92251 1.91836 1.85379 1.84913 3.44376 1.82241 1.82229 1.82240 1.85385 2.02028 1.71631 1.77468 1.97829 2.02355 1.91779 1.81899 1.83849 1.74186 1.83815 1.88594 1.79441 1.59282 1.89225 1.84111 3.01214 2.92729 3.11011 2.99641 3.10789 3.12209 3.08454 3.04218 3.12605 3.16854 -1.69761 0.43321 2.38347 1.01904 -0.92090 -3.11281 1.23044 -0.81269 -2.75262 -0.47210 1.41875 -2.68712 -0.79627 1.30963 -3.08271 -0.09721 1.81510 0.42652 -1.41193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000032 0.001787 0.000604 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.582652e-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 2 4 4 5 6 7 7 8 9 12 13 15 2 3 5 6 9 15 17 13 17 8 11 13 10 17 14 16 1.5883 0.9633 1.5753 1.5882 1.0152 0.9816 1.8379 1.0175 1.0152 0.9811 0.9785 1.8217 0.9644 0.9643 0.9644 0.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 2 3 3 5 8 2 5 5 8 4 4 4 6 1 1 1 1 1 1 7 9 13 13 13 15 17 17 17 3 5 6 5 6 6 11 10 8 14 14 16 6 12 12 115.7602 98.3359 101.725 113.3404 115.9212 109.8663 104.2185 105.3656 99.8155 105.3293 108.0637 102.8207 91.2915 108.3537 105.4973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 15 1 1 7 1 15 1 1 2 4 5 6 8 2 4 5 6 9 17 13 17 13 9 17 13 17 4 2 10 11 2 4 2 10 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.5831 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.6706 178.1706 171.6576 178.0845 178.8912 176.7333 174.297 179.0925 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3 5 6 2 2 3 3 6 6 2 2 3 3 5 5 11 11 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 15 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 13 13 17 10 10 10 8 14 8 14 8 14 4 12 4 12 4 12 5 14 6 -97.284 24.7985 136.5344 58.4076 -52.7528 -178.3289 70.5106 -46.5812 -157.7416 -27.0266 81.2475 -153.9673 -45.6932 75.0645 -176.6614 -5.6196 103.9711 24.4305 -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) -0.0150348247 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:1.4546,-.6505,.3561;.4957,.011,1.3959;2.2486,-1.0108,.7582;.127,1.7961,-.8726;.5086,-1.7317,-.0947;1.7233,.4498,-.6384;-2.2967,-.5864,-.4316;-1.5781,-1.2534,-.4251;-.1966,.4652,1.9782;-1.0096,-.0024,1.7625;-1.8311,.2539,-.5414;2.2916,1.8995,-.8373;-.2091,-2.3962,-.3994;-.4123,-2.9111,.3867;-.7271,2.0261,-.4503;-.6021,1.705,.4569;1.7848,1.2271,-1.3019; 0.000000 1.561524 0.000000 0.960211 2.126847 0.000000 3.042677 2.910052 3.878011 0.000000 1.505627 2.293250 2.067594 3.632577 0.000000 1.507322 2.416212 2.088005 2.101285 2.555404 0.000000 3.833634 3.390328 4.717622 3.427179 3.048727 4.156619 0.000000 3.189194 3.035731 4.012881 3.522396 2.166150 3.721038 0.980453 0.000000 2.569549 1.012248 3.105827 3.162717 3.101654 3.245463 3.364986 3.261569 0.000000 2.910370 1.549377 3.555500 3.386731 2.957057 3.665747 2.609862 2.583317 0.962369 0.000000 3.524073 3.037476 4.464591 2.514402 3.100976 3.561130 0.966994 1.532823 3.010722 2.459336 0.000000 2.937278 3.432066 3.319238 2.167281 4.112900 1.569733 5.234217 5.008531 4.021907 4.612406 4.448799 0.000000 2.527077 3.084622 3.049624 4.232323 1.024508 3.448418 2.763073 1.783513 3.720336 3.323380 3.110352 4.989862 0.000000 2.931900 3.222048 3.290847 4.902428 1.571840 4.111829 3.102346 2.183111 3.738787 3.272588 3.590465 5.652487 0.961362 0.000000 3.546058 2.994049 4.420211 0.980255 3.971672 2.919749 3.047826 3.388212 2.935165 3.015090 2.089885 3.046075 4.452876 5.017488 0.000000 3.128681 2.226321 3.948782 1.519029 3.653541 2.860568 2.985233 3.237680 2.003942 2.187633 2.147693 3.175913 4.208060 4.620480 0.970405 0.000000 2.526610 3.227876 3.076938 1.804505 3.441026 1.023857 4.550328 4.269809 3.907157 4.325642 3.821018 0.961625 4.233108 4.980287 2.770133 3.003211 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:.2412,-1.5453,.4511;.077,-.352,1.4449;.34,-2.3901,.8966;1.6526,.9163,-.6473;-1.1035,-1.4097,-.2124;1.4335,-1.157,-.3854;-1.718,1.5315,-.7288;-1.8511,.5602,-.7152;-.0354,.4913,1.9934;-.8431,.8789,1.6419;-.7569,1.6334,-.6972;2.9595,-.7896,-.3659;-2.0033,-1.216,-.6624;-2.6531,-1.3256,.0376;1.2908,1.7579,-.2984;.966,1.4957,.5776;2.197,-.7769,-.9518; 1.7626142 1.4443592 1.1896493 -19.10600 -19.10288 -19.09944 -19.09943 -19.09908 -19.05965 -1.00475 -0.99538 -0.98649 -0.98542 -0.97947 -0.91740 -0.51755 -0.51320 -0.51034 -0.50719 -0.50668 -0.42105 -0.40143 -0.39810 -0.39469 -0.37966 -0.36158 -0.31189 -0.30853 -0.30488 -0.30377 -0.30125 -0.27171 -0.26800 0.01753 0.05863 0.06649 0.07993 0.10201 0.11052 0.12216 0.12778 0.13163 0.15239 0.16315 0.16442 0.17645 0.17743 0.18777 0.19222 0.20052 0.20854 0.22681 0.23097 0.24767 0.25070 0.26035 0.26645 0.27030 0.28180 0.28891 0.33203 0.34398 0.35217 0.38238 0.40782 0.43703 0.45192 0.47956 0.51406 0.52548 0.53917 0.54832 0.56226 0.59155 0.61049 0.61926 0.63425 0.65776 0.68296 0.92209 0.94743 0.96421 0.96695 0.99493 1.00388 1.02352 1.02951 1.03037 1.03872 1.04187 1.07451 1.08470 1.10734 1.10938 1.13070 1.14557 1.15732 1.24552 1.26498 1.27951 1.28649 1.31005 1.31389 1.32963 1.35838 1.37949 1.42328 1.43648 1.43980 1.45898 1.50153 1.51138 1.52176 1.54614 1.57691 1.58372 1.61399 1.62142 1.64317 1.68849 1.70380 1.74004 1.77055 1.77685 1.82828 1.98477 2.05343 2.06034 2.07316 2.11296 2.17081 2.21464 2.26967 2.36632 2.37728 2.45957 2.55696 2.59514 2.63464 2.64467 2.66380 2.71709 2.73090 2.75965 2.78184 2.81669 2.86800 3.00728 3.08141 3.09884 3.11458 3.13145 3.14114 3.14790 3.16317 3.16496 3.17219 3.17796 3.20295 3.28801 3.31093 3.32382 3.33732 3.34886 3.38736 