Gaussian 16 GINC-CIBELES04 LAMSABHI Optimization basicity/ CONF111 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7335,-.1649,-3.2882;1.9387,-.9805,-3.755;.7752,-.222,-3.0911;1.7308,.4838,-.0091;3.5264,.0316,-.7758;.7607,-.5729,4.5547;-2.6216,1.3214,1.1249;-2.8388,1.9547,1.817;1.0777,1.063,.5517;.4892,.4322,1.1108;-3.4646,.9369,.862;.4042,1.5134,-.0886;2.648,-.3629,-.8001;2.3555,-.3043,-1.7477;-.4689,-2.1175,-.4767;-.5375,-1.6159,.3568;-.1739,-.7403,4.3947;-.2931,-1.6665,4.6288;-.5744,-.4281,1.7624;-1.378,.1225,1.6582;-.4375,-.5623,2.7325;-.843,-.2738,-2.4046;-.7698,-.9771,-1.7126;-1.5899,-.5177,-2.9606;-.7623,2.0066,-.9231;-1.4946,1.9163,-.286;-.8779,1.2445,-1.5341;.4743,-2.2824,-.5768; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228866/Gau-19780.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228866/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #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 basicity/ CONF111 water 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 12 13 15 15 15 16 17 17 19 19 22 22 22 25 25 2 3 14 22 9 13 13 17 8 11 20 26 10 12 19 25 14 16 23 28 19 18 21 20 21 23 24 27 26 27 0.9619 0.9801 1.6671 1.7585 1.0375 1.4778 0.9633 0.9629 0.963 0.9631 1.8079 1.9012 1.028 1.0327 1.5153 1.5166 0.9935 0.9752 1.7084 0.9627 1.8406 0.9627 1.6924 0.9797 0.9888 0.9893 0.9626 1.7505 0.9748 0.9836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 20 4 4 10 4 4 5 16 16 23 6 6 18 10 10 10 16 16 20 3 3 3 23 23 24 12 12 26 7 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 14 11 20 26 20 26 26 10 12 12 5 14 14 23 28 28 18 21 21 16 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 104.8826 107.3339 100.0254 105.1482 112.2846 117.4739 114.7009 116.1818 91.0677 108.1676 108.5952 103.3835 108.5281 107.0988 105.5724 105.2199 104.2328 102.2253 104.2965 107.2268 108.7076 91.3664 102.1739 113.687 107.3337 131.215 107.106 103.0606 119.7326 100.7739 106.338 105.6767 119.4432 100.8365 100.3812 104.2342 163.5961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 1 15 7 17 15 22 1 9 9 9 1 15 7 17 15 22 3 4 10 12 14 16 20 21 23 27 3 4 10 12 14 16 20 21 23 27 22 13 19 25 13 19 19 19 22 25 22 13 19 25 13 19 19 19 22 25 4 15 22 1 7 4 1 8 2 4 4 15 22 1 7 4 1 8 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.5522 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 179.0715 171.8472 182.8754 174.9773 171.9379 166.6129 179.4001 175.9271 168.5411 180.8105 180.4512 186.2317 170.3135 179.969 174.6137 174.3301 177.8758 185.3777 183.1548 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 2 2 2 14 14 14 8 8 8 11 11 11 26 26 26 10 10 12 12 8 11 20 4 4 4 12 12 12 4 4 10 10 23 23 23 28 28 28 16 16 16 28 28 28 6 6 6 18 18 18 3 3 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 25 25 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 26 26 4 5 4 5 23 24 27 23 24 27 10 16 21 10 16 21 10 16 21 5 14 5 14 25 25 25 16 20 21 16 20 21 26 27 26 27 10 20 21 10 20 21 3 24 27 3 24 27 10 16 20 10 16 20 12 26 12 26 12 26 7 7 -150.5137 94.2865 -41.7055 -156.9053 68.5884 -49.4894 176.384 -40.8362 -158.9141 66.9594 -94.3327 173.3585 23.7098 141.6253 49.3165 -100.3322 24.14 -68.1688 142.1825 -137.2055 109.0481 111.4635 -2.2829 122.789 -111.4879 6.8652 -33.2691 -140.8329 104.6548 79.5925 -27.9713 -142.4836 141.6847 35.8912 29.0935 -76.6999 -55.2374 46.9908 -177.4209 49.8033 152.0316 -72.3801 110.9 -122.1128 7.0897 3.1413 130.1285 -100.6691 -22.1776 92.1149 -133.6325 -134.4701 -20.1777 114.075 -60.1055 -162.1066 45.5436 -56.4575 164.7587 62.7575 -32.2922 71.4668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 608.8958497640 28 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= 312 RedAO= T EigKep= 1.54D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 48 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00112 0.00171 0.00236 0.00327 0.00401 0.00450 0.00534 0.00681 0.00768 0.00835 0.00890 0.01176 0.01229 0.01349 0.01488 0.01654 0.02008 0.02104 0.02564 0.02870 0.03006 0.03448 0.03493 0.03856 0.04150 0.04275 0.04436 0.04596 0.04858 0.04999 0.05126 0.05302 0.05396 0.05734 0.05818 0.05905 0.06079 0.06202 0.06609 0.06727 0.06844 0.07189 0.07444 0.07608 0.07818 0.08283 0.08491 0.08977 0.09327 0.09723 0.09962 0.10162 0.10685 0.11746 0.12914 0.13679 0.15844 0.16129 0.34700 0.38090 0.41061 0.45685 0.48053 0.48144 0.49385 0.49650 0.50450 0.50704 0.51859 0.54560 0.54850 0.54857 0.54888 0.54937 0.55011 0.55216 0.60491 -9.04562506e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82426 1.85627 3.27748 3.39234 1.92202 2.97685 1.82441 1.82603 1.82642 1.82627 3.45640 3.48906 1.93096 1.95847 2.95212 2.87149 1.87136 1.84714 3.33570 1.83994 3.51031 1.82598 3.31430 1.85182 1.86074 1.86754 1.82380 3.36528 1.85188 1.85953 1.83708 1.92982 1.70000 1.83864 2.01812 2.02914 2.01898 1.99605 1.56375 1.87280 1.87311 1.79579 2.02575 1.89961 1.87011 1.82860 1.81146 1.68759 1.82750 1.94912 1.91619 1.46728 1.80699 2.06902 1.98533 2.19269 1.88255 1.79103 2.13058 1.69345 1.86286 1.79774 2.13753 1.76633 1.77827 1.82303 2.92373 2.89429 3.04274 2.93295 3.20605 2.93272 2.95096 2.87807 3.16724 3.02002 2.94031 3.15886 3.10438 3.24636 2.97516 3.07341 3.09459 3.06397 3.15591 3.32068 3.19694 -2.92213 1.13196 -1.03845 3.01564 1.46180 -0.61866 -3.00746 -0.48708 -2.56753 1.32685 -1.58885 -3.07666 0.59939 2.44731 0.95950 -1.64764 0.44880 -1.03901 2.63705 -1.95721 2.19647 2.43652 0.30702 2.14462 -1.98850 0.07445 -0.44649 -2.41591 1.78354 1.47462 -0.49481 -2.57854 2.38263 0.52572 0.44573 -1.41119 -1.23305 0.52250 2.97688 0.48619 2.24174 -1.58708 2.13960 -1.87440 0.42454 0.30743 2.57661 -1.40763 -0.22677 1.58143 -2.28368 -2.24008 -0.43188 1.98619 -1.12150 -2.91592 0.69114 -1.10328 2.76348 0.96906 -0.51099 1.33101 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00018 0.00003 -0.00010 0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00030 -0.00003 -0.00016 0.00011 0.00050 -0.00003 -0.00001 -0.00006 0.00001 0.00040 0.00000 0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00001 -0.00011 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 0.00008 0.00003 0.00000 -0.00006 0.00012 -0.00005 0.00001 -0.00002 -0.00026 -0.00005 -0.00021 -0.00000 -0.00006 0.00004 0.00019 -0.00039 0.00013 -0.00010 -0.00010 0.00019 0.00058 -0.00002 -0.00050 0.00013 -0.00004 -0.00004 -0.00020 -0.00021 -0.00000 -0.00005 -0.00012 0.00004 -0.00012 -0.00009 -0.00009 -0.00012 0.00027 0.00009 -0.00035 0.00040 0.00007 -0.00016 -0.00009 -0.00002 0.00016 0.00027 0.00023 -0.00020 -0.00007 -0.00005 -0.00038 -0.00023 -0.00041 -0.00026 0.00028 -0.00041 0.00020 0.00044 -0.00025 0.00037 0.00026 0.00011 0.00032 0.00045 0.00031 0.00051 0.00031 0.00016 0.00037 0.00003 0.00012 -0.00008 0.00001 -0.00098 -0.00092 -0.00094 -0.00011 -0.00005 -0.00009 -0.00015 -0.00010 -0.00013 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0.00044 0.00017 -0.00066 0.00009 0.00004 -0.00000 -0.00021 -0.00016 -0.00002 -0.00018 -0.00002 0.00002 0.00005 -0.00013 -0.00018 0.00017 0.00020 0.00019 -0.00023 0.00033 0.00008 -0.00024 -0.00001 -0.00003 -0.00003 0.00025 0.00019 0.00007 -0.00006 0.00000 -0.00037 -0.00030 -0.00043 -0.00035 0.00028 -0.00033 0.00024 0.00046 -0.00015 0.00043 0.00005 0.00022 0.00021 0.00039 0.00055 0.00055 0.00026 0.00042 0.00042 0.00014 0.00018 0.00006 0.00009 -0.00124 -0.00117 -0.00123 0.00000 -0.00004 -0.00015 -0.00005 -0.00009 -0.00020 0.00012 0.00022 0.00009 0.00019 -0.00011 -0.00050 -0.00026 -0.00024 -0.00063 -0.00040 -0.00039 0.00009 0.00022 -0.00030 0.00018 0.00031 0.00018 0.00002 0.00024 0.00022 0.00006 0.00027 -0.00059 -0.00037 -0.00023 -0.00001 -0.00007 0.00015 0.00109 0.00085 1.82427 1.85628 3.27776 3.39226 1.92209 2.97660 1.82442 1.82604 1.82643 1.82627 3.45620 3.48946 1.93095 1.95828 2.95216 2.87220 1.87134 1.84712 3.33579 1.83996 3.51075 1.82599 3.31413 1.85182 1.86074 1.86754 1.82380 3.36528 1.85186 1.85954 1.83709 1.92968 1.69995 1.83863 2.01801 2.02922 2.01884 1.99607 1.56393 1.87282 1.87301 1.79590 2.02564 1.89967 1.87012 1.82830 1.81144 1.68749 1.82750 1.94900 1.91632 1.46717 1.80665 2.06920 1.98536 2.19257 1.88277 1.79147 2.13075 1.69279 1.86295 1.79778 2.13753 1.76612 1.77811 1.82301 2.92355 2.89426 3.04276 2.93300 3.20592 2.93253 2.95113 2.87827 3.16743 3.01979 2.94064 3.15893 3.10413 3.24635 2.97513 3.07338 3.09484 3.06417 3.15597 3.32062 3.19694 -2.92250 1.13167 -1.03888 3.01529 1.46208 -0.61899 -3.00721 -0.48662 -2.56768 1.32728 -1.58880 -3.07645 0.59960 2.44770 0.96005 -1.64709 0.44907 -1.03858 2.63746 -1.95707 2.19665 2.43658 0.30711 2.14338 -1.98967 0.07321 -0.44648 -2.41595 1.78339 1.47457 -0.49490 -2.57874 2.38275 0.52593 0.44582 -1.41100 -1.23315 0.52200 2.97661 0.48595 2.24111 -1.58747 2.13921 -1.87431 0.42476 0.30713 2.57679 -1.40732 -0.22659 1.58145 -2.28345 -2.23986 -0.43182 1.98647 -1.12209 -2.91629 0.69091 -1.10329 2.76342 0.96922 -0.50990 1.33186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001600 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.188729e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 12 13 15 15 15 16 17 17 19 19 22 22 22 25 25 2 3 14 22 9 13 13 17 8 11 20 26 10 12 19 25 14 16 23 28 19 18 21 20 21 23 24 27 26 27 0.9654 0.9823 1.7344 1.7951 1.0171 1.5753 0.9654 0.9663 0.9665 0.9664 1.829 1.8463 1.0218 1.0364 1.5622 1.5195 0.9903 0.9775 1.7652 0.9737 1.8576 0.9663 1.7538 0.9799 0.9847 0.9883 0.9651 1.7808 0.98 0.984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 20 4 4 10 4 4 5 16 16 23 6 6 18 10 10 10 16 16 20 3 3 3 23 23 24 12 12 26 7 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 14 11 20 26 20 26 26 10 12 12 5 14 14 23 28 28 18 21 21 16 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 105.2572 110.5703 97.4031 105.3461 115.6299 116.2612 115.6792 114.3653 89.5964 107.3036 107.3212 102.891 116.0669 108.8397 107.1492 104.7711 103.7889 96.692 104.7081 