Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF177 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0998,2.9423,.7567;-.4972,2.2458,1.0967;-.2835,3.1834,-.0924;-.664,-.5791,-1.3686;-1.0445,-2.5265,-.5626;-1.9809,.6525,-.1727;1.6881,-.8772,.8049;2.4664,-1.4379,.7327;-1.6361,.9442,1.5098;-2.4043,1.1537,2.0501;1.9826,.0381,.5553;-1.3011,.0637,1.8261;-1.5889,-3.0148,.0778;-1.117,-3.8436,.2052;.0841,-1.2074,-1.4894;.6211,-1.1236,-.6759;-2.0808,.4327,-1.1244;-2.7855,-.2225,-1.1438;1.7733,.7425,-2.6746;1.1786,.0297,-2.3729;2.5823,.2851,-2.9235;-.6509,-1.4241,2.193;.2434,-1.267,1.8354;-1.0584,-2.0127,1.5264;2.3363,1.5538,-.0449;2.1713,1.3642,-.9897;1.5578,2.0763,.2455; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211516/Gau-17870.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211516/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF177 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 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 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 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 -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 2 4 4 5 5 6 6 7 7 7 7 9 9 11 12 13 13 15 15 17 19 19 19 22 22 25 25 2 3 27 9 15 17 13 15 9 17 8 11 16 23 10 12 25 22 14 24 16 20 18 20 21 26 23 24 26 27 0.9784 0.9623 1.7711 1.7782 0.9844 1.758 0.9721 1.9679 1.7421 0.9818 0.962 0.9934 1.8417 1.8168 0.9623 0.9938 1.6681 1.6646 0.9622 1.8397 0.9783 1.8732 0.9625 0.9761 0.9622 1.8395 0.9759 0.9782 0.9777 0.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 8 11 11 16 2 2 2 6 6 10 5 5 14 4 4 4 5 16 4 4 6 20 20 21 12 12 23 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 11 16 23 16 23 23 6 10 12 10 12 12 14 24 24 5 16 20 16 20 6 18 18 21 26 26 23 24 24 26 27 27 104.0014 104.7455 101.2913 106.1599 109.2948 124.116 95.3354 125.1643 88.0923 91.4311 118.8406 120.4352 114.8815 103.0486 106.46 104.1943 94.7964 102.9161 86.2255 105.0945 94.6135 88.8886 90.8544 100.4594 101.2726 104.266 104.1863 95.4781 102.4591 97.6614 102.994 103.2363 97.7997 102.0698 104.7847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 15 13 9 7 9 5 7 15 7 13 19 1 1 15 13 9 7 9 5 7 15 7 13 19 1 2 4 5 6 11 12 15 16 20 23 24 26 27 2 4 5 6 11 12 15 16 20 23 24 26 27 9 17 15 17 25 22 20 15 19 22 22 25 25 9 17 15 17 25 22 20 15 19 22 22 25 25 7 13 9 3 2 4 4 1 1 1 6 3 4 7 13 9 3 2 4 4 1 1 1 6 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7192 166.3254 179.6047 177.7641 173.9256 180.8391 178.0556 171.0829 173.7087 176.2836 181.8716 177.0934 187.071 181.5669 175.1277 173.3632 188.155 177.9499 179.9617 176.7896 174.94 167.2135 189.3842 170.6787 180.9412 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 D63 D64 D65 3 3 3 27 27 27 2 2 3 3 8 8 8 11 11 11 23 23 23 8 8 11 11 16 16 8 8 16 16 23 23 2 2 10 10 12 12 2 2 6 6 10 10 14 14 24 24 5 5 14 14 5 5 16 16 20 20 4 4 16 16 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 9 9 9 9 9 9 25 25 25 25 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 22 22 22 22 17 17 17 17 17 17 19 19 19 19 25 25 25 25 6 10 12 6 10 12 11 26 11 26 4 5 20 4 5 20 4 5 20 12 24 12 24 12 24 26 27 26 27 26 27 4 18 4 18 4 18 23 24 23 24 23 24 4 16 4 16 12 23 12 23 6 18 6 18 6 18 21 26 21 26 11 27 11 27 25.901 -92.4796 130.5635 -78.5011 163.1182 26.1614 -8.5861 92.264 -116.171 -15.3209 -177.3994 96.1781 -83.0205 -68.671 -155.0934 25.7079 56.5232 -29.8992 150.9021 176.9649 -79.5894 18.4347 121.8804 -73.6698 29.7759 85.3207 -168.4225 -25.1647 81.0921 -113.1026 -6.8458 82.5343 -173.8684 -154.0714 -50.4742 -38.8132 64.7841 -16.6807 -121.5712 80.411 -24.4796 -158.2605 96.849 -178.4638 -72.7304 -76.3643 29.3691 67.0864 -32.3291 172.0002 72.5848 76.5523 -30.0674 -10.4185 -117.0382 -103.421 149.9593 -176.736 80.6385 78.2735 -24.3521 24.9521 -78.1329 -80.1407 176.7743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 604.2767929005 27 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= 306 RedAO= T EigKep= 1.42D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00109 0.00196 0.00249 0.00284 0.00330 0.00384 0.00431 0.00494 0.00591 0.00613 0.00739 0.00871 0.00943 0.01137 0.01354 0.01486 0.01517 0.02123 0.02625 0.03008 0.03229 0.03512 0.03740 0.03963 0.04026 0.04112 0.04422 0.04523 0.04683 0.04831 0.05020 0.05268 0.05442 0.05490 0.05507 0.05654 0.05809 0.06009 0.06049 0.06119 0.06227 0.06483 0.06649 0.06728 0.06877 0.07353 0.07412 0.07443 0.07585 0.07876 0.08084 0.08308 0.09167 0.09937 0.10469 0.11006 0.42167 0.44373 0.45591 0.47134 0.48037 0.49102 0.49540 0.49815 0.50530 0.50775 0.51362 0.53422 0.54980 0.54993 0.55009 0.55030 0.55067 0.68921 -9.01331415e-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 A58 A59 A60 A61 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 D63 D64 D65 1.85484 1.82387 3.39436 3.37954 1.86189 3.36455 1.85163 3.53751 3.35951 1.85666 1.82325 1.87089 3.49069 3.42249 1.82327 1.87275 3.27707 3.25695 1.82392 3.50839 1.85194 3.52543 1.82415 1.85201 1.82395 3.49920 1.85023 1.85113 1.85133 1.85657 1.83174 1.89002 1.87375 1.85855 2.06549 2.14308 1.66679 2.17068 1.45645 1.49399 2.08809 2.05566 2.11905 1.81768 1.86325 1.83467 1.62447 1.93975 1.59545 1.84262 1.61330 1.61344 1.59857 1.76991 1.88156 1.83309 1.83336 1.68780 1.90886 1.73852 1.82608 1.80996 1.70537 1.78115 1.84229 3.10804 3.13290 2.87906 3.08347 3.05973 3.01475 3.20875 3.08656 2.90920 3.09553 3.03228 3.19861 3.14671 3.17252 3.18887 3.07334 2.97504 3.31468 3.08535 3.23348 3.09211 3.09849 2.96895 3.29239 2.96983 3.21511 0.73242 -1.42673 2.53548 -1.25229 2.87175 0.55077 -0.33733 1.43370 -2.31261 -0.54158 -3.06050 1.60439 -1.44924 -1.11690 -2.73519 0.49437 1.05030 -0.56799 2.66157 2.91687 -1.51541 0.25806 2.10896 -1.31181 0.53909 1.64305 -2.77553 -0.45423 1.41038 -1.87935 -0.01474 1.57259 -2.76628 -2.57950 -0.63519 -0.47208 1.47224 -0.26619 -2.11741 1.30205 -0.54917 -2.71214 1.71982 3.03748 -1.40247 -1.32104 0.52219 1.26866 -0.50593 3.12078 1.34619 1.18704 -0.73426 -0.43373 -2.35502 -2.04835 2.31354 -3.00685 1.35292 1.43354 -0.48988 0.43877 -1.35977 -1.43355 3.05110 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -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 0.00000 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 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00033 0.00010 0.00002 0.00009 0.00000 0.00030 0.00023 0.00000 0.00000 0.00003 0.00020 -0.00007 0.00002 0.00004 -0.00008 -0.00015 0.00002 0.00017 -0.00001 -0.00015 0.00001 0.00003 0.00002 0.00013 0.00003 0.00000 0.00003 0.00001 0.00002 -0.00023 0.00007 0.00015 0.00067 -0.00024 0.00003 -0.00040 0.00019 0.00027 -0.00011 0.00035 -0.00020 -0.00030 -0.00002 0.00001 0.00003 -0.00026 -0.00010 0.00002 0.00010 -0.00016 -0.00004 -0.00010 -0.00020 0.00011 0.00002 -0.00011 -0.00034 0.00010 0.00013 0.00000 -0.00004 0.00025 -0.00007 -0.00003 0.00006 0.00001 -0.00048 0.00007 -0.00005 0.00000 -0.00016 0.00012 0.00025 0.00003 0.00001 -0.00005 -0.00003 0.00019 -0.00007 0.00011 0.00009 -0.00033 -0.00020 0.00012 -0.00004 -0.00022 -0.00007 0.00015 -0.00004 -0.00008 0.00000 -0.00027 -0.00008 0.00001 -0.00026 0.00017 0.00019 0.00024 0.00026 -0.00045 -0.00030 -0.00035 -0.00005 0.00011 0.00005 -0.00045 -0.00029 -0.00035 -0.00083 -0.00068 0.00021 0.00036 0.00004 0.00018 0.00083 0.00079 0.00007 0.00002 -0.00020 -0.00024 -0.00003 -0.00016 -0.00014 -0.00026 -0.00041 -0.00054 0.00016 0.00012 0.00038 0.00034 0.00004 -0.00000 0.00055 0.00058 0.00026 0.00029 -0.00005 -0.00019 -0.00004 -0.00018 -0.00018 -0.00022 -0.00000 -0.00003 0.00001 -0.00002 -0.00049 -0.00009 -0.00051 -0.00011 0.00006 -0.00021 0.00013 -0.00014 -0.00001 -0.00001 0.00005 0.00002 0.00000 0.00000 0.00001 -0.00016 0.00013 -0.00002 -0.00001 -0.00001 0.00032 0.00000 -0.00000 -0.00001 -0.00010 -0.00005 -0.00001 0.00009 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00012 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00023 0.00007 0.00006 0.00000 -0.00008 -0.00008 0.00001 0.00005 0.00012 0.00007 -0.00016 -0.00013 0.00000 -0.00003 -0.00006 -0.00003 0.00002 0.00000 0.00002 -0.00012 0.00005 -0.00012 0.00009 -0.00001 -0.00001 -0.00021 0.00008 0.00006 0.00017 -0.00000 0.00018 0.00006 0.00002 -0.00018 0.00028 -0.00003 0.00019 0.00008 0.00022 0.00004 -0.00014 0.00017 -0.00012 -0.00011 0.00001 0.00010 -0.00007 0.00021 0.00024 0.00001 0.00012 -0.00000 -0.00006 0.00009 0.00001 -0.00009 0.00002 0.00010 0.00003 0.00043 0.00053 0.00031 0.00019 0.00029 0.00007 -0.00038 -0.00014 -0.00050 -0.00026 -0.00016 -0.00014 -0.00012 -0.00010 -0.00008 -0.00006 -0.00017 -0.00015 -0.00013 -0.00008 0.00009 -0.00010 0.00007 -0.00001 0.00015 0.00013 0.00019 0.00011 0.00018 0.00018 0.00024 0.00015 0.00016 0.00033 0.00035 0.00005 0.00006 0.00003 -0.00004 0.00010 0.00003 -0.00017 -0.00024 0.00023 0.00023 0.00021 0.00021 -0.00007 -0.00015 -0.00013 -0.00021 0.00009 0.00007 0.00015 0.00013 0.00015 0.00012 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00014 0.00007 -0.00007 -0.00001 0.00001 0.00038 0.00012 0.00002 0.00010 0.00001 0.00015 0.00036 -0.00002 -0.00001 0.00002 0.00052 -0.00006 0.00001 0.00003 -0.00018 -0.00020 0.00001 0.00026 -0.00004 -0.00018 -0.00000 0.00003 0.00001 0.00001 0.00003 -0.00001 0.00003 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0.00010 -0.00047 -0.00011 -0.00049 -0.00013 0.00006 -0.00034 0.00020 -0.00020 1.85483 1.82387 3.39474 3.37966 1.86191 3.36465 1.85163 3.53766 3.35987 1.85665 1.82324 1.87091 3.49121 3.42243 1.82328 1.87278 3.27690 3.25675 1.82394 3.50865 1.85190 3.52525 1.82415 1.85204 1.82396 3.49920 1.85026 1.85112 1.85136 1.85656 1.83177 1.88971 1.87405 1.85876 2.06621 2.14285 1.66674 2.17020 1.45665 1.49431 2.08810 2.05609 2.11869 1.81725 1.86324 1.83466 1.62444 1.93946 1.59537 1.84265 1.61343 1.61317 1.59858 1.76969 1.88145 1.83320 1.83336 1.68747 1.90860 1.73867 1.82638 1.80996 1.70550 1.78145 1.84224 3.10782 3.13325 2.87904 