3.40079 3.66427 3.71720 3.75629 3.77410 3.80681 3.89298 3.92881 3.93862 3.95053 3.95872 3.99247 4.97395 5.01409 5.03495 5.04250 5.06288 5.09520 5.11845 5.33385 5.36763 5.39565 5.42010 5.47320 5.57770 5.71134 5.73241 5.75963 5.76412 5.77405 49.89084 49.90594 49.91955 49.93391 49.93951 50.01709 1-A. 0.5031 -3.8989 3.7469 5.4308 -49.6958 -56.7192 -59.6383 0.8194 -3.2439 -3.8879 5.6553 -1.3681 -4.2872 0.8194 -3.2439 -3.8879 14.3502 -32.9593 -14.7381 2.8797 -22.4899 33.0215 -2.7962 -2.8511 22.7751 -4.4260 -557.3616 -513.3543 -385.4387 20.1027 -14.9247 -9.7946 -8.9435 -3.0713 -20.0082 -238.4889 -189.5825 -139.8239 -14.5777 -11.7242 3.9258 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; 0.000000 1.588328 0.000000 0.963327 2.186492 0.000000 3.092745 2.882445 3.950384 0.000000 1.575337 2.393737 2.147599 3.608628 0.000000 1.588173 2.463800 2.188119 2.119565 2.589287 0.000000 3.996865 3.886522 4.911827 3.102291 3.127208 3.939275 0.000000 3.328735 3.431092 4.180144 3.267363 2.232915 3.550338 0.981094 0.000000 2.598234 1.015208 3.171666 3.064873 3.221245 3.253418 4.055758 3.785649 0.000000 3.022523 1.574652 3.591533 3.660579 3.204826 3.900171 3.882877 3.578670 0.964381 0.000000 3.654960 3.365641 4.613341 2.209691 3.178921 3.402011 0.978526 1.546501 3.451482 3.457416 0.000000 3.051100 3.600310 3.450015 2.328918 4.161844 1.576021 4.974655 4.816295 4.161413 4.975836 4.276012 0.000000 2.589774 3.209602 3.128075 4.154134 1.017452 3.433169 2.802270 1.821739 3.887965 3.666962 3.165328 4.969777 0.000000 3.017267 3.325409 3.447054 4.758137 1.576101 4.127835 3.240312 2.310485 3.874739 3.445596 3.635907 5.686412 0.964404 0.000000 3.554533 2.933293 4.454915 0.981602 3.885285 2.929099 2.839723 3.180031 2.812902 3.266512 1.863214 3.258872 4.314373 4.774273 0.000000 3.091891 2.122960 3.947746 1.534065 3.530581 2.872244 3.074094 3.200272 1.847400 2.337990 2.185971 3.447360 4.051775 4.359860 0.981038 0.000000 2.596768 3.265149 3.179839 1.837864 3.423744 1.015234 4.093744 3.912870 3.893752 4.585535 3.474302 0.964344 4.141006 4.911926 2.803637 3.056734 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:.2035,-1.6984,-.1429;.4758,-1.0154,1.2649;.3152,-2.6548,-.1729;1.4337,1.1266,-.4092;-1.2909,-1.2384,-.3348;1.1538,-.8581,-1.0985;-1.5756,1.8759,-.328;-1.8275,.9288,-.3745;.6774,-.4686,2.0962;-.1735,-.3439,2.5327;-.6261,1.8608,-.0919;2.608,-.5014,-1.5901;-2.2209,-.8475,-.4675;-2.7136,-1.0866,.3263;1.174,1.6845,.3555;1.0283,1.0248,1.0668;1.6938,-.2012,-1.653; 1.5946292 1.4268008 1.2590285 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.17D-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 1.97947753e-01 -1.53394725e+00 1.47414432e+00 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 0.002417209 -0.000702976 0.000547505 0.001072558 0.000145760 -0.000866159 0.002942335 -0.001414994 0.001130542 0.001686613 -0.000607995 -0.001605927 0.000086817 0.000121642 0.000386957 -0.000468192 -0.000207786 0.000461969 -0.003640072 -0.000697356 -0.000009338 0.001897690 -0.002031488 -0.000363519 -0.000478934 0.003057597 0.001965615 -0.003551927 -0.001207552 0.000324395 0.001810510 0.004894537 -0.000281557 0.002337536 0.002575205 0.000179363 -0.001811425 -0.001425925 -0.002916688 -0.000654127 -0.002713995 0.002152232 -0.003559249 0.000665877 -0.001750832 0.000125091 -0.001532542 0.004295829 -0.000212432 0.001081991 -0.003650386 0.004894537 0.001947253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402209767912 -458.402212552530 -0.000002784618 -458.402212426152 0.000000126378 -458.402212655288 -0.000000229135 -458.402212656735 -0.000000001447 -458.402212657446 -0.000000000711 -458.402212657444 0.000000000002 -458.402212657 7 4.568483690781e+02 -1.671404166940e+03 4.682374440566e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT22840.200S Tue Jul 18 14:03:21 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 -1.145975 0.462303 0.301653 0.404117 0.471136 0.465787 -0.792280 0.423548 -0.777873 0.297648 0.346856 0.302287 -0.817716 0.298679 -0.746339 0.324433 -0.818264 -1.00000 -19.10582 -19.10460 -19.10434 -19.10330 -19.09766 -19.05667 -1.00400 -0.99204 -0.98858 -0.98628 -0.97661 -0.91046 -0.51818 -0.51606 -0.51162 -0.50830 -0.50655 -0.41706 -0.40422 -0.39209 -0.39184 -0.37917 -0.36230 -0.31056 -0.30822 -0.30662 -0.30472 -0.30237 -0.26829 -0.26676 0.01684 0.05918 0.06887 0.07208 0.09961 0.11384 0.12113 0.12588 0.13099 0.15168 0.15730 0.16607 0.17099 0.17921 0.18166 0.19148 0.20562 0.21253 0.22953 0.24020 0.24612 0.25659 0.26020 0.26450 0.27038 0.28137 0.28452 0.29792 0.32059 0.33146 0.37027 0.38821 0.41976 0.45937 0.48395 0.51516 0.52215 0.53065 0.54399 0.57067 0.59655 0.61099 0.62250 0.63072 0.65658 0.66106 0.91865 0.95058 0.95918 0.97542 1.00640 1.02345 1.02394 1.03200 1.04565 1.05538 1.06536 1.08307 1.09364 1.09844 1.10256 1.13228 1.15120 1.15635 1.25357 1.26266 1.26755 1.27700 1.29169 1.31508 1.33769 1.34841 1.38147 1.38855 1.41827 1.44169 1.45436 1.49144 1.49991 1.52343 1.53866 1.55077 1.59941 1.60490 1.61999 1.66403 1.69447 1.70932 1.72813 1.77162 1.77985 1.80599 1.98920 2.03574 2.04939 2.07687 2.10409 2.16719 2.29134 2.30361 2.33522 2.38982 2.47204 2.57511 2.58889 2.60149 2.64197 2.69087 2.72028 2.73296 2.75162 2.77107 2.79585 2.85095 3.01948 3.04370 3.09519 3.09890 3.11232 3.12439 3.13318 3.14986 3.15409 3.16159 3.17136 3.19167 3.26899 3.27964 3.30958 3.32261 3.33119 3.35072 3.38944 3.67596 3.71533 3.74031 3.75110 3.78593 3.89670 3.91257 