Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization basicity/ CONF99 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1052,-1.5925,-1.1745;-2.4091,-.6648,-1.3197;-2.7924,-1.9908,-.6305;2.3237,.2749,.1256;-.5854,.8019,2.7326;1.4615,-4.0633,1.0416;-.9354,2.3298,-.2026;-1.0393,3.2591,.0267;1.953,-.2325,-.6805;1.1572,-.7862,-.2975;-.6803,1.8657,.6268;1.5366,.4851,-1.2974;-.0799,.8559,1.9149;-.1441,-.0291,1.4926;2.6421,1.0535,1.4328;1.734,1.079,1.7981;.613,-3.8165,1.4245;.8089,-3.6669,2.3558;.0139,-1.4053,.3882;-.7832,-1.4996,-.203;.2193,-2.297,.762;-2.908,.9635,-1.5338;-3.7193,1.0361,-1.021;-2.2515,1.4925,-1.0359;.8647,1.5757,-2.0755;.2209,1.9428,-1.4248;.3194,1.1603,-2.7535;2.8273,1.9631,1.1728; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228871/Gau-32002.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228871/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF99 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 7 7 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 24 26 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 27 0.987 0.9627 1.6432 1.7164 1.0221 1.5545 0.9629 0.9631 0.9627 0.9841 1.7685 1.7264 1.0423 1.0339 1.4699 1.7434 1.4987 0.9827 1.8312 1.7716 0.9792 0.964 0.9633 1.7038 0.9969 0.9884 0.9625 0.9792 0.9862 0.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 8 11 11 24 4 4 10 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 2 2 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 11 24 26 24 26 26 10 12 12 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 23 24 24 26 27 27 104.6076 106.3496 105.2806 106.4079 119.2705 117.2119 111.5135 108.4984 93.3657 104.5206 105.792 106.2883 118.6259 106.2738 125.524 100.4593 102.9101 98.4566 164.0832 97.86 106.5697 104.7245 159.927 104.1801 106.1085 106.5203 91.8904 112.6554 113.2508 111.8324 118.9217 107.7556 104.4844 104.7226 104.6863 102.7685 107.7632 104.783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 7 9 1 17 7 7 1 9 9 7 9 1 17 7 7 2 4 10 11 12 20 21 24 26 2 4 10 11 12 20 21 24 26 22 15 19 13 25 19 19 22 25 22 15 19 13 25 19 19 22 25 4 7 7 1 1 7 3 6 1 4 7 7 1 1 7 3 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.6011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.481 174.1602 173.9551 178.5591 177.8035 181.569 175.3232 172.128 180.9527 174.1158 186.2192 172.1893 174.6886 179.8037 179.7717 183.9236 184.383 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 3 3 20 20 8 8 8 24 24 24 26 26 26 8 8 11 11 26 26 8 8 11 11 24 24 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 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 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 10 14 21 10 14 21 23 24 23 24 5 14 16 5 14 16 5 14 16 2 23 2 23 2 23 12 27 12 27 12 27 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 -68.5498 32.5181 165.1274 -178.9672 -77.8993 54.71 2.5 112.0912 -108.2642 1.3271 59.484 174.0489 -85.6908 -75.5917 38.9731 139.2334 -174.0172 -59.4524 40.8079 -165.9164 -56.2723 -39.8694 69.7747 70.646 -179.7098 130.5711 -118.8995 9.7892 120.3186 -103.351 7.1784 -30.9425 -137.795 78.8369 -28.0156 31.3929 144.6619 -89.9722 -78.2909 34.978 160.344 -57.6211 -167.3665 51.6806 -58.0648 179.1966 55.0433 -49.8571 156.6943 -63.1703 39.6781 17.5182 -97.8479 135.5192 -4.9081 104.6001 -12.4999 -117.8877 113.0602 97.8109 -7.5769 -136.629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 611.2603932812 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.65D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 57 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00055 0.00067 0.00118 0.00166 0.00274 0.00322 0.00490 0.00582 0.00688 0.00733 0.00927 0.00999 0.01082 0.01115 0.01229 0.01307 0.01482 0.01769 0.01867 0.02050 0.02206 0.02326 0.02748 0.03008 0.03294 0.03430 0.03591 0.03945 0.04099 0.04382 0.04811 0.04970 0.05558 0.05712 0.05958 0.06122 0.06323 0.06416 0.06744 0.07065 0.07097 0.07483 0.07621 0.07748 0.07919 0.08204 0.08574 0.08704 0.09357 0.09704 0.10022 0.10586 0.10796 0.11510 0.12531 0.15097 0.15801 0.18001 0.35901 0.37574 0.40852 0.46020 0.46687 0.47836 0.48852 0.49162 0.49480 0.50017 0.51189 0.54616 0.54651 0.54782 0.54839 0.54892 0.55007 0.55072 0.57984 -1.65994543e-09 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.86314 1.82381 3.24302 3.32968 1.92453 2.98882 1.82391 1.82597 1.82388 1.86129 3.37469 3.31638 1.95080 1.93849 2.86614 3.33283 2.91328 1.85860 3.41015 3.38510 1.85756 1.82577 1.82586 3.31164 1.87191 1.86175 1.82384 1.85418 1.86344 1.82587 1.83793 1.88657 1.91974 1.86136 2.12454 2.07875 1.97156 1.90872 1.49721 1.83866 1.85654 1.85376 2.07941 1.86128 2.17074 1.81098 1.71513 1.77793 2.86005 1.69803 1.93457 1.84655 2.78203 1.82810 1.91877 1.93606 1.55441 1.94254 1.98112 1.96234 2.12350 1.88084 1.92458 1.86691 1.83786 1.78621 1.93018 1.84333 3.07502 