3.08318 3.05988 3.01492 3.20879 3.08627 2.90949 3.09566 3.03220 3.19863 3.14676 3.17242 3.18927 3.07351 2.97516 3.31489 3.08502 3.23322 3.09231 3.09846 2.96864 3.29234 2.97008 3.21510 0.73276 -1.42619 2.53552 -1.25218 2.87205 0.55058 -0.33754 1.43374 -2.31286 -0.54158 -3.06112 1.60396 -1.44970 -1.11705 -2.73517 0.49436 1.04968 -0.56844 2.66109 2.91596 -1.51601 0.25817 2.10939 -1.31178 0.53943 1.64402 -2.77455 -0.45405 1.41057 -1.87937 -0.01474 1.57271 -2.76627 -2.57931 -0.63510 -0.47244 1.47176 -0.26600 -2.11733 1.30253 -0.54881 -2.71227 1.71957 3.03826 -1.40166 -1.32057 0.52270 1.26855 -0.50626 3.12061 1.34580 1.18695 -0.73440 -0.43358 -2.35493 -2.04820 2.31364 -3.00733 1.35281 1.43304 -0.49001 0.43884 -1.36011 -1.43334 3.05089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001484 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.340349e-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 2 4 4 5 5 6 6 7 7 7 7 9 9 11 12 13 13 15 15 17 19 19 19 22 22 25 25 2 3 27 9 15 17 13 15 9 17 8 11 16 23 10 12 25 22 14 24 16 20 18 20 21 26 23 24 26 27 0.9815 0.9651 1.7962 1.7884 0.9853 1.7804 0.9798 1.872 1.7778 0.9825 0.9648 0.99 1.8472 1.8111 0.9648 0.991 1.7342 1.7235 0.9652 1.8566 0.98 1.8656 0.9653 0.98 0.9652 1.8517 0.9791 0.9796 0.9797 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 8 11 11 16 2 2 2 6 6 10 5 5 14 4 4 4 5 16 4 4 6 20 20 21 12 12 23 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 11 16 23 16 23 23 6 10 12 10 12 12 14 24 24 5 16 20 16 20 6 18 18 21 26 26 23 24 24 26 27 27 104.9507 108.2901 107.3582 106.4869 118.3439 122.7896 95.4999 124.3707 83.4482 85.5993 119.6385 117.7806 121.4125 104.1454 106.7566 105.1189 93.0751 111.1396 91.4123 105.5745 92.4353 92.4433 91.5914 101.4084 107.8056 105.0283 105.0436 96.7036 109.3695 99.6096 104.6266 103.7033 97.7105 102.0522 105.5554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 15 13 9 7 9 5 7 15 7 13 19 1 1 15 13 9 7 9 5 7 15 7 13 19 2 4 5 6 11 12 15 16 20 23 24 26 27 2 4 5 6 11 12 15 16 20 23 24 26 9 17 15 17 25 22 20 15 19 22 22 25 25 9 17 15 17 25 22 20 15 19 22 22 25 7 13 9 3 2 4 4 1 1 1 6 3 4 7 13 9 3 2 4 4 1 1 1 6 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5021 164.9578 176.6698 175.3096 172.7322 183.8476 176.847 166.685 177.3607 173.7367 183.2666 180.2932 181.7718 182.7089 176.0892 170.4573 189.9173 176.7774 185.2647 177.1646 177.5304 170.1082 188.6398 170.1589 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 D63 D64 3 3 3 27 27 27 2 2 3 3 8 8 8 11 11 11 23 23 23 8 8 11 11 16 16 8 8 16 16 23 23 2 2 10 10 12 12 2 2 6 6 10 10 14 14 24 24 5 5 14 14 5 5 16 16 20 20 4 4 16 16 20 20 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 9 9 9 9 9 9 25 25 25 25 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 22 22 22 22 17 17 17 17 17 17 19 19 19 19 25 25 25 6 10 12 6 10 12 11 26 11 26 4 5 20 4 5 20 4 5 20 12 24 12 24 12 24 26 27 26 27 26 27 4 18 4 18 4 18 23 24 23 24 23 24 4 16 4 16 12 23 12 23 6 18 6 18 6 18 21 26 21 26 11 27 11 41.9643 -81.7456 145.2722 -71.7512 164.5389 31.5567 -19.3275 82.1448 -132.5027 -31.0303 -175.354 91.9248 -83.0352 -63.9937 -156.715 28.325 60.1778 -32.5434 152.4966 167.1243 -86.8269 14.7859 120.8347 -75.1611 30.8878 94.1399 -159.026 -26.0255 80.8086 -107.6786 -0.8445 90.1028 -158.496 -147.7946 -36.3934 -27.0481 84.3531 -15.2515 -121.3189 74.602 -31.4654 -155.3942 98.5384 174.0347 -80.3558 -75.6899 29.9195 72.6889 -28.9876 178.8075 77.131 68.0123 -42.0698 -24.8509 -134.9329 -117.3618 132.5561 -172.2801 77.5164 82.1356 -28.0679 25.1399 -77.909 -82.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257144122 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0999,2.9423,.7567;-.4972,2.2458,1.0967;-.2835,3.1834,-.0924;-.664,-.5791,-1.3686;-1.0444,-2.5265,-.5626;-1.9809,.6525,-.1728;1.6881,-.8772,.8049;2.4664,-1.4379,.7327;-1.6361,.9442,1.5098;-2.4043,1.1537,2.0501;1.9826,.0381,.5553;-1.3011,.0637,1.8261;-1.5889,-3.0148,.0778;-1.117,-3.8436,.2052;.0841,-1.2074,-1.4894;.6211,-1.1236,-.6759;-2.0808,.4327,-1.1244;-2.7855,-.2225,-1.1438;1.7733,.7425,-2.6746;1.1786,.0297,-2.3729;2.5823,.2851,-2.9235;-.6509,-1.4241,2.193;.2434,-1.267,1.8354;-1.0584,-2.0127,1.5264;2.3363,1.5538,-.0449;2.1713,1.3642,-.9897;1.5578,2.0763,.2455; 0.000000 0.978392 0.000000 0.962266 1.529305 0.000000 4.183358 3.753051 3.991235 0.000000 5.740909 5.082084 5.779566 2.141660 0.000000 3.230593 2.520242 3.048479 2.163599 3.336926 0.000000 4.136845 3.822740 4.602250 3.216326 3.472291 4.093550 0.000000 4.978680 4.741779 5.440493 3.866759 3.897275 4.996798 0.961958 0.000000 2.751943 1.778163 3.067660 3.398612 4.085449 1.742133 3.855449 4.807144 0.000000 3.338058 2.395521 3.634203 4.209368 4.713788 2.317671 4.735252 5.672349 0.962253 0.000000 3.466944 3.363931 3.930337 3.329598 4.121840 4.076355 0.993366 1.563346 3.850559 4.766917 0.000000 3.375325 2.437159 3.801147 3.320416 3.532864 2.191891 3.295939 4.200496 0.993775 1.566980 3.521073 0.000000 6.228997 5.468456 6.336504 2.979979 0.972128 3.696728 3.979509 4.400096 4.210330 4.683152 4.722662 3.552014 0.000000 6.916195 6.185437 7.082546 3.652276 1.526313 4.593956 4.126415 4.348106 4.989469 5.480380 4.979673 4.234193 0.962215 0.000000 4.718564 4.353157 4.622305 0.984375 1.967933 3.075239 2.818707 3.265832 4.072302 4.929005 3.055440 3.811433 2.919265 3.356219 0.000000 4.342282 3.968019 4.439465 1.558069 2.180622 3.190303 1.841703 2.342655 3.761384 4.665861 2.172297 3.371140 3.004840 3.346036 0.978282 0.000000 3.819908 3.275422 3.444078 1.758007 3.185335 0.981787 4.431906 5.255866 2.720004 3.271404 4.414460 3.074022 3.684103 4.580789 2.740394 3.150075 0.000000 4.685433 4.043380 4.354988 2.162968 2.945719 1.534911 4.923258 5.707911 3.118347 3.498657 5.068428 3.332549 3.274306 4.209054 3.053531 3.554640 0.962465 0.000000 4.406016 4.651606 4.105622 3.064726 4.804841 4.512345 3.838928 4.104137 5.401265 6.320109 3.312410 5.492619 5.744350 6.138356 2.838995 2.967225 4.165644 4.904777 0.000000 4.409171 4.444889 4.157411 2.185057 3.841023 3.900132 3.343655 3.668316 4.882011 5.802001 3.036505 4.876635 4.788988 5.188370 1.873193 2.126156 3.513483 4.157924 0.976059 0.000000 5.173738 5.430479 4.962747 3.701785 5.160662 5.340885 4.006448 4.043499 6.155009 7.096336 3.538772 6.139151 6.107092 6.365530 3.244237 3.298858 5.000300 5.677891 0.962185 1.529319 0.000000 4.657482 3.833183 5.156253 3.660462 2.993945 3.417318 2.774270 3.442384 2.654476 3.120914 3.428555 1.664595 2.807924 3.165862 3.761274 3.152612 4.061690 4.139399 5.853553 5.129112 6.289181 0.000000 4.347711 3.665191 4.878531 3.400293 2.999250 3.558775 1.816829 2.487310 2.920282 3.593949 2.523186 2.038712 3.082450 3.338735 3.329126 2.543610 4.129301 4.375029 5.168995 4.501727 5.525108 0.975876 0.000000 5.146441 4.316687 5.497282 3.254495 2.151379 3.292612 3.058274 3.658501 3.012804 3.480179 3.794229 2.111849 1.839654 2.258655 3.324025 2.908894 3.748570 3.649313 5.766982 4.937641 6.191680 0.978166 1.531755 0.000000 2.751794 3.132216 3.085697 3.911920 5.324126 4.412173 2.655541 3.093775 4.309144 5.198293 1.668115 4.353348 6.024491 6.412447 3.844834 3.241657 4.683245 5.531349 2.809018 3.013711 3.155447 4.774827 3.984000 5.168423 0.000000 3.135430 3.500107 3.184424 3.458121 5.065656 4.291219 2.911670 3.302320 4.573823 5.497290 2.044778 4.655887 5.869783 6.273890 3.349438 2.947963 4.354943 5.206807 1.839512 2.163171 2.252401 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0.5250483 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 1.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 1.55704263e+00 -1.00281544e+00 -1.06217184e-01 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 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 0.002368951 0.001326371 0.001461878 -0.002145901 -0.002442723 0.001159935 -0.001351449 0.001868742 -0.002946527 -0.000634942 0.000377990 -0.000089840 0.002308741 0.003011429 -0.003243922 0.000305383 0.000957479 0.002498762 -0.002607282 -0.000667430 0.000634656 0.002351015 -0.001824671 0.000366054 0.001173847 0.001414943 -0.000870523 -0.002165503 0.000966042 0.001667378 0.000662788 -0.000136950 0.000209789 -0.000283948 -0.000177044 0.000591723 -0.002601528 0.000740030 0.001655305 0.000867536 -0.003655844 0.000552737 -0.000249358 -0.000926246 -0.001096078 0.001194127 -0.000309088 0.001856925 0.001055450 0.001279361 -0.002624404 -0.002741718 -0.001719811 -0.000836585 -0.000136625 0.003009456 0.000149571 -0.003014157 -0.003042867 0.001071571 0.003175680 -0.000924388 -0.001772896 -0.000526370 -0.000600514 0.002356554 0.003124891 0.000621762 -0.001164167 -0.001261163 -0.001522600 -0.000978685 0.002184601 0.001064830 0.001099999 -0.000079111 0.000021996 -0.002483423 -0.000973956 0.001289745 0.000774213 0.003655844 0.001693925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.325296584450 -688.325297180022 -0.000000595573 -688.325297180431 -0.000000000409 -688.325297187058 -0.000000006626 -688.325297187243 -0.000000000186 -688.325297187233 0.000000000010 -688.325297187 6 6.859533522925e+02 -2.828698356770e+03 8.537557398460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT11498.400S Sat Oct 1 17:02:32 2022 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 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 -0.704176 0.404918 0.300863 0.427141 0.368230 0.430396 -0.792421 0.333207 -0.795568 0.345379 0.437546 0.431580 -0.701407 0.318480 -0.816976 0.418605 -0.738277 0.312179 -0.712212 0.393993 0.310151 -0.751680 0.376324 0.396224 -0.823690 0.397869 0.433321 -0.00000 -19.12959 -19.12726 -19.12541 -19.12463 -19.12421 -19.12343 -19.11838 -19.11526 -19.11228 -1.02826 -1.02080 -1.01637 -1.01469 -1.01166 -1.00833 -0.99838 -0.99587 -0.99078 -0.54307 -0.53857 -0.53473 -0.53319 -0.53086 -0.52832 -0.52676 -0.52347 -0.52252 -0.43675 -0.43067 -0.41404 -0.40822 -0.40121 -0.39164 -0.39093 -0.38728 -0.37073 -0.33070 -0.32840 -0.32565 -0.32341 -0.32304 -0.32127 -0.31956 -0.31692 -0.31444 0.00335 0.04047 0.04128 0.05196 0.06996 0.07378 0.09511 0.10391 0.10533 0.11989 0.12499 0.13179 0.13699 0.14104 0.14629 0.15332 0.15477 0.16653 0.17351 0.18395 0.18663 0.19012 0.19198 0.19662 0.20429 0.21788 0.22075 0.22427 0.23247 0.23627 0.23875 0.25421 0.25535 0.25621 0.26409 0.27561 0.27863 0.27934 0.28273 0.28965 0.30103 0.30360 0.30999 0.33962 0.35654 0.36211 0.37135 0.38342 0.41170 0.43623 0.44249 0.44724 0.47580 0.50161 0.50821 0.51859 0.52664 0.53763 0.55180 0.55486 0.56050 0.57945 0.58111 0.59091 0.60020 0.61968 0.62834 0.64484 0.65760 0.67524 0.67942 0.69045 0.93338 0.94580 0.95060 0.95715 0.97706 0.98244 0.99860 1.00409 1.01121 1.03022 1.03806 1.04505 1.05249 1.06041 1.06877 1.07311 1.08056 1.08184 1.09244 1.09406 1.09499 1.09984 1.11210 1.12540 1.13621 1.14172 1.19550 1.23753 1.24638 1.25758 1.27017 1.27819 1.28073 1.28873 1.30750 1.31890 1.33216 1.33377 1.35464 1.35714 1.37701 1.38477 1.38617 1.41752 1.42467 1.44023 1.45754 1.46187 1.47338 1.48747 1.50757 1.53122 1.55110 1.57280 1.58339 1.59871 1.61814 1.62758 1.64746 1.65636 1.67331 1.68545 1.68939 1.71605 1.72913 1.74269 1.75024 1.77116 1.78171 1.79331 1.81820 1.84497 2.02622 2.03017 2.03592 2.03709 2.04472 2.06342 2.20730 2.22840 2.27103 2.28160 2.30261 2.32034 2.35479 2.36101 2.40643 2.42716 2.44406 2.45215 2.55713 2.56731 2.56998 2.58764 2.61082 2.61434 2.67973 2.70475 2.70903 2.72774 2.74565 2.74869 2.77044 2.78068 2.81335 2.82534 2.84849 2.86747 3.07134 3.07614 3.08275 3.09102 3.09973 3.10155 3.10439 3.11784 3.12209 3.13178 3.13744 3.14360 3.14882 3.16326 3.17063 3.17966 3.18793 3.21417 3.28140 3.29786 3.31135 3.31490 3.32241 3.32978 3.35005 3.36514 3.37928 3.68411 3.69832 3.70781 3.71322 3.72300 3.74832 3.76111 3.76965 3.79639 3.89784 3.91476 3.91875 3.92179 3.92786 3.93324 3.94162 3.95595 3.97951 5.00268 5.00517 5.01255 5.02045 5.02549 5.03128 5.04472 5.05774 5.20746 5.33155 5.38127 5.39790 5.41729 5.43707 5.44901 5.46360 5.47694 5.49975 5.63885 5.66347 5.67111 5.67441 5.68715 5.70459 5.71324 5.74260 5.78124 49.85621 49.88395 49.89599 49.90124 49.90802 49.93846 49.94702 49.94882 49.97396 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 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 -0.719030 0.407756 0.303564 0.432555 0.392170 0.404318 -0.777872 0.342312 -0.775151 0.348181 0.416673 0.421051 -0.731885 0.324964 -0.806751 0.406672 -0.729050 0.318996 -0.723975 0.392070 0.316877 -0.753672 0.382977 0.388816 -0.816589 0.400642 0.433382 -0.00000 1.42549854e+00 -7.87423310e-01 3.10116129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6233 -2.0014 0.7882 4.2137 -73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955 -13.2082 15.0075 -1.7993 3.6528 0.7221 18.1955 29.8868 -11.1121 -0.5003 16.2864 -27.9716 17.4895 13.3076 -7.1685 2.0368 0.7320 -1477.9547 -764.6323 -554.7306 -51.4143 -81.4034 135.9313 89.5382 70.3895 75.8004 -271.0405 -389.9908 -246.9494 90.3095 -12.6512 -20.4195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3252972 5.024E-9 1.275E-5 8.2712645,0.1516421,-8.4229066,-14.2853244,-4.6783904,2.5250995 C01 [X(H18O9)] -0.6939445 -1.4839119 -0.254362 -0.000010981 0.000005636 -0.000007101 0.000019420 0.000000066 -0.000008006 0.000005080 -0.000000180 0.000010719 0.000004722 -0.000003177 0.000008743 0.000007645 0.000009321 0.000001886 0.000008469 -0.000010450 -0.000030655 0.000045066 0.000005154 -0.000011712 -0.000022048 -0.000007165 0.000015783 0.000009195 0.000014293 0.000030218 -0.000004484 -0.000009928 -0.000012840 -0.000019472 -0.000000316 0.000018869 -0.000008753 0.000014560 -0.000008836 -0.000013030 -0.000009027 -0.000006743 -0.000004086 0.000010333 -0.000001456 0.000009625 0.000005993 0.000003834 -0.000028511 -0.000016924 -0.000023886 -0.000017239 0.000002073 0.000006082 0.000008289 0.000011636 -0.000000478 0.000013538 -0.000002829 -0.000006706 0.000012000 0.000015018 0.000014525 -0.000004539 -0.000004260 0.000003526 -0.000009655 0.000002691 -0.000017026 -0.000005654 -0.000003043 0.000011928 0.000008147 0.000005804 0.000013730 -0.000010139 -0.000017015 0.000002298 -0.000006055 -0.000003243 -0.000008811 0.000013450 -0.000015021 0.000002113 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0604,2.9147,.8434;-.5894,2.2316,1.1163;-.3666,3.3895,.1197;-.6152,-.605,-1.289;-.9738,-2.5784,-.5523;-1.9708,.7358,-.1972;1.7778,-.8801,.8395;2.5872,-1.4002,.9125;-1.7451,.939,1.5544;-2.4874,1.14,2.1371;2.0519,.0279,.5557;-1.3744,.0699,1.8533;-1.5461,-3.0689,.0739;-1.1766,-3.96,.1074;.0899,-1.2857,-1.3898;.6647,-1.1878,-.6022;-1.9303,.5891,-1.1679;-2.7567,.1414,-1.388;1.713,.6071,-2.7236;1.1695,-.1349,-2.3851;2.5053,.1921,-3.0863;-.5977,-1.4349,2.1742;.2879,-1.2441,1.8028;-.9906,-2.0585,1.529;2.2951,1.5954,-.145;2.1101,1.3533,-1.0761;1.5001,2.0835,.1633; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF177 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0604,2.9147,.8434;-.5894,2.2316,1.1163;-.3666,3.3895,.1197;-.6152,-.605,-1.289;-.9738,-2.5784,-.5523;-1.9708,.7358,-.1972;1.7778,-.8801,.8395;2.5872,-1.4002,.9125;-1.7451,.939,1.5544;-2.4874,1.14,2.1371;2.0519,.0279,.5557;-1.3744,.0699,1.8533;-1.5461,-3.0689,.0739;-1.1766,-3.96,.1074;.0899,-1.2857,-1.3898;.6647,-1.1878,-.6022;-1.9303,.5891,-1.1679;-2.7567,.1414,-1.388;1.713,.6071,-2.7236;1.1695,-.1349,-2.3851;2.5053,.1921,-3.0863;-.5977,-1.4349,2.1742;.2879,-1.2441,1.8028;-.9906,-2.0585,1.529;2.2951,1.5954,-.145;2.1101,1.3533,-1.0761;1.5001,2.0835,.1633; Optimization 9Agua-solo CONF177 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF177/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 2 4 4 5 5 6 6 7 7 7 7 9 9 11 12 13 13 15 15 17 19 19 19 22 22 25 25 2 3 27 9 15 17 13 15 9 17 8 11 16 23 10 12 25 22 14 24 16 20 18 20 21 26 23 24 26 27 0.9815 0.9651 1.7962 1.7884 0.9853 1.7804 0.9798 1.872 1.7778 0.9825 0.9648 0.99 1.8472 1.8111 0.9648 0.991 1.7342 1.7235 0.9652 1.8566 0.98 1.8656 0.9653 0.98 0.9652 1.8517 0.9791 0.9796 0.9797 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 8 11 11 16 2 2 2 6 6 10 5 5 14 4 4 4 5 16 4 4 6 20 20 21 12 12 23 11 11 26 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 27 27 11 16 23 16 23 23 6 10 12 10 12 12 14 24 24 5 16 20 16 20 6 18 18 21 26 26 23 24 24 26 27 27 104.9507 108.2901 107.3582 106.4869 118.3439 122.7896 95.4999 124.3707 83.4482 85.5993 119.6385 117.7806 121.4125 104.1454 106.7566 105.1189 93.0751 111.1396 91.4123 105.5745 92.4353 92.4433 91.5914 101.4084 107.8056 105.0283 105.0436 96.7036 109.3695 99.6096 104.6266 103.7033 97.7105 102.0522 105.5554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 1 15 13 9 7 9 5 7 15 7 13 19 1 1 15 13 9 7 9 5 7 15 7 13 19 1 2 4 5 6 11 12 15 16 20 23 24 26 27 2 4 5 6 11 12 15 16 20 23 24 26 27 9 17 15 17 25 22 20 15 19 22 22 25 25 9 17 15 17 25 22 20 15 19 22 22 25 25 7 13 9 3 2 4 4 1 1 1 6 3 4 7 13 9 3 2 4 4 1 1 1 6 3 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5021 164.9578 176.6698 175.3096 172.7322 183.8476 176.847 166.685 177.3607 173.7367 183.2666 180.2932 181.7718 182.7089 176.0892 170.4573 189.9173 176.7774 185.2647 177.1646 177.5304 170.1082 188.6398 170.1589 184.212 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 D63 D64 D65 3 3 3 27 27 27 2 2 3 3 8 8 8 11 11 11 23 23 23 8 8 11 11 16 16 8 8 16 16 23 23 2 2 10 10 12 12 2 2 6 6 10 10 14 14 24 24 5 5 14 14 5 5 16 16 20 20 4 4 16 16 20 20 21 21 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 19 19 19 19 9 9 9 9 9 9 25 25 25 25 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 15 15 15 15 22 22 22 22 17 17 17 17 17 17 19 19 19 19 25 25 25 25 6 10 12 6 10 12 11 26 11 26 4 5 20 4 5 20 4 5 20 12 24 12 24 12 24 26 27 26 27 26 27 4 18 4 18 4 18 23 24 23 24 23 24 4 16 4 16 12 23 12 23 6 18 6 18 6 18 21 26 21 26 11 27 11 27 41.9643 -81.7456 145.2722 -71.7512 164.5389 31.5567 -19.3275 82.1448 -132.5027 -31.0303 -175.354 91.9248 -83.0352 -63.9937 -156.715 28.325 60.1778 -32.5434 152.4966 167.1243 -86.8269 14.7859 120.8347 -75.1611 30.8878 94.1399 -159.026 -26.0255 80.8086 -107.6786 -0.8445 90.1028 -158.496 -147.7946 -36.3934 -27.0481 84.3531 -15.2515 -121.3189 74.602 -31.4654 -155.3942 98.5384 174.0347 -80.3558 -75.6899 29.9195 72.6889 -28.9876 178.8075 77.131 68.0123 -42.0698 -24.8509 -134.9329 -117.3618 132.5561 -172.2801 77.5164 82.1356 -28.0679 25.1399 -77.909 -82.1361 174.8149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00053 0.00082 0.00115 0.00118 0.00135 0.00148 0.00184 0.00224 0.00246 0.00291 0.00318 0.00378 0.00418 0.00449 0.00488 0.00546 0.00573 0.00662 0.00686 0.00754 0.00810 0.00848 0.00895 0.00924 0.00956 0.01000 0.01092 0.01155 0.01204 0.01232 0.01275 0.01319 0.01329 0.01382 0.01435 0.01470 0.01504 0.01532 0.01587 0.01619 0.01679 0.01725 0.01791 0.01904 0.01942 0.02019 0.02083 0.03838 0.04109 0.04462 0.04548 0.04774 0.05391 0.06134 0.06244 0.06628 0.37272 0.39531 0.40984 0.41660 0.43446 0.44402 0.44917 0.45054 0.45469 0.46055 0.46479 0.46952 0.52630 0.52643 0.52647 0.52713 0.52806 0.52820 Angle between quadratic step and forces= 74.31 degrees. 