3.92694 3.93594 3.95025 3.96304 4.96086 5.01054 5.02113 5.04806 5.05636 5.09942 5.11814 5.32573 5.37873 5.39161 5.40225 5.46854 5.59047 5.68054 5.69499 5.72613 5.73019 5.78305 49.89218 49.90007 49.90428 49.92977 49.94718 50.01545 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 -1.137003 0.439503 0.299144 0.382856 0.442749 0.435743 -0.811960 0.397781 -0.776858 0.302987 0.386253 0.309421 -0.787694 0.301999 -0.772156 0.382045 -0.794813 -1.00000 4.42060119e-01 -2.28165340e+00 1.27142110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1236 -5.7994 3.2316 6.7334 -50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736 3.5908 -4.0790 0.4882 2.9573 -13.0757 0.3736 27.0037 -51.0852 13.8580 11.6549 -27.1963 5.8677 -15.3896 2.6321 1.5002 6.5352 -517.2061 -519.3859 -408.6136 9.3698 -86.6825 17.9002 3.2977 -32.5880 12.0908 -224.1197 -172.2320 -153.4428 -5.3593 -25.7156 7.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022127 5.39E-9 3.803E-5 0.6763123,1.1644285,-1.8407408,3.6850393,-5.7726552,-7.6250823 C01 [X(H11O6)] 1.5692706 -0.5725983 2.0560623 0.000074356 -0.000019914 0.000039956 -0.000032222 -0.000013917 0.000007050 -0.000037823 0.000019241 0.000004548 -0.000065504 -0.000020048 0.000048680 -0.000046174 -0.000020766 0.000047602 -0.000010434 0.000032216 0.000016379 0.000073166 -0.000065848 0.000030186 -0.000070001 0.000072644 -0.000041489 0.000000937 0.000058541 0.000009407 0.000010586 -0.000024742 -0.000027952 -0.000006309 -0.000016646 -0.000013232 0.000001280 -0.000045829 -0.000010047 0.000009839 -0.000063956 -0.000026768 0.000012350 0.000031096 -0.000016782 0.000065358 0.000018411 -0.000038835 -0.000008237 -0.000013646 -0.000027096 0.000028833 0.000073164 -0.000001607 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization acidity/ CONF37 water 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; Optimization acidity/ CONF37 water 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/water/CONF37/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 2 4 4 5 6 7 7 8 9 12 13 15 2 3 5 6 9 15 17 13 17 8 11 13 10 17 14 16 1.5883 0.9633 1.5753 1.5882 1.0152 0.9816 1.8379 1.0175 1.0152 0.9811 0.9785 1.8217 0.9644 0.9643 0.9644 0.981 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 2 2 2 3 3 5 8 2 5 5 8 4 4 4 6 1 1 1 1 1 1 7 9 13 13 13 15 17 17 17 3 5 6 5 6 6 11 10 8 14 14 16 6 12 12 115.7602 98.3359 101.725 113.3404 115.9212 109.8663 104.2185 105.3656 99.8155 105.3293 108.0637 102.8207 91.2915 108.3537 105.4973 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 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 1 15 1 1 7 1 15 1 1 7 2 4 5 6 8 2 4 5 6 8 9 17 13 17 13 9 17 13 17 13 4 2 10 11 2 4 2 10 11 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.5831 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 167.6706 178.1706 171.6576 178.0845 178.8912 176.7333 174.297 179.0925 181.5693 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3 5 6 2 2 3 3 6 6 2 2 3 3 5 5 11 11 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 15 15 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 13 13 17 17 10 10 10 8 14 8 14 8 14 4 12 4 12 4 12 5 14 6 12 -97.284 24.7985 136.5344 58.4076 -52.7528 -178.3289 70.5106 -46.5812 -157.7416 -27.0266 81.2475 -153.9673 -45.6932 75.0645 -176.6614 -5.6196 103.9711 24.4305 -80.9166 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. 0.00077 0.00087 0.00145 0.00236 0.00255 0.00388 0.00510 0.00657 0.00949 0.00992 0.01206 0.01274 0.01452 0.01549 0.01762 0.01812 0.02112 0.02412 0.02613 0.02833 0.03098 0.03258 0.04293 0.05292 0.06851 0.07188 0.07935 0.10367 0.12082 0.14429 0.18524 0.20637 0.36455 0.36621 0.38143 0.41676 0.44016 0.47420 0.48110 0.52804 0.52814 0.52825 0.52853 1.06690 1.27372 Angle between quadratic step and forces= 74.08 degrees. 1 2 3 0.00266176 0.00000519 0.00000000 0.00000407 0.00000152 0.00000152 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 3.00151 1.82042 2.97695 3.00121 1.91846 1.85496 3.47306 1.92271 1.91851 1.85400 1.84915 3.44259 1.82242 1.82235 1.82246 1.85389 2.02040 1.71629 1.77544 1.97816 2.02321 1.91753 1.81896 1.83898 1.74211 1.83834 1.88607 1.79456 1.59334 1.89113 1.84128 3.01214 2.92640 3.10966 2.99599 3.10816 3.12224 3.08458 3.04206 3.12575 3.16898 -1.69793 0.43282 2.38297 1.01941 -0.92071 -3.11243 1.23064 -0.81300 -2.75311 -0.47170 1.41804 -2.68724 -0.79750 1.31012 -3.08332 -0.09808 1.81464 0.42639 -1.41226 -0.00000 -0.00004 0.00007 0.00004 -0.00001 -0.00008 0.00000 0.00004 0.00003 -0.00010 -0.00002 0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00001 0.00005 0.00001 -0.00008 0.00005 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00008 0.00006 0.00001 0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00003 -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 -0.00082 -0.00007 0.00233 0.00189 0.00023 -0.00025 0.00053 -0.00035 -0.00023 -0.00036 -0.00006 0.00280 0.00001 -0.00007 -0.00004 0.00001 -0.00174 0.00141 -0.00235 0.00006 -0.00059 0.00340 0.00033 -0.00061 -0.00235 -0.00025 -0.00289 -0.00028 -0.00040 0.00624 -0.00014 0.00077 -0.00027 0.00126 0.00061 0.00033 -0.00018 -0.00012 -0.00078 0.00033 -0.00101 0.00028 0.00038 0.00379 -0.00104 0.00284 -0.00188 0.00200 0.00011 0.00400 -0.00278 0.00383 0.00172 0.00832 -0.00114 0.00547 0.00228 0.00023 0.00207 0.00214 -0.00082 -0.00007 0.00233 0.00189 0.00023 -0.00025 0.00053 -0.00035 -0.00023 -0.00036 -0.00006 0.00280 0.00001 -0.00007 -0.00004 0.00001 -0.00174 0.00142 -0.00236 0.00006 -0.00059 0.00340 0.00033 -0.00061 -0.00235 -0.00025 -0.00289 -0.00028 -0.00040 0.00624 -0.00015 0.00077 -0.00027 0.00126 0.00061 0.00033 -0.00018 -0.00012 -0.00078 0.00033 -0.00101 0.00028 0.00038 0.00379 -0.00104 0.00284 -0.00188 0.00200 0.00011 0.00400 -0.00278 0.00383 0.00171 0.00832 -0.00114 0.00547 0.00228 0.00023 0.00207 0.00214 3.00069 1.82036 2.97928 3.00310 1.91869 1.85471 3.47359 1.92235 1.91828 1.85364 1.84909 3.44538 1.82243 1.82227 1.82242 1.85390 2.01865 1.71770 1.77308 1.97822 2.02262 1.92093 1.81929 1.83836 1.73976 1.83809 1.88317 1.79428 1.59294 1.89737 1.84113 3.01291 2.92613 3.11092 2.99660 3.10849 3.12206 3.08446 3.04128 3.12608 3.16798 -1.69765 0.43319 2.38677 1.01836 -0.91787 -3.11431 1.23264 -0.81289 -2.74912 -0.47448 1.42187 -2.68552 -0.78918 1.30899 -3.07785 -0.09580 1.81487 0.42847 -1.41012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000032 0.008908 0.002661 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.819015e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 287.9237944490 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) -0.0142908696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.588328 0.000000 0.963327 2.186492 0.000000 3.092745 2.882445 3.950384 0.000000 1.575337 2.393737 2.147599 3.608628 0.000000 1.588173 2.463800 2.188119 2.119565 2.589287 0.000000 3.996865 3.886522 4.911827 3.102291 3.127208 3.939275 0.000000 3.328735 3.431092 4.180144 3.267363 2.232915 3.550338 0.981094 0.000000 2.598234 1.015208 3.171666 3.064873 3.221245 3.253418 4.055758 3.785649 0.000000 3.022523 1.574652 3.591533 3.660579 3.204826 3.900171 3.882877 3.578670 0.964381 0.000000 3.654960 3.365641 4.613341 2.209691 3.178921 3.402011 0.978526 1.546501 3.451482 3.457416 0.000000 3.051100 3.600310 3.450015 2.328918 4.161844 1.576021 4.974655 4.816295 4.161413 4.975836 4.276012 0.000000 2.589774 3.209602 3.128075 4.154134 1.017452 3.433169 2.802270 1.821739 3.887965 3.666962 3.165328 4.969777 0.000000 3.017267 3.325409 3.447054 4.758137 1.576101 4.127835 3.240312 2.310485 3.874739 3.445596 3.635907 5.686412 0.964404 0.000000 3.554533 2.933293 4.454915 0.981602 3.885285 2.929099 2.839723 3.180031 2.812902 3.266512 1.863214 3.258872 4.314373 4.774273 0.000000 3.091891 2.122960 3.947746 1.534065 3.530581 2.872244 3.074094 3.200272 1.847400 2.337990 2.185971 3.447360 4.051775 4.359860 0.981038 0.000000 2.596768 3.265149 3.179839 1.837864 3.423744 1.015234 4.093744 3.912870 3.893752 4.585535 3.474302 0.964344 4.141006 4.911926 2.803637 3.056734 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:.2035,-1.6984,-.1429;.4758,-1.0154,1.2649;.3152,-2.6548,-.1729;1.4337,1.1266,-.4092;-1.2909,-1.2384,-.3348;1.1538,-.8581,-1.0985;-1.5756,1.8759,-.328;-1.8275,.9288,-.3745;.6774,-.4686,2.0962;-.1735,-.3439,2.5327;-.6261,1.8608,-.0919;2.608,-.5014,-1.5901;-2.2209,-.8475,-.4675;-2.7136,-1.0866,.3263;1.174,1.6845,.3555;1.0283,1.0248,1.0668;1.6938,-.2012,-1.653; 1.5946292 1.4268008 1.2590285 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= 3.17D-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 -458.402212657453 -458.402212657 1 4.568483683868e+02 -1.671404180105e+03 4.682374579130e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 2.96D+01 1.50D+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= 1.02D+00 1.61D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.07D-02 1.50D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.56D-05 9.14D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 7.67D-08 3.50D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 7.10D-11 9.46D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.67D-14 2.59D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 292 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.739 1.446 70.683 -2.329 0.804 70.781 66.664 1.000 64.699 -2.642 0.514 64.063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3506.800S Tue Jul 18 14:11:39 2023 -19.10582 -19.10460 -19.10434 -19.10330 -19.09766 -19.05667 -1.00400 -0.99204 -0.98858 -0.98628 -0.97661 -0.91046 -0.51818 -0.51606 -0.51162 -0.50830 -0.50655 -0.41706 -0.40422 -0.39209 -0.39184 -0.37917 -0.36230 -0.31056 -0.30822 -0.30662 -0.30472 -0.30237 -0.26829 -0.26676 0.01684 0.05918 0.06887 0.07208 0.09961 0.11384 0.12113 0.12588 0.13099 0.15168 0.15730 0.16607 0.17099 0.17921 0.18166 0.19148 0.20562 0.21253 0.22953 0.24020 0.24612 0.25659 0.26020 0.26450 0.27038 0.28137 0.28452 0.29792 0.32059 0.33146 0.37027 0.38821 0.41976 0.45937 0.48395 0.51516 0.52215 0.53065 0.54399 0.57067 0.59655 0.61099 0.62250 0.63072 0.65658 0.66106 0.91865 0.95058 0.95918 0.97542 1.00640 1.02345 1.02394 1.03200 1.04565 1.05538 1.06536 1.08307 1.09364 1.09844 1.10256 1.13228 1.15120 1.15635 1.25357 1.26266 1.26755 1.27700 1.29169 1.31508 1.33769 1.34841 1.38147 1.38855 1.41827 1.44169 1.45436 1.49144 1.49991 1.52343 1.53866 1.55077 1.59941 1.60490 1.61999 1.66403 1.69447 1.70932 1.72813 1.77162 1.77985 1.80599 1.98920 2.03574 2.04939 2.07687 2.10409 2.16719 2.29134 2.30361 2.33522 2.38982 2.47204 2.57511 2.58889 2.60149 2.64197 2.69087 2.72028 2.73296 2.75162 2.77107 2.79585 2.85095 3.01948 3.04370 3.09519 3.09890 3.11232 3.12439 3.13318 3.14986 3.15409 3.16159 3.17136 3.19167 3.26899 3.27964 3.30958 3.32261 3.33119 3.35072 3.38944 3.67596 3.71533 3.74031 3.75110 3.78593 3.89670 3.91257 3.92694 3.93594 3.95025 3.96304 4.96086 5.01054 5.02113 5.04806 5.05636 5.09942 5.11814 5.32573 5.37873 