3.02787 3.04389 3.01947 3.13112 3.05888 3.15997 3.03040 3.06976 3.09834 3.00640 3.21246 3.03057 3.04442 3.17748 3.14357 3.24486 3.28359 -1.20757 0.47322 2.88419 3.07997 -1.52243 0.88855 0.08500 2.07953 -1.97786 0.01666 1.03152 3.08328 -1.39093 -1.40165 0.65010 2.45908 -2.98427 -0.93251 0.87646 -2.90640 -0.84924 -0.61675 1.44041 1.27039 -2.95564 2.20141 -2.09091 0.07823 2.06909 -1.89255 0.09831 -0.58729 -2.48489 1.33517 -0.56243 0.51642 2.48383 -1.63858 -1.41862 0.54880 2.70957 -0.98907 -2.93595 0.93778 -1.00909 3.11188 0.90196 -0.87304 2.56319 -1.37991 0.47069 0.33800 -1.62938 2.38526 0.15022 2.14236 -0.28137 -2.09233 1.88020 1.72814 -0.08282 -2.39348 0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00007 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00001 0.00012 -0.00004 -0.00005 0.00000 -0.00017 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00003 -0.00000 -0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00004 0.00004 0.00003 0.00000 -0.00000 0.00006 -0.00008 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00017 0.00001 -0.00008 -0.00005 0.00001 -0.00001 0.00002 -0.00000 0.00004 0.00000 -0.00001 0.00011 0.00003 0.00002 0.00001 0.00003 -0.00006 0.00006 0.00002 -0.00006 0.00003 0.00002 0.00007 0.00005 -0.00000 -0.00019 -0.00001 0.00001 0.00009 0.00061 0.00062 0.00040 0.00071 0.00072 0.00050 -0.00074 -0.00073 -0.00066 -0.00065 -0.00017 -0.00011 -0.00011 -0.00006 -0.00001 -0.00001 -0.00008 -0.00003 -0.00003 0.00047 0.00050 0.00040 0.00043 0.00043 0.00045 0.00013 0.00012 0.00010 0.00010 0.00014 0.00013 -0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00008 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-0.00005 0.00002 -0.00008 -0.00001 -0.00005 -0.00000 -0.00001 -0.00005 -0.00000 -0.00001 0.00008 0.00013 0.00012 -0.00005 0.00007 -0.00006 0.00006 -0.00005 0.00007 -0.00002 -0.00003 -0.00020 -0.00021 -0.00015 -0.00017 0.00008 0.00006 0.00003 0.00001 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00013 0.00018 0.00012 0.00017 -0.00001 -0.00002 -0.00000 -0.00007 -0.00011 -0.00011 0.00005 0.00011 0.00008 0.00001 0.00006 -0.00001 -0.00004 -0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00011 0.00002 -0.00008 -0.00000 0.00000 0.00000 0.00001 0.00004 -0.00011 -0.00000 0.00001 0.00003 -0.00004 -0.00003 -0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00000 -0.00008 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00007 0.00013 -0.00005 0.00008 -0.00011 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 0.00006 -0.00010 0.00001 0.00005 -0.00000 0.00005 0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00005 0.00012 0.00005 -0.00007 -0.00005 0.00001 0.00005 0.00006 0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00007 0.00001 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00005 0.00007 0.00006 -0.00010 -0.00002 -0.00008 -0.00001 0.00011 -0.00004 0.00056 0.00052 0.00038 0.00060 0.00056 0.00042 -0.00079 -0.00070 -0.00075 -0.00066 -0.00022 -0.00011 -0.00012 -0.00011 -0.00001 -0.00002 -0.00000 0.00010 0.00009 0.00042 0.00057 0.00034 0.00049 0.00038 0.00052 0.00011 0.00009 -0.00010 -0.00011 -0.00002 -0.00003 0.00005 0.00003 0.00004 0.00002 -0.00003 -0.00011 0.00004 -0.00002 -0.00010 0.00005 0.00012 0.00015 0.00010 0.00014 -0.00013 -0.00021 -0.00012 -0.00012 -0.00019 -0.00015 0.00012 0.00002 0.00012 0.00010 0.00016 -0.00018 -0.00012 0.00002 -0.00014 -0.00008 0.00005 1.86315 1.82382 3.24306 3.32956 1.92455 2.98874 1.82391 1.82597 1.82388 1.86130 3.37473 3.31627 1.95079 1.93850 2.86618 3.33278 2.91325 1.85859 3.41009 3.38509 1.85757 1.82577 1.82586 3.31156 1.87191 1.86176 1.82384 1.85418 1.86345 1.82587 1.83793 1.88658 1.91972 1.86137 2.12447 2.07888 1.97151 1.90880 1.49710 1.83866 1.85653 1.85374 2.07944 1.86131 2.17074 1.81104 1.71503 1.77794 2.86010 1.69803 1.93462 1.84655 2.78200 1.82810 1.91880 1.93607 1.55436 1.94266 1.98117 1.96228 2.12345 1.88086 1.92462 1.86697 1.83789 1.78617 1.93018 1.84332 3.07504 3.02788 3.04396 3.01948 3.13110 3.05883 3.15997 3.03039 3.06971 3.09840 3.00647 3.21252 3.03047 3.04440 3.17739 3.14356 3.24497 3.28354 -1.20700 0.47374 2.88457 3.08058 -1.52186 0.88897 0.08421 2.07882 -1.97861 0.01600 1.03130 3.08317 -1.39105 -1.40177 0.65009 2.45906 -2.98428 -0.93241 0.87655 -2.90598 -0.84867 -0.61640 1.44090 1.27076 -2.95512 2.20152 -2.09082 0.07813 2.06897 -1.89257 0.09828 -0.58724 -2.48486 1.33521 -0.56241 0.51638 2.48372 -1.63853 -1.41864 0.54870 2.70962 -0.98895 -2.93579 0.93788 -1.00896 3.11175 0.90175 -0.87316 2.56307 -1.38011 0.47054 0.33811 -1.62936 2.38539 0.15032 2.14252 -0.28154 -2.09244 1.88022 1.72799 -0.08291 -2.39343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001356 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.602171e-09 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 6 7 7 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 24 26 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 27 0.9859 0.9651 1.7161 1.762 1.0184 1.5816 0.9652 0.9663 0.9652 0.985 1.7858 1.755 1.0323 1.0258 1.5167 1.7637 1.5416 0.9835 1.8046 1.7913 0.983 0.9662 0.9662 1.7524 0.9906 0.9852 0.9651 0.9812 0.9861 0.