1 2 3 0.00277962 0.00000638 0.00000000 0.00000578 0.00000228 0.00000228 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 A58 A59 A60 A61 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 D63 D64 D65 1.85484 1.82387 3.39436 3.37954 1.86189 3.36455 1.85163 3.53751 3.35951 1.85666 1.82325 1.87089 3.49069 3.42249 1.82327 1.87275 3.27707 3.25695 1.82392 3.50839 1.85194 3.52543 1.82415 1.85201 1.82395 3.49920 1.85023 1.85113 1.85133 1.85657 1.83174 1.89002 1.87375 1.85855 2.06549 2.14308 1.66679 2.17068 1.45645 1.49399 2.08809 2.05566 2.11905 1.81768 1.86325 1.83467 1.62447 1.93975 1.59545 1.84262 1.61330 1.61344 1.59857 1.76991 1.88156 1.83309 1.83336 1.68780 1.90886 1.73852 1.82608 1.80996 1.70537 1.78115 1.84229 3.10804 3.13290 2.87906 3.08347 3.05973 3.01475 3.20875 3.08656 2.90920 3.09553 3.03228 3.19861 3.14671 3.17252 3.18887 3.07334 2.97504 3.31468 3.08535 3.23348 3.09211 3.09849 2.96895 3.29239 2.96983 3.21511 0.73242 -1.42673 2.53548 -1.25229 2.87175 0.55077 -0.33733 1.43370 -2.31261 -0.54158 -3.06050 1.60439 -1.44924 -1.11690 -2.73519 0.49437 1.05030 -0.56799 2.66157 2.91687 -1.51541 0.25806 2.10896 -1.31181 0.53909 1.64305 -2.77553 -0.45423 1.41038 -1.87935 -0.01474 1.57259 -2.76628 -2.57950 -0.63519 -0.47208 1.47224 -0.26619 -2.11741 1.30205 -0.54917 -2.71214 1.71982 3.03748 -1.40247 -1.32104 0.52219 1.26866 -0.50593 3.12078 1.34619 1.18704 -0.73426 -0.43373 -2.35502 -2.04835 2.31354 -3.00685 1.35292 1.43354 -0.48988 0.43877 -1.35977 -1.43355 3.05110 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -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 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00030 0.00000 -0.00013 -0.00004 0.00100 0.00033 -0.00002 -0.00005 0.00002 0.00133 -0.00088 -0.00001 0.00000 -0.00089 -0.00032 -0.00001 0.00082 -0.00016 0.00107 -0.00003 -0.00006 -0.00001 -0.00082 0.00008 -0.00006 0.00003 -0.00004 0.00023 -0.00090 0.00253 0.00039 0.00503 -0.00145 0.00030 -0.00247 0.00130 0.00291 0.00178 -0.00040 -0.00307 -0.00157 -0.00008 -0.00012 0.00026 -0.00096 -0.00101 0.00007 -0.00106 -0.00153 0.00030 0.00028 0.00059 -0.00000 -0.00008 -0.00082 0.00018 0.00056 0.00075 -0.00010 0.00136 0.00120 0.00019 -0.00110 0.00070 0.00029 0.00038 0.00047 0.00027 -0.00206 -0.00142 0.00075 0.00105 0.00010 0.00111 0.00050 -0.00123 0.00086 0.00024 0.00095 0.00073 -0.00030 -0.00185 0.00051 0.00031 -0.00105 0.00016 0.00036 0.00068 0.00730 0.00829 0.00718 0.00442 0.00541 0.00430 -0.00455 -0.00253 -0.00579 -0.00377 -0.00238 -0.00088 -0.00341 -0.00025 0.00125 -0.00128 -0.00272 -0.00122 -0.00375 -0.00695 -0.00613 0.00111 0.00193 -0.00028 0.00054 0.00771 0.00836 0.00203 0.00267 0.00021 0.00086 -0.00066 0.00025 0.00283 0.00374 -0.00084 0.00007 -0.00205 -0.00228 0.00052 0.00029 -0.00425 -0.00448 0.00263 0.00277 0.00175 0.00189 -0.00028 -0.00098 -0.00042 -0.00112 0.00048 0.00003 0.00225 0.00179 0.00236 0.00190 0.00022 0.00021 0.00014 0.00012 -0.00105 -0.00284 -0.00068 -0.00247 -0.00002 -0.00004 -0.00001 -0.00030 0.00000 -0.00013 -0.00004 0.00100 0.00033 -0.00002 -0.00005 0.00002 0.00133 -0.00088 -0.00001 -0.00000 -0.00089 -0.00032 -0.00001 0.00082 -0.00016 0.00107 -0.00003 -0.00006 -0.00001 -0.00082 0.00008 -0.00006 0.00003 -0.00004 0.00023 -0.00091 0.00253 0.00038 0.00503 -0.00147 0.00030 -0.00247 0.00130 0.00291 0.00179 -0.00041 -0.00308 -0.00157 -0.00008 -0.00012 0.00025 -0.00096 -0.00101 0.00007 -0.00106 -0.00153 0.00030 0.00028 0.00059 -0.00000 -0.00008 -0.00082 0.00018 0.00056 0.00075 -0.00010 0.00136 0.00120 0.00019 -0.00111 0.00071 0.00029 0.00038 0.00047 0.00027 -0.00207 -0.00142 0.00075 0.00106 0.00010 0.00111 0.00050 -0.00123 0.00086 0.00025 0.00095 0.00073 -0.00030 -0.00185 0.00051 0.00031 -0.00105 0.00016 0.00036 0.00068 0.00730 0.00829 0.00718 0.00442 0.00541 0.00430 -0.00455 -0.00253 -0.00579 -0.00377 -0.00238 -0.00088 -0.00341 -0.00025 0.00125 -0.00128 -0.00272 -0.00122 -0.00375 -0.00694 -0.00612 0.00111 0.00193 -0.00028 0.00054 0.00771 0.00836 0.00202 0.00267 0.00021 0.00086 -0.00066 0.00025 0.00282 0.00373 -0.00084 0.00008 -0.00205 -0.00228 0.00051 0.00029 -0.00425 -0.00448 0.00263 0.00277 0.00175 0.00189 -0.00028 -0.00098 -0.00042 -0.00112 0.00048 0.00003 0.00225 0.00179 0.00236 0.00191 0.00022 0.00021 0.00014 0.00012 -0.00105 -0.00285 -0.00068 -0.00247 1.85482 1.82383 3.39436 3.37923 1.86189 3.36442 1.85158 3.53851 3.35984 1.85665 1.82320 1.87091 3.49202 3.42162 1.82326 1.87275 3.27618 3.25663 1.82392 3.50922 1.85178 3.52650 1.82412 1.85195 1.82394 3.49838 1.85031 1.85107 1.85136 1.85652 1.83197 1.88911 1.87629 1.85893 2.07052 2.14161 1.66709 2.16821 1.45775 1.49690 2.08987 2.05525 2.11597 1.81611 1.86317 1.83455 1.62472 1.93879 1.59444 1.84269 1.61224 1.61191 1.59887 1.77019 1.88215 1.83309 1.83327 1.68698 1.90904 1.73907 1.82683 1.80986 1.70673 1.78235 1.84248 3.10693 3.13361 2.87935 3.08385 3.06020 3.01501 3.20668 3.08514 2.90995 3.09658 3.03238 3.19971 3.14721 3.17129 3.18973 3.07358 2.97599 3.31541 3.08504 3.23163 3.09261 3.09880 2.96790 3.29254 2.97019 3.21579 0.73972 -1.41844 2.54265 -1.24787 2.87716 0.55506 -0.34188 1.43116 -2.31840 -0.54535 -3.06289 1.60351 -1.45265 -1.11715 -2.73394 0.49308 1.04758 -0.56921 2.65782 2.90992 -1.52154 0.25917 2.11089 -1.31209 0.53963 1.65076 -2.76717 -0.45221 1.41305 -1.87913 -0.01388 1.57193 -2.76603 -2.57668 -0.63145 -0.47292 1.47231 -0.26824 -2.11969 1.30257 -0.54889 -2.71639 1.71534 3.04011 -1.39971 -1.31929 0.52409 1.26838 -0.50691 3.12036 1.34507 1.18752 -0.73423 -0.43148 -2.35323 -2.04599 2.31545 -3.00663 1.35312 1.43367 -0.48976 0.43772 -1.36261 -1.43422 3.04862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.014393 0.002780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.895002e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6786195862 27 27 27 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) -0.0250737217 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981538 0.000000 0.965148 1.543933 0.000000 4.170390 3.719211 4.242946 0.000000 5.761291 5.105716 6.036312 2.136810 0.000000 3.155366 2.422987 3.117102 2.197117 3.479059 0.000000 4.165426 3.919624 4.831870 3.214483 3.520341 4.211622 0.000000 5.000823 4.829333 5.682876 3.966659 4.026755 5.154488 0.964821 0.000000 2.769259 1.788374 3.156564 3.427231 4.171975 1.777776 4.028779 4.965118 0.000000 3.363686 2.415733 3.691632 4.276514 4.832215 2.424738 4.894514 5.805445 0.964831 0.000000 3.518938 3.485301 4.164145 3.304065 4.144322 4.153277 0.990034 1.566274 4.030449 4.933798 0.000000 3.342438 2.415056 3.878334 3.302468 3.600118 2.236897 3.444818 4.329029 0.991016 1.569824 3.664025 0.000000 6.243180 5.486123 6.565461 2.965652 0.979838 3.837914 4.052800 4.535626 4.277298 4.781024 4.771547 3.612210 0.000000 7.023793 6.300661 7.394042 3.677131 1.544339 4.772154 4.330129 4.622449 5.139747 5.643354 5.150455 4.396245 0.965179 0.000000 4.757327 4.371944 4.934090 0.985270 1.871972 3.123350 2.825515 3.398569 4.121348 4.996609 3.059404 3.807905 2.828224 3.316278 0.000000 4.391588 4.027232 4.747330 1.565137 2.149675 3.287858 1.847193 2.456675 3.870591 4.781010 2.177807 3.430641 2.980457 3.402769 0.980002 0.000000 3.662863 3.116580 3.456223 1.780444 3.365544 0.982504 4.465216 5.356560 2.750929 3.396572 4.375308 3.115457 3.882081 4.784168 2.765044 3.195542 0.000000 4.539425 3.916298 4.305350 2.269995 3.357752 1.545623 5.154319 6.018790 3.212091 3.673737 5.187792 3.524491 3.729465 4.642651 3.184318 3.753712 0.965298 0.000000 4.558458 4.762848 4.488960 2.991232 4.699070 4.468690 3.861572 4.244347 5.510873 6.446178 3.347232 5.546946 5.653352 6.101039 2.827699 2.970023 3.961581 4.688130 0.000000 4.577450 4.577488 4.588533 2.146470 3.731499 3.925028 3.365051 3.805924 5.016718 5.953809 3.074618 4.947448 4.693552 5.133068 1.865575 2.131273 3.407966 4.060184 0.980041 0.000000 5.369676 5.603508 5.361924 3.688238 5.118768 5.355181 4.134190 4.304999 6.337233 7.287650 3.673851 6.282319 6.085628 6.402851 3.300910 3.385728 4.848991 5.529494 0.965191 1.543733 0.000000 4.596004 3.816053 5.248754 3.561295 2.980377 3.495763 2.780659 3.425871 2.708468 3.194069 3.432114 1.723504 2.825036 3.314019 3.632819 3.059867 4.128105 4.453641 5.787646 5.059613 6.320508 0.000000 4.274175 3.649912 4.973158 3.283787 2.986369 3.608527 1.811106 2.470547 2.993462 3.673962 2.506949 2.119552 3.111648 3.520610 3.199007 2.434909 4.135890 4.622790 5.093679 4.421037 5.557249 0.979101 0.000000 5.129133 4.328571 5.661894 3.192933 2.145245 3.427622 3.086697 3.689668 3.091150 3.583423 3.815326 2.186936 1.856561 2.381357 3.206895 2.835439 3.894327 4.058038 5.700769 4.866819 6.211877 0.979577 1.540332 0.000000 2.776948 3.211860 3.220804 3.823658 5.317215 4.351927 2.713892 3.190175 4.431905 5.318561 1.734153 4.448111 6.046368 6.555831 3.835800 3.257857 4.462381 5.401820 2.822187 3.046120 3.265774 4.788460 3.985667 5.191225 0.000000 3.213071 3.586848 3.422014 3.362685 5.024334 4.219888 2.961146 3.429859 4.685488 5.613102 2.103080 4.729758 5.852053 6.358824 3.338289 2.961641 4.113080 5.025116 1.851696 2.193841 2.354969 5.066610 4.284277 5.295394 0.979683 0.000000 1.796219 2.301394 2.278672 3.716386 5.325958 3.740758 3.052457 3.725457 3.711655 4.548196 2.164251 3.895351 5.986199 6.609948 3.968914 3.461977 3.971495 4.929339 3.249435 3.394748 3.892025 4.563263 3.902621 5.022427 0.982452 1.562438 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9358,2.3639,.0345;-.9589,2.3959,.1243;-2.2703,2.3992,.9391;.3795,-.9046,1.1958;2.2909,-1.5268,.4711;.5374,1.2412,1.6405;-.1367,-.81,-1.9756;-.2043,-1.4564,-2.6887;.8207,2.3738,.2998;1.2973,3.2021,.4334;-1.0625,-.5379,-1.7543;1.3431,1.8463,-.3566;3.1937,-1.1849,.3033;3.6472,-1.8932,-.1702;.4361,-1.7155,.639;.28,-1.4146,-.2806;.3082,.5177,2.2644;1.0551,.4667,2.8738;-2.3531,-2.0889,.9165;-1.374,-2.1004,.8753;-2.6294,-2.9362,.5458;2.1044,.7482,-1.4453;1.3217,.2367,-1.7355;2.589,.123,-.8674;-2.5936,-.0979,-1.0692;-2.6067,-.7556,-.3432;-2.3875,.7623,-.6418; 0.7844035 0.6197755 0.5250483 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= 306 RedAO= T EigKep= 1.