5.39161 5.40225 5.46854 5.59047 5.68054 5.69499 5.72613 5.73019 5.78305 49.89218 49.90007 49.90428 49.92977 49.94718 50.01545 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 -1.137003 0.439503 0.299144 0.382856 0.442749 0.435743 -0.811960 0.397781 -0.776858 0.302987 0.386253 0.309421 -0.787694 0.301999 -0.772156 0.382045 -0.794813 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.837858 -0.027925 -0.034368 -0.042946 -0.007254 -0.049649 -1.00000 4.42060172e-01 -2.28165326e+00 1.27142127e+00 7.27393220e+01 1.44647805e+00 7.06833088e+01 -2.32895452e+00 8.03654371e-01 7.07812764e+01 -19.9071 0.0004 0.0006 0.0010 11.6630 17.8525 37.2491 41.3323 42.9885 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 35.7453 40.8362 42.9810 61.0168 98.2682 181.3773 182.7993 201.8187 224.8678 244.8586 252.1229 258.5257 260.2381 275.9140 285.7676 383.4833 392.2136 517.4722 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0.032166 0.074064 21 0.107048e+01 0.029577 0.068103 22 0.106623e+01 0.027851 0.064130 23 0.106079e+01 0.025629 0.059013 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.512789e+06 5.709939 13.147620 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1236 -5.7994 3.2316 6.7334 -50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736 3.5908 -4.0790 0.4882 2.9573 -13.0757 0.3736 27.0037 -51.0852 13.8580 11.6549 -27.1963 5.8677 -15.3896 2.6321 1.5002 6.5352 -517.2061 -519.3860 -408.6136 9.3697 -86.6825 17.9002 3.2977 -32.5880 12.0908 -224.1197 -172.2321 -153.4428 -5.3593 -25.7156 7.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022127 1.657E-9 3.803E-5 0.1312971 0.1455188 -458.2566938 -458.2557497 -458.3116533 0.6763113,1.1644292,-1.8407405,3.6850385,-5.7726558,-7.625082 C01 [X(H11O6)] 1.5692704 -0.5725981 2.0560624 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0.1141077 0.4629129 0.31918 -0.0793279 -0.0586882 -0.0327619 0.3629458 0.007957 -0.093087 -0.0370318 0.3552086 -1.3189088 -0.1810137 -0.1664853 -0.1367387 -1.2934375 -0.1005856 -0.2051811 -0.1387201 -0.7027631 0.3884931 -0.0216596 -0.0270094 -0.0359451 0.3976166 0.0155862 0.0277854 0.0652319 0.2457841 -1.0427731 -0.0909352 0.053866 -0.079952 -1.1265835 -0.0142614 0.055735 -0.0188802 -1.1246617 0.3822774 -0.0172168 0.0623187 -0.0507777 0.5360526 -0.1946753 0.1276523 -0.2000821 0.790899 -0.9552075 0.1512336 0.2143886 0.092893 -1.1939304 0.3114821 0.244053 0.3573521 -1.132728 71.3479106|0.5992101|73.0548102|-1.7866002|-1.8186979|69.8011864 0.000074360 -0.000019909 0.000039959 -0.000032216 -0.000013925 0.000007043 -0.000037823 0.000019241 0.000004547 -0.000065530 -0.000020043 0.000048694 -0.000046190 -0.000020785 0.000047594 -0.000010436 0.000032215 0.000016382 0.000073151 -0.000065856 0.000030175 -0.000069992 0.000072629 -0.000041484 0.000000929 0.000058539 0.000009418 0.000010590 -0.000024735 -0.000027953 -0.000006301 -0.000016622 -0.000013225 0.000001281 -0.000045829 -0.000010047 0.000009843 -0.000063944 -0.000026752 0.000012356 0.000031101 -0.000016792 0.000065383 0.000018389 -0.000038821 -0.000008243 -0.000013629 -0.000027127 0.000028838 0.000073162 -0.000001612 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; 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 scrf=(smd,Solvent=Water) 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF37 water 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 30 287.9237944490 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) -0.0142908696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.588328 0.000000 0.963327 2.186492 0.000000 3.092745 2.882445 3.950384 0.000000 1.575337 2.393737 2.147599 3.608628 0.000000 1.588173 2.463800 2.188119 2.119565 2.589287 0.000000 3.996865 3.886522 4.911827 3.102291 3.127208 3.939275 0.000000 3.328735 3.431092 4.180144 3.267363 2.232915 3.550338 0.981094 0.000000 2.598234 1.015208 3.171666 3.064873 3.221245 3.253418 4.055758 3.785649 0.000000 3.022523 1.574652 3.591533 3.660579 3.204826 3.900171 3.882877 3.578670 0.964381 0.000000 3.654960 3.365641 4.613341 2.209691 3.178921 3.402011 0.978526 1.546501 3.451482 3.457416 0.000000 3.051100 3.600310 3.450015 2.328918 4.161844 1.576021 4.974655 4.816295 4.161413 4.975836 4.276012 0.000000 2.589774 3.209602 3.128075 4.154134 1.017452 3.433169 2.802270 1.821739 3.887965 3.666962 3.165328 4.969777 0.000000 3.017267 3.325409 3.447054 4.758137 1.576101 4.127835 3.240312 2.310485 3.874739 3.445596 3.635907 5.686412 0.964404 0.000000 3.554533 2.933293 4.454915 0.981602 3.885285 2.929099 2.839723 3.180031 2.812902 3.266512 1.863214 3.258872 4.314373 4.774273 0.000000 3.091891 2.122960 3.947746 1.534065 3.530581 2.872244 3.074094 3.200272 1.847400 2.337990 2.185971 3.447360 4.051775 4.359860 0.981038 0.000000 2.596768 3.265149 3.179839 1.837864 3.423744 1.015234 4.093744 3.912870 3.893752 4.585535 3.474302 0.964344 4.141006 4.911926 2.803637 3.056734 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:.2035,-1.6984,-.1429;.4758,-1.0154,1.2649;.3152,-2.6548,-.1729;1.4337,1.1266,-.4092;-1.2909,-1.2384,-.3348;1.1538,-.8581,-1.0985;-1.5756,1.8759,-.328;-1.8275,.9288,-.3745;.6774,-.4686,2.0962;-.1735,-.3439,2.5327;-.6261,1.8608,-.0919;2.608,-.5014,-1.5901;-2.2209,-.8475,-.4675;-2.7136,-1.0866,.3263;1.174,1.6845,.3555;1.0283,1.0248,1.0668;1.6938,-.2012,-1.653; 1.5946292 1.4268008 1.2590285 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= 3.17D-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 -458.402212657447 -458.402212657 1 4.568483693304e+02 -1.671404180384e+03 4.682374572484e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT85.100S Tue Jul 18 14:11:52 2023 -19.10582 -19.10460 -19.10434 -19.10330 -19.09766 -19.05667 -1.00400 -0.99204 -0.98858 -0.98628 -0.97661 -0.91046 -0.51818 -0.51606 -0.51162 -0.50830 -0.50655 -0.41706 -0.40422 -0.39209 -0.39184 -0.37917 -0.36230 -0.31056 -0.30822 -0.30662 -0.30472 -0.30237 -0.26829 -0.26676 0.01684 0.05918 0.06887 0.07208 0.09961 0.11384 0.12113 0.12588 0.13099 0.15168 0.15730 0.16607 0.17099 0.17921 0.18166 0.19148 0.20562 0.21253 0.22953 0.24020 0.24612 0.25659 0.26020 0.26450 0.27038 0.28137 0.28452 0.29792 0.32059 0.33146 0.37027 0.38821 0.41976 0.45937 0.48395 0.51516 0.52215 0.53065 0.54399 0.57067 0.59655 0.61099 0.62250 0.63072 0.65658 0.66106 0.91865 0.95058 0.95918 0.97542 1.00640 1.02345 1.02394 1.03200 1.04565 1.05538 1.06536 1.08307 1.09364 1.09844 1.10256 1.13228 1.15120 1.15635 1.25357 1.26266 1.26755 1.27700 1.29169 1.31508 1.33769 1.34841 1.38147 1.38855 1.41827 1.44169 1.45436 1.49144 1.49991 1.52343 1.53866 1.55077 1.59941 1.60490 1.61999 1.66403 1.69447 1.70932 1.72813 1.77162 1.77985 1.80599 1.98920 2.03574 2.04939 2.07687 2.10409 2.16719 2.29134 2.30361 2.33522 2.38982 2.47204 2.57511 2.58889 2.60149 2.64197 2.69087 2.72028 2.73296 2.75162 2.77107 2.79585 2.85095 3.01948 3.04370 3.09519 3.09890 3.11232 3.12439 3.13318 3.14986 3.15409 3.16159 3.17136 3.19167 3.26899 3.27964 3.30958 3.32261 3.33119 3.35072 3.38944 3.67596 3.71533 3.74031 3.75110 3.78593 3.89670 3.91257 3.92694 3.93594 3.95025 3.96304 4.96086 5.01054 5.02113 5.04806 5.05636 5.09942 5.11814 5.32573 5.37873 5.39161 5.40225 5.46854 5.59047 5.68054 5.69499 5.72613 5.73019 5.78305 49.89218 49.90007 49.90428 49.92977 49.94718 50.01545 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 -1.137003 0.439503 0.299144 0.382856 0.442749 0.435743 -0.811959 0.397781 -0.776858 0.302987 0.386253 0.309421 -0.787694 0.301999 -0.772156 0.382045 -0.794813 -1.00000 1.1236 -5.7994 3.2316 6.7334 -50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736 3.5908 -4.0790 0.4882 2.9573 -13.0757 0.3736 27.0037 -51.0852 13.8580 11.6549 -27.1963 5.8677 -15.3896 2.6321 1.5002 6.5352 -517.2061 -519.3860 -408.6136 9.3698 -86.6825 17.9002 3.2977 -32.5880 12.0908 -224.1197 -172.2320 -153.4428 -5.3593 -25.7156 7.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF37 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022127 RMSD=1.550e-09 Dipole=1.5692705,-0.5725982,2.0560625 Quadrupole=0.6763119,1.1644279,-1.8407398,3.6850397,-5.7726553,-7.625082 PG=C01 [X(H11O6)] 0 1.5000007721 -0.6618035419 0.4695656104 0 0.5876928785 0.0735467724 1.541825609 0 2.323583291 -1.0326805623 0.8044698616 0 -0.0356039135 1.7429559444 -0.7238006356 0 0.4671211006 -1.7558432236 0.0027443619 0 1.6461873827 0.4550518836 -0.6500579946 0 -2.1430472099 -0.4903627816 -1.1655927569 0 -1.5002588848 -1.1736443532 -0.8783730474 0 -0.0445262054 0.6127790833 2.1250703974 0 -0.7197985188 -0.0116222414 2.4151756367 0 -1.7474392865 0.3529230513 -0.8657975248 0 2.2575371819 1.829136651 -1.1212101177 0 -0.2536547519 -2.3875457918 -0.3387864334 0 -0.59231795 -2.8356269777 0.4451817254 0 -0.8803726174 1.8799910759 -0.2430407529 0 -0.6849788327 1.5185363053 0.6478052994 0 1.5912357794 1.1754001051 -1.3633459201 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 scrf=(smd,Solvent=Water) 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF37 water 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 30 287.9237944490 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) -0.0142908696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.588328 0.000000 0.963327 2.186492 0.000000 3.092745 2.882445 3.950384 0.000000 1.575337 2.393737 2.147599 3.608628 0.000000 1.588173 2.463800 2.188119 2.119565 2.589287 0.000000 3.996865 3.886522 4.911827 3.102291 3.127208 3.939275 0.000000 3.328735 3.431092 4.180144 3.267363 2.232915 3.550338 0.981094 0.000000 2.598234 1.015208 3.171666 3.064873 3.221245 3.253418 4.055758 3.785649 0.000000 3.022523 1.574652 3.591533 3.660579 3.204826 3.900171 3.882877 3.578670 0.964381 0.000000 3.654960 3.365641 4.613341 2.209691 3.178921 3.402011 0.978526 1.546501 3.451482 3.457416 0.000000 3.051100 3.600310 3.450015 2.328918 4.161844 1.576021 4.974655 4.816295 4.161413 4.975836 4.276012 0.000000 2.589774 3.209602 3.128075 4.154134 1.017452 3.433169 2.802270 1.821739 3.887965 3.666962 3.165328 4.969777 0.000000 3.017267 3.325409 3.447054 4.758137 1.576101 4.127835 3.240312 2.310485 3.874739 3.445596 3.635907 5.686412 0.964404 0.000000 3.554533 2.933293 4.454915 0.981602 3.885285 2.929099 2.839723 3.180031 2.812902 3.266512 1.863214 3.258872 4.314373 4.774273 0.000000 3.091891 2.122960 3.947746 1.534065 3.530581 2.872244 3.074094 3.200272 1.847400 2.337990 2.185971 3.447360 4.051775 4.359860 0.981038 0.000000 2.596768 3.265149 3.179839 1.837864 3.423744 1.015234 4.093744 3.912870 3.893752 4.585535 3.474302 0.964344 4.141006 4.911926 2.803637 3.056734 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:.2035,-1.6984,-.1429;.4758,-1.0154,1.2649;.3152,-2.6548,-.1729;1.4337,1.1266,-.4092;-1.2909,-1.2384,-.3348;1.1538,-.8581,-1.0985;-1.5756,1.8759,-.328;-1.8275,.9288,-.3745;.6774,-.4686,2.0962;-.1735,-.3439,2.5327;-.6261,1.8608,-.0919;2.608,-.5014,-1.5901;-2.2209,-.8475,-.4675;-2.7136,-1.0866,.3263;1.174,1.6845,.3555;1.0283,1.0248,1.0668;1.6938,-.2012,-1.653; 