111.6765 109.7895 84.0687 103.5327 118.5459 113.7512 125.6317 107.8619 102.6183 122.0732 97.0275 106.7337 103.003 122.4714 101.2032 101.8872 104.4517 167.5175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 9 1 15 7 17 15 22 1 9 9 9 1 15 7 17 15 3 4 10 12 14 16 20 21 23 27 3 4 10 12 14 16 20 21 23 22 13 19 25 13 19 19 19 22 25 22 13 19 25 13 19 19 19 22 4 15 22 1 7 4 1 8 2 4 4 15 22 1 7 4 1 8 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8304 -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 = 0.0 174.3362 168.0455 183.6931 168.0322 169.0775 164.9014 181.4696 173.0343 168.4674 180.9891 177.8678 186.003 170.4639 176.0935 177.3068 175.5528 180.8201 190.2609 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 3 3 2 2 2 14 14 14 8 8 8 11 11 11 26 26 26 10 10 12 12 8 11 20 4 4 4 12 12 12 4 4 10 10 23 23 23 28 28 28 16 16 16 28 28 28 6 6 6 18 18 18 3 3 23 23 24 24 12 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 25 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 26 4 5 4 5 23 24 27 23 24 27 10 16 21 10 16 21 10 16 21 5 14 5 14 25 25 25 16 20 21 16 20 21 26 27 26 27 10 20 21 10 20 21 3 24 27 3 24 27 10 16 20 10 16 20 12 26 12 26 12 26 7 -167.4257 64.8567 -59.4991 172.7833 83.7549 -35.4463 -172.3146 -27.9076 -147.1088 76.0229 -91.0344 -176.2797 34.3427 140.2203 54.975 -94.4026 25.7145 -59.5308 151.0916 -112.1398 125.8485 139.6025 17.5907 122.8776 -113.9327 4.2654 -25.5818 -138.4214 102.1894 84.4893 -28.3504 -147.7396 136.5148 30.1213 25.5384 -80.8551 -70.6484 29.9371 170.5624 27.8565 128.442 -90.9327 122.5903 -107.3953 24.3243 17.6146 147.629 -80.6515 -12.9928 90.6092 -130.8454 -128.347 -24.745 113.8004 -64.2574 -167.0701 39.5993 -63.2134 158.3359 55.5232 -29.2777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0257660129 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7335,-.1649,-3.2882;1.9387,-.9805,-3.755;.7752,-.222,-3.0911;1.7308,.4838,-.0091;3.5264,.0316,-.7758;.7607,-.5729,4.5547;-2.6216,1.3214,1.1249;-2.8388,1.9547,1.817;1.0777,1.0629,.5517;.4892,.4322,1.1108;-3.4646,.9369,.862;.4042,1.5134,-.0886;2.648,-.3629,-.8001;2.3555,-.3043,-1.7477;-.4689,-2.1175,-.4767;-.5375,-1.6158,.3568;-.1739,-.7403,4.3947;-.2931,-1.6665,4.6288;-.5744,-.4281,1.7624;-1.378,.1225,1.6582;-.4375,-.5623,2.7325;-.843,-.2738,-2.4046;-.7698,-.9771,-1.7126;-1.5899,-.5177,-2.9606;-.7623,2.0066,-.9231;-1.4946,1.9163,-.286;-.8779,1.2445,-1.5341;.4742,-2.2824,-.5768; 0.000000 0.961865 0.000000 0.980056 1.539459 0.000000 3.342692 4.027351 3.303074 0.000000 3.092833 3.524346 3.604790 2.004155 0.000000 7.913590 8.402757 7.653917 4.783962 6.035627 0.000000 6.375832 7.064611 5.629800 4.574970 6.563066 5.176133 0.000000 7.173689 7.904911 6.472128 5.136025 7.136968 5.180733 0.962950 0.000000 4.084417 4.844034 3.874606 1.037459 2.970176 4.336028 3.752341 4.211301 0.000000 4.610398 5.269974 4.262094 1.672784 3.597780 3.597906 3.235421 3.727234 1.028012 0.000000 6.742276 7.361334 5.911484 5.287321 7.237116 5.811123 0.963122 1.529571 4.554621 3.993635 0.000000 3.849814 4.692190 3.487711 1.681117 3.523665 5.103012 3.265674 3.787211 1.032728 1.617038 4.025327 0.000000 2.658214 3.100943 2.962406 1.477835 0.963279 5.681587 5.857535 6.505769 2.515196 2.990632 6.466488 3.010209 0.000000 1.667140 2.158720 2.075750 2.008562 1.558428 6.506665 5.972086 6.692578 2.964684 3.492321 6.498018 3.140722 0.993466 0.000000 4.070366 4.223402 3.460599 3.438611 4.546463 5.404891 4.361804 5.240251 3.683034 3.152567 4.482843 3.754481 3.591352 3.588890 0.000000 4.533078 4.841760 3.943851 3.112453 4.528984 4.516131 3.682537 4.491881 3.134114 2.411800 3.916633 3.298055 3.613191 3.810279 0.975238 0.000000 7.937035 8.422539 7.563512 4.951724 6.404819 0.962864 4.575319 4.583531 4.425727 3.549454 5.110944 5.051089 5.923806 6.657124 5.070907 4.147678 0.000000 8.309036 8.702843 7.926149 5.498099 6.832296 1.520408 5.160105 5.243962 5.094231 4.170418 5.569999 5.731598 6.310417 7.037733 5.128344 4.279223 0.962675 0.000000 5.559196 6.087964 5.041884 3.046919 4.844618 3.098472 2.767369 3.287571 2.533513 1.515261 3.320743 2.855429 4.117583 4.573907 2.806904 1.840585 2.680810 3.135044 0.000000 5.850733 6.443638 5.225975 3.546084 5.475899 3.667082 1.807854 2.348599 2.852927 1.970263 2.377217 2.856921 4.742073 5.071610 3.225212 2.328533 3.111692 3.633413 0.979703 0.000000 6.412485 6.921656 5.958232 3.648543 5.326629 2.180933 3.301932 3.597083 3.113365 2.116036 3.861278 3.602128 4.694582 5.285786 3.566305 2.600733 1.692387 2.199095 0.988806 1.583492 0.000000 2.725979 3.171921 1.758534 3.596746 4.673101 7.147951 4.262066 5.174104 3.770331 3.825003 4.359944 3.180108 3.843027 3.265328 2.693654 3.085382 6.848009 7.190926 4.178480 4.116973 5.161083 0.000000 3.067391 3.392342 2.203961 3.359931 4.511394 6.464152 4.094292 5.033278 3.563977 3.397405 4.189694 3.196535 3.590408 3.197070 1.708396 2.178184 6.140857 6.396501 3.523520 3.597392 4.476729 0.989300 0.000000 3.358091 3.646438 2.387050 4.554275 5.590337 7.874562 4.597613 5.522537 4.685167 4.669148 4.499193 4.043514 4.759312 4.133086 3.160019 3.649485 7.493663 7.784581 4.831788 4.667792 5.808709 0.962574 1.562376 0.000000 4.066726 4.923222 3.468562 3.060976 4.723913 6.243401 2.849663 3.438414 2.539876 2.860355 3.410732 1.516644 4.154475 3.967461 4.158570 3.848498 6.014190 6.673418 3.629764 3.254522 4.479690 2.720619 3.086378 3.347961 0.000000 4.874948 5.675653 4.194375 3.539952 5.385353 5.891920 1.901182 2.496192 2.836603 2.844067 2.481514 1.951007 4.756005 4.678713 4.166502 3.715523 5.541667 6.199519 3.246349 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3.88819 3.90202 3.91831 3.92629 3.93332 3.93802 3.95282 3.96628 4.96551 4.97302 4.99195 4.99524 5.00119 5.02455 5.03645 5.04951 5.18514 5.37199 5.38571 5.39868 5.40302 5.40826 5.44705 5.47113 5.48313 5.59279 5.61111 5.65298 5.66532 5.67665 5.68556 5.68896 5.72161 5.75501 5.80638 49.86016 49.86749 49.87445 49.88200 49.90360 49.92990 49.93221 49.94462 49.98504 1-A. 4.6807 -0.6659 2.6529 5.4212 -22.5668 -25.2295 -60.1824 4.8208 -6.8718 8.7915 13.4261 10.7634 -24.1896 4.8208 -6.8718 8.7915 51.0980 12.6811 -5.8225 60.8077 -43.3483 50.7640 0.3882 -8.5931 10.4561 -24.8649 -1565.7313 -574.1091 -539.7269 -67.0597 -65.4986 46.4073 92.5937 -7.9638 41.8467 -106.1273 -304.4685 -158.5636 -20.0922 -3.7136 11.2211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.918730 2.896121 3.128950 3.497946 1.973136 3.853576 3.579067 3.487343 3.391897 6.424860 6.892509 3.712863 3.435789 4.682005 1.780830 2.222608 2.438908 0.984022 1.552407 0.000000 3.470080 3.831676 3.141355 2.371077 2.723973 5.406892 5.002274 5.837176 3.009818 2.816614 5.346252 3.293543 1.944129 2.348697 0.973657 1.535289 5.198024 5.282963 3.111587 3.749684 3.777934 2.952722 2.112915 3.648256 4.069548 4.332740 3.583794 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7809,-.4262,-.2312;-4.4531,-.8235,.3364;-3.2776,.1834,.3519;-.5715,-1.0852,-1.2711;-1.8273,-2.8587,-1.1037;4.3703,-2.1574,-.5549;1.8711,2.5614,.0097;2.5155,2.9884,-.5704;.1247,-.4182,-1.5948;.9042,-.448,-.9348;1.8794,3.0787,.826;-.2657,.5307,-1.4488;-1.6417,-2.0423,-.6229;-2.4983,-1.5528,-.5372;-.3383,-1.009,1.7217;.5087,-.7446,1.3117;4.3538,-1.4674,.1214;4.5083,-1.935,.9528;1.9212,-.2147,.2278;2.0664,.7543,.2145;2.8016,-.6528,.1779;-2.0076,1.1056,1.2233;-1.3915,.3936,1.5235;-2.2069,1.6455,1.998;-.6648,1.9357,-1.0297;.1892,2.2859,-.7004;-1.1897,1.7629,-.2155;-.7609,-1.565,1.0432; 0.9733657 0.4898057 0.4075263 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 1.84151623e+00 -2.61972470e-01 1.04373181e+00 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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001927484 0.002086883 -0.000628356 0.001232741 -0.002826414 -0.002357956 -0.003634334 0.000513948 0.000770733 -0.001516357 0.001369829 0.001215661 0.003142578 0.000712659 0.000263462 0.003524376 0.001573756 0.000896963 0.003491025 -0.000725588 -0.001718828 -0.000686501 0.002651289 0.002572904 -0.000061314 0.000704334 0.000175522 0.001264425 0.000902971 -0.000608511 -0.002941849 -0.001518102 -0.001327840 0.001730594 -0.001107679 0.001287769 0.000100144 -0.002024759 0.000715225 -0.000071626 -0.000074673 -0.000740372 -0.002389071 -0.001076655 -0.001388289 0.000056391 0.002098214 0.003694850 -0.001678968 0.001564190 0.000051468 -0.001179766 -0.003769988 0.001209022 -0.000887769 -0.002032172 -0.000225786 -0.001294719 0.001086614 -0.000315079 -0.000421621 -0.000086437 -0.000737664 0.000988388 0.001211884 -0.000232973 -0.000211689 -0.000552337 0.000436502 -0.001998521 -0.000438810 -0.001780748 0.000185230 0.002497168 -0.001391464 -0.002065442 -0.000351682 0.001958558 -0.000158438 -0.001129855 -0.001194484 0.003554607 -0.001258589 -0.000600287 0.003769988 0.001648500 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767807363526 -688.767807661710 -0.000000298184 -688.767807657844 0.000000003866 -688.767807667635 -0.000000009791 -688.767807667676 -0.000000000041 -688.767807668 5 6.863451356293e+02 -2.832943335094e+03 8.484278273642e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT24901.800S Tue Aug 1 12:47:06 2023 Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.756378 0.326842 0.433149 0.515295 0.343692 0.325581 -0.639534 0.328075 -0.648658 0.479446 0.326304 0.450527 -0.780771 0.473909 -0.643521 0.382046 -0.641257 0.327330 -0.885407 0.414094 0.517597 -0.739625 0.396971 0.339701 -0.724639 0.381003 0.398911 0.299318 1.00000 -19.17763 -19.14880 -19.14203 -19.14067 -19.13411 -19.13227 -19.12991 -19.12871 -19.12188 -1.08311 -1.03801 -1.03243 -1.03149 -1.02615 -1.01854 -1.01283 -1.00973 -1.00242 -0.58029 -0.56569 -0.55425 -0.54956 -0.54778 -0.54493 -0.54273 -0.53573 -0.53250 -0.52698 -0.45931 -0.43988 -0.42744 -0.41967 -0.40899 -0.40326 -0.39911 -0.39237 -0.37783 -0.34467 -0.34286 -0.33750 -0.33582 -0.33396 -0.33217 -0.32692 -0.32373 0.00157 0.02574 0.03456 0.05349 0.06585 0.07370 0.09000 0.09919 0.10348 0.10768 0.11699 0.12546 0.12751 0.13282 0.14616 0.14884 0.15166 0.15917 0.16072 0.16818 0.17398 0.17925 0.19000 0.19929 0.20270 0.20408 0.20953 0.21271 0.22392 0.22810 0.23523 0.24299 0.24997 0.25065 0.25727 0.26213 0.26631 0.27000 0.27226 0.27892 0.28473 0.29098 0.29615 0.30616 0.31281 0.32155 0.34226 0.35053 0.37183 0.42006 0.42334 0.44643 0.46140 0.46612 0.48252 0.49537 0.50473 0.50939 0.51411 0.52200 0.52711 0.53745 0.55466 0.56589 0.57385 0.58086 0.59118 0.61114 0.62493 0.63901 0.65873 0.66277 0.69154 0.69372 0.89050 0.91252 0.92416 0.94134 0.94763 0.96209 0.96998 0.97401 0.98346 1.00275 1.00670 1.02209 1.02490 1.03816 1.04554 1.05697 1.06215 1.07094 1.07633 1.08151 1.08470 1.09198 1.09781 1.10587 1.11878 1.12405 1.13614 1.20767 1.22392 1.23278 1.25344 1.25704 1.26120 1.26987 1.28547 1.28824 1.30179 1.32632 1.33251 1.34475 1.36429 1.36800 1.39036 1.39230 1.41665 1.42392 1.45368 1.47148 1.49065 1.51951 1.52675 1.55251 1.56072 1.56563 1.57028 1.58175 1.59782 1.60445 1.61312 1.61715 1.65180 1.66593 1.68526 1.69538 1.72179 1.73237 1.74063 1.74884 1.79467 1.81648 1.83750 1.86611 1.89639 1.96610 1.97260 2.01877 2.04108 2.05349 2.08272 2.10045 2.12960 2.16662 2.21133 2.21562 2.25192 2.27771 2.30219 2.33894 2.35120 2.37565 2.39303 2.44805 2.46705 2.53816 2.55156 2.55948 2.56508 2.57029 2.58552 2.61819 2.67717 2.69777 2.71043 2.72508 2.73422 2.76904 2.78464 2.79937 2.80992 2.83716 2.88575 2.92479 3.07393 3.07688 3.08717 3.09828 3.10349 3.10756 3.11380 3.12036 3.13515 3.14119 3.14945 3.15962 3.17293 3.17733 3.18700 3.21688 3.26688 3.28350 3.29081 3.30390 3.31017 3.31835 3.32724 3.33937 3.35757 3.36368 3.48270 3.65847 3.66682 3.68108 3.69605 3.71043 3.72275 3.74747 3.76450 3.86331 3.86520 3.88318 3.89230 3.90272 3.92787 3.93452 3.93900 3.94718 3.95431 4.96955 4.97379 4.98925 4.99857 5.00260 5.01263 5.04196 5.05191 5.17092 5.36952 5.37511 5.38951 5.40285 5.41577 5.43237 5.46828 5.50653 5.58750 5.60166 5.63299 5.65285 5.66637 5.67849 5.70201 5.71250 5.73256 5.74015 49.85676 49.86246 49.86917 49.87475 49.91104 49.92045 49.93662 49.94003 49.98493 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.731147 0.325237 0.404109 0.483435 0.372708 0.324320 -0.644360 0.331186 -0.583321 0.463324 0.327080 0.453440 -0.773264 0.432392 -0.666864 0.377933 -0.643989 0.325263 -0.888852 0.413588 0.517776 -0.719269 0.369409 0.350556 -0.741217 0.403123 0.393099 0.324303 1.00000 1.82770694e+00 -2.47309097e-01 7.45167720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6456 -0.6286 1.8940 5.0561 -20.4953 -23.9305 -59.3934 6.8820 -7.5092 14.0971 14.1110 10.6759 -24.7870 6.8820 -7.5092 14.0971 35.4741 4.6254 7.1234 65.1673 -61.0081 45.1216 6.9071 9.6420 3.0869 -22.7004 -1519.6716 -534.0365 -427.8230 -92.0580 -102.2694 106.9110 105.9875 -16.9761 61.4533 -112.5976 -317.0378 -167.3877 3.2878 3.1682 -13.3149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7678077 9.725E-9 1.25E-5 10.5354589,-20.220413,9.6849542,-9.7371937,-1.2724072,4.5025384 C01 [X(H19O9)] -0.769957 -0.7654709 1.6667843 0.000008557 0.000010265 -0.000002274 0.000017300 0.000005076 0.000005887 0.000004993 0.000009687 0.000006776 0.000016282 -0.000017072 -0.000019729 0.000005798 0.000012752 0.000008040 -0.000005426 0.000008672 0.000000671 0.000000816 -0.000004681 0.000002442 -0.000012741 -0.000011450 -0.000004328 -0.000026162 0.000021796 0.000002734 -0.000007687 -0.000009045 0.000001846 -0.000007029 -0.000020009 -0.000010039 0.000018430 -0.000013005 0.000019815 -0.000002855 0.000028544 0.000019414 0.000005262 0.000007430 0.000011438 0.000015620 -0.000010698 0.000011524 0.000010769 0.000002366 -0.000002778 -0.000020478 -0.000005845 -0.000016226 -0.000001290 -0.000003031 0.000006578 -0.000006322 0.000010749 -0.000004107 -0.000015016 0.000000063 0.000001718 -0.000001260 -0.000003060 0.000011893 0.000023432 -0.000018184 0.000010756 -0.000007124 0.000007856 -0.000021398 0.000004883 -0.000005598 -0.000002198 -0.000011878 0.000021192 0.000002603 -0.000017168 -0.000024721 -0.000034408 -0.000001115 -0.000004971 -0.000011301 0.000011411 0.000004922 0.000004651 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-.0132,-3.4225;1.887,-.7034,-4.0543;.7039,-.1714,-3.2098;1.6881,.4887,-.0221;3.412,-.6143,-.7714;.5971,-.7123,4.8205;-2.6505,1.3952,1.1;-2.8961,2.1122,1.6997;1.1029,1.1215,.5179;.5378,.5495,1.1484;-3.4857,.9929,.8267;.3974,1.5177,-.1297;2.4556,-.5729,-.8969;2.295,-.3751,-1.8538;.0092,-1.9793,-.3487;-.2593,-1.4943,.4563;-.2952,-.903,4.5026;-.4016,-1.8554,4.6266;-.5715,-.3014,1.8456;-1.3814,.2377,1.7285;-.4778,-.5012,2.8052;-.8835,-.4033,-2.4043;-.6685,-1.0451,-1.6843;-1.6491,-.7577,-2.873;-.809,1.9337,-.9546;-1.5294,1.8457,-.2961;-.9245,1.1587,-1.5499;.9359,-1.7123,-.4823; Gaussian 16 GINC-CIBELES04 LAMSABHI Optimization basicity/ CONF111 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-.0132,-3.4225;1.887,-.7034,-4.0543;.7039,-.1714,-3.2098;1.6881,.4887,-.0221;3.412,-.6143,-.7714;.5971,-.7123,4.8205;-2.6505,1.3952,1.1;-2.8961,2.1122,1.6997;1.1029,1.1215,.5179;.5378,.5495,1.1484;-3.4857,.9929,.8267;.3974,1.5177,-.1297;2.4556,-.5729,-.8969;2.295,-.3751,-1.8538;.0092,-1.9793,-.3487;-.2593,-1.4943,.4563;-.2952,-.903,4.5026;-.4016,-1.8554,4.6266;-.5715,-.3014,1.8456;-1.3814,.2377,1.7285;-.4778,-.5012,2.8052;-.8835,-.4033,-2.4043;-.6685,-1.0451,-1.6843;-1.6491,-.7577,-2.873;-.809,1.9337,-.9546;-1.5294,1.8457,-.2961;-.9245,1.1587,-1.5499;.9359,-1.7123,-.4823; Optimization basicity/ CONF111 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 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF111/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 12 13 15 15 15 16 17 17 19 19 22 22 22 25 25 2 3 14 22 9 13 13 17 8 11 20 26 10 12 19 25 14 16 23 28 19 18 21 20 21 23 24 27 26 27 0.9654 0.9823 1.7344 1.7951 1.0171 1.5753 0.9654 0.9663 0.9665 0.9664 1.829 1.8463 1.0218 1.0364 1.5622 1.5195 0.9903 0.9775 1.7652 0.9737 1.8576 0.9663 1.7538 0.9799 0.9847 0.9883 0.9651 1.7808 0.98 0.984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 8 8 8 11 11 20 4 4 10 4 4 5 16 16 23 6 6 18 10 10 10 16 16 20 3 3 3 23 23 24 12 12 26 7 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 26 3 14 14 11 20 26 20 26 26 10 12 12 5 14 14 23 28 28 18 21 21 16 20 21 20 21 21 23 24 27 24 27 27 26 27 27 25 105.2572 110.5703 97.4031 105.3461 115.6299 116.2612 115.6792 114.3653 89.5964 107.3036 107.3212 102.891 116.0669 108.8397 107.1492 104.7711 103.7889 96.692 104.7081 111.6765 109.7895 84.0687 103.5327 118.5459 113.7512 125.6317 107.8619 102.6183 122.0732 97.0275 106.7337 103.003 122.4714 101.2032 101.8872 104.4517 167.5175 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 9 9 1 15 7 17 15 22 1 9 9 9 1 15 7 17 15 22 3 4 10 12 14 16 20 21 23 27 3 4 10 12 14 16 20 21 23 27 22 13 19 25 13 19 19 19 22 25 22 13 19 25 13 19 19 19 22 25 4 15 22 1 7 4 1 8 2 4 4 15 22 1 7 4 1 8 2 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.8304 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 174.3362 168.0455 183.6931 168.0322 169.0775 164.9014 181.4696 173.0343 168.4674 180.9891 177.8678 186.003 170.4639 176.0935 177.3068 175.5528 180.8201 190.2609 183.1709 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 3 3 2 2 2 14 14 14 8 8 8 11 11 11 26 26 26 10 10 12 12 8 11 20 4 4 4 12 12 12 4 4 10 10 23 23 23 28 28 28 16 16 16 28 28 28 6 6 6 18 18 18 3 3 23 23 24 24 12 27 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 25 25 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 19 19 19 13 13 13 13 26 26 26 19 19 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 26 26 4 5 4 5 23 24 27 23 24 27 10 16 21 10 16 21 10 16 21 5 14 5 14 25 25 25 16 20 21 16 20 21 26 27 26 27 10 20 21 10 20 21 3 24 27 3 24 27 10 16 20 10 16 20 12 26 12 26 12 26 7 7 -167.4257 64.8567 -59.4991 172.7833 83.7549 -35.4463 -172.3146 -27.9076 -147.1088 76.0229 -91.0344 -176.2797 34.3427 140.2203 54.975 -94.4026 25.7145 -59.5308 151.0916 -112.1398 125.8485 139.6025 17.5907 122.8776 -113.9327 4.2654 -25.5818 -138.4214 102.1894 84.4893 -28.3504 -147.7396 136.5148 30.1213 25.5384 -80.8551 -70.6484 29.9371 170.5624 27.8565 128.442 -90.9327 122.5903 -107.3953 24.3243 17.6146 147.629 -80.6515 -12.9928 90.6092 -130.8454 -128.347 -24.745 113.8004 -64.2574 -167.0701 39.5993 -63.2134 158.3359 55.5232 -29.2777 76.2612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00042 0.00081 0.00107 0.00135 0.00143 0.00196 0.00222 0.00280 0.00299 0.00318 0.00363 0.00386 0.00466 0.00558 0.00580 0.00605 0.00664 0.00714 0.00746 0.00809 0.00828 0.00934 0.00945 0.00980 0.01048 0.01128 0.01249 0.01300 0.01315 0.01385 0.01430 0.01471 0.01551 0.01586 0.01651 0.01732 0.01866 0.01945 0.02012 0.02129 0.02215 0.02281 0.02470 0.02648 0.03019 0.03134 0.03281 0.04100 0.04315 0.04881 0.05325 0.05655 0.06096 0.06229 0.06479 0.06914 0.07441 0.09751 0.28283 0.33998 0.35307 0.41068 0.43210 0.43598 0.44286 0.45630 0.45930 0.46256 0.47155 0.47912 0.52234 0.52253 0.52488 0.52535 0.52631 0.52641 0.52769 Angle between quadratic step and forces= 71.46 degrees. 