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.325297187240 -688.325297187 1 6.859533484711e+02 -2.828698339957e+03 8.537557268547e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.91D+01 1.54D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.27D+00 1.46D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.38D-02 1.71D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.52D-05 6.85D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.05D-08 2.18D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 1.01D-10 7.10D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 6.32D-14 2.76D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 7.13D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 456 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.419 -0.010 98.312 -0.981 0.889 96.440 93.998 0.509 91.382 -0.693 1.643 89.615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4346.800S Sat Oct 1 17:11:40 2022 -19.12959 -19.12726 -19.12541 -19.12463 -19.12421 -19.12343 -19.11838 -19.11526 -19.11228 -1.02826 -1.02080 -1.01637 -1.01469 -1.01166 -1.00833 -0.99838 -0.99587 -0.99078 -0.54307 -0.53857 -0.53473 -0.53319 -0.53086 -0.52832 -0.52676 -0.52347 -0.52252 -0.43675 -0.43067 -0.41404 -0.40822 -0.40121 -0.39164 -0.39093 -0.38728 -0.37073 -0.33070 -0.32840 -0.32565 -0.32341 -0.32304 -0.32127 -0.31956 -0.31692 -0.31444 0.00335 0.04047 0.04128 0.05196 0.06996 0.07378 0.09511 0.10391 0.10533 0.11989 0.12499 0.13179 0.13699 0.14104 0.14629 0.15332 0.15477 0.16653 0.17351 0.18395 0.18663 0.19012 0.19198 0.19662 0.20429 0.21788 0.22075 0.22427 0.23247 0.23627 0.23875 0.25421 0.25535 0.25621 0.26409 0.27561 0.27863 0.27934 0.28273 0.28965 0.30103 0.30360 0.30999 0.33962 0.35654 0.36211 0.37135 0.38342 0.41170 0.43623 0.44249 0.44724 0.47580 0.50161 0.50821 0.51859 0.52664 0.53763 0.55180 0.55486 0.56050 0.57945 0.58111 0.59091 0.60020 0.61968 0.62834 0.64484 0.65760 0.67524 0.67942 0.69045 0.93338 0.94580 0.95060 0.95715 0.97706 0.98244 0.99860 1.00409 1.01121 1.03022 1.03806 1.04505 1.05249 1.06041 1.06877 1.07311 1.08056 1.08184 1.09244 1.09406 1.09499 1.09984 1.11210 1.12540 1.13621 1.14172 1.19550 1.23753 1.24638 1.25758 1.27017 1.27819 1.28073 1.28873 1.30750 1.31890 1.33216 1.33378 1.35464 1.35714 1.37701 1.38477 1.38617 1.41752 1.42467 1.44023 1.45754 1.46187 1.47338 1.48747 1.50757 1.53122 1.55110 1.57280 1.58339 1.59871 1.61814 1.62758 1.64746 1.65636 1.67331 1.68545 1.68939 1.71605 1.72913 1.74269 1.75024 1.77116 1.78171 1.79331 1.81820 1.84497 2.02622 2.03017 2.03592 2.03709 2.04472 2.06342 2.20730 2.22840 2.27103 2.28160 2.30261 2.32034 2.35479 2.36101 2.40643 2.42716 2.44406 2.45215 2.55713 2.56731 2.56998 2.58764 2.61082 2.61434 2.67973 2.70475 2.70903 2.72774 2.74565 2.74869 2.77044 2.78068 2.81335 2.82534 2.84849 2.86747 3.07134 3.07614 3.08275 3.09102 3.09973 3.10155 3.10439 3.11784 3.12209 3.13178 3.13744 3.14360 3.14882 3.16326 3.17063 3.17966 3.18793 3.21417 3.28140 3.29786 3.31135 3.31490 3.32241 3.32978 3.35005 3.36514 3.37928 3.68411 3.69832 3.70781 3.71322 3.72300 3.74832 3.76111 3.76965 3.79639 3.89784 3.91476 3.91875 3.92179 3.92786 3.93324 3.94162 3.95595 3.97951 5.00268 5.00517 5.01255 5.02045 5.02549 5.03128 5.04472 5.05774 5.20746 5.33155 5.38127 5.39790 5.41729 5.43707 5.44901 5.46360 5.47694 5.49975 5.63885 5.66347 5.67111 5.67441 5.68715 5.70459 5.71324 5.74260 5.78124 49.85621 49.88395 49.89599 49.90124 49.90802 49.93846 49.94702 49.94882 49.97396 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 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 -0.719030 0.407756 0.303564 0.432555 0.392169 0.404318 -0.777872 0.342312 -0.775151 0.348180 0.416673 0.421051 -0.731884 0.324964 -0.806751 0.406672 -0.729050 0.318996 -0.723975 0.392070 0.316877 -0.753672 0.382977 0.388816 -0.816589 0.400642 0.433382 -0.00000 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 -0.007710 -0.018887 -0.005920 -0.014751 0.032476 -0.005736 -0.015028 0.018121 0.017434 -0.00000 1.42549860e+00 -7.87423236e-01 3.10116173e-01 1.01419446e+02 -1.00524241e-02 9.83119576e+01 -9.80843831e-01 8.88771725e-01 9.64400221e+01 -11.0207 -6.3336 -0.0012 -0.0009 -0.0005 4.1350 23.1709 43.2727 46.5623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5986 43.1136 46.4567 50.5741 53.9642 61.5448 67.9908 79.0489 85.3361 144.7664 160.5883 175.5381 182.8441 191.3730 199.7331 207.5812 212.1401 218.8938 220.9923 224.3421 232.3993 242.3732 248.5035 266.6937 273.9231 279.6610 304.6882 359.0508 393.1771 394.0316 419.6359 452.2240 481.7551 501.3705 550.4256 571.1080 612.2318 630.7056 673.0215 683.9311 715.5738 738.8135 745.0839 786.5644 824.1090 855.1156 876.4341 929.0498 1596.2651 1604.9625 1610.6574 1613.0381 1615.7886 1623.9472 1639.2696 1648.0744 1658.9693 3246.7505 3266.6170 3367.0583 3425.9181 3450.0262 3471.1085 3482.9295 3490.7794 3505.7654 3519.3478 3539.6019 3550.1646 3828.4424 3828.9396 3829.3710 3830.3662 3834.4022 3834.9549 4.8636 5.9784 5.9945 6.6091 5.1502 5.1711 6.3726 6.4933 7.0831 5.2204 3.1795 3.2786 4.3143 4.6365 4.4689 5.6214 3.0046 2.9608 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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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0604,2.9147,.8434;-.5894,2.2316,1.1163;-.3666,3.3895,.1197;-.6152,-.605,-1.289;-.9738,-2.5784,-.5523;-1.9708,.7358,-.1972;1.7778,-.8801,.8395;2.5872,-1.4002,.9125;-1.7451,.939,1.5544;-2.4874,1.14,2.1371;2.0519,.0279,.5557;-1.3744,.0699,1.8533;-1.5461,-3.0689,.0739;-1.1766,-3.96,.1074;.0899,-1.2857,-1.3898;.6647,-1.1878,-.6022;-1.9303,.5891,-1.1679;-2.7567,.1414,-1.388;1.713,.6071,-2.7236;1.1695,-.1349,-2.3851;2.5053,.1921,-3.0863;-.5977,-1.4349,2.1742;.2879,-1.2441,1.8028;-.9906,-2.0585,1.529;2.2951,1.5954,-.145;2.1101,1.3533,-1.0761;1.5001,2.0835,.1633; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0604,2.9147,.8434;-.5894,2.2316,1.1163;-.3666,3.3895,.1197;-.6152,-.605,-1.289;-.9738,-2.5784,-.5523;-1.9708,.7358,-.1972;1.7778,-.8801,.8395;2.5872,-1.4002,.9125;-1.7451,.939,1.5544;-2.4874,1.14,2.1371;2.0519,.0279,.5557;-1.3744,.0699,1.8533;-1.5461,-3.0689,.0739;-1.1766,-3.96,.1074;.0899,-1.2857,-1.3898;.6647,-1.1878,-.6022;-1.9303,.5891,-1.1679;-2.7567,.1414,-1.388;1.713,.6071,-2.7236;1.1695,-.1349,-2.3851;2.5053,.1921,-3.0863;-.5977,-1.4349,2.1742;.2879,-1.2441,1.8028;-.9906,-2.0585,1.529;2.2951,1.5954,-.145;2.1101,1.3533,-1.0761;1.5001,2.0835,.1633; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF177 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6786195862 27 27 27 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) -0.0250737217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981538 0.000000 0.965148 1.543933 0.000000 4.170390 3.719211 4.242946 0.000000 5.761291 5.105716 6.036312 2.136810 0.000000 3.155366 2.422987 3.117102 2.197117 3.479059 0.000000 4.165426 3.919624 4.831870 3.214483 3.520341 4.211622 0.000000 5.000823 4.829333 5.682876 3.966659 4.026755 5.154488 0.964821 0.000000 2.769259 1.788374 3.156564 3.427231 4.171975 1.777776 4.028779 4.965118 0.000000 3.363686 2.415733 3.691632 4.276514 4.832215 2.424738 4.894514 5.805445 0.964831 0.000000 3.518938 3.485301 4.164145 3.304065 4.144322 4.153277 0.990034 1.566274 4.030449 4.933798 0.000000 3.342438 2.415056 3.878334 3.302468 3.600118 2.236897 3.444818 4.329029 0.991016 1.569824 3.664025 0.000000 6.243180 5.486123 6.565461 2.965652 0.979838 3.837914 4.052800 4.535626 4.277298 4.781024 4.771547 3.612210 0.000000 7.023793 6.300661 7.394042 3.677131 1.544339 4.772154 4.330129 4.622449 5.139747 5.643354 5.150455 4.396245 0.965179 0.000000 4.757327 4.371944 4.934090 0.985270 1.871972 3.123350 2.825515 3.398569 4.121348 4.996609 3.059404 3.807905 2.828224 3.316278 0.000000 4.391588 4.027232 4.747330 1.565137 2.149675 3.287858 1.847193 2.456675 3.870591 4.781010 2.177807 3.430641 2.980457 3.402769 0.980002 0.000000 3.662863 3.116580 3.456223 1.780444 3.365544 0.982504 4.465216 5.356560 2.750929 3.396572 4.375308 3.115457 3.882081 4.784168 2.765044 3.195542 0.000000 4.539425 3.916298 4.305350 2.269995 3.357752 1.545623 5.154319 6.018790 3.212091 3.673737 5.187792 3.524491 3.729465 4.642651 3.184318 3.753712 0.965298 0.000000 4.558458 4.762848 4.488960 2.991232 4.699070 4.468690 3.861572 4.244347 5.510873 6.446178 3.347232 5.546946 5.653352 6.101039 2.827699 2.970023 3.961581 4.688130 0.000000 4.577450 4.577488 4.588533 2.146470 3.731499 3.925028 3.365051 3.805924 5.016718 5.953809 3.074618 4.947448 4.693552 5.133068 1.865575 2.131273 3.407966 4.060184 0.980041 0.000000 5.369676 5.603508 5.361924 3.688238 5.118768 5.355181 4.134190 4.304999 6.337233 7.287650 3.673851 6.282319 6.085628 6.402851 3.300910 3.385728 4.848991 5.529494 0.965191 1.543733 0.000000 4.596004 3.816053 5.248754 3.561295 2.980377 3.495763 2.780659 3.425871 2.708468 3.194069 3.432114 1.723504 2.825036 3.314019 3.632819 3.059867 4.128105 4.453641 5.787646 5.059613 6.320508 0.000000 4.274175 3.649912 4.973158 3.283787 2.986369 3.608527 1.811106 2.470547 2.993462 3.673962 2.506949 2.119552 3.111648 3.520610 3.199007 2.434909 4.135890 4.622790 5.093679 4.421037 5.557249 0.979101 0.000000 5.129133 4.328571 5.661894 3.192933 2.145245 3.427622 3.086697 3.689668 3.091150 3.583423 3.815326 2.186936 1.856561 2.381357 3.206895 2.835439 3.894327 4.058038 5.700769 4.866819 6.211877 0.979577 1.540332 0.000000 2.776948 3.211860 3.220804 3.823658 5.317215 4.351927 2.713892 3.190175 4.431905 5.318561 1.734153 4.448111 6.046368 6.555831 3.835800 3.257857 4.462381 5.401820 2.822187 3.046120 3.265774 4.788460 3.985667 5.191225 0.000000 3.213071 3.586848 3.422014 3.362685 5.024334 4.219888 2.961146 3.429859 4.685488 5.613102 2.103080 4.729758 5.852053 6.358824 3.338289 2.961641 4.113080 5.025116 1.851696 2.193841 2.354969 5.066610 4.284277 5.295394 0.979683 0.000000 1.796219 2.301394 2.278672 3.716386 5.325958 3.740758 3.052457 3.725457 3.711655 4.548196 2.164251 3.895351 5.986199 6.609948 3.968914 3.461977 3.971495 4.929339 3.249435 3.394748 3.892025 4.563263 3.902621 5.022427 0.982452 1.562438 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9358,2.3639,.0345;-.9589,2.3959,.1243;-2.2703,2.3992,.9391;.3795,-.9046,1.1958;2.2909,-1.5268,.4711;.5374,1.2412,1.6405;-.1367,-.81,-1.9756;-.2043,-1.4564,-2.6887;.8207,2.3738,.2998;1.2973,3.2021,.4334;-1.0625,-.5379,-1.7543;1.3431,1.8463,-.3566;3.1937,-1.1849,.3033;3.6472,-1.8932,-.1702;.4361,-1.7155,.639;.28,-1.4146,-.2806;.3082,.5177,2.2644;1.0551,.4667,2.8738;-2.3531,-2.0889,.9165;-1.374,-2.1004,.8753;-2.6294,-2.9362,.5458;2.1044,.7482,-1.4453;1.3217,.2367,-1.7355;2.589,.123,-.8674;-2.5936,-.0979,-1.0692;-2.6067,-.7556,-.3432;-2.3875,.7623,-.6418; 0.7844035 0.6197755 0.5250483 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= 306 RedAO= T EigKep= 1.