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 8 11 11 24 4 4 10 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 2 2 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 11 24 26 24 26 26 10 12 12 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 23 24 24 26 27 27 105.3058 108.0926 109.9929 106.6481 121.7271 119.1034 112.962 109.3616 85.7837 105.3472 106.3719 106.2126 119.1415 106.6436 124.3744 103.7614 98.2695 101.868 163.8686 97.29 110.8426 105.7994 159.3985 104.7422 109.9372 110.9281 89.061 111.2992 113.5099 112.434 121.6674 107.7645 110.2701 106.966 105.3018 102.3423 110.591 105.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 9 9 7 9 1 17 7 7 1 9 9 7 9 1 17 7 2 4 10 11 12 20 21 24 26 2 4 10 11 12 20 21 24 22 15 19 13 25 19 19 22 25 22 15 19 13 25 19 19 22 4 7 7 1 1 7 3 6 1 4 7 7 1 1 7 3 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 176.1856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.4841 174.4019 173.0027 179.3998 175.2607 181.0528 173.6294 175.884 177.5219 172.2541 184.0606 173.6387 174.4324 182.056 180.1133 185.9168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 3 3 20 20 8 8 8 24 24 24 26 26 26 8 8 11 11 26 26 8 8 11 11 24 24 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 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 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 10 14 21 10 14 21 23 24 23 24 5 14 16 5 14 16 5 14 16 2 23 2 23 2 23 12 27 12 27 12 27 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 -69.1886 27.1133 165.2521 176.4694 -87.2287 50.9102 4.8701 119.148 -113.3231 0.9548 59.1017 176.6588 -79.6945 -80.3089 37.2483 140.8949 -170.9863 -53.4292 50.2175 -166.5242 -48.6579 -35.3371 82.5293 72.7878 -169.3458 126.1318 -119.8004 4.4822 118.55 -108.4351 5.6328 -33.6494 -142.3739 76.4995 -32.225 29.5885 142.3131 -93.8835 -81.2809 31.4437 155.2471 -56.6696 -168.2173 53.7308 -57.8169 178.2977 51.6784 -50.0214 146.8598 -79.0633 26.9686 19.3657 -93.3566 136.6654 8.607 122.748 -16.1211 -119.8816 107.7274 99.015 -4.7455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256279507 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1052,-1.5926,-1.1745;-2.4091,-.6648,-1.3197;-2.7924,-1.9908,-.6305;2.3237,.2749,.1256;-.5854,.8019,2.7326;1.4615,-4.0633,1.0416;-.9354,2.3298,-.2026;-1.0393,3.2591,.0267;1.953,-.2325,-.6805;1.1572,-.7862,-.2975;-.6803,1.8657,.6268;1.5366,.4851,-1.2974;-.0798,.8559,1.9149;-.1441,-.0291,1.4926;2.6421,1.0535,1.4328;1.734,1.079,1.7981;.613,-3.8165,1.4245;.8089,-3.6669,2.3558;.0139,-1.4053,.3882;-.7832,-1.4996,-.203;.2193,-2.297,.762;-2.9081,.9635,-1.5338;-3.7194,1.0361,-1.021;-2.2515,1.4925,-1.0359;.8647,1.5757,-2.0755;.2209,1.9428,-1.4248;.3194,1.1603,-2.7535;2.8273,1.9631,1.1728; 0.000000 0.987008 0.000000 0.962702 1.542806 0.000000 4.979243 5.036980 5.646192 0.000000 4.827960 4.679549 4.897042 3.941703 0.000000 4.872091 5.666320 5.018642 4.516886 5.542565 0.000000 4.206914 3.519550 4.722240 3.866832 3.327554 6.940145 0.000000 5.110499 4.368696 5.573733 4.497208 3.683135 7.803919 0.962723 0.000000 4.308407 4.429768 5.060870 1.022137 4.377532 4.228733 3.890587 4.652399 0.000000 3.473165 3.711901 4.142641 1.632632 3.839278 3.553220 3.754660 4.614490 1.042335 0.000000 4.151429 3.630502 4.573212 3.435957 2.361173 6.317620 0.984082 1.559001 3.611847 3.356020 0.000000 4.194515 4.109834 5.031350 1.639771 4.565548 5.115116 3.272964 4.010394 1.033875 1.661282 3.243915 0.000000 4.431879 4.266186 4.684101 3.052252 0.962858 5.228474 2.718185 3.203313 3.471778 3.020140 1.743436 3.615165 0.000000 3.661138 3.666490 3.920397 2.837415 1.556605 4.365365 3.010707 3.709721 3.026768 2.338971 2.151099 3.297421 0.982667 0.000000 6.028036 6.003640 6.561972 1.554491 3.488516 5.265834 4.135511 4.516027 2.568083 2.929724 3.513956 2.999941 2.771418 2.989756 0.000000 5.541935 5.470493 5.984144 1.947218 2.515841 5.204816 3.562727 3.947336 2.812773 2.864075 2.796342 3.158176 1.831220 2.201877 0.979227 0.000000 4.369176 5.157243 4.376402 4.620989 4.947487 0.963093 6.543939 7.399200 4.367159 3.527703 5.881893 5.173582 4.748905 3.862999 5.275917 5.036149 0.000000 5.025713 5.733844 4.969533 4.775540 4.696447 1.519892 6.748983 7.537194 4.724707 3.931863 5.984692 5.578001 4.630310 3.858375 5.147342 4.867289 0.963314 0.000000 2.639696 3.055531 3.042392 2.868242 3.275230 3.096389 3.898879 4.795397 2.505454 1.469865 3.352294 2.955174 2.729903 1.771576 3.747567 3.334354 2.692047 3.101326 0.000000 1.643236 2.141851 2.112073 3.593016 3.735515 3.627686 3.832497 