1 2 3 0.00153093 0.00000245 0.00000000 0.00000395 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.82426 1.85627 3.27748 3.39234 1.92202 2.97685 1.82441 1.82603 1.82642 1.82627 3.45640 3.48906 1.93096 1.95847 2.95212 2.87149 1.87136 1.84714 3.33570 1.83994 3.51031 1.82598 3.31430 1.85182 1.86074 1.86754 1.82380 3.36528 1.85188 1.85953 1.83708 1.92982 1.70000 1.83864 2.01812 2.02914 2.01898 1.99605 1.56375 1.87280 1.87311 1.79579 2.02575 1.89961 1.87011 1.82860 1.81146 1.68759 1.82750 1.94912 1.91619 1.46728 1.80699 2.06902 1.98533 2.19269 1.88255 1.79103 2.13058 1.69345 1.86286 1.79774 2.13753 1.76633 1.77827 1.82303 2.92373 2.89429 3.04274 2.93295 3.20605 2.93272 2.95096 2.87807 3.16724 3.02002 2.94031 3.15886 3.10438 3.24636 2.97516 3.07341 3.09459 3.06397 3.15591 3.32068 3.19694 -2.92213 1.13196 -1.03845 3.01564 1.46180 -0.61866 -3.00746 -0.48708 -2.56753 1.32685 -1.58885 -3.07666 0.59939 2.44731 0.95950 -1.64764 0.44880 -1.03901 2.63705 -1.95721 2.19647 2.43652 0.30702 2.14462 -1.98850 0.07445 -0.44649 -2.41591 1.78354 1.47462 -0.49481 -2.57854 2.38263 0.52572 0.44573 -1.41119 -1.23305 0.52250 2.97688 0.48619 2.24174 -1.58708 2.13960 -1.87440 0.42454 0.30743 2.57661 -1.40763 -0.22677 1.58143 -2.28368 -2.24008 -0.43188 1.98619 -1.12150 -2.91592 0.69114 -1.10328 2.76348 0.96906 -0.51099 1.33101 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00039 -0.00190 0.00001 0.00001 0.00001 0.00001 -0.00066 0.00113 0.00011 -0.00062 -0.00060 0.00229 0.00002 0.00000 0.00137 -0.00003 0.00013 0.00000 -0.00065 0.00004 0.00004 -0.00014 0.00000 0.00050 -0.00008 -0.00003 -0.00000 -0.00031 0.00002 0.00001 0.00002 0.00057 -0.00103 -0.00020 0.00066 0.00018 -0.00012 0.00017 -0.00000 -0.00025 -0.00001 -0.00069 0.00002 -0.00003 0.00000 -0.00009 0.00064 -0.00036 0.00008 0.00093 0.00140 -0.00187 0.00015 0.00079 0.00128 -0.00177 0.00003 0.00066 -0.00076 -0.00019 -0.00035 -0.00011 -0.00042 0.00007 0.00034 0.00025 -0.00026 0.00025 0.00056 -0.00058 0.00024 -0.00050 0.00049 0.00026 -0.00025 0.00024 -0.00017 0.00013 0.00028 0.00019 0.00065 0.00050 0.00064 -0.00038 -0.00007 -0.00038 -0.00007 0.00011 -0.00136 0.00057 0.00048 -0.00100 0.00093 0.00047 0.00083 0.00179 0.00131 0.00168 0.00263 0.00140 0.00177 0.00273 -0.00083 -0.00050 -0.00111 -0.00078 -0.00855 -0.00822 -0.00909 0.00050 -0.00089 -0.00168 0.00051 -0.00088 -0.00167 0.00009 0.00033 -0.00009 0.00015 -0.00072 -0.00083 -0.00132 -0.00077 -0.00088 -0.00137 -0.00114 0.00096 0.00054 -0.00102 0.00108 0.00067 0.00410 0.00303 0.00300 0.00380 0.00272 0.00270 -0.00107 -0.00076 -0.00044 -0.00013 -0.00041 -0.00010 0.00855 0.00808 0.00001 -0.00001 -0.00002 -0.00009 0.00039 -0.00190 0.00001 0.00001 0.00001 0.00001 -0.00066 0.00113 0.00011 -0.00062 -0.00060 0.00229 0.00002 0.00000 0.00137 -0.00003 0.00013 0.00000 -0.00065 0.00004 0.00004 -0.00014 0.00000 0.00049 -0.00008 -0.00004 -0.00001 -0.00031 0.00002 0.00001 0.00002 0.00057 -0.00103 -0.00020 0.00066 0.00018 -0.00012 0.00017 -0.00000 -0.00025 -0.00001 -0.00068 0.00002 -0.00003 0.00000 -0.00009 0.00064 -0.00036 0.00008 0.00093 0.00140 -0.00187 0.00015 0.00079 0.00127 -0.00177 0.00003 0.00066 -0.00076 -0.00019 -0.00035 -0.00012 -0.00042 0.00007 0.00034 0.00025 -0.00026 0.00025 0.00056 -0.00058 0.00024 -0.00050 0.00049 0.00026 -0.00025 0.00024 -0.00017 0.00013 0.00028 0.00019 0.00065 0.00050 0.00064 -0.00038 -0.00007 -0.00038 -0.00007 0.00011 -0.00137 0.00057 0.00048 -0.00100 0.00093 0.00047 0.00083 0.00179 0.00131 0.00168 0.00263 0.00140 0.00177 0.00273 -0.00083 -0.00050 -0.00111 -0.00078 -0.00855 -0.00822 -0.00909 0.00050 -0.00089 -0.00168 0.00051 -0.00088 -0.00167 0.00009 0.00033 -0.00009 0.00015 -0.00072 -0.00083 -0.00132 -0.00077 -0.00088 -0.00137 -0.00115 0.00096 0.00055 -0.00102 0.00108 0.00067 0.00410 0.00303 0.00300 0.00380 0.00272 0.00270 -0.00107 -0.00076 -0.00044 -0.00013 -0.00041 -0.00010 0.00855 0.00808 1.82426 1.85626 3.27746 3.39225 1.92241 2.97496 1.82442 1.82605 1.82643 1.82627 3.45574 3.49019 1.93107 1.95785 2.95151 2.87379 1.87138 1.84714 3.33707 1.83991 3.51043 1.82598 3.31364 1.85186 1.86079 1.86740 1.82380 3.36578 1.85181 1.85950 1.83708 1.92951 1.70003 1.83865 2.01814 2.02971 2.01795 1.99585 1.56441 1.87298 1.87299 1.79595 2.02575 1.89936 1.87010 1.82792 1.81148 1.68756 1.82750 1.94904 1.91683 1.46691 1.80707 2.06995 1.98673 2.19081 1.88270 1.79182 2.13185 1.69168 1.86289 1.79841 2.13677 1.76614 1.77791 1.82291 2.92331 2.89435 3.04308 2.93319 3.20579 2.93296 2.95152 2.87749 3.16748 3.01951 2.94080 3.15912 3.10412 3.24661 2.97499 3.07354 3.09487 3.06416 3.15655 3.32118 3.19757 -2.92251 1.13189 -1.03883 3.01557 1.46191 -0.62002 -3.00689 -0.48660 -2.56854 1.32778 -1.58838 -3.07583 0.60118 2.44861 0.96117 -1.64500 0.45021 -1.03724 2.63977 -1.95804 2.19597 2.43541 0.30624 2.13607 -1.99672 0.06536 -0.44599 -2.41680 1.78186 1.47513 -0.49568 -2.58021 2.38272 0.52604 0.44564 -1.41104 -1.23377 0.52167 2.97555 0.48542 2.24086 -1.58844 2.13846 -1.87345 0.42508 0.30641 2.57769 -1.40696 -0.22267 1.58445 -2.28068 -2.23628 -0.42916 1.98889 -1.12257 -2.91668 0.69070 -1.10341 2.76307 0.96896 -0.50244 1.33908 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.006033 0.001531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.986539e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 609.4171686859 28 28 28 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) -0.0262811509 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965356 0.000000 0.982294 1.547866 0.000000 3.437451 4.209459 3.400907 0.000000 3.239605 3.620909 3.670977 2.179486 0.000000 8.339311 8.968078 8.049296 5.107206 6.261216 0.000000 6.397543 7.180508 5.681620 4.572086 6.655398 5.369484 0.000000 7.170724 7.994663 6.502208 5.158970 7.302924 5.469924 0.966500 0.000000 4.136845 4.985035 3.965753 1.017089 3.163461 4.704382 3.808139 4.286057 0.000000 4.737742 5.518909 4.420612 1.642201 3.647057 3.883292 3.298963 3.812876 1.021820 0.000000 6.740996 7.454381 5.933152 5.267093 7.260523 5.960474 0.966418 1.537034 4.600769 4.060626 0.000000 3.841196 4.749232 3.526266 1.654150 3.747703 5.432977 3.288885 3.814084 1.036377 1.609568 4.033407 0.000000 2.709503 3.210872 2.929116 1.575282 0.965438 6.013509 5.825267 6.526368 2.588963 3.020104 6.381376 3.032447 0.000000 1.734365 2.261963 2.100465 2.114160 1.573702 6.895159 6.026329 6.764731 3.047290 3.599411 6.517118 3.186871 0.990282 0.000000 4.000647 4.345721 3.455053 3.002760 3.690665 5.354649 4.534320 5.420096 3.400396 2.985921 4.736021 3.525327 2.874653 3.172353 0.000000 4.569780 5.057399 4.014754 2.820163 3.969907 4.515728 3.805367 4.637357 2.949885 2.300281 4.090511 3.137898 3.170331 3.621270 0.977462 0.000000 8.208617 8.833010 7.811226 5.132533 6.453036 0.966296 4.733599 4.869517 4.683055 3.748867 5.223523 5.272305 6.068802 6.884150 4.978590 4.089444 0.000000 8.508171 9.051080 8.091210 5.609928 6.724693 1.530202 5.297269 5.525489 5.292106 4.331653 5.662439 5.885385 6.349553 7.173423 4.993779 4.188345 0.966266 0.000000 5.724451 6.404232 5.215439 3.036092 4.776462 3.222568 2.785058 3.354160 2.567259 1.562194 3.347473 2.854677 4.093683 4.680538 2.822716 1.857575 2.738257 3.190286 0.000000 5.981928 6.708858 5.376157 3.542485 5.472863 3.791827 1.829048 2.410159 2.901468 2.029082 2.410667 2.873198 4.719393 5.169549 3.341223 2.424291 3.190095 3.706767 0.979940 0.000000 6.599119 7.258477 6.138875 3.696511 5.285371 2.293833 3.350327 3.728278 3.219209 2.209103 3.897921 3.668115 4.723915 5.423126 3.516988 2.559549 1.753850 2.270943 0.984663 1.588007 0.000000 2.757964 3.238563 1.795148 3.617156 4.600287 7.381510 4.317029 5.217392 3.848449 3.943357 4.377250 3.241138 3.667608 3.225975 2.739809 3.124573 6.949930 7.195483 4.262570 4.211758 5.226215 0.000000 3.075821 3.502067 2.230319 3.266320 4.203524 6.635138 4.199400 5.136307 3.561152 3.467269 4.288906 3.181311 3.256288 3.043047 1.765176 2.225102 6.199733 6.368265 3.608637 3.714901 4.526291 0.988259 0.000000 3.426206 3.728603 2.448254 4.562705 5.482013 8.014912 4.628428 5.540867 4.754350 4.760630 4.486186 4.109957 4.559446 4.091620 3.258008 3.682161 7.500272 7.681528 4.861568 4.715552 5.803449 0.965114 1.567589 0.000000 3.990768 4.881683 3.436019 3.031968 4.933838 6.506207 2.811132 3.381329 2.546246 2.855304 3.350064 1.519529 4.116341 3.971601 4.043281 3.747437 6.171850 6.758155 3.590649 3.225366 4.491572 2.751078 3.070007 3.410210 0.000000 4.830853 5.682804 4.188847 3.502695 5.540363 6.102957 1.846331 2.433556 2.848926 2.835601 2.411464 1.961619 4.700181 4.688777 4.123276 3.651683 5.666265 6.261272 3.180341 2.589745 4.028908 3.149569 3.320376 3.665070 0.979975 0.000000 3.392146 4.200471 2.678836 3.099733 4.749169 6.811609 3.171254 3.918730 2.896121 3.128950 3.497946 1.973136 3.853576 3.579067 3.487343 3.391897 6.424860 6.892509 3.712863 3.435789 4.682005 1.780830 2.222608 2.438908 0.984022 1.552407 0.000000 3.470080 3.831676 3.141355 2.371077 2.723973 5.406892 5.002274 5.837176 3.009818 2.816614 5.346252 3.293543 1.944129 2.348697 0.973657 1.535289 5.198024 5.282963 3.111587 3.749684 3.777934 2.952722 2.112915 3.648256 4.069548 4.332740 3.583794 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7809,-.4262,-.2312;-4.4531,-.8235,.3364;-3.2776,.1834,.3519;-.5715,-1.0852,-1.2711;-1.8273,-2.8587,-1.1037;4.3703,-2.1574,-.5549;1.8711,2.5614,.0097;2.5155,2.9884,-.5704;.1247,-.4182,-1.5948;.9042,-.448,-.9348;1.8794,3.0787,.826;-.2657,.5307,-1.4488;-1.6417,-2.0423,-.6229;-2.4983,-1.5528,-.5372;-.3383,-1.009,1.7217;.5087,-.7446,1.3117;4.3538,-1.4674,.1214;4.5083,-1.935,.9528;1.9212,-.2147,.2278;2.0664,.7543,.2145;2.8016,-.6528,.1779;-2.0076,1.1056,1.2233;-1.3915,.3936,1.5235;-2.2069,1.6455,1.998;-.6648,1.9357,-1.0297;.1892,2.2859,-.7004;-1.1897,1.7629,-.2155;-.7609,-1.565,1.0432; 0.9733657 0.4898057 0.4075263 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= 312 RedAO= T EigKep= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767807667689 -688.767807668 1 6.863451168123e+02 -2.832943353889e+03 8.484278649763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. 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= 48828 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D+01 1.