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.325297187246 -688.325297187 1 6.859533541225e+02 -2.828698341533e+03 8.537557227791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT78.400S Sat Oct 1 17:11:50 2022 -19.12959 -19.12726 -19.12541 -19.12463 -19.12421 -19.12343 -19.11838 -19.11526 -19.11228 -1.02826 -1.02080 -1.01637 -1.01469 -1.01166 -1.00833 -0.99838 -0.99587 -0.99078 -0.54307 -0.53857 -0.53473 -0.53319 -0.53086 -0.52832 -0.52676 -0.52347 -0.52252 -0.43675 -0.43067 -0.41404 -0.40822 -0.40121 -0.39164 -0.39093 -0.38728 -0.37073 -0.33070 -0.32840 -0.32565 -0.32341 -0.32304 -0.32127 -0.31956 -0.31692 -0.31444 0.00335 0.04047 0.04128 0.05196 0.06996 0.07378 0.09511 0.10391 0.10533 0.11989 0.12499 0.13179 0.13699 0.14104 0.14629 0.15332 0.15477 0.16653 0.17351 0.18395 0.18663 0.19012 0.19198 0.19662 0.20429 0.21788 0.22075 0.22427 0.23247 0.23627 0.23875 0.25421 0.25535 0.25621 0.26409 0.27561 0.27863 0.27934 0.28273 0.28965 0.30103 0.30360 0.30999 0.33962 0.35654 0.36211 0.37135 0.38342 0.41170 0.43623 0.44249 0.44724 0.47580 0.50161 0.50821 0.51859 0.52664 0.53763 0.55180 0.55486 0.56050 0.57945 0.58111 0.59091 0.60020 0.61968 0.62834 0.64484 0.65760 0.67524 0.67942 0.69045 0.93338 0.94580 0.95060 0.95715 0.97706 0.98244 0.99860 1.00409 1.01121 1.03022 1.03806 1.04505 1.05249 1.06041 1.06877 1.07311 1.08056 1.08184 1.09244 1.09406 1.09499 1.09984 1.11210 1.12540 1.13621 1.14172 1.19550 1.23753 1.24638 1.25758 1.27017 1.27819 1.28073 1.28873 1.30750 1.31890 1.33216 1.33377 1.35464 1.35714 1.37701 1.38477 1.38617 1.41752 1.42467 1.44023 1.45754 1.46187 1.47338 1.48747 1.50757 1.53122 1.55110 1.57280 1.58339 1.59871 1.61814 1.62758 1.64746 1.65636 1.67331 1.68545 1.68939 1.71605 1.72913 1.74269 1.75024 1.77116 1.78171 1.79331 1.81820 1.84497 2.02622 2.03017 2.03592 2.03709 2.04472 2.06342 2.20730 2.22840 2.27103 2.28160 2.30261 2.32034 2.35479 2.36101 2.40643 2.42716 2.44406 2.45215 2.55713 2.56731 2.56998 2.58764 2.61082 2.61434 2.67973 2.70475 2.70903 2.72774 2.74565 2.74869 2.77044 2.78068 2.81335 2.82534 2.84849 2.86747 3.07134 3.07614 3.08275 3.09102 3.09973 3.10155 3.10439 3.11784 3.12209 3.13178 3.13744 3.14360 3.14882 3.16326 3.17063 3.17966 3.18793 3.21417 3.28140 3.29786 3.31135 3.31490 3.32241 3.32978 3.35005 3.36514 3.37928 3.68411 3.69832 3.70781 3.71322 3.72300 3.74832 3.76111 3.76965 3.79639 3.89784 3.91476 3.91875 3.92179 3.92786 3.93324 3.94162 3.95595 3.97951 5.00268 5.00517 5.01255 5.02045 5.02549 5.03128 5.04472 5.05774 5.20746 5.33155 5.38127 5.39790 5.41729 5.43707 5.44901 5.46360 5.47694 5.49975 5.63885 5.66347 5.67111 5.67441 5.68715 5.70459 5.71324 5.74260 5.78124 49.85621 49.88395 49.89599 49.90124 49.90802 49.93846 49.94702 49.94882 49.97396 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 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 -0.719030 0.407756 0.303565 0.432555 0.392170 0.404318 -0.777872 0.342312 -0.775151 0.348181 0.416673 0.421051 -0.731885 0.324964 -0.806751 0.406672 -0.729050 0.318996 -0.723975 0.392070 0.316877 -0.753672 0.382977 0.388816 -0.816589 0.400642 0.433382 -0.00000 3.6233 -2.0014 0.7882 4.2137 -73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955 -13.2082 15.0075 -1.7993 3.6528 0.7221 18.1955 29.8868 -11.1121 -0.5003 16.2864 -27.9716 17.4895 13.3076 -7.1685 2.0368 0.7320 -1477.9547 -764.6323 -554.7306 -51.4143 -81.4034 135.9313 89.5382 70.3895 75.8004 -271.0405 -389.9908 -246.9494 90.3095 -12.6512 -20.4195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF177 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3252972 RMSD=1.028e-09 Dipole=-0.6939444,-1.483912,-0.2543621 Quadrupole=8.2712646,0.1516421,-8.4229067,-14.2853244,-4.6783906,2.5250997 PG=C01 [X(H18O9)] 0 0.0603749102 2.9147454226 0.8433845244 0 -0.5894450187 2.2316080438 1.116284953 0 -0.3666008721 3.3895465707 0.1196673741 0 -0.6151822372 -0.6049953647 -1.2890315211 0 -0.9738388051 -2.5784389361 -0.5522539724 0 -1.9707668327 0.7357623949 -0.1972064992 0 1.7777978342 -0.8801483815 0.8395455113 0 2.5871841606 -1.4001921757 0.9125341655 0 -1.7450793592 0.9390079156 1.5544339422 0 -2.487357183 1.1400069734 2.1371184096 0 2.0518808263 0.0278646815 0.5557195694 0 -1.3744196965 0.0698769052 1.8533241325 0 -1.5460767803 -3.0689374023 0.0738750622 0 -1.1766361007 -3.9599804113 0.1074427535 0 0.0899393805 -1.2857282837 -1.3898425293 0 0.6647149179 -1.1878444715 -0.6021520193 0 -1.9302862874 0.5890731399 -1.167854383 0 -2.7566717548 0.1413959529 -1.388018128 0 1.7130086148 0.607085996 -2.7235532871 0 1.1694830263 -0.1348585239 -2.3850578307 0 2.5053082106 0.1920692926 -3.0863430959 0 -0.597723876 -1.4348690897 2.1741787834 0 0.2878921512 -1.2441486547 1.8027632621 0 -0.9905582147 -2.0585344897 1.5289705938 0 2.2950919436 1.5954055843 -0.1449596754 0 2.1101261251 1.3533182265 -1.0760662101 0 1.5001117404 2.0834723657 0.1632769109 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0604,2.9147,.8434;-.5894,2.2316,1.1163;-.3666,3.3895,.1197;-.6152,-.605,-1.289;-.9738,-2.5784,-.5523;-1.9708,.7358,-.1972;1.7778,-.8801,.8395;2.5872,-1.4002,.9125;-1.7451,.939,1.5544;-2.4874,1.14,2.1371;2.0519,.0279,.5557;-1.3744,.0699,1.8533;-1.5461,-3.0689,.0739;-1.1766,-3.96,.1074;.0899,-1.2857,-1.3898;.6647,-1.1878,-.6022;-1.9303,.5891,-1.1679;-2.7567,.1414,-1.388;1.713,.6071,-2.7236;1.1695,-.1349,-2.3851;2.5053,.1921,-3.0863;-.5977,-1.4349,2.1742;.2879,-1.2441,1.8028;-.9906,-2.0585,1.529;2.2951,1.5954,-.145;2.1101,1.3533,-1.0761;1.5001,2.0835,.1633; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF177 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6786195862 27 27 27 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) -0.0250737217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981538 0.000000 0.965148 1.543933 0.000000 4.170390 3.719211 4.242946 0.000000 5.761291 5.105716 6.036312 2.136810 0.000000 3.155366 2.422987 3.117102 2.197117 3.479059 0.000000 4.165426 3.919624 4.831870 3.214483 3.520341 4.211622 0.000000 5.000823 4.829333 5.682876 3.966659 4.026755 5.154488 0.964821 0.000000 2.769259 1.788374 3.156564 3.427231 4.171975 1.777776 4.028779 4.965118 0.000000 3.363686 2.415733 3.691632 4.276514 4.832215 2.424738 4.894514 5.805445 0.964831 0.000000 3.518938 3.485301 4.164145 3.304065 4.144322 4.153277 0.990034 1.566274 4.030449 4.933798 0.000000 3.342438 2.415056 3.878334 3.302468 3.600118 2.236897 3.444818 4.329029 0.991016 1.569824 3.664025 0.000000 6.243180 5.486123 6.565461 2.965652 0.979838 3.837914 4.052800 4.535626 4.277298 4.781024 4.771547 3.612210 0.000000 7.023793 6.300661 7.394042 3.677131 1.544339 4.772154 4.330129 4.622449 5.139747 5.643354 5.150455 4.396245 0.965179 0.000000 4.757327 4.371944 4.934090 0.985270 1.871972 3.123350 2.825515 3.398569 4.121348 4.996609 3.059404 3.807905 2.828224 3.316278 0.000000 4.391588 4.027232 4.747330 1.565137 2.149675 3.287858 1.847193 2.456675 3.870591 4.781010 2.177807 3.430641 2.980457 3.402769 0.980002 0.000000 3.662863 3.116580 3.456223 1.780444 3.365544 0.982504 4.465216 5.356560 2.750929 3.396572 4.375308 3.115457 3.882081 4.784168 2.765044 3.195542 0.000000 4.539425 3.916298 4.305350 2.269995 3.357752 1.545623 5.154319 6.018790 3.212091 3.673737 5.187792 3.524491 3.729465 4.642651 3.184318 3.753712 0.965298 0.000000 4.558458 4.762848 4.488960 2.991232 4.699070 4.468690 3.861572 4.244347 5.510873 6.446178 3.347232 5.546946 5.653352 6.101039 2.827699 2.970023 3.961581 4.688130 0.000000 4.577450 4.577488 4.588533 2.146470 3.731499 3.925028 3.365051 3.805924 5.016718 5.953809 3.074618 4.947448 4.693552 5.133068 1.865575 2.131273 3.407966 4.060184 0.980041 0.000000 5.369676 5.603508 5.361924 3.688238 5.118768 5.355181 4.134190 4.304999 6.337233 7.287650 3.673851 6.282319 6.085628 6.402851 3.300910 3.385728 4.848991 5.529494 0.965191 1.543733 0.000000 4.596004 3.816053 5.248754 3.561295 2.980377 3.495763 2.780659 3.425871 2.708468 3.194069 3.432114 1.723504 2.825036 3.314019 3.632819 3.059867 4.128105 4.453641 5.787646 5.059613 6.320508 0.000000 4.274175 3.649912 4.973158 3.283787 2.986369 3.608527 1.811106 2.470547 2.993462 3.673962 2.506949 2.119552 3.111648 3.520610 3.199007 2.434909 4.135890 4.622790 5.093679 4.421037 5.557249 0.979101 0.000000 5.129133 4.328571 5.661894 3.192933 2.145245 3.427622 3.086697 3.689668 3.091150 3.583423 3.815326 2.186936 1.856561 2.381357 3.206895 2.835439 3.894327 4.058038 5.700769 4.866819 6.211877 0.979577 1.540332 0.000000 2.776948 3.211860 3.220804 3.823658 5.317215 4.351927 2.713892 3.190175 4.431905 5.318561 1.734153 4.448111 6.046368 6.555831 3.835800 3.257857 4.462381 5.401820 2.822187 3.046120 3.265774 4.788460 3.985667 5.191225 0.000000 3.213071 3.586848 3.422014 3.362685 5.024334 4.219888 2.961146 3.429859 4.685488 5.613102 2.103080 4.729758 5.852053 6.358824 3.338289 2.961641 4.113080 5.025116 1.851696 2.193841 2.354969 5.066610 4.284277 5.295394 0.979683 0.000000 1.796219 2.301394 2.278672 3.716386 5.325958 3.740758 3.052457 3.725457 3.711655 4.548196 2.164251 3.895351 5.986199 6.609948 3.968914 3.461977 3.971495 4.929339 3.249435 3.394748 3.892025 4.563263 3.902621 5.022427 0.982452 1.562438 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9358,2.3639,.0345;-.9589,2.3959,.1243;-2.2703,2.3992,.9391;.3795,-.9046,1.1958;2.2909,-1.5268,.4711;.5374,1.2412,1.6405;-.1367,-.81,-1.9756;-.2043,-1.4564,-2.6887;.8207,2.3738,.2998;1.2973,3.2021,.4334;-1.0625,-.5379,-1.7543;1.3431,1.8463,-.3566;3.1937,-1.1849,.3033;3.6472,-1.8932,-.1702;.4361,-1.7155,.639;.28,-1.4146,-.2806;.3082,.5177,2.2644;1.0551,.4667,2.8738;-2.3531,-2.0889,.9165;-1.374,-2.1004,.8753;-2.6294,-2.9362,.5458;2.1044,.7482,-1.4453;1.3217,.2367,-1.7355;2.589,.123,-.8674;-2.5936,-.0979,-1.0692;-2.6067,-.7556,-.3432;-2.3875,.7623,-.6418; 