4.771114 3.052907 2.069593 3.467623 3.243172 3.244788 2.333655 4.574654 4.121886 3.156917 3.711994 0.996919 0.000000 3.106377 3.729047 3.332122 3.383462 3.759556 2.177430 4.865302 5.744058 3.057496 2.069928 4.260895 3.703509 3.370354 2.410235 4.188797 3.842537 1.703838 2.182769 0.988447 1.603710 0.000000 2.703134 1.716398 3.091478 5.531656 4.860394 7.141041 2.744155 3.346220 5.078184 4.595241 3.231881 4.476522 4.461412 4.217090 6.293944 5.715199 6.633106 7.098237 4.224119 3.514696 5.067702 0.000000 3.088490 2.167691 3.189661 6.197806 4.895555 7.556428 3.177099 3.636216 5.822406 5.255955 3.555187 5.291931 4.679561 4.498376 6.818379 6.139063 6.949664 7.350226 4.677991 3.964855 5.459069 0.962519 0.000000 3.091625 2.181559 3.548310 4.874827 4.177867 6.997806 1.768480 2.391491 4.558414 4.166139 2.317837 3.928400 3.718693 3.626234 5.498610 4.907784 6.514968 6.891207 3.944263 3.435475 4.867982 0.979230 1.537285 0.000000 4.435050 4.038382 5.308678 2.943752 5.081244 6.470757 2.704912 3.298163 2.529796 2.970736 3.126195 1.498743 4.163349 4.040277 3.967370 4.000868 6.433478 6.864671 3.959743 3.959730 4.844080 3.860270 4.734592 3.286016 0.000000 4.239347 3.705042 5.018380 3.099612 4.385857 6.610268 1.726418 2.329682 2.878545 3.097554 2.242099 1.967781 3.524995 3.540140 3.849569 3.663694 6.437587 6.790225 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3.86978 3.87838 3.88997 3.90596 3.92103 3.92388 3.92935 3.93150 3.94833 3.97600 4.96414 4.97676 4.98153 4.98584 5.01251 5.03371 5.04082 5.04623 5.18678 5.36624 5.37533 5.38385 5.40855 5.41250 5.45705 5.47768 5.49781 5.59111 5.62714 5.63860 5.66185 5.67154 5.67669 5.68752 5.73149 5.74923 5.79952 49.86174 49.86800 49.88672 49.88871 49.90141 49.91348 49.93163 49.96030 49.98928 1-A. -1.0158 -1.4975 7.0030 7.2330 -31.8741 -50.4627 -45.3878 -5.8625 7.0896 3.1026 10.7008 -7.8879 -2.8129 -5.8625 7.0896 3.1026 -83.8097 -16.6156 39.7031 35.1773 6.4318 30.6186 4.0313 5.1615 40.9558 2.0653 -928.3454 -964.1090 -361.4271 -95.3339 98.7551 9.2197 76.1997 -13.5303 -31.0685 -508.5065 -230.5131 -281.5491 6.4189 74.0024 0.5193 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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6.797829 7.336605 4.317366 3.627135 5.175149 0.000000 3.232014 2.283504 3.407798 6.230065 5.129940 7.868354 3.229139 3.712965 5.858251 5.374063 3.676804 5.259625 4.852898 4.711587 6.875911 6.203520 7.268352 7.752135 4.895063 4.192702 5.705778 0.965134 0.000000 3.160807 2.253067 3.685539 4.834551 4.248255 7.205298 1.785811 2.435864 4.544875 4.213071 2.351946 3.885444 3.759718 3.710969 5.460016 4.858410 6.701383 7.155678 4.065970 3.573017 4.998507 0.981192 1.547270 0.000000 4.289214 3.905256 5.215403 2.977428 5.131048 6.604011 2.733106 3.337717 2.564512 3.002763 3.152223 1.541640 4.211974 4.096562 4.046932 4.050633 6.513337 7.042140 4.017038 3.961414 4.888038 3.666585 4.573617 3.173483 0.000000 4.124087 3.589841 4.973922 3.124549 4.451007 6.774110 1.754953 2.378882 2.905840 3.135677 2.279499 1.999729 3.590811 3.614390 3.915926 3.704222 6.549155 7.003820 3.887313 3.812693 4.837222 3.086443 3.909613 2.410009 0.986090 0.000000 3.851702 3.459857 4.790132 3.682633 5.648511 6.689277 3.162523 3.836679 3.059792 3.323239 3.668940 2.087570 4.768293 4.518521 4.887788 4.839414 6.593516 7.223074 4.154999 3.882354 4.997377 3.283869 4.234810 3.045068 0.966210 1.555265 0.000000 6.618475 6.457563 7.325653 2.126583 3.939772 6.474658 4.022525 4.176033 3.096282 3.621723 3.545516 3.294292 3.243690 3.674274 0.966156 1.554625 6.407691 6.402363 4.601425 5.307215 5.166741 6.437045 7.068219 5.586409 4.003731 3.853781 4.927565 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -3.99632879e-01 -5.89144068e-01 2.75519334e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000451788 -0.000973657 -0.001891794 -0.000332271 0.001181038 -0.000592819 -0.002197576 -0.002036191 0.001115985 -0.000681987 -0.001301826 -0.002173414 -0.001137347 0.000384790 0.002285935 0.002717977 -0.001615005 -0.002078277 -0.000183143 -0.000581623 -0.001518445 -0.000438804 0.002672323 0.000463871 0.000995690 0.000081060 -0.000138254 0.001496671 0.001316753 -0.000270131 0.000817136 -0.000551178 0.001468254 0.001134908 -0.001837347 0.001692344 0.001376889 0.000708561 -0.000386937 0.000289311 -0.001984086 -0.001185669 0.001296555 -0.000835635 0.001384552 -0.002743469 0.000117617 0.001032012 -0.001773017 -0.000403525 -0.000481726 -0.000108492 0.000165594 0.003556214 -0.001335608 -0.000905766 0.000932713 0.001355874 -0.000069095 0.000752341 -0.000584346 0.000940976 -0.000620985 0.000136850 -0.000741469 -0.002399218 -0.003081143 0.000483158 0.000949561 0.002248451 0.001808785 0.001138817 0.001036040 0.001538006 -0.001175149 -0.001584366 0.000379330 0.001054989 -0.000968906 -0.000641587 -0.002629958 0.001796335 0.002699998 -0.000284813 0.003556214 0.001419444 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.766944648736 -688.766945250425 -0.000000601689 -688.766945255085 -0.000000004660 -688.766945255818 -0.000000000732 -688.766945256155 -0.000000000337 -688.766945256 5 6.863505007697e+02 -2.825318711375e+03 8.445242026081e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26030S Tue Aug 1 12:49:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.760453 0.453774 0.317624 0.471654 0.355054 0.322638 -0.735670 0.346344 -0.684602 0.507934 0.405708 0.513627 -0.708063 0.394548 -0.654922 0.369868 -0.633988 0.321609 -0.951880 0.468564 0.528262 -0.743282 0.317196 0.427545 -0.694161 0.405927 0.321091 0.318054 1.00000 -19.17655 -19.14207 -19.13904 -19.13873 -19.13776 -19.13646 -19.13101 -19.12697 -19.12621 -1.08215 -1.03509 -1.03269 -1.03053 -1.02383 -1.01979 -1.01701 -1.00870 -1.00300 -0.57501 -0.57078 -0.55628 -0.54756 -0.54554 -0.54290 -0.54244 -0.53809 -0.53611 -0.53257 -0.45135 -0.43987 -0.42736 -0.41922 -0.41323 -0.40578 -0.39618 -0.38962 -0.37942 -0.34192 -0.33863 -0.33832 -0.33785 -0.33674 -0.33323 -0.32843 -0.32309 -0.00078 0.02755 0.03569 0.05023 0.05926 0.07104 0.08177 0.09417 0.10628 0.10934 0.11975 0.12165 0.12821 0.13607 0.13883 0.14953 0.15176 0.15714 0.16074 0.16507 0.17196 0.17802 0.18484 0.19422 0.19706 0.20390 0.21095 0.21666 0.21872 0.23072 0.23322 0.23894 0.24819 0.26039 0.26269 0.26479 0.26995 0.27300 0.27696 0.27825 0.27881 0.29285 0.29582 0.29873 0.30351 0.31634 0.31876 0.36173 0.36997 0.38796 0.39037 0.41237 0.44817 0.46300 0.47017 0.48615 0.49951 0.50176 0.51431 0.52602 0.53267 0.55046 0.55828 0.56381 0.58462 0.58808 0.58988 0.60763 0.61227 0.63377 0.64410 0.65859 0.67990 0.71236 0.90903 0.91760 0.92788 0.93981 0.95232 0.96327 0.97885 0.98637 1.00078 1.00484 1.01100 1.01980 1.02572 1.02904 1.04931 1.06043 1.06551 1.07546 1.08016 1.08519 1.09046 1.09906 1.10227 1.10931 1.11915 1.12337 1.13800 1.20523 1.21278 1.23163 1.25197 1.26364 1.28188 1.28582 1.29503 1.29884 1.31808 1.32946 1.33249 1.34680 1.35728 1.37621 1.39202 1.39728 1.40625 1.41811 1.42722 1.44354 1.44779 1.48486 1.51001 1.52355 1.53598 1.54979 1.57281 1.58415 1.59619 1.60774 1.61291 1.62850 1.63694 1.64197 1.67596 1.68171 1.69230 1.70665 1.74082 1.76925 1.79467 1.80883 1.82429 1.86767 1.90901 1.96903 2.00732 2.01955 2.02955 2.03829 2.03869 2.04800 2.08198 2.17042 2.19586 2.23373 2.24279 2.28608 2.32250 2.33566 2.34547 2.35998 2.40301 2.42162 2.44724 2.54226 2.56248 2.56321 2.57518 2.59343 2.60277 2.62853 2.64375 2.68389 2.69722 2.71074 2.72631 2.76952 2.77439 2.78491 2.80548 2.82792 2.88120 2.90358 3.07222 3.07612 3.09172 3.09955 3.10306 3.11239 3.11680 3.12284 3.13088 3.13651 3.14753 3.15193 3.16565 3.17927 3.18795 3.21094 3.27845 3.28219 3.29171 3.29793 3.30442 3.31123 3.31485 3.32604 3.32930 3.33558 3.48870 3.66175 3.67590 3.67855 3.70512 3.70780 3.71057 3.74016 3.75530 3.86169 3.86407 3.87766 3.89779 3.91254 3.91339 3.91711 3.92760 3.93928 3.96275 4.96509 4.97198 4.97871 4.98109 5.00415 5.02527 5.03331 5.03551 5.16291 5.36019 5.37364 5.37448 5.39291 5.41323 5.44764 5.47576 5.48486 5.58829 5.61790 5.63144 5.65349 5.66662 5.66981 5.68893 5.70484 5.72727 5.75156 49.85454 49.86074 49.87487 49.88444 49.89746 49.90358 49.92229 49.95186 49.97695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.757955 0.441255 0.323462 0.472523 0.356980 0.324696 -0.737170 0.349003 -0.648835 0.498943 0.402664 0.512913 -0.695816 0.382029 -0.677911 0.376470 -0.644454 0.323828 -0.914813 0.451232 0.514587 -0.745428 0.324115 0.416211 -0.701759 0.404128 0.325387 0.323712 1.00000 -3.89521658e-01 -6.89919061e-01 2.52997268e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9901 -1.7536 6.4305 6.7385 -26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870 13.4043 -7.3534 -6.0510 -4.7995 7.7654 1.5870 -96.1066 -9.1618 39.3901 41.4304 5.1559 30.7093 0.6605 2.8449 37.0120 2.8139 -798.8172 -901.7879 -369.0464 -46.3292 113.6810 -26.3589 87.6189 -7.9513 -45.7893 -496.9985 -240.3151 -269.9093 -3.3167 68.2001 11.2557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7669453 8.76E-9 5.882E-6 -1.2734838,8.7844393,-7.5109554,-6.7923861,-0.4413379,-2.8717284 C01 [X(H19O9)] -0.5458366 0.6560973 2.5099952 0.000010130 -0.000011453 0.000000508 0.000002099 -0.000002872 -0.000006102 0.000004739 -0.000007949 -0.000001079 0.000000320 0.000004718 0.000008352 -0.000006777 0.000004742 -0.000001661 0.000007861 0.000004262 0.000008783 0.000004546 0.000001272 -0.000004136 -0.000014019 -0.000001822 -0.000007514 0.000011186 0.000005378 0.000001491 -0.000004089 0.000002361 0.000003978 -0.000005951 -0.000000942 -0.000004729 -0.000003289 -0.000001484 0.000000534 -0.000012544 -0.000000963 0.000000727 0.000002271 0.000001411 -0.000003244 -0.000009142 0.000011753 0.000001643 -0.000000372 0.000007066 