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.45D+00 1.66D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.28D-02 1.10D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.37D-05 6.01D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.03D-08 2.60D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.03D-11 5.47D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.17D-14 3.37D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.02D-17 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 474 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.076 -0.216 97.807 0.309 1.826 89.648 92.311 0.476 91.153 -0.190 2.674 85.240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4717.800S Tue Aug 1 12:57:02 2023 -19.17763 -19.14879 -19.14203 -19.14067 -19.13411 -19.13227 -19.12991 -19.12871 -19.12188 -1.08311 -1.03801 -1.03243 -1.03149 -1.02614 -1.01854 -1.01283 -1.00973 -1.00242 -0.58030 -0.56569 -0.55425 -0.54956 -0.54778 -0.54493 -0.54273 -0.53573 -0.53250 -0.52698 -0.45931 -0.43988 -0.42744 -0.41967 -0.40899 -0.40326 -0.39911 -0.39237 -0.37783 -0.34467 -0.34286 -0.33750 -0.33582 -0.33396 -0.33217 -0.32692 -0.32373 0.00157 0.02574 0.03456 0.05349 0.06585 0.07370 0.09000 0.09919 0.10348 0.10768 0.11699 0.12546 0.12751 0.13282 0.14616 0.14884 0.15166 0.15917 0.16072 0.16818 0.17398 0.17925 0.19000 0.19929 0.20270 0.20408 0.20953 0.21271 0.22392 0.22810 0.23523 0.24299 0.24997 0.25065 0.25727 0.26213 0.26631 0.27000 0.27226 0.27892 0.28473 0.29098 0.29615 0.30616 0.31281 0.32155 0.34226 0.35053 0.37183 0.42006 0.42334 0.44643 0.46140 0.46612 0.48252 0.49537 0.50473 0.50939 0.51411 0.52200 0.52711 0.53745 0.55466 0.56589 0.57385 0.58086 0.59118 0.61114 0.62493 0.63901 0.65873 0.66277 0.69154 0.69372 0.89050 0.91252 0.92416 0.94134 0.94763 0.96209 0.96998 0.97401 0.98346 1.00275 1.00670 1.02209 1.02490 1.03816 1.04554 1.05697 1.06215 1.07094 1.07633 1.08151 1.08470 1.09198 1.09781 1.10587 1.11878 1.12405 1.13614 1.20767 1.22392 1.23278 1.25344 1.25704 1.26120 1.26987 1.28547 1.28824 1.30179 1.32632 1.33251 1.34475 1.36429 1.36800 1.39036 1.39230 1.41665 1.42392 1.45368 1.47148 1.49065 1.51951 1.52675 1.55251 1.56072 1.56563 1.57028 1.58175 1.59782 1.60445 1.61312 1.61715 1.65180 1.66593 1.68526 1.69538 1.72179 1.73237 1.74063 1.74884 1.79467 1.81648 1.83750 1.86611 1.89639 1.96610 1.97260 2.01877 2.04108 2.05349 2.08272 2.10045 2.12960 2.16662 2.21133 2.21562 2.25192 2.27771 2.30219 2.33894 2.35120 2.37565 2.39303 2.44805 2.46705 2.53816 2.55156 2.55948 2.56509 2.57029 2.58552 2.61819 2.67717 2.69777 2.71043 2.72508 2.73422 2.76904 2.78464 2.79937 2.80992 2.83716 2.88575 2.92479 3.07393 3.07688 3.08717 3.09828 3.10349 3.10756 3.11380 3.12036 3.13515 3.14119 3.14945 3.15962 3.17293 3.17733 3.18700 3.21688 3.26688 3.28350 3.29081 3.30390 3.31017 3.31835 3.32724 3.33937 3.35757 3.36368 3.48270 3.65847 3.66682 3.68108 3.69605 3.71044 3.72275 3.74747 3.76450 3.86331 3.86520 3.88318 3.89230 3.90272 3.92787 3.93452 3.93900 3.94718 3.95431 4.96955 4.97379 4.98925 4.99857 5.00260 5.01263 5.04196 5.05191 5.17092 5.36952 5.37511 5.38951 5.40285 5.41577 5.43237 5.46828 5.50653 5.58751 5.60166 5.63299 5.65285 5.66637 5.67849 5.70201 5.71249 5.73256 5.74015 49.85676 49.86246 49.86917 49.87475 49.91104 49.92045 49.93662 49.94003 49.98493 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.731147 0.325237 0.404109 0.483435 0.372708 0.324320 -0.644359 0.331186 -0.583321 0.463324 0.327080 0.453440 -0.773264 0.432392 -0.666863 0.377933 -0.643989 0.325263 -0.888853 0.413589 0.517776 -0.719268 0.369409 0.350555 -0.741217 0.403123 0.393099 0.324303 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.001801 0.013906 0.816878 0.031836 0.035373 0.005593 0.042512 0.000696 0.055006 1.00000 1.82770616e+00 -2.47308330e-01 7.45167139e-01 1.00076027e+02 -2.15539140e-01 9.78065015e+01 3.08817161e-01 1.82565132e+00 8.96478869e+01 -17.3956 -5.2487 -0.0012 -0.0009 0.0000 6.1624 24.5840 29.8373 39.8036 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7419 29.8343 39.7814 54.9308 63.6544 78.2862 84.3806 95.3950 113.5458 133.6860 138.4195 161.6633 175.8754 198.4364 201.0737 210.6388 221.1367 224.6564 236.0125 247.6515 261.5455 279.0606 282.0749 284.7573 289.8527 291.6726 299.1445 313.4429 323.1763 348.0447 395.2217 431.0000 487.2132 496.1430 555.6061 581.6229 639.9845 657.8258 688.8701 713.3168 733.1181 767.1600 796.3146 804.5412 852.5129 868.5856 973.7911 990.8526 1372.7307 1581.9248 1592.3508 1594.1873 1608.8641 1614.8799 1627.1836 1650.5370 1655.6517 1724.4000 1774.7256 2431.6110 2700.5101 2863.1994 3284.8305 3316.0142 3391.6292 3425.6944 3470.1995 3502.8089 3526.2272 3562.7480 3653.2710 3775.7860 3776.2719 3826.7655 3828.2880 3833.1732 3852.9130 3855.2676 5.1632 4.5257 5.3918 5.3294 4.5806 5.9142 6.8780 5.8471 5.8531 1.1601 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106.9110 105.9875 -16.9760 61.4533 -112.5978 -317.0380 -167.3878 3.2878 3.1682 -13.3148 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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) 0 1-A -688.7678077 5.736E-9 1.251E-5 0.2319491 0.2550413 -688.5127663 -688.5118221 -688.5876896 10.5354546,-20.2204145,9.6849599,-9.7371922,-1.2724057,4.5025365 C01 [X(H19O9)] -0.769957 -0.76547 1.6667835 -1.0537395 0.062044 0.0263878 0.0363505 -0.7016571 0.178659 0.0072577 0.1679883 -1.0956548 0.3843462 -0.0479595 -0.0367994 -0.0064777 0.3387726 -0.0721971 0.0032335 -0.0622875 0.3851896 0.8850645 0.0370561 -0.219111 0.0244243 0.3770892 -0.0740843 -0.2257353 -0.0736751 0.4719506 0.8155125 -0.4040788 -0.3842397 -0.4120583 0.78594 0.3960523 -0.3753216 0.3897662 0.7052987 0.3381106 -0.0025901 0.0158006 -0.0259587 0.4296497 0.003132 0.0756432 -0.001343 0.3656963 0.3420995 0.0100195 -0.0422421 0.0456448 0.3879587 0.0460316 -0.0472292 0.0207767 0.4131017 -0.8130438 0.0497196 0.0190954 0.0474419 -0.8340318 0.1274188 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-0.000017152 -0.000024698 -0.000034443 -0.000001115 -0.000004945 -0.000011287 0.000011381 0.000004899 0.000004675 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-.0132,-3.4225;1.887,-.7034,-4.0543;.7039,-.1714,-3.2098;1.6881,.4887,-.0221;3.412,-.6143,-.7714;.5971,-.7123,4.8205;-2.6505,1.3952,1.1;-2.8961,2.1122,1.6997;1.1029,1.1215,.5179;.5378,.5495,1.1484;-3.4857,.9929,.8267;.3974,1.5177,-.1297;2.4556,-.5729,-.8969;2.295,-.3751,-1.8538;.0092,-1.9793,-.3487;-.2593,-1.4943,.4563;-.2952,-.903,4.5026;-.4016,-1.8554,4.6266;-.5715,-.3014,1.8456;-1.3814,.2377,1.7285;-.4778,-.5012,2.8052;-.8835,-.4033,-2.4043;-.6685,-1.0451,-1.6843;-1.6491,-.7577,-2.873;-.809,1.9337,-.9546;-1.5294,1.8457,-.2961;-.9245,1.1587,-1.5499;.9359,-1.7123,-.4823; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-.0132,-3.4225;1.887,-.7034,-4.0543;.7039,-.1714,-3.2098;1.6881,.4887,-.0221;3.412,-.6143,-.7714;.5971,-.7123,4.8205;-2.6505,1.3952,1.1;-2.8961,2.1122,1.6997;1.1029,1.1215,.5179;.5378,.5495,1.1484;-3.4857,.9929,.8267;.3974,1.5177,-.1297;2.4556,-.5729,-.8969;2.295,-.3751,-1.8538;.0092,-1.9793,-.3487;-.2593,-1.4943,.4563;-.2952,-.903,4.5026;-.4016,-1.8554,4.6266;-.5715,-.3014,1.8456;-1.3814,.2377,1.7285;-.4778,-.5012,2.8052;-.8835,-.4033,-2.4043;-.6685,-1.0451,-1.6843;-1.6491,-.7577,-2.873;-.809,1.9337,-.9546;-1.5294,1.8457,-.2961;-.9245,1.1587,-1.5499;.9359,-1.7123,-.4823; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF111 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 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 609.4171686859 28 28 28 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) -0.0262811509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965356 0.000000 0.982294 1.547866 0.000000 3.437451 4.209459 3.400907 0.000000 3.239605 3.620909 3.670977 2.179486 0.000000 8.339311 8.968078 8.049296 5.107206 6.261216 0.000000 6.397543 7.180508 5.681620 4.572086 6.655398 5.369484 0.000000 7.170724 7.994663 6.502208 5.158970 7.302924 5.469924 0.966500 0.000000 4.136845 4.985035 3.965753 1.017089 3.163461 4.704382 3.808139 4.286057 0.000000 4.737742 5.518909 4.420612 1.642201 3.647057 3.883292 3.298963 3.812876 1.021820 0.000000 6.740996 7.454381 5.933152 5.267093 7.260523 5.960474 0.966418 1.537034 4.600769 4.060626 0.000000 3.841196 4.749232 3.526266 1.654150 3.747703 5.432977 3.288885 3.814084 1.036377 1.609568 4.033407 0.000000 2.709503 3.210872 2.929116 1.575282 0.965438 6.013509 5.825267 6.526368 2.588963 3.020104 6.381376 3.032447 0.000000 1.734365 2.261963 2.100465 2.114160 1.573702 6.895159 6.026329 6.764731 3.047290 3.599411 6.517118 3.186871 0.990282 0.000000 4.000647 4.345721 3.455053 3.002760 3.690665 5.354649 4.534320 5.420096 3.400396 2.985921 4.736021 3.525327 2.874653 3.172353 0.000000 4.569780 5.057399 4.014754 2.820163 3.969907 4.515728 3.805367 4.637357 2.949885 2.300281 4.090511 3.137898 3.170331 3.621270 0.977462 0.000000 8.208617 8.833010 7.811226 5.132533 6.453036 0.966296 4.733599 4.869517 4.683055 3.748867 5.223523 5.272305 6.068802 6.884150 4.978590 4.089444 0.000000 8.508171 9.051080 8.091210 5.609928 6.724693 1.530202 5.297269 5.525489 5.292106 4.331653 5.662439 5.885385 6.349553 7.173423 4.993779 4.188345 0.966266 0.000000 5.724451 6.404232 5.215439 3.036092 4.776462 3.222568 2.785058 3.354160 2.567259 1.562194 3.347473 2.854677 4.093683 4.680538 2.822716 1.857575 2.738257 3.190286 0.000000 5.981928 6.708858 5.376157 3.542485 5.472863 3.791827 1.829048 2.410159 2.901468 2.029082 2.410667 2.873198 4.719393 5.169549 3.341223 2.424291 3.190095 3.706767 0.979940 0.000000 6.599119 7.258477 6.138875 3.696511 5.285371 2.293833 3.350327 3.728278 3.219209 2.209103 3.897921 3.668115 4.723915 5.423126 3.516988 2.559549 1.753850 2.270943 0.984663 1.588007 0.000000 2.757964 3.238563 1.795148 3.617156 4.600287 7.381510 4.317029 5.217392 3.848449 3.943357 4.377250 3.241138 3.667608 3.225975 2.739809 3.124573 6.949930 7.195483 4.262570 4.211758 5.226215 0.000000 3.075821 3.502067 2.230319 3.266320 4.203524 6.635138 4.199400 5.136307 3.561152 3.467269 4.288906 3.181311 3.256288 3.043047 1.765176 2.225102 6.199733 6.368265 3.608637 3.714901 4.526291 0.988259 0.000000 3.426206 3.728603 2.448254 4.562705 5.482013 8.014912 4.628428 5.540867 