0.7844035 0.6197755 0.5250483 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= 306 RedAO= T EigKep= 1.41D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.325297187246 -688.325297187 1 6.859533541225e+02 -2.828698341533e+03 8.537557227791e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.7963 159.03 0.0036 0.000 44 46 -0.28221 45 46 0.61988 -688.038789437 2 Singlet-A 7.8478 157.99 0.1053 0.000 43 46 0.14361 44 46 0.59190 45 46 0.29542 45 48 0.10564 3 Singlet-A 7.9214 156.52 0.0118 0.000 40 46 0.11585 41 46 -0.12539 42 46 -0.31014 43 46 0.56647 44 46 -0.14128 4 Singlet-A 7.9462 156.03 0.1016 0.000 42 46 0.58663 43 46 0.31051 44 46 -0.11939 5 Singlet-A 8.0002 154.98 0.0878 0.000 39 46 -0.28295 40 46 0.59242 43 46 -0.13635 44 46 -0.10162 6 Singlet-A 8.0224 154.55 0.0451 0.000 39 46 -0.19335 41 46 0.62273 41 48 -0.10428 43 46 0.10807 7 Singlet-A 8.0659 153.71 0.0384 0.000 39 46 0.58150 40 46 0.25443 40 47 -0.11098 41 46 0.20774 8 Singlet-A 8.1141 152.80 0.0127 0.000 37 46 0.12696 37 47 0.12284 38 46 0.66206 9 Singlet-A 8.1976 151.25 0.2073 0.000 37 46 0.65793 38 46 -0.12752 38 47 0.11799 10 Singlet-A 8.8423 140.22 0.0155 0.000 40 47 0.11391 40 48 -0.10027 45 46 0.10603 45 47 0.52396 45 48 -0.29732 11 Singlet-A 8.8898 139.47 0.0341 0.000 40 48 -0.16050 41 46 0.14728 41 47 0.13596 41 48 0.32019 41 50 -0.14355 42 47 -0.12914 42 48 -0.21919 43 48 0.10607 44 47 0.16525 44 48 0.29202 45 48 -0.17039 12 Singlet-A 8.9199 139.00 0.0108 0.000 40 47 -0.16178 41 48 0.14703 42 46 -0.11285 42 47 0.27291 42 50 0.10394 44 47 0.30582 45 47 0.31309 45 48 0.25831 13 Singlet-A 8.9523 138.49 0.0060 0.000 39 46 0.10729 40 47 0.18737 41 48 -0.12016 42 47 0.12487 42 48 0.15041 44 47 0.47229 45 47 -0.23464 45 48 -0.23192 14 Singlet-A 8.9689 138.24 0.0553 0.000 39 47 0.14699 40 46 0.10029 40 47 0.18839 40 48 -0.18854 41 47 0.23677 42 47 0.11844 42 48 0.16987 43 47 -0.14426 44 47 -0.11649 44 48 0.24635 45 48 0.30348 15 Singlet-A 9.0019 137.73 0.0123 0.000 40 47 -0.16558 40 48 0.17473 42 47 0.12879 43 47 -0.24321 43 48 -0.21884 44 47 -0.10967 44 48 0.40902 45 48 -0.23779 16 Singlet-A 9.0161 137.51 0.0082 0.000 36 46 0.15982 41 47 0.14419 41 48 0.13121 42 47 0.33895 42 48 0.15027 43 47 0.24029 43 48 0.21109 44 47 -0.23913 44 48 -0.12433 45 47 -0.10379 45 48 -0.25174 17 Singlet-A 9.0625 136.81 0.0336 0.000 40 47 0.15332 40 49 0.10557 43 47 0.39406 43 48 -0.36861 44 47 -0.15255 44 48 0.17526 45 49 -0.10534 18 Singlet-A 9.0702 136.69 0.0171 0.000 39 47 0.23123 40 48 0.18590 41 47 -0.20585 41 48 -0.17456 42 47 -0.16279 43 47 0.31546 43 48 0.27141 44 48 0.21742 44 49 -0.10195 19 Singlet-A 9.1148 136.02 0.0114 0.000 37 47 -0.19357 38 46 0.12988 38 47 0.29123 38 49 0.16766 39 47 0.15875 39 48 -0.13244 40 47 -0.16160 40 49 -0.12479 41 47 0.16892 42 47 -0.19193 42 48 0.16187 43 47 0.16273 43 48 -0.21493 45 49 0.11393 20 Singlet-A 9.1215 135.92 0.0391 0.000 37 46 -0.10723 38 47 0.34397 39 47 -0.28552 40 47 0.18588 41 48 -0.21109 42 48 -0.10853 43 48 0.19521 44 48 0.16885 45 49 0.16625 PT3435S Sat Oct 1 17:19:01 2022 -19.12959 -19.12726 -19.12541 -19.12463 -19.12421 -19.12343 -19.11838 -19.11526 -19.11228 -1.02826 -1.02080 -1.01637 -1.01469 -1.01166 -1.00833 -0.99838 -0.99587 -0.99078 -0.54307 -0.53857 -0.53473 -0.53319 -0.53086 -0.52832 -0.52676 -0.52347 -0.52252 -0.43675 -0.43067 -0.41404 -0.40822 -0.40121 -0.39164 -0.39093 -0.38728 -0.37073 -0.33070 -0.32840 -0.32565 -0.32341 -0.32304 -0.32127 -0.31956 -0.31692 -0.31444 0.00335 0.04047 0.04128 0.05196 0.06996 0.07378 0.09511 0.10391 0.10533 0.11989 0.12499 0.13179 0.13699 0.14104 0.14629 0.15332 0.15477 0.16653 0.17351 0.18395 0.18663 0.19012 0.19198 0.19662 0.20429 0.21788 0.22075 0.22427 0.23247 0.23627 0.23875 0.25421 0.25535 0.25621 0.26409 0.27561 0.27863 0.27934 0.28273 0.28965 0.30103 0.30360 0.30999 0.33962 0.35654 0.36211 0.37135 0.38342 0.41170 0.43623 0.44249 0.44724 0.47580 0.50161 0.50821 0.51859 0.52664 0.53763 0.55180 0.55486 0.56050 0.57945 0.58111 0.59091 0.60020 0.61968 0.62834 0.64484 0.65760 0.67524 0.67942 0.69045 0.93338 0.94580 0.95060 0.95715 0.97706 0.98244 0.99860 1.00409 1.01121 1.03022 1.03806 1.04505 1.05249 1.06041 1.06877 1.07311 1.08056 1.08184 1.09244 1.09406 1.09499 1.09984 1.11210 1.12540 1.13621 1.14172 1.19550 1.23753 1.24638 1.25758 1.27017 1.27819 1.28073 1.28873 1.30750 1.31890 1.33216 1.33377 1.35464 1.35714 1.37701 1.38477 1.38617 1.41752 1.42467 1.44023 1.45754 1.46187 1.47338 1.48747 1.50757 1.53122 1.55110 1.57280 1.58339 1.59871 1.61814 1.62758 1.64746 1.65636 1.67331 1.68545 1.68939 1.71605 1.72913 1.74269 1.75024 1.77116 1.78171 1.79331 1.81820 1.84497 2.02622 2.03017 2.03592 2.03709 2.04472 2.06342 2.20730 2.22840 2.27103 2.28160 2.30261 2.32034 2.35479 2.36101 2.40643 2.42716 2.44406 2.45215 2.55713 2.56731 2.56998 2.58764 2.61082 2.61434 2.67973 2.70475 2.70903 2.72774 2.74565 2.74869 2.77044 2.78068 2.81335 2.82534 2.84849 2.86747 3.07134 3.07614 3.08275 3.09102 3.09973 3.10155 3.10439 3.11784 3.12209 3.13178 3.13744 3.14360 3.14882 3.16326 3.17063 3.17966 3.18793 3.21417 3.28140 3.29786 3.31135 3.31490 3.32241 3.32978 3.35005 3.36514 3.37928 3.68411 3.69832 3.70781 3.71322 3.72300 3.74832 3.76111 3.76965 3.79639 3.89784 3.91476 3.91875 3.92179 3.92786 3.93324 3.94162 3.95595 3.97951 5.00268 5.00517 5.01255 5.02045 5.02549 5.03128 5.04472 5.05774 5.20746 5.33155 5.38127 5.39790 5.41729 5.43707 5.44901 5.46360 5.47694 5.49975 5.63885 5.66347 5.67111 5.67441 5.68715 5.70459 5.71324 5.74260 5.78124 49.85621 49.88395 49.89599 49.90124 49.90802 49.93846 49.94702 49.94882 49.97396 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 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 -0.719030 0.407756 0.303565 0.432555 0.392170 0.404318 -0.777872 0.342312 -0.775151 0.348181 0.416673 0.421051 -0.731885 0.324964 -0.806751 0.406672 -0.729050 0.318996 -0.723975 0.392070 0.316877 -0.753672 0.382977 0.388816 -0.816589 0.400642 0.433382 -0.00000 3.6233 -2.0014 0.7882 4.2137 -73.7636 -45.5480 -62.3547 3.6528 0.7221 18.1955 -13.2082 15.0075 -1.7993 3.6528 0.7221 18.1955 29.8868 -11.1121 -0.5003 16.2864 -27.9716 17.4895 13.3076 -7.1685 2.0368 0.7320 -1477.9547 -764.6323 -554.7306 -51.4143 -81.4034 135.9313 89.5382 70.3895 75.8004 -271.0405 -389.9908 -246.9494 90.3095 -12.6512 -20.4195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF177 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3252972 RMSD=1.028e-09 PG=C01 [X(H18O9)] 0 0.0603749102 2.9147454226 0.8433845244 0 -0.5894450187 2.2316080438 1.116284953 0 -0.3666008721 3.3895465707 0.1196673741 0 -0.6151822372 -0.6049953647 -1.2890315211 0 -0.9738388051 -2.5784389361 -0.5522539724 0 -1.9707668327 0.7357623949 -0.1972064992 0 1.7777978342 -0.8801483815 0.8395455113 0 2.5871841606 -1.4001921757 0.9125341655 0 -1.7450793592 0.9390079156 1.5544339422 0 -2.487357183 1.1400069734 2.1371184096 0 2.0518808263 0.0278646815 0.5557195694 0 -1.3744196965 0.0698769052 1.8533241325 0 -1.5460767803 -3.0689374023 0.0738750622 0 -1.1766361007 -3.9599804113 0.1074427535 0 0.0899393805 -1.2857282837 -1.3898425293 0 0.6647149179 -1.1878444715 -0.6021520193 0 -1.9302862874 0.5890731399 -1.167854383 0 -2.7566717548 0.1413959529 -1.388018128 0 1.7130086148 0.607085996 -2.7235532871 0 1.1694830263 -0.1348585239 -2.3850578307 0 2.5053082106 0.1920692926 -3.0863430959 0 -0.597723876 -1.4348690897 2.1741787834 0 0.2878921512 -1.2441486547 1.8027632621 0 -0.9905582147 -2.0585344897 1.5289705938 0 2.2950919436 1.5954055843 -0.1449596754 0 2.1101261251 1.3533182265 -1.0760662101 0 1.5001117404 2.0834723657 0.1632769109 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0604,2.9147,.8434;-.5894,2.2316,1.1163;-.3666,3.3895,.1197;-.6152,-.605,-1.289;-.9738,-2.5784,-.5523;-1.9708,.7358,-.1972;1.7778,-.8801,.8395;2.5872,-1.4002,.9125;-1.7451,.939,1.5544;-2.4874,1.14,2.1371;2.0519,.0279,.5557;-1.3744,.0699,1.8533;-1.5461,-3.0689,.0739;-1.1766,-3.96,.1074;.0899,-1.2857,-1.3898;.6647,-1.1878,-.6022;-1.9303,.5891,-1.1679;-2.7567,.1414,-1.388;1.713,.6071,-2.7236;1.1695,-.1349,-2.3851;2.5053,.1921,-3.0863;-.5977,-1.4349,2.1742;.2879,-1.2441,1.8028;-.9906,-2.0585,1.529;2.2951,1.5954,-.145;2.1101,1.3533,-1.0761;1.5001,2.0835,.1633; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF177 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 600.6786195862 27 27 27 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) -0.0250737217 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981538 0.000000 0.965148 1.543933 0.000000 4.170390 3.719211 4.242946 0.000000 5.761291 5.105716 6.036312 2.136810 0.000000 3.155366 2.422987 3.117102 2.197117 3.479059 0.000000 4.165426 3.919624 4.831870 3.214483 3.520341 4.211622 0.000000 5.000823 4.829333 5.682876 3.966659 4.026755 5.154488 0.964821 0.000000 2.769259 1.788374 3.156564 3.427231 4.171975 1.777776 4.028779 4.965118 0.000000 3.363686 2.415733 3.691632 4.276514 4.832215 2.424738 4.894514 5.805445 0.964831 0.000000 3.518938 3.485301 4.164145 3.304065 4.144322 4.153277 0.990034 1.566274 4.030449 4.933798 0.000000 3.342438 2.415056 3.878334 3.302468 3.600118 2.236897 3.444818 4.329029 0.991016 1.569824 3.664025 0.000000 6.243180 5.486123 6.565461 2.965652 0.979838 3.837914 4.052800 4.535626 4.277298 4.781024 4.771547 3.612210 0.000000 7.023793 6.300661 7.394042 3.677131 1.544339 4.772154 4.330129 4.622449 5.139747 5.643354 5.150455 4.396245 0.965179 0.000000 4.757327 4.371944 4.934090 0.985270 1.871972 3.123350 2.825515 3.398569 4.121348 4.996609 3.059404 3.807905 2.828224 3.316278 0.000000 4.391588 4.027232 4.747330 1.565137 