0.000001089 0.000008306 0.000004518 0.000007270 0.000003496 0.000007019 0.000009376 0.000004997 -0.000000555 0.000003698 -0.000002203 0.000000343 -0.000001364 0.000005522 0.000001446 0.000008109 0.000001668 -0.000007453 0.000000430 -0.000000010 -0.000011647 -0.000011042 -0.000005509 -0.000007310 -0.000009804 -0.000006470 0.000002036 -0.000002536 0.000002723 -0.000006839 -0.000002624 0.000005482 -0.000005194 -0.000001999 -0.000004972 0.000008160 0.000001846 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0938,-1.5807,-1.2135;-2.4123,-.6546,-1.3278;-2.8346,-2.0581,-.8202;2.2991,.3447,.1172;-.5278,.8309,2.7871;1.4887,-4.2434,1.0275;-.9139,2.3936,-.1537;-.9627,3.3299,.0755;1.9286,-.2132,-.65;1.1708,-.7787,-.2356;-.6414,1.9168,.6639;1.4757,.4449,-1.2935;-.0539,.8587,1.9467;-.12,-.0416,1.5562;2.6249,1.1702,1.4264;1.7093,1.2059,1.7824;.6718,-3.9365,1.4425;.8771,-3.8912,2.3855;.0167,-1.4616,.4729;-.7668,-1.5574,-.1255;.242,-2.3562,.8188;-2.852,1.0341,-1.5719;-3.7275,1.208,-1.2049;-2.2336,1.5719,-1.0325;.7399,1.5032,-2.1392;.1111,1.8937,-1.4877;.1891,1.0791,-2.8103;2.8581,2.0821,1.2086; Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization basicity/ CONF99 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0938,-1.5807,-1.2135;-2.4123,-.6546,-1.3278;-2.8346,-2.0581,-.8202;2.2991,.3447,.1172;-.5278,.8309,2.7871;1.4887,-4.2434,1.0275;-.9139,2.3936,-.1537;-.9627,3.3299,.0755;1.9286,-.2132,-.65;1.1708,-.7787,-.2356;-.6414,1.9168,.6639;1.4757,.4449,-1.2935;-.0539,.8587,1.9467;-.12,-.0416,1.5562;2.6249,1.1702,1.4264;1.7093,1.2059,1.7824;.6718,-3.9365,1.4425;.8771,-3.8912,2.3855;.0167,-1.4616,.4729;-.7668,-1.5574,-.1255;.242,-2.3562,.8188;-2.852,1.0341,-1.5719;-3.7275,1.208,-1.2049;-2.2336,1.5719,-1.0325;.7399,1.5032,-2.1392;.1111,1.8937,-1.4877;.1891,1.0791,-2.8103;2.8581,2.0821,1.2086; Optimization basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF99/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 6 7 7 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 24 26 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 27 0.9859 0.9651 1.7161 1.762 1.0184 1.5816 0.9652 0.9663 0.9652 0.985 1.7858 1.755 1.0323 1.0258 1.5167 1.7637 1.5416 0.9835 1.8046 1.7913 0.983 0.9662 0.9662 1.7524 0.9906 0.9852 0.9651 0.9812 0.9861 0.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 3 8 8 8 11 11 24 4 4 10 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 2 2 23 12 12 26 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 11 24 26 24 26 26 10 12 12 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 23 24 24 26 27 27 105.3058 108.0926 109.9929 106.6481 121.7271 119.1034 112.962 109.3616 85.7837 105.3472 106.3719 106.2126 119.1415 106.6436 124.3744 103.7614 98.2695 101.868 163.8686 97.29 110.8426 105.7994 159.3985 104.7422 109.9372 110.9281 89.061 111.2992 113.5099 112.434 121.6674 107.7645 110.2701 106.966 105.3018 102.3423 110.591 105.6149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 9 7 9 1 17 7 7 1 9 9 7 9 1 17 7 7 2 4 10 11 12 20 21 24 26 2 4 10 11 12 20 21 24 26 22 15 19 13 25 19 19 22 25 22 15 19 13 25 19 19 22 25 4 7 7 1 1 7 3 6 1 4 7 7 1 1 7 3 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.1856 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.4841 174.4019 173.0027 179.3998 175.2607 181.0528 173.6294 175.884 177.5219 172.2541 184.0606 173.6387 174.4324 182.056 180.1133 185.9168 188.1356 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2 2 2 3 3 3 3 3 20 20 8 8 8 24 24 24 26 26 26 8 8 11 11 26 26 8 8 11 11 24 24 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 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 9 9 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 10 14 21 10 14 21 23 24 23 24 5 14 16 5 14 16 5 14 16 2 23 2 23 2 23 12 27 12 27 12 27 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 -69.1886 27.1133 165.2521 176.4694 -87.2287 50.9102 4.8701 119.148 -113.3231 0.9548 59.1017 176.6588 -79.6945 -80.3089 37.2483 140.8949 -170.9863 -53.4292 50.2175 -166.5242 -48.6579 -35.3371 82.5293 72.7878 -169.3458 126.1318 -119.8004 4.4822 118.55 -108.4351 5.6328 -33.6494 -142.3739 76.4995 -32.225 29.5885 142.3131 -93.8835 -81.2809 31.4437 155.2471 -56.6696 -168.2173 53.7308 -57.8169 178.2977 51.6784 -50.0214 146.8598 -79.0633 26.9686 19.3657 -93.3566 136.6654 8.607 122.748 -16.1211 -119.8816 107.7274 99.015 -4.7455 -137.1365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00029 0.00038 0.00065 0.00079 0.00112 0.00133 0.00177 0.00226 0.00288 0.00305 0.00361 0.00388 0.00457 0.00482 0.00489 0.00555 0.00640 0.00727 0.00777 0.00813 0.00888 0.00938 0.01053 0.01068 0.01135 0.01142 0.01196 0.01286 0.01311 0.01340 0.01403 0.01419 0.01480 0.01545 0.01595 0.01649 0.01679 0.01745 0.01875 0.01915 0.02028 0.02183 0.02358 0.02493 0.02718 0.03023 0.03242 0.03420 0.04295 0.04682 0.04941 0.05363 0.05636 0.05876 0.06419 0.06632 0.06810 0.07527 0.30962 0.32828 0.33662 0.41450 0.42054 0.43016 0.44317 0.44504 0.45030 0.45779 0.46551 0.52163 0.52324 0.52366 0.52537 0.52676 0.52684 0.52737 0.52745 Angle between quadratic step and forces= 88.80 degrees. 