4.754350 4.760630 4.486186 4.109957 4.559446 4.091620 3.258008 3.682161 7.500272 7.681528 4.861568 4.715552 5.803449 0.965114 1.567589 0.000000 3.990768 4.881683 3.436019 3.031968 4.933838 6.506207 2.811132 3.381329 2.546246 2.855304 3.350064 1.519529 4.116341 3.971601 4.043281 3.747437 6.171850 6.758155 3.590649 3.225366 4.491572 2.751078 3.070007 3.410210 0.000000 4.830853 5.682804 4.188847 3.502695 5.540363 6.102957 1.846331 2.433556 2.848926 2.835601 2.411464 1.961619 4.700181 4.688777 4.123276 3.651683 5.666265 6.261272 3.180341 2.589745 4.028908 3.149569 3.320376 3.665070 0.979975 0.000000 3.392146 4.200471 2.678836 3.099733 4.749169 6.811609 3.171254 3.918730 2.896121 3.128950 3.497946 1.973136 3.853576 3.579067 3.487343 3.391897 6.424860 6.892509 3.712863 3.435789 4.682005 1.780830 2.222608 2.438908 0.984022 1.552407 0.000000 3.470080 3.831676 3.141355 2.371077 2.723973 5.406892 5.002274 5.837176 3.009818 2.816614 5.346252 3.293543 1.944129 2.348697 0.973657 1.535289 5.198024 5.282963 3.111587 3.749684 3.777934 2.952722 2.112915 3.648256 4.069548 4.332740 3.583794 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7809,-.4262,-.2312;-4.4531,-.8235,.3364;-3.2776,.1834,.3519;-.5715,-1.0852,-1.2711;-1.8273,-2.8587,-1.1037;4.3703,-2.1574,-.5549;1.8711,2.5614,.0097;2.5155,2.9884,-.5704;.1247,-.4182,-1.5948;.9042,-.448,-.9348;1.8794,3.0787,.826;-.2657,.5307,-1.4488;-1.6417,-2.0423,-.6229;-2.4983,-1.5528,-.5372;-.3383,-1.009,1.7217;.5087,-.7446,1.3117;4.3538,-1.4674,.1214;4.5083,-1.935,.9528;1.9212,-.2147,.2278;2.0664,.7543,.2145;2.8016,-.6528,.1779;-2.0076,1.1056,1.2233;-1.3915,.3936,1.5235;-2.2069,1.6455,1.998;-.6648,1.9357,-1.0297;.1892,2.2859,-.7004;-1.1897,1.7629,-.2155;-.7609,-1.565,1.0432; 0.9733657 0.4898057 0.4075263 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= 312 RedAO= T EigKep= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767807667671 -688.767807668 1 6.863451457192e+02 -2.832943362240e+03 8.484278444208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT86.900S Tue Aug 1 12:57:13 2023 -19.17763 -19.14880 -19.14203 -19.14067 -19.13411 -19.13227 -19.12991 -19.12871 -19.12188 -1.08311 -1.03801 -1.03243 -1.03149 -1.02615 -1.01854 -1.01283 -1.00973 -1.00242 -0.58029 -0.56569 -0.55425 -0.54956 -0.54778 -0.54493 -0.54273 -0.53573 -0.53250 -0.52698 -0.45931 -0.43988 -0.42744 -0.41968 -0.40899 -0.40326 -0.39911 -0.39237 -0.37783 -0.34467 -0.34286 -0.33750 -0.33582 -0.33396 -0.33217 -0.32692 -0.32373 0.00157 0.02574 0.03456 0.05349 0.06585 0.07370 0.09000 0.09919 0.10348 0.10768 0.11699 0.12546 0.12751 0.13282 0.14616 0.14884 0.15166 0.15917 0.16072 0.16818 0.17398 0.17925 0.19000 0.19929 0.20270 0.20408 0.20953 0.21271 0.22392 0.22810 0.23523 0.24299 0.24997 0.25065 0.25727 0.26213 0.26631 0.27000 0.27226 0.27892 0.28473 0.29098 0.29615 0.30616 0.31281 0.32155 0.34226 0.35053 0.37183 0.42006 0.42334 0.44643 0.46140 0.46612 0.48252 0.49537 0.50473 0.50939 0.51411 0.52200 0.52711 0.53745 0.55466 0.56589 0.57385 0.58086 0.59118 0.61114 0.62493 0.63901 0.65873 0.66277 0.69154 0.69372 0.89050 0.91252 0.92416 0.94134 0.94763 0.96209 0.96998 0.97401 0.98346 1.00275 1.00670 1.02209 1.02490 1.03816 1.04554 1.05697 1.06215 1.07094 1.07633 1.08151 1.08470 1.09198 1.09781 1.10587 1.11878 1.12405 1.13614 1.20767 1.22392 1.23278 1.25344 1.25704 1.26120 1.26987 1.28547 1.28824 1.30179 1.32632 1.33251 1.34475 1.36429 1.36800 1.39036 1.39230 1.41665 1.42392 1.45368 1.47148 1.49065 1.51951 1.52675 1.55251 1.56072 1.56563 1.57028 1.58175 1.59782 1.60445 1.61312 1.61715 1.65180 1.66593 1.68526 1.69538 1.72179 1.73237 1.74063 1.74884 1.79467 1.81648 1.83750 1.86611 1.89639 1.96610 1.97260 2.01877 2.04108 2.05349 2.08272 2.10045 2.12960 2.16662 2.21133 2.21562 2.25192 2.27771 2.30219 2.33894 2.35120 2.37565 2.39303 2.44805 2.46705 2.53816 2.55156 2.55948 2.56508 2.57029 2.58552 2.61819 2.67717 2.69777 2.71043 2.72508 2.73422 2.76904 2.78464 2.79937 2.80992 2.83716 2.88575 2.92479 3.07393 3.07688 3.08717 3.09828 3.10349 3.10756 3.11380 3.12036 3.13515 3.14119 3.14945 3.15962 3.17293 3.17733 3.18700 3.21688 3.26688 3.28350 3.29081 3.30390 3.31017 3.31835 3.32724 3.33937 3.35757 3.36368 3.48270 3.65847 3.66682 3.68108 3.69605 3.71043 3.72275 3.74747 3.76450 3.86331 3.86520 3.88318 3.89230 3.90272 3.92787 3.93452 3.93900 3.94718 3.95431 4.96955 4.97379 4.98925 4.99857 5.00260 5.01263 5.04196 5.05191 5.17092 5.36952 5.37511 5.38951 5.40285 5.41577 5.43237 5.46827 5.50653 5.58750 5.60166 5.63299 5.65285 5.66637 5.67849 5.70201 5.71250 5.73256 5.74015 49.85676 49.86246 49.86917 49.87475 49.91104 49.92045 49.93662 49.94003 49.98493 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.731147 0.325237 0.404109 0.483435 0.372708 0.324320 -0.644361 0.331186 -0.583320 0.463324 0.327080 0.453440 -0.773264 0.432392 -0.666864 0.377933 -0.643990 0.325263 -0.888852 0.413588 0.517776 -0.719270 0.369410 0.350556 -0.741217 0.403123 0.393099 0.324304 1.00000 4.6456 -0.6286 1.8940 5.0561 -20.4953 -23.9304 -59.3934 6.8820 -7.5092 14.0971 14.1110 10.6759 -24.7870 6.8820 -7.5092 14.0971 35.4741 4.6254 7.1235 65.1673 -61.0081 45.1216 6.9071 9.6420 3.0869 -22.7004 -1519.6714 -534.0362 -427.8229 -92.0580 -102.2695 106.9110 105.9875 -16.9761 61.4534 -112.5975 -317.0378 -167.3877 3.2878 3.1682 -13.3149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF111 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7678077 RMSD=7.718e-09 Dipole=-0.7699572,-0.7654713,1.6667848 Quadrupole=10.5354612,-20.2204131,9.684952,-9.7371941,-1.2724045,4.5025405 PG=C01 [X(H19O9)] 0 1.649785748 -0.0131974873 -3.4224698685 0 1.8870142657 -0.7034479862 -4.0542839372 0 0.7039147692 -0.1713818597 -3.2098496328 0 1.688055454 0.4887112221 -0.022073737 0 3.4120016172 -0.6143329604 -0.7713811521 0 0.5971016348 -0.7123182459 4.8205387879 0 -2.6505352264 1.3951607309 1.0999549558 0 -2.8961378714 2.1121699975 1.6997043421 0 1.1029038884 1.1215278909 0.5179369488 0 0.5378166015 0.5494545764 1.1484320617 0 -3.4856867127 0.9928675049 0.8267401612 0 0.3973841928 1.5176943559 -0.1296525265 0 2.4556488552 -0.5729203359 -0.8968612485 0 2.2950013678 -0.3750701805 -1.853786418 0 0.0091897022 -1.9793393992 -0.3487246571 0 -0.259346152 -1.4942502929 0.4562652756 0 -0.2952362151 -0.9030182508 4.502585656 0 -0.4015554832 -1.8553776391 4.6265891698 0 -0.5714912509 -0.3013607339 1.8455684409 0 -1.3814331543 0.2376811631 1.728475484 0 -0.4778014863 -0.5011866902 2.8051788128 0 -0.8835213666 -0.4032516654 -2.4043438708 0 -0.6685279186 -1.0450657722 -1.6842680949 0 -1.6491166034 -0.7576886907 -2.8730473379 0 -0.8090067395 1.933660944 -0.9546139206 0 -1.5294317823 1.8457469138 -0.296123889 0 -0.9244746258 1.1586622199 -1.549882015 0 0.9359479721 -1.7123279149 -0.4822575462 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-.0132,-3.4225;1.887,-.7034,-4.0543;.7039,-.1714,-3.2098;1.6881,.4887,-.0221;3.412,-.6143,-.7714;.5971,-.7123,4.8205;-2.6505,1.3952,1.1;-2.8961,2.1122,1.6997;1.1029,1.1215,.5179;.5378,.5495,1.1484;-3.4857,.9929,.8267;.3974,1.5177,-.1297;2.4556,-.5729,-.8969;2.295,-.3751,-1.8538;.0092,-1.9793,-.3487;-.2593,-1.4943,.4563;-.2952,-.903,4.5026;-.4016,-1.8554,4.6266;-.5715,-.3014,1.8456;-1.3814,.2377,1.7285;-.4778,-.5012,2.8052;-.8835,-.4033,-2.4043;-.6685,-1.0451,-1.6843;-1.6491,-.7577,-2.873;-.809,1.9337,-.9546;-1.5294,1.8457,-.2961;-.9245,1.1587,-1.5499;.9359,-1.7123,-.4823; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF111 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 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 609.4171686859 28 28 28 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) -0.0262811509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965356 0.000000 0.982294 1.547866 0.000000 3.437451 4.209459 3.400907 0.000000 3.239605 3.620909 3.670977 2.179486 0.000000 8.339311 8.968078 8.049296 5.107206 6.261216 0.000000 6.397543 7.180508 5.681620 4.572086 6.655398 5.369484 0.000000 7.170724 7.994663 6.502208 5.158970 7.302924 5.469924 0.966500 0.000000 4.136845 4.985035 3.965753 1.017089 3.163461 4.704382 3.808139 4.286057 0.000000 4.737742 5.518909 4.420612 1.642201 3.647057 3.883292 3.298963 3.812876 1.021820 0.000000 6.740996 7.454381 5.933152 5.267093 7.260523 5.960474 0.966418 1.537034 4.600769 4.060626 0.000000 3.841196 4.749232 3.526266 1.654150 3.747703 5.432977 3.288885 3.814084 1.036377 1.609568 4.033407 0.000000 2.709503 3.210872 2.929116 1.575282 0.965438 6.013509 5.825267 6.526368 2.588963 3.020104 6.381376 3.032447 0.000000 1.734365 2.261963 2.100465 2.114160 1.573702 6.895159 6.026329 6.764731 3.047290 3.599411 6.517118 3.186871 0.990282 0.000000 4.000647 4.345721 3.455053 3.002760 3.690665 5.354649 4.534320 5.420096 3.400396 2.985921 4.736021 3.525327 2.874653 3.172353 0.000000 4.569780 5.057399 4.014754 2.820163 3.969907 4.515728 3.805367 4.637357 2.949885 2.300281 4.090511 3.137898 3.170331 3.621270 0.977462 0.000000 8.208617 8.833010 7.811226 5.132533 6.453036 0.966296 4.733599 4.869517 4.683055 3.748867 5.223523 5.272305 6.068802 6.884150 4.978590 4.089444 0.000000 8.508171 9.051080 8.091210 5.609928 6.724693 1.530202 5.297269 5.525489 5.292106 4.331653 5.662439 5.885385 6.349553 7.173423 4.993779 4.188345 0.966266 0.000000 5.724451 6.404232 5.215439 3.036092 4.776462 3.222568 2.785058 3.354160 2.567259 1.562194 3.347473 2.854677 4.093683 4.680538 2.822716 1.857575 2.738257 3.190286 0.000000 5.981928 6.708858 5.376157 3.542485 5.472863 3.791827 1.829048 2.410159 2.901468 2.029082 2.410667 2.873198 4.719393 5.169549 3.341223 2.424291 3.190095 3.706767 0.979940 0.000000 6.599119 7.258477 6.138875 3.696511 5.285371 2.293833 3.350327 3.728278 3.219209 2.209103 3.897921 3.668115 4.723915 5.423126 3.516988 2.559549 1.753850 2.270943 0.984663 1.588007 0.000000 2.757964 3.238563 1.795148 3.617156 