1.5946292 1.4268008 1.2590285 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= 3.17D-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 -458.402212657447 -458.402212657 1 4.568483693304e+02 -1.671404180384e+03 4.682374572484e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT274.900S Tue Jul 18 14:12:36 2023 -19.10582 -19.10460 -19.10434 -19.10330 -19.09766 -19.05667 -1.00400 -0.99204 -0.98858 -0.98628 -0.97661 -0.91046 -0.51818 -0.51606 -0.51162 -0.50830 -0.50655 -0.41706 -0.40422 -0.39209 -0.39184 -0.37917 -0.36230 -0.31056 -0.30822 -0.30662 -0.30472 -0.30237 -0.26829 -0.26676 0.01684 0.05918 0.06887 0.07208 0.09961 0.11384 0.12113 0.12588 0.13099 0.15168 0.15730 0.16607 0.17099 0.17921 0.18166 0.19148 0.20562 0.21253 0.22953 0.24020 0.24612 0.25659 0.26020 0.26450 0.27038 0.28137 0.28452 0.29792 0.32059 0.33146 0.37027 0.38821 0.41976 0.45937 0.48395 0.51516 0.52215 0.53065 0.54399 0.57067 0.59655 0.61099 0.62250 0.63072 0.65658 0.66106 0.91865 0.95058 0.95918 0.97542 1.00640 1.02345 1.02394 1.03200 1.04565 1.05538 1.06536 1.08307 1.09364 1.09844 1.10256 1.13228 1.15120 1.15635 1.25357 1.26266 1.26755 1.27700 1.29169 1.31508 1.33769 1.34841 1.38147 1.38855 1.41827 1.44169 1.45436 1.49144 1.49991 1.52343 1.53866 1.55077 1.59941 1.60490 1.61999 1.66403 1.69447 1.70932 1.72813 1.77162 1.77985 1.80599 1.98920 2.03574 2.04939 2.07687 2.10409 2.16719 2.29134 2.30361 2.33522 2.38982 2.47204 2.57511 2.58889 2.60149 2.64197 2.69087 2.72028 2.73296 2.75162 2.77107 2.79585 2.85095 3.01948 3.04370 3.09519 3.09890 3.11232 3.12439 3.13318 3.14986 3.15409 3.16159 3.17136 3.19167 3.26899 3.27964 3.30958 3.32261 3.33119 3.35072 3.38944 3.67596 3.71533 3.74031 3.75110 3.78593 3.89670 3.91257 3.92694 3.93594 3.95025 3.96304 4.96086 5.01054 5.02113 5.04806 5.05636 5.09942 5.11814 5.32573 5.37873 5.39161 5.40225 5.46854 5.59047 5.68054 5.69499 5.72613 5.73019 5.78305 49.89218 49.90007 49.90428 49.92977 49.94718 50.01545 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 -1.137003 0.439503 0.299144 0.382856 0.442749 0.435743 -0.811959 0.397781 -0.776858 0.302987 0.386253 0.309421 -0.787694 0.301999 -0.772156 0.382045 -0.794813 -1.00000 1.1236 -5.7994 3.2316 6.7334 -50.1441 -57.8139 -53.2466 2.9573 -13.0757 0.3736 3.5908 -4.0790 0.4882 2.9573 -13.0757 0.3736 27.0037 -51.0852 13.8580 11.6549 -27.1963 5.8677 -15.3896 2.6321 1.5002 6.5352 -517.2061 -519.3860 -408.6136 9.3698 -86.6825 17.9002 3.2977 -32.5880 12.0908 -224.1197 -172.2320 -153.4428 -5.3593 -25.7156 7.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF37 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022127 RMSD=1.550e-09 Dipole=1.5692705,-0.5725982,2.0560625 Quadrupole=0.6763119,1.1644279,-1.8407398,3.6850397,-5.7726553,-7.625082 PG=C01 [X(H11O6)] 0 1.5000007721 -0.6618035419 0.4695656104 0 0.5876928785 0.0735467724 1.541825609 0 2.323583291 -1.0326805623 0.8044698616 0 -0.0356039135 1.7429559444 -0.7238006356 0 0.4671211006 -1.7558432236 0.0027443619 0 1.6461873827 0.4550518836 -0.6500579946 0 -2.1430472099 -0.4903627816 -1.1655927569 0 -1.5002588848 -1.1736443532 -0.8783730474 0 -0.0445262054 0.6127790833 2.1250703974 0 -0.7197985188 -0.0116222414 2.4151756367 0 -1.7474392865 0.3529230513 -0.8657975248 0 2.2575371819 1.829136651 -1.1212101177 0 -0.2536547519 -2.3875457918 -0.3387864334 0 -0.59231795 -2.8356269777 0.4451817254 0 -0.8803726174 1.8799910759 -0.2430407529 0 -0.6849788327 1.5185363053 0.6478052994 0 1.5912357794 1.1754001051 -1.3633459201 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 scrf=(smd,Solvent=Water) 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:1.5,-.6618,.4696;.5877,.0735,1.5418;2.3236,-1.0327,.8045;-.0356,1.743,-.7238;.4671,-1.7558,.0027;1.6462,.4551,-.6501;-2.143,-.4904,-1.1656;-1.5003,-1.1736,-.8784;-.0445,.6128,2.1251;-.7198,-.0116,2.4152;-1.7474,.3529,-.8658;2.2575,1.8291,-1.1212;-.2537,-2.3875,-.3388;-.5923,-2.8356,.4452;-.8804,1.88,-.243;-.685,1.5185,.6478;1.5912,1.1754,-1.3633; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF37 water 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 30 287.9237944490 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) -0.0142908696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.588328 0.000000 0.963327 2.186492 0.000000 3.092745 2.882445 3.950384 0.000000 1.575337 2.393737 2.147599 3.608628 0.000000 1.588173 2.463800 2.188119 2.119565 2.589287 0.000000 3.996865 3.886522 4.911827 3.102291 3.127208 3.939275 0.000000 3.328735 3.431092 4.180144 3.267363 2.232915 3.550338 0.981094 0.000000 2.598234 1.015208 3.171666 3.064873 3.221245 3.253418 4.055758 3.785649 0.000000 3.022523 1.574652 3.591533 3.660579 3.204826 3.900171 3.882877 3.578670 0.964381 0.000000 3.654960 3.365641 4.613341 2.209691 3.178921 3.402011 0.978526 1.546501 3.451482 3.457416 0.000000 3.051100 3.600310 3.450015 2.328918 4.161844 1.576021 4.974655 4.816295 4.161413 4.975836 4.276012 0.000000 2.589774 3.209602 3.128075 4.154134 1.017452 3.433169 2.802270 1.821739 3.887965 3.666962 3.165328 4.969777 0.000000 3.017267 3.325409 3.447054 4.758137 1.576101 4.127835 3.240312 2.310485 3.874739 3.445596 3.635907 5.686412 0.964404 0.000000 3.554533 2.933293 4.454915 0.981602 3.885285 2.929099 2.839723 3.180031 2.812902 3.266512 1.863214 3.258872 4.314373 4.774273 0.000000 3.091891 2.122960 3.947746 1.534065 3.530581 2.872244 3.074094 3.200272 1.847400 2.337990 2.185971 3.447360 4.051775 