1 2 3 0.01245792 0.00014284 0.00000001 0.00010339 0.00002072 0.00002072 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1.86314 1.82381 3.24302 3.32968 1.92453 2.98882 1.82391 1.82597 1.82388 1.86129 3.37469 3.31638 1.95080 1.93849 2.86614 3.33283 2.91328 1.85860 3.41015 3.38510 1.85756 1.82577 1.82586 3.31164 1.87191 1.86175 1.82384 1.85418 1.86344 1.82587 1.83793 1.88657 1.91974 1.86136 2.12454 2.07875 1.97156 1.90872 1.49721 1.83866 1.85654 1.85376 2.07941 1.86128 2.17074 1.81098 1.71513 1.77793 2.86005 1.69803 1.93457 1.84655 2.78203 1.82810 1.91877 1.93606 1.55441 1.94254 1.98112 1.96234 2.12350 1.88084 1.92458 1.86691 1.83786 1.78621 1.93018 1.84333 3.07502 3.02787 3.04389 3.01947 3.13112 3.05888 3.15997 3.03040 3.06976 3.09834 3.00640 3.21246 3.03057 3.04442 3.17748 3.14357 3.24486 3.28359 -1.20757 0.47322 2.88419 3.07997 -1.52243 0.88855 0.08500 2.07953 -1.97786 0.01666 1.03152 3.08328 -1.39093 -1.40165 0.65010 2.45908 -2.98427 -0.93251 0.87646 -2.90640 -0.84924 -0.61675 1.44041 1.27039 -2.95564 2.20141 -2.09091 0.07823 2.06909 -1.89255 0.09831 -0.58729 -2.48489 1.33517 -0.56243 0.51642 2.48383 -1.63858 -1.41862 0.54880 2.70957 -0.98907 -2.93595 0.93778 -1.00909 3.11188 0.90196 -0.87304 2.56319 -1.37991 0.47069 0.33800 -1.62938 2.38526 0.15022 2.14236 -0.28137 -2.09233 1.88020 1.72814 -0.08282 -2.39348 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00032 -0.00048 0.00009 -0.00020 -0.00001 0.00000 -0.00003 -0.00007 0.00063 0.00112 -0.00008 -0.00004 0.00023 0.00074 -0.00003 0.00005 -0.00000 -0.00050 -0.00001 0.00001 -0.00000 0.00012 0.00007 -0.00001 -0.00000 -0.00007 -0.00014 0.00000 -0.00037 -0.00178 -0.00199 0.00017 0.00014 0.00211 0.00107 0.00218 -0.00604 -0.00005 -0.00010 0.00080 0.00103 0.00011 0.00047 0.00127 -0.00204 -0.00084 0.00015 0.00029 -0.00015 0.00001 -0.00043 0.00001 0.00005 -0.00003 0.00031 0.00601 -0.00142 -0.00385 -0.00030 0.00016 -0.00084 0.00150 0.00018 -0.00121 0.00009 -0.00006 0.00183 0.00031 0.00224 0.00100 0.00092 0.00036 0.00126 -0.00010 -0.00197 0.00132 0.00068 0.00278 -0.00111 -0.00048 -0.00423 0.00071 0.00047 0.00033 0.02660 0.02857 0.02282 0.03021 0.03218 0.02642 -0.03704 -0.03625 -0.03286 -0.03208 -0.00593 -0.00413 -0.00526 -0.00717 -0.00537 -0.00650 -0.00151 0.00029 -0.00084 0.02025 0.02138 0.02212 0.02324 0.02205 0.02317 0.00539 0.00463 0.00148 0.00072 0.00209 0.00133 0.00110 0.00093 0.00208 0.00191 0.00064 -0.00274 0.00150 0.00025 -0.00313 0.00112 -0.00017 0.00027 0.00001 0.00045 -0.00285 -0.00482 -0.00274 0.00034 0.00005 0.00066 0.00050 -0.00560 -0.00110 0.00005 0.00001 0.00135 0.00282 0.00804 0.00109 0.00256 0.00778 0.00003 -0.00001 -0.00032 -0.00047 0.00009 -0.00020 -0.00001 0.00000 -0.00003 -0.00006 0.00064 0.00111 -0.00008 -0.00004 0.00022 0.00075 -0.00003 0.00004 0.00000 -0.00051 -0.00000 0.00001 -0.00000 0.00012 0.00007 -0.00001 -0.00000 -0.00006 -0.00014 0.00000 -0.00036 -0.00187 -0.00196 0.00016 0.00016 0.00209 0.00105 0.00219 -0.00604 -0.00005 -0.00009 0.00079 0.00103 0.00011 0.00047 0.00124 -0.00204 -0.00084 0.00013 0.00030 -0.00015 0.00001 -0.00043 0.00001 0.00005 -0.00003 0.00033 0.00601 -0.00144 -0.00388 -0.00030 0.00018 -0.00082 0.00143 0.00020 -0.00121 0.00008 -0.00005 0.00176 0.00029 0.00223 0.00097 0.00088 0.00027 0.00126 -0.00019 -0.00196 0.00138 0.00068 0.00278 -0.00110 -0.00046 -0.00425 0.00071 0.00046 0.00033 0.02662 0.02853 0.02279 0.03024 0.03215 0.02641 -0.03704 -0.03628 -0.03284 -0.03209 -0.00593 -0.00414 -0.00527 -0.00718 -0.00539 -0.00652 -0.00150 0.00028 -0.00085 0.02026 0.02137 0.02213 0.02324 0.02206 0.02317 0.00540 0.00463 0.00148 0.00071 0.00212 0.00135 0.00110 0.00093 0.00207 0.00190 0.00064 -0.00277 0.00149 0.00025 -0.00315 0.00111 -0.00017 0.00027 0.00001 0.00046 -0.00286 -0.00482 -0.00273 0.00034 0.00006 0.00065 0.00051 -0.00559 -0.00111 0.00005 0.00001 0.00136 0.00281 0.00805 0.00110 0.00255 0.00778 1.86317 1.82381 3.24269 3.32920 1.92463 2.98862 1.82390 1.82597 1.82386 1.86123 3.37533 3.31749 1.95071 1.93844 2.86636 3.33357 2.91324 1.85863 3.41015 3.38459 1.85756 1.82578 1.82585 3.31176 1.87197 1.86174 1.82384 1.85412 1.86330 1.82587 1.83757 1.88470 1.91778 1.86152 2.12470 2.08084 1.97261 1.91091 1.49117 1.83861 1.85645 1.85455 2.08045 1.86140 2.17121 1.81222 1.71309 1.77709 2.86018 1.69833 1.93442 1.84655 2.78160 1.82811 1.91882 1.93603 1.55474 1.94855 1.97968 1.95846 2.12319 1.88102 1.92376 1.86834 1.83807 1.78500 1.93025 1.84328 3.07678 3.02816 3.04612 3.02044 3.13199 3.05914 3.16123 3.03021 3.06780 3.09972 3.00708 3.21524 3.02947 3.04396 3.17323 