4.600287 7.381510 4.317029 5.217392 3.848449 3.943357 4.377250 3.241138 3.667608 3.225975 2.739809 3.124573 6.949930 7.195483 4.262570 4.211758 5.226215 0.000000 3.075821 3.502067 2.230319 3.266320 4.203524 6.635138 4.199400 5.136307 3.561152 3.467269 4.288906 3.181311 3.256288 3.043047 1.765176 2.225102 6.199733 6.368265 3.608637 3.714901 4.526291 0.988259 0.000000 3.426206 3.728603 2.448254 4.562705 5.482013 8.014912 4.628428 5.540867 4.754350 4.760630 4.486186 4.109957 4.559446 4.091620 3.258008 3.682161 7.500272 7.681528 4.861568 4.715552 5.803449 0.965114 1.567589 0.000000 3.990768 4.881683 3.436019 3.031968 4.933838 6.506207 2.811132 3.381329 2.546246 2.855304 3.350064 1.519529 4.116341 3.971601 4.043281 3.747437 6.171850 6.758155 3.590649 3.225366 4.491572 2.751078 3.070007 3.410210 0.000000 4.830853 5.682804 4.188847 3.502695 5.540363 6.102957 1.846331 2.433556 2.848926 2.835601 2.411464 1.961619 4.700181 4.688777 4.123276 3.651683 5.666265 6.261272 3.180341 2.589745 4.028908 3.149569 3.320376 3.665070 0.979975 0.000000 3.392146 4.200471 2.678836 3.099733 4.749169 6.811609 3.171254 3.918730 2.896121 3.128950 3.497946 1.973136 3.853576 3.579067 3.487343 3.391897 6.424860 6.892509 3.712863 3.435789 4.682005 1.780830 2.222608 2.438908 0.984022 1.552407 0.000000 3.470080 3.831676 3.141355 2.371077 2.723973 5.406892 5.002274 5.837176 3.009818 2.816614 5.346252 3.293543 1.944129 2.348697 0.973657 1.535289 5.198024 5.282963 3.111587 3.749684 3.777934 2.952722 2.112915 3.648256 4.069548 4.332740 3.583794 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7809,-.4262,-.2312;-4.4531,-.8235,.3364;-3.2776,.1834,.3519;-.5715,-1.0852,-1.2711;-1.8273,-2.8587,-1.1037;4.3703,-2.1574,-.5549;1.8711,2.5614,.0097;2.5155,2.9884,-.5704;.1247,-.4182,-1.5948;.9042,-.448,-.9348;1.8794,3.0787,.826;-.2657,.5307,-1.4488;-1.6417,-2.0423,-.6229;-2.4983,-1.5528,-.5372;-.3383,-1.009,1.7217;.5087,-.7446,1.3117;4.3538,-1.4674,.1214;4.5083,-1.935,.9528;1.9212,-.2147,.2278;2.0664,.7543,.2145;2.8016,-.6528,.1779;-2.0076,1.1056,1.2233;-1.3915,.3936,1.5235;-2.2069,1.6455,1.998;-.6648,1.9357,-1.0297;.1892,2.2859,-.7004;-1.1897,1.7629,-.2155;-.7609,-1.565,1.0432; 0.9733657 0.4898057 0.4075263 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= 312 RedAO= T EigKep= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767807667672 -688.767807668 1 6.863451457192e+02 -2.832943362240e+03 8.484278444208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1793.400S Tue Aug 1 13:01:29 2023 -19.17763 -19.14880 -19.14203 -19.14067 -19.13411 -19.13227 -19.12991 -19.12871 -19.12188 -1.08311 -1.03801 -1.03243 -1.03149 -1.02615 -1.01854 -1.01283 -1.00973 -1.00242 -0.58029 -0.56569 -0.55425 -0.54956 -0.54778 -0.54493 -0.54273 -0.53573 -0.53250 -0.52698 -0.45931 -0.43988 -0.42744 -0.41968 -0.40899 -0.40326 -0.39911 -0.39237 -0.37783 -0.34467 -0.34286 -0.33750 -0.33582 -0.33396 -0.33217 -0.32692 -0.32373 0.00157 0.02574 0.03456 0.05349 0.06585 0.07370 0.09000 0.09919 0.10348 0.10768 0.11699 0.12546 0.12751 0.13282 0.14616 0.14884 0.15166 0.15917 0.16072 0.16818 0.17398 0.17925 0.19000 0.19929 0.20270 0.20408 0.20953 0.21271 0.22392 0.22810 0.23523 0.24299 0.24997 0.25065 0.25727 0.26213 0.26631 0.27000 0.27226 0.27892 0.28473 0.29098 0.29615 0.30616 0.31281 0.32155 0.34226 0.35053 0.37183 0.42006 0.42334 0.44643 0.46140 0.46612 0.48252 0.49537 0.50473 0.50939 0.51411 0.52200 0.52711 0.53745 0.55466 0.56589 0.57385 0.58086 0.59118 0.61114 0.62493 0.63901 0.65873 0.66277 0.69154 0.69372 0.89050 0.91252 0.92416 0.94134 0.94763 0.96209 0.96998 0.97401 0.98346 1.00275 1.00670 1.02209 1.02490 1.03816 1.04554 1.05697 1.06215 1.07094 1.07633 1.08151 1.08470 1.09198 1.09781 1.10587 1.11878 1.12405 1.13614 1.20767 1.22392 1.23278 1.25344 1.25704 1.26120 1.26987 1.28547 1.28824 1.30179 1.32632 1.33251 1.34475 1.36429 1.36800 1.39036 1.39230 1.41665 1.42392 1.45368 1.47148 1.49065 1.51951 1.52675 1.55251 1.56072 1.56563 1.57028 1.58175 1.59782 1.60445 1.61312 1.61715 1.65180 1.66593 1.68526 1.69538 1.72179 1.73237 1.74063 1.74884 1.79467 1.81648 1.83750 1.86611 1.89639 1.96610 1.97260 2.01877 2.04108 2.05349 2.08272 2.10045 2.12960 2.16662 2.21133 2.21562 2.25192 2.27771 2.30219 2.33894 2.35120 2.37565 2.39303 2.44805 2.46705 2.53816 2.55156 2.55948 2.56508 2.57029 2.58552 2.61819 2.67717 2.69777 2.71043 2.72508 2.73422 2.76904 2.78464 2.79937 2.80992 2.83716 2.88575 2.92479 3.07393 3.07688 3.08717 3.09828 3.10349 3.10756 3.11380 3.12036 3.13515 3.14119 3.14945 3.15962 3.17293 3.17733 3.18700 3.21688 3.26688 3.28350 3.29081 3.30390 3.31017 3.31835 3.32724 3.33937 3.35757 3.36368 3.48270 3.65847 3.66682 3.68108 3.69605 3.71043 3.72275 3.74747 3.76450 3.86331 3.86520 3.88318 3.89230 3.90272 3.92787 3.93452 3.93900 3.94718 3.95431 4.96955 4.97379 4.98925 4.99857 5.00260 5.01263 5.04196 5.05191 5.17092 5.36952 5.37511 5.38951 5.40285 5.41577 5.43237 5.46827 5.50653 5.58750 5.60166 5.63299 5.65285 5.66637 5.67849 5.70201 5.71250 5.73256 5.74015 49.85676 49.86246 49.86917 49.87475 49.91104 49.92045 49.93662 49.94003 49.98493 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.731147 0.325237 0.404109 0.483435 0.372708 0.324320 -0.644361 0.331186 -0.583320 0.463324 0.327080 0.453440 -0.773264 0.432392 -0.666864 0.377933 -0.643990 0.325263 -0.888852 0.413588 0.517776 -0.719270 0.369410 0.350556 -0.741217 0.403123 0.393099 0.324304 1.00000 4.6456 -0.6286 1.8940 5.0561 -20.4953 -23.9304 -59.3934 6.8820 -7.5092 14.0971 14.1110 10.6759 -24.7870 6.8820 -7.5092 14.0971 35.4741 4.6254 7.1235 65.1673 -61.0081 45.1216 6.9071 9.6420 3.0869 -22.7004 -1519.6714 -534.0362 -427.8229 -92.0580 -102.2695 106.9110 105.9875 -16.9761 61.4534 -112.5975 -317.0378 -167.3877 3.2878 3.1682 -13.3149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF111 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7678077 RMSD=7.718e-09 Dipole=-0.7699572,-0.7654713,1.6667848 Quadrupole=10.5354612,-20.2204131,9.684952,-9.7371941,-1.2724045,4.5025405 PG=C01 [X(H19O9)] 0 1.649785748 -0.0131974873 -3.4224698685 0 1.8870142657 -0.7034479862 -4.0542839372 0 0.7039147692 -0.1713818597 -3.2098496328 0 1.688055454 0.4887112221 -0.022073737 0 3.4120016172 -0.6143329604 -0.7713811521 0 0.5971016348 -0.7123182459 4.8205387879 0 -2.6505352264 1.3951607309 1.0999549558 0 -2.8961378714 2.1121699975 1.6997043421 0 1.1029038884 1.1215278909 0.5179369488 0 0.5378166015 0.5494545764 1.1484320617 0 -3.4856867127 0.9928675049 0.8267401612 0 0.3973841928 1.5176943559 -0.1296525265 0 2.4556488552 -0.5729203359 -0.8968612485 0 2.2950013678 -0.3750701805 -1.853786418 0 0.0091897022 -1.9793393992 -0.3487246571 0 -0.259346152 -1.4942502929 0.4562652756 0 -0.2952362151 -0.9030182508 4.502585656 0 -0.4015554832 -1.8553776391 4.6265891698 0 -0.5714912509 -0.3013607339 1.8455684409 0 -1.3814331543 0.2376811631 1.728475484 0 -0.4778014863 -0.5011866902 2.8051788128 0 -0.8835213666 -0.4032516654 -2.4043438708 0 -0.6685279186 -1.0450657722 -1.6842680949 0 -1.6491166034 -0.7576886907 -2.8730473379 0 -0.8090067395 1.933660944 -0.9546139206 0 -1.5294317823 1.8457469138 -0.296123889 0 -0.9244746258 1.1586622199 -1.549882015 0 0.9359479721 -1.7123279149 -0.4822575462 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6498,-.0132,-3.4225;1.887,-.7034,-4.0543;.7039,-.1714,-3.2098;1.6881,.4887,-.0221;3.412,-.6143,-.7714;.5971,-.7123,4.8205;-2.6505,1.3952,1.1;-2.8961,2.1122,1.6997;1.1029,1.1215,.5179;.5378,.5495,1.1484;-3.4857,.9929,.8267;.3974,1.5177,-.1297;2.4556,-.5729,-.8969;2.295,-.3751,-1.8538;.0092,-1.9793,-.3487;-.2593,-1.4943,.4563;-.2952,-.903,4.5026;-.4016,-1.8554,4.6266;-.5715,-.3014,1.8456;-1.3814,.2377,1.7285;-.4778,-.5012,2.8052;-.8835,-.4033,-2.4043;-.6685,-1.0451,-1.6843;-1.6491,-.7577,-2.873;-.809,1.9337,-.9546;-1.5294,1.8457,-.2961;-.9245,1.1587,-1.5499;.9359,-1.7123,-.4823; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF111 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 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 609.4171686859 28 28 28 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) -0.0262811509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965356 0.000000 0.982294 1.547866 0.000000 3.437451 4.209459 3.400907 0.000000 3.239605 3.620909 3.670977 2.179486 0.000000 8.339311 8.968078 8.049296 5.107206 6.261216 0.000000 6.397543 7.180508 5.681620 4.572086 6.655398 5.369484 0.000000 7.170724 7.994663 6.502208 5.158970 7.302924 5.469924 0.966500 0.000000 4.136845 4.985035 3.965753 1.017089 3.163461 4.704382 3.808139 4.286057 0.000000 4.737742 5.518909 4.420612 1.642201 3.647057 3.883292 3.298963 3.812876 1.021820 0.000000 6.740996 7.454381 5.933152 5.267093 7.260523 5.960474 0.966418 1.537034 4.600769 4.060626 0.000000 3.841196 4.749232 3.526266 1.654150 3.747703 5.432977 3.288885 3.814084 1.036377 1.609568 4.033407 0.000000 2.709503 3.210872 2.929116 1.575282 0.965438 6.013509 5.825267 6.526368 2.588963 3.020104 6.381376 3.032447 0.000000 1.734365 2.261963 2.100465 2.114160 1.573702 6.895159 6.026329 6.764731 3.047290 3.599411 6.517118 3.186871 0.990282 0.000000 4.000647 4.345721 3.455053 3.002760 3.690665 5.354649 4.534320 5.420096 3.400396 2.985921 4.736021 3.525327 2.874653 3.172353 0.000000 4.569780 5.057399 4.014754 2.820163 3.969907 4.515728 3.805367 4.637357 2.949885 2.300281 4.090511 3.137898 3.170331 3.621270 0.977462 0.000000 8.208617 8.833010 7.811226 5.132533 6.453036 0.966296 4.733599 4.869517 4.683055 3.748867 5.223523 5.272305 6.068802 6.884150 4.978590 4.089444 0.000000 8.508171 9.051080 8.091210 5.609928 6.724693 1.530202 5.297269 5.525489 5.292106 4.331653 5.662439 5.885385 6.349553 7.173423 4.993779 4.188345 0.966266 0.000000 5.724451 6.404232 5.215439 3.036092 4.776462 3.222568 2.785058 3.354160 2.567259 1.562194 3.347473 2.854677 4.093683 4.680538 