2.149675 3.287858 1.847193 2.456675 3.870591 4.781010 2.177807 3.430641 2.980457 3.402769 0.980002 0.000000 3.662863 3.116580 3.456223 1.780444 3.365544 0.982504 4.465216 5.356560 2.750929 3.396572 4.375308 3.115457 3.882081 4.784168 2.765044 3.195542 0.000000 4.539425 3.916298 4.305350 2.269995 3.357752 1.545623 5.154319 6.018790 3.212091 3.673737 5.187792 3.524491 3.729465 4.642651 3.184318 3.753712 0.965298 0.000000 4.558458 4.762848 4.488960 2.991232 4.699070 4.468690 3.861572 4.244347 5.510873 6.446178 3.347232 5.546946 5.653352 6.101039 2.827699 2.970023 3.961581 4.688130 0.000000 4.577450 4.577488 4.588533 2.146470 3.731499 3.925028 3.365051 3.805924 5.016718 5.953809 3.074618 4.947448 4.693552 5.133068 1.865575 2.131273 3.407966 4.060184 0.980041 0.000000 5.369676 5.603508 5.361924 3.688238 5.118768 5.355181 4.134190 4.304999 6.337233 7.287650 3.673851 6.282319 6.085628 6.402851 3.300910 3.385728 4.848991 5.529494 0.965191 1.543733 0.000000 4.596004 3.816053 5.248754 3.561295 2.980377 3.495763 2.780659 3.425871 2.708468 3.194069 3.432114 1.723504 2.825036 3.314019 3.632819 3.059867 4.128105 4.453641 5.787646 5.059613 6.320508 0.000000 4.274175 3.649912 4.973158 3.283787 2.986369 3.608527 1.811106 2.470547 2.993462 3.673962 2.506949 2.119552 3.111648 3.520610 3.199007 2.434909 4.135890 4.622790 5.093679 4.421037 5.557249 0.979101 0.000000 5.129133 4.328571 5.661894 3.192933 2.145245 3.427622 3.086697 3.689668 3.091150 3.583423 3.815326 2.186936 1.856561 2.381357 3.206895 2.835439 3.894327 4.058038 5.700769 4.866819 6.211877 0.979577 1.540332 0.000000 2.776948 3.211860 3.220804 3.823658 5.317215 4.351927 2.713892 3.190175 4.431905 5.318561 1.734153 4.448111 6.046368 6.555831 3.835800 3.257857 4.462381 5.401820 2.822187 3.046120 3.265774 4.788460 3.985667 5.191225 0.000000 3.213071 3.586848 3.422014 3.362685 5.024334 4.219888 2.961146 3.429859 4.685488 5.613102 2.103080 4.729758 5.852053 6.358824 3.338289 2.961641 4.113080 5.025116 1.851696 2.193841 2.354969 5.066610 4.284277 5.295394 0.979683 0.000000 1.796219 2.301394 2.278672 3.716386 5.325958 3.740758 3.052457 3.725457 3.711655 4.548196 2.164251 3.895351 5.986199 6.609948 3.968914 3.461977 3.971495 4.929339 3.249435 3.394748 3.892025 4.563263 3.902621 5.022427 0.982452 1.562438 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9358,2.3639,.0345;-.9589,2.3959,.1243;-2.2703,2.3992,.9391;.3795,-.9046,1.1958;2.2909,-1.5268,.4711;.5374,1.2412,1.6405;-.1367,-.81,-1.9756;-.2043,-1.4564,-2.6887;.8207,2.3738,.2998;1.2973,3.2021,.4334;-1.0625,-.5379,-1.7543;1.3431,1.8463,-.3566;3.1937,-1.1849,.3033;3.6472,-1.8932,-.1702;.4361,-1.7155,.639;.28,-1.4146,-.2806;.3082,.5177,2.2644;1.0551,.4667,2.8738;-2.3531,-2.0889,.9165;-1.374,-2.1004,.8753;-2.6294,-2.9362,.5458;2.1044,.7482,-1.4453;1.3217,.2367,-1.7355;2.589,.123,-.8674;-2.5936,-.0979,-1.0692;-2.6067,-.7556,-.3432;-2.3875,.7623,-.6418; 0.7844035 0.6197755 0.5250483 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= 513 RedAO= T EigKep= 8.85D-05 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.332388564651 -688.350002260669 -0.017613696017 -688.350081717723 -0.000079457055 -688.350097522759 -0.000015805036 -688.350105984648 -0.000008461889 -688.350106041851 -0.000000057203 -688.350106056073 -0.000000014222 -688.350106056367 -0.000000000294 -688.350106056 8 6.858923689610e+02 -2.828894942886e+03 8.539885004244e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1092.300S Sat Oct 1 17:21:18 2022 -19.12928 -19.12685 -19.12510 -19.12434 -19.12390 -19.12331 -19.11800 -19.11513 -19.11208 -1.02725 -1.01981 -1.01523 -1.01355 -1.01055 -1.00725 -0.99709 -0.99482 -0.98960 -0.54204 -0.53740 -0.53343 -0.53217 -0.52963 -0.52720 -0.52550 -0.52228 -0.52142 -0.43672 -0.43062 -0.41418 -0.40839 -0.40136 -0.39189 -0.39114 -0.38729 -0.37092 -0.33094 -0.32863 -0.32583 -0.32363 -0.32324 -0.32152 -0.31975 -0.31699 -0.31460 0.00242 0.03872 0.03987 0.05057 0.06817 0.07199 0.09414 0.10266 0.10428 0.11844 0.12402 0.13066 0.13526 0.13979 0.14516 0.15205 0.15297 0.16497 0.17163 0.18125 0.18498 0.18597 0.18958 0.19421 0.20144 0.21334 0.21744 0.22092 0.22795 0.23120 0.23376 0.25023 0.25084 0.25330 0.26101 0.27040 0.27591 0.27626 0.28012 0.28470 0.29757 0.30044 0.30435 0.32460 0.34641 0.34975 0.35885 0.36703 0.38870 0.41014 0.42509 0.43033 0.45369 0.47379 0.48632 0.49757 0.50526 0.51020 0.51678 0.52145 0.53204 0.53375 0.54100 0.55421 0.55880 0.56387 0.57323 0.57770 0.58606 0.59640 0.61683 0.62450 0.63604 0.63879 0.65258 0.65466 0.66864 0.67263 0.68453 0.69574 0.70994 0.72645 0.72781 0.74088 0.75451 0.76502 0.76751 0.77784 0.79119 0.80362 0.80790 0.82442 0.82746 0.83357 0.84842 0.85863 0.86231 0.86970 0.87785 0.88882 0.89326 0.90556 0.91746 0.92243 0.92415 0.92923 0.94178 0.95171 0.96621 0.97376 0.98193 0.99226 0.99723 1.00207 1.00947 1.02441 1.02586 1.03144 1.03795 1.04289 1.04726 1.05542 1.06029 1.06845 1.07202 1.08923 1.10103 1.10146 1.10930 1.11703 1.12168 1.12345 1.12885 1.13923 1.15084 1.15213 1.17925 1.17974 1.19137 1.19527 1.20194 1.21084 1.22205 1.23786 1.25859 1.26142 1.27735 1.29083 1.29820 1.30953 1.31800 1.33022 1.34046 1.35251 1.36253 1.37660 1.38682 1.40055 1.41815 1.42631 1.43206 1.44823 1.45868 1.46330 1.47680 1.48294 1.49464 1.50949 1.54631 1.55269 1.55639 1.58368 1.58539 1.60024 1.61282 1.61911 1.62794 1.63542 1.64167 1.66538 1.68136 1.71127 1.73279 1.77509 1.80425 1.81223 1.86048 1.86341 1.87498 1.90412 1.92092 1.95287 2.01305 2.02729 2.08438 2.09558 2.10934 2.15723 2.17266 2.20728 2.21266 2.24669 2.30249 2.32906 2.35085 2.35894 2.37832 2.68421 2.69457 2.72647 2.73528 2.73899 2.75326 2.76430 2.77726 2.79273 2.80623 2.82757 2.84360 2.86395 2.88760 2.91782 2.94541 2.97691 3.00679 3.10684 3.12516 3.12996 3.13917 3.16210 3.16960 3.18346 3.20459 3.21619 3.24307 3.24949 3.25900 3.27287 3.28664 3.29471 3.30280 3.32422 3.33576 3.34355 3.35158 3.36420 3.37291 3.39137 3.39376 3.41081 3.42441 3.43628 3.44758 3.45220 3.46376 3.47713 3.49302 3.50124 3.50680 3.51492 3.51770 3.53922 3.54733 3.55811 3.57075 3.59560 3.60143 3.62127 3.64452 3.79286 3.80401 3.81436 3.82013 3.83359 3.85261 3.87525 3.91040 3.95021 3.97138 4.01441 4.02253 4.02913 4.03625 4.05600 4.08214 4.10721 4.13159 4.14190 4.14877 4.17338 4.18126 4.19699 4.21408 4.22724 4.24743 4.25877 4.27548 4.31369 4.31755 4.33430 4.34879 4.35924 4.38312 4.39199 4.41051 4.45321 4.63376 4.63673 4.64467 4.65278 4.65793 4.66471 4.74947 4.75636 4.80947 4.82184 4.83849 4.86293 4.87468 4.88611 4.90170 4.90906 4.94484 5.00466 5.01802 5.02351 5.02759 5.05188 5.05675 5.06183 5.07854 5.14013 5.14426 5.15754 5.17367 5.18635 5.19324 5.19664 5.21038 5.24160 5.24654 5.25564 5.27345 5.28128 5.29215 5.29826 5.31162 5.31540 5.32152 5.33202 5.35062 5.35612 5.36723 5.38164 5.38896 5.39650 5.40523 5.40851 5.42141 5.43071 5.43869 5.45023 5.45852 5.48760 5.49170 5.51342 5.54982 5.55794 5.57373 5.57886 5.58473 5.58932 5.59339 5.59529 5.60791 5.61109 5.61613 5.63081 5.65780 5.67045 5.67790 5.69067 5.71293 5.73699 5.74414 5.74808 5.76087 5.78908 5.81194 5.83516 5.85961 5.89771 5.90790 5.93596 5.96898 5.98407 6.92902 6.93577 6.95583 6.95741 6.97130 6.98273 6.99594 7.00708 7.00836 7.01334 7.01624 7.04592 7.04986 7.06650 7.08838 7.09680 7.11458 7.15640 14.35308 14.35690 14.37376 14.37525 14.38116 14.38333 14.38801 14.39323 14.39798 14.40014 14.40730 14.40809 14.41373 14.41589 14.42244 14.42630 14.43178 14.43468 14.44578 14.45377 14.46247 14.46679 14.47341 14.48043 14.51538 14.52299 14.56242 14.66714 14.67529 14.67959 14.68383 14.68452 14.69296 14.69756 14.71205 14.83540 15.05335 15.06002 15.06514 15.07014 15.07303 15.07513 15.07728 15.07857 15.08608 49.99365 50.00993 50.01851 50.02625 50.03681 50.04810 50.07585 50.08524 50.08968 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 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 -0.758841 0.460541 0.286903 0.518156 0.464045 0.470464 -0.777097 0.289522 -0.785869 0.301584 0.479874 0.486666 -0.765317 0.294366 -0.940710 0.458512 -0.784206 0.294619 -0.757852 0.460433 0.291038 -0.832184 0.419171 0.413473 -0.913891 0.434690 0.491909 -0.00000 3.4815 -1.8445 0.7423 4.0092 -72.3786 -45.4911 -61.5936 3.6587 0.7363 17.4833 -12.5575 14.3300 -1.7725 3.6587 0.7363 17.4833 29.3433 -9.9967 -0.6459 15.6968 -26.7007 16.8891 12.4037 -7.1456 1.3629 0.7891 -1455.7934 -763.9174 -550.6905 -48.7504 -78.0434 133.0842 86.8933 68.3143 73.4004 -270.1835 -383.6902 -246.2047 86.5593 -12.2199 -19.4850 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF177 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3501061 RMSD=8.313e-09 Dipole=-0.6766791,-1.4076402,-0.2207117 Quadrupole=8.0373229,0.0575421,-8.0948651,-13.6517758,-4.5615656,2.370593 PG=C01 [X(H18O9)] 0 0.0603749102 2.9147454226 0.8433845244 0 -0.5894450187 2.2316080438 1.116284953 0 -0.3666008721 3.3895465707 0.1196673741 0 -0.6151822372 -0.6049953647 -1.2890315211 0 -0.9738388051 -2.5784389361 -0.5522539724 0 -1.9707668327 0.7357623949 -0.1972064992 0 1.7777978342 -0.8801483815 0.8395455113 0 2.5871841606 -1.4001921757 0.9125341655 0 -1.7450793592 0.9390079156 1.5544339422 0 -2.487357183 1.1400069734 2.1371184096 0 2.0518808263 0.0278646815 0.5557195694 0 -1.3744196965 0.0698769052 1.8533241325 0 -1.5460767803 -3.0689374023 0.0738750622 0 -1.1766361007 -3.9599804113 0.1074427535 0 0.0899393805 -1.2857282837 -1.3898425293 0 0.6647149179 -1.1878444715 -0.6021520193 0 -1.9302862874 0.5890731399 -1.167854383 0 -2.7566717548 0.1413959529 -1.388018128 0 1.7130086148 0.607085996 -2.7235532871 0 1.1694830263 -0.1348585239 -2.3850578307 0 2.5053082106 0.1920692926 -3.0863430959 0 -0.597723876 -1.4348690897 2.1741787834 0 0.2878921512 -1.2441486547 1.8027632621 0 -0.9905582147 -2.0585344897 1.5289705938 0 2.2950919436 1.5954055843 -0.1449596754 0 2.1101261251 1.3533182265 -1.0760662101 0 1.5001117404 2.0834723657 0.1632769109