4.359860 0.981038 0.000000 2.596768 3.265149 3.179839 1.837864 3.423744 1.015234 4.093744 3.912870 3.893752 4.585535 3.474302 0.964344 4.141006 4.911926 2.803637 3.056734 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:.2035,-1.6984,-.1429;.4758,-1.0154,1.2649;.3152,-2.6548,-.1729;1.4337,1.1266,-.4092;-1.2909,-1.2384,-.3348;1.1538,-.8581,-1.0985;-1.5756,1.8759,-.328;-1.8275,.9288,-.3745;.6774,-.4686,2.0962;-.1735,-.3439,2.5327;-.6261,1.8608,-.0919;2.608,-.5014,-1.5901;-2.2209,-.8475,-.4675;-2.7136,-1.0866,.3263;1.174,1.6845,.3555;1.0283,1.0248,1.0668;1.6938,-.2012,-1.653; 1.5946292 1.4268008 1.2590285 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= 2.04D-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 -458.406339850354 -458.417903405042 -0.011563554687 -458.417962425744 -0.000059020702 -458.417975301328 -0.000012875584 -458.417982330406 -0.000007029079 -458.417982378319 -0.000000047913 -458.417982383492 -0.000000005173 -458.417982383910 -0.000000000418 -458.417982384 8 4.568031117409e+02 -1.671553239936e+03 4.684160046640e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT735.100S Tue Jul 18 14:14:21 2023 -19.10558 -19.10434 -19.10413 -19.10309 -19.09764 -19.05646 -1.00277 -0.99092 -0.98739 -0.98510 -0.97540 -0.90968 -0.51694 -0.51476 -0.51044 -0.50711 -0.50535 -0.41673 -0.40434 -0.39232 -0.39209 -0.37941 -0.36226 -0.31077 -0.30848 -0.30679 -0.30484 -0.30275 -0.26819 -0.26652 0.01565 0.05725 0.06739 0.07041 0.09782 0.11190 0.12034 0.12504 0.12972 0.15058 0.15587 0.16481 0.16899 0.17745 0.17917 0.18903 0.20333 0.20993 0.22603 0.23501 0.24277 0.25422 0.25609 0.26101 0.26325 0.27658 0.28112 0.29502 0.31641 0.32835 0.35718 0.37230 0.39721 0.44603 0.45753 0.49648 0.50236 0.50647 0.52465 0.53049 0.54401 0.55496 0.57404 0.58555 0.59638 0.60824 0.61940 0.63128 0.63326 0.65057 0.65418 0.70230 0.70383 0.71480 0.73158 0.76206 0.78291 0.79367 0.79982 0.81320 0.83892 0.84556 0.87028 0.88933 0.90120 0.90435 0.91273 0.93471 0.93941 0.94571 0.95705 0.97409 0.97755 0.98380 1.00713 1.01096 1.02310 1.02954 1.03728 1.04555 1.05925 1.07774 1.08304 1.09624 1.10048 1.11069 1.12193 1.13715 1.16393 1.18483 1.19165 1.20644 1.21028 1.23578 1.26432 1.28243 1.29157 1.31304 1.32767 1.35018 1.36164 1.38548 1.39387 1.41428 1.46980 1.47205 1.48589 1.51955 1.53491 1.56016 1.56402 1.59192 1.60557 1.60862 1.62759 1.63007 1.65044 1.66257 1.72569 1.74470 1.76251 1.86619 1.89505 1.92912 1.99517 2.04533 2.18032 2.22733 2.23805 2.26190 2.28118 2.36238 2.43507 2.70996 2.73037 2.75166 2.76253 2.77273 2.77828 2.81842 2.84070 2.88679 2.91961 2.93590 3.10304 3.11582 3.14346 3.15176 3.15913 3.20539 3.22673 3.23952 3.26137 3.29087 3.29875 3.31183 3.34298 3.37069 3.37579 3.39616 3.43172 3.43594 3.45624 3.46829 3.48432 3.49908 3.50586 3.53792 3.56380 3.57041 3.59853 3.62433 3.67215 3.71634 3.79563 3.88779 3.91710 3.96026 3.96757 4.02438 4.03875 4.06034 4.10185 4.11546 4.12440 4.14787 4.16802 4.20134 4.22714 4.24127 4.26044 4.29416 4.32360 4.33888 4.38098 4.43882 4.65953 4.66729 4.67314 4.75158 4.77513 4.78385 4.88333 4.90799 4.93190 4.94892 4.95851 5.01418 5.02452 5.02891 5.03905 5.04594 5.07274 5.12887 5.14537 5.16885 5.20140 5.22624 5.23603 5.24283 5.25204 5.27566 5.28608 5.30619 5.31662 5.32275 5.33627 5.34888 5.35986 5.36865 5.38412 5.41269 5.42791 5.45430 5.47283 5.48395 5.50586 5.54164 5.56208 5.58998 5.59649 5.60485 5.61340 5.62068 5.62794 5.64678 5.65197 5.69908 5.71833 5.72877 5.76848 5.83856 5.91673 5.92177 5.93285 5.96416 6.85578 6.87619 6.89218 6.97161 6.99561 6.99730 7.02422 7.05928 7.07976 7.10359 7.16773 14.34271 14.35920 14.36568 14.37041 14.38175 14.39021 14.39353 14.40136 14.40372 14.40882 14.42925 14.44902 14.46678 14.47075 14.47770 14.50075 14.50723 14.54795 14.56878 14.65999 14.67484 14.68589 14.68758 14.70724 14.93972 15.03832 15.04241 15.04508 15.09164 15.09282 50.03109 50.03529 50.04280 50.04928 50.07444 50.13044 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 -1.177542 0.556576 0.263731 0.414254 0.558143 0.548925 -0.885293 0.441104 -0.860475 0.281483 0.430698 0.286423 -0.867406 0.285479 -0.821753 0.415544 -0.869891 -1.00000 1.0684 -5.3791 3.0682 6.2841 -49.5911 -57.1014 -52.5435 2.8219 -12.4573 0.3238 3.4876 -4.0227 0.5352 2.8219 -12.4573 0.3238 25.4189 -47.4556 13.3965 11.1857 -25.6435 5.5591 -14.7140 3.0120 1.3806 6.2643 -513.2576 -512.2159 -403.0659 8.0891 -83.1806 16.0568 3.2041 -30.6765 11.5367 -220.6344 -169.4212 -152.9784 -5.7899 -24.1648 7.2001 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF37water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4179824 RMSD=9.889e-09 Dipole=1.4506229,-0.5188375,1.9336662 Quadrupole=0.5831585,1.1233134,-1.7064719,3.5737131,-5.5312389,-7.2476728 PG=C01 [X(H11O6)] 0 1.5000007721 -0.6618035419 0.4695656104 0 0.5876928785 0.0735467724 1.541825609 0 2.323583291 -1.0326805623 0.8044698616 0 -0.0356039135 1.7429559444 -0.7238006356 0 0.4671211006 -1.7558432236 0.0027443619 0 1.6461873827 0.4550518836 -0.6500579946 0 -2.1430472099 -0.4903627816 -1.1655927569 0 -1.5002588848 -1.1736443532 -0.8783730474 0 -0.0445262054 0.6127790833 2.1250703974 0 -0.7197985188 -0.0116222414 2.4151756367 0 -1.7474392865 0.3529230513 -0.8657975248 0 2.2575371819 1.829136651 -1.1212101177 0 -0.2536547519 -2.3875457918 -0.3387864334 0 -0.59231795 -2.8356269777 0.4451817254 0 -0.8803726174 1.8799910759 -0.2430407529 0 -0.6849788327 1.5185363053 0.6478052994 0 1.5912357794 1.1754001051 -1.3633459201