2.822716 1.857575 2.738257 3.190286 0.000000 5.981928 6.708858 5.376157 3.542485 5.472863 3.791827 1.829048 2.410159 2.901468 2.029082 2.410667 2.873198 4.719393 5.169549 3.341223 2.424291 3.190095 3.706767 0.979940 0.000000 6.599119 7.258477 6.138875 3.696511 5.285371 2.293833 3.350327 3.728278 3.219209 2.209103 3.897921 3.668115 4.723915 5.423126 3.516988 2.559549 1.753850 2.270943 0.984663 1.588007 0.000000 2.757964 3.238563 1.795148 3.617156 4.600287 7.381510 4.317029 5.217392 3.848449 3.943357 4.377250 3.241138 3.667608 3.225975 2.739809 3.124573 6.949930 7.195483 4.262570 4.211758 5.226215 0.000000 3.075821 3.502067 2.230319 3.266320 4.203524 6.635138 4.199400 5.136307 3.561152 3.467269 4.288906 3.181311 3.256288 3.043047 1.765176 2.225102 6.199733 6.368265 3.608637 3.714901 4.526291 0.988259 0.000000 3.426206 3.728603 2.448254 4.562705 5.482013 8.014912 4.628428 5.540867 4.754350 4.760630 4.486186 4.109957 4.559446 4.091620 3.258008 3.682161 7.500272 7.681528 4.861568 4.715552 5.803449 0.965114 1.567589 0.000000 3.990768 4.881683 3.436019 3.031968 4.933838 6.506207 2.811132 3.381329 2.546246 2.855304 3.350064 1.519529 4.116341 3.971601 4.043281 3.747437 6.171850 6.758155 3.590649 3.225366 4.491572 2.751078 3.070007 3.410210 0.000000 4.830853 5.682804 4.188847 3.502695 5.540363 6.102957 1.846331 2.433556 2.848926 2.835601 2.411464 1.961619 4.700181 4.688777 4.123276 3.651683 5.666265 6.261272 3.180341 2.589745 4.028908 3.149569 3.320376 3.665070 0.979975 0.000000 3.392146 4.200471 2.678836 3.099733 4.749169 6.811609 3.171254 3.918730 2.896121 3.128950 3.497946 1.973136 3.853576 3.579067 3.487343 3.391897 6.424860 6.892509 3.712863 3.435789 4.682005 1.780830 2.222608 2.438908 0.984022 1.552407 0.000000 3.470080 3.831676 3.141355 2.371077 2.723973 5.406892 5.002274 5.837176 3.009818 2.816614 5.346252 3.293543 1.944129 2.348697 0.973657 1.535289 5.198024 5.282963 3.111587 3.749684 3.777934 2.952722 2.112915 3.648256 4.069548 4.332740 3.583794 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7809,-.4262,-.2312;-4.4531,-.8235,.3364;-3.2776,.1834,.3519;-.5715,-1.0852,-1.2711;-1.8273,-2.8587,-1.1037;4.3703,-2.1574,-.5549;1.8711,2.5614,.0097;2.5155,2.9884,-.5704;.1247,-.4182,-1.5948;.9042,-.448,-.9348;1.8794,3.0787,.826;-.2657,.5307,-1.4488;-1.6417,-2.0423,-.6229;-2.4983,-1.5528,-.5372;-.3383,-1.009,1.7217;.5087,-.7446,1.3117;4.3538,-1.4674,.1214;4.5083,-1.935,.9528;1.9212,-.2147,.2278;2.0664,.7543,.2145;2.8016,-.6528,.1779;-2.0076,1.1056,1.2233;-1.3915,.3936,1.5235;-2.2069,1.6455,1.998;-.6648,1.9357,-1.0297;.1892,2.2859,-.7004;-1.1897,1.7629,-.2155;-.7609,-1.565,1.0432; 0.9733657 0.4898057 0.4075263 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= 522 RedAO= T EigKep= 9.07D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 569 569 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.775126791135 -688.791874536028 -0.016747744893 -688.791937763061 -0.000063227033 -688.791949322318 -0.000011559257 -688.791955386040 -0.000006063722 -688.791955439578 -0.000000053538 -688.791955468522 -0.000000028944 -688.791955468604 -0.000000000082 -688.791955468710 -0.000000000106 -688.791955469 9 6.862875995801e+02 -2.833065631085e+03 8.485835116040e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1421.300S Tue Aug 1 13:04:28 2023 -19.17726 -19.14854 -19.14175 -19.14035 -19.13377 -19.13214 -19.12989 -19.12859 -19.12190 -1.08215 -1.03725 -1.03156 -1.03056 -1.02529 -1.01771 -1.01183 -1.00885 -1.00148 -0.57927 -0.56479 -0.55324 -0.54866 -0.54699 -0.54398 -0.54161 -0.53479 -0.53147 -0.52604 -0.45931 -0.43994 -0.42747 -0.41983 -0.40914 -0.40350 -0.39917 -0.39245 -0.37803 -0.34501 -0.34321 -0.33788 -0.33611 -0.33412 -0.33242 -0.32720 -0.32407 0.00052 0.02448 0.03317 0.05152 0.06445 0.07225 0.08830 0.09750 0.10231 0.10634 0.11585 0.12380 0.12620 0.13188 0.14489 0.14765 0.15035 0.15694 0.15950 0.16639 0.17202 0.17638 0.18793 0.19656 0.20043 0.20124 0.20704 0.21012 0.22151 0.22400 0.22995 0.23832 0.24654 0.24713 0.25312 0.25880 0.26345 0.26622 0.26935 0.27606 0.28124 0.28848 0.29276 0.30061 0.30262 0.31318 0.33249 0.33443 0.36238 0.39088 0.41174 0.42638 0.44205 0.44931 0.46859 0.47601 0.48189 0.48746 0.49157 0.49479 0.49727 0.50507 0.51868 0.52688 0.52924 0.53839 0.55043 0.55760 0.56059 0.56857 0.58380 0.59456 0.60844 0.61615 0.62494 0.63957 0.65469 0.65754 0.66313 0.67675 0.68917 0.70207 0.70452 0.71313 0.73012 0.73772 0.74938 0.75959 0.76391 0.76986 0.77659 0.78964 0.79460 0.80867 0.81882 0.83431 0.83636 0.84480 0.85721 0.86358 0.87788 0.88478 0.89001 0.89857 0.90737 0.91020 0.91861 0.92871 0.93239 0.93543 0.95095 0.95394 0.96258 0.97449 0.98169 0.98395 0.99335 1.00066 1.00880 1.01330 1.01802 1.02687 1.03680 1.05024 1.06034 1.06328 1.07401 1.08046 1.08846 1.09406 1.10494 1.10994 1.11534 1.12330 1.14308 1.15334 1.15438 1.15798 1.16136 1.17320 1.18669 1.19086 1.19649 1.21118 1.22333 1.23171 1.24613 1.24972 1.25357 1.26404 1.27651 1.28753 1.30468 1.31265 1.32042 1.33605 1.34340 1.36597 1.36900 1.38825 1.39763 1.41237 1.43350 1.44227 1.44758 1.45772 1.46974 1.50133 1.50366 1.51187 1.52915 1.54216 1.55138 1.55521 1.56106 1.57166 1.58429 1.58882 1.60135 1.61315 1.62644 1.63400 1.66047 1.67467 1.70881 1.72590 1.74681 1.76536 1.77792 1.78718 1.81680 1.82358 1.86304 1.88926 1.89544 1.90782 1.96978 1.99610 2.02929 2.05536 2.08687 2.11351 2.12807 2.17665 2.19433 2.22446 2.23961 2.26600 2.28292 2.34744 2.35820 2.40649 2.67562 2.70167 2.71086 2.72092 2.73290 2.75180 2.75908 2.78220 2.79793 2.80539 2.83412 2.85005 2.87409 2.88422 2.91419 2.92599 2.98577 3.00560 3.05859 3.09991 3.11683 3.11706 3.12593 3.14302 3.16130 3.16988 3.19563 3.20810 3.24507 3.27340 3.27774 3.28589 3.30406 3.31048 3.32343 3.33116 3.33668 3.33890 3.35588 3.36551 3.37816 3.39241 3.40097 3.40296 3.42061 3.43306 3.45201 3.46375 3.46569 3.47064 3.47479 3.48824 3.49196 3.49713 3.51228 3.51979 3.54333 3.55570 3.56191 3.57721 3.59172 3.60035 3.61731 3.62793 3.65909 3.71907 3.78687 3.84059 3.86176 3.88569 3.91353 3.95154 3.96751 3.98082 3.98422 4.00565 4.01592 4.03383 4.04158 4.04996 4.05138 4.10649 4.14536 4.15163 4.16826 4.17534 4.18261 4.19074 4.19530 4.22105 4.24667 4.24959 4.28290 4.30133 4.32150 4.35289 4.35474 4.38782 4.39968 4.40717 4.41956 4.44496 4.55666 4.56712 4.63682 4.63865 4.65279 4.67702 4.69804 4.73767 4.75667 4.75852 4.77127 4.83236 4.84156 4.85215 4.87099 4.88394 4.88885 4.90113 4.91590 5.02476 5.03034 5.04100 5.07850 5.09692 5.11156 5.14358 5.15201 5.15941 5.16714 5.18702 5.19350 5.21321 5.21957 5.22551 5.23847 5.25931 5.27958 5.28677 5.28867 5.30137 5.31653 5.33053 5.34209 5.35404 5.35960 5.37488 5.38687 5.38733 5.39652 5.40068 5.41401 5.41763 5.41863 5.42872 5.43071 5.44045 5.45917 5.48362 5.48849 5.51357 5.54043 5.55048 5.55294 5.56443 5.57631 5.57812 5.58469 5.58902 5.59420 5.60286 5.61060 5.61412 5.63590 5.65740 5.65929 5.69163 5.71652 5.71920 5.72166 5.73879 5.74722 5.77183 5.78967 5.80520 5.83939 5.87205 5.88090 5.90873 5.93698 5.96406 6.74532 6.77187 6.92261 6.93955 6.95044 6.95767 6.96665 6.98180 6.98404 6.98848 7.00270 7.00394 7.02958 7.04236 7.05942 7.07782 7.10779 7.14070 7.17123 14.36157 14.36858 14.36997 14.37571 14.37879 14.38292 14.38726 14.39174 14.39915 14.39998 14.40690 14.40771 14.41367 14.42110 14.42828 14.43323 14.44010 14.44860 14.45039 14.46111 14.46897 14.47761 14.49209 14.49628 14.50664 14.52212 14.54539 14.63882 14.64899 14.67135 14.67590 14.68261 14.69284 14.69877 14.71423 14.86503 14.89050 15.04647 15.05078 15.05213 15.05794 15.06122 15.06485 15.06533 15.08954 49.96010 49.98029 50.00814 50.01454 50.03966 50.04142 50.05603 50.08047 50.09168 1-A. Mulliken charges: 1 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.786618 0.295551 0.468385 0.553329 0.321792 0.297429 -0.586750 0.289557 -0.742850 0.578168 0.293297 0.570555 -0.761104 0.477618 -0.740250 0.405522 -0.612836 0.300849 -0.945424 0.451010 0.523903 -0.730927 0.432546 0.311280 -0.888814 0.454631 0.441025 0.329124 1.00000 4.5690 -0.5496 1.7082 4.9087 -20.3091 -24.1957 -58.4765 6.8475 -7.1425 13.7293 14.0180 10.1314 -24.1494 6.8475 -7.1425 13.7293 35.6492 4.8157 6.8156 62.9914 -58.7987 42.8772 6.5810 9.4598 2.5471 -22.1794 -1511.7115 -537.7007 -420.8932 -86.0281 -97.1422 106.8499 104.1485 -16.3442 59.1505 -119.8820 -315.3054 -165.3421 3.3354 2.9222 -13.6871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES04 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF111 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7919555 RMSD=4.177e-09 Dipole=-0.7473572,-0.6871226,1.6428507 Quadrupole=10.2508366,-19.7560849,9.5052483,-9.3844556,-1.4704498,4.3670289 PG=C01 [X(H19O9)] 0 1.649785748 -0.0131974873 -3.4224698685 0 1.8870142657 -0.7034479862 -4.0542839372 0 0.7039147692 -0.1713818597 -3.2098496328 0 1.688055454 0.4887112221 -0.022073737 0 3.4120016172 -0.6143329604 -0.7713811521 0 0.5971016348 -0.7123182459 4.8205387879 0 -2.6505352264 1.3951607309 1.0999549558 0 -2.8961378714 2.1121699975 1.6997043421 0 1.1029038884 1.1215278909 0.5179369488 0 0.5378166015 0.5494545764 1.1484320617 0 -3.4856867127 0.9928675049 0.8267401612 0 0.3973841928 1.5176943559 -0.1296525265 0 2.4556488552 -0.5729203359 -0.8968612485 0 2.2950013678 -0.3750701805 -1.853786418 0 0.0091897022 -1.9793393992 -0.3487246571 0 -0.259346152 -1.4942502929 0.4562652756 0 -0.2952362151 -0.9030182508 4.502585656 0 -0.4015554832 -1.8553776391 4.6265891698 0 -0.5714912509 -0.3013607339 1.8455684409 0 -1.3814331543 0.2376811631 1.728475484 0 -0.4778014863 -0.5011866902 2.8051788128 0 -0.8835213666 -0.4032516654 -2.4043438708 0 -0.6685279186 -1.0450657722 -1.6842680949 0 -1.6491166034 -0.7576886907 -2.8730473379 0 -0.8090067395 1.933660944 -0.9546139206 0 -1.5294317823 1.8457469138 -0.296123889 0 -0.9244746258 1.1586622199 -1.549882015 0 0.9359479721 -1.7123279149 -0.4822575462