3.14428 3.24532 3.28392 -1.18095 0.50175 2.90699 3.11022 -1.49028 0.91496 0.04796 2.04324 -2.01070 -0.01542 1.02559 3.07914 -1.39620 -1.40883 0.64471 2.45256 -2.98578 -0.93223 0.87561 -2.88614 -0.82787 -0.59462 1.46365 1.29244 -2.93247 2.20682 -2.08628 0.07971 2.06979 -1.89043 0.09966 -0.58619 -2.48396 1.33724 -0.56053 0.51705 2.48107 -1.63708 -1.41837 0.54565 2.71068 -0.98924 -2.93567 0.93779 -1.00864 3.10903 0.89714 -0.87577 2.56352 -1.37986 0.47134 0.33851 -1.63497 2.38416 0.15028 2.14236 -0.28001 -2.08952 1.88824 1.72924 -0.08027 -2.38570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.078594 0.012447 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055717e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.6898330517 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0250585676 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.985932 0.000000 0.965121 1.551090 0.000000 4.977492 5.028300 5.745207 0.000000 4.926718 4.763405 5.165305 3.918666 0.000000 4.994655 5.800388 5.184644 4.747210 5.736872 0.000000 4.279057 3.593800 4.894043 3.820305 3.352532 7.156683 0.000000 5.201394 4.466184 5.773845 4.421822 3.713056 8.016916 0.965158 0.000000 4.285683 4.415567 5.110859 1.018419 4.351740 4.387545 3.888577 4.630220 0.000000 3.501058 3.747937 4.245298 1.630755 3.822682 3.701488 3.796858 4.639936 1.032317 0.000000 4.226834 3.703350 4.776257 3.378893 2.387448 6.528229 0.984953 1.564084 3.587171 3.370280 0.000000 4.104952 4.040597 5.006798 1.636577 4.562297 5.231421 3.287341 4.017841 1.025802 1.645987 3.237294 0.000000 4.483153 4.309818 4.888371 3.024529 0.965172 5.408889 2.740012 3.230253 3.438331 2.990565 1.763657 3.606971 0.000000 3.733046 3.734622 4.133123 2.841099 1.562901 4.530268 3.079617 3.777461 3.015538 2.328122 2.214285 3.302090 0.983527 0.000000 6.066487 6.023985 6.728709 1.581615 3.450524 5.545965 4.064004 4.399965 2.590380 2.945268 3.436180 3.040517 2.746558 3.003288 0.000000 5.586069 5.488397 6.170488 1.965275 2.480887 5.505777 3.469962 3.816391 2.824628 2.881116 2.698610 3.177304 1.804575 2.225721 0.982978 0.000000 4.500293 5.287402 4.576356 4.767852 5.096613 0.966262 6.718075 7.572358 4.452062 3.610630 6.049089 5.227647 4.875912 3.976241 5.467454 5.256978 0.000000 5.207444 5.923162 5.235786 5.010936 4.943012 1.530477 7.010995 7.801603 4.883415 4.079732 6.245174 5.717974 4.860074 4.062227 5.439889 5.199638 0.966203 0.000000 2.704151 3.129509 3.187185 2.932303 3.302703 3.195722 4.015184 4.906729 2.544543 1.516698 3.447219 2.980552 2.749734 1.791320 3.825990 3.419848 2.737531 3.209516 0.000000 1.716131 2.228918 2.238110 3.616174 3.774222 3.692058 3.953900 4.895389 3.057311 2.091186 3.564985 3.225263 3.261930 2.354648 4.620830 4.172226 3.191885 3.801855 0.990571 0.000000 3.191759 3.814195 3.498635 3.466791 3.824222 2.271459 4.984233 5.859644 3.097506 2.112608 4.366089 3.718878 3.419839 2.456101 4.299202 3.971172 1.752443 2.283467 0.985196 1.596042 0.000000 2.745937 1.761989 3.182308 5.464679 4.944115 7.311006 2.759751 3.399192 5.025892 4.610343 3.265732 4.376496 4.499058 4.290204 6.245395 5.664570 6.797829 7.336605 4.317366 3.627135 5.175149 0.000000 3.232014 2.283504 3.407798 6.230065 5.129940 7.868354 3.229139 3.712965 5.858251 5.374063 3.676804 5.259625 4.852898 4.711587 6.875911 6.203520 7.268352 7.752135 4.895063 4.192702 5.705778 0.965134 0.000000 3.160807 2.253067 3.685539 4.834551 4.248255 7.205298 1.785811 2.435864 4.544875 4.213071 2.351946 3.885444 3.759718 3.710969 5.460016 4.858410 6.701383 7.155678 4.065970 3.573017 4.998507 0.981192 1.547270 0.000000 4.289214 3.905256 5.215403 2.977428 5.131048 6.604011 2.733106 3.337717 2.564512 3.002763 3.152223 1.541640 4.211974 4.096562 4.046932 4.050633 6.513337 7.042140 4.017038 3.961414 4.888038 3.666585 4.573617 3.173483 0.000000 4.124087 3.589841 4.973922 3.124549 4.451007 6.774110 1.754953 2.378882 2.905840 3.135677 2.279499 1.999729 3.590811 3.614390 3.915926 3.704222 6.549155 7.003820 3.887313 3.812693 4.837222 3.086443 3.909613 2.410009 0.986090 0.000000 3.851702 3.459857 4.790132 3.682633 5.648511 6.689277 3.162523 3.836679 3.059792 3.323239 3.668940 2.087570 4.768293 4.518521 4.887788 4.839414 6.593516 7.223074 4.154999 3.882354 4.997377 3.283869 4.234810 3.045068 0.966210 1.555265 0.000000 6.618475 6.457563 7.325653 2.126583 3.939772 6.474658 4.022525 4.176033 3.096282 3.621723 3.545516 3.294292 3.243690 3.674274 0.966156 1.554625 6.407691 6.402363 4.601425 5.307215 5.166741 6.437045 7.068219 5.586409 4.003731 3.853781 4.927565 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2435,2.8346,-.3346;1.1534,2.5583,-.0743;.0201,3.5644,.2563;-.7956,-1.9954,-.9399;-.3876,-.9107,2.8034;-4.4111,1.0763,-.7709;2.3274,-.7111,.8468;2.9711,-1.2942,1.2676;-.7176,-1.1677,-1.5282;-1.0114,-.379,-.9303;1.4671,-.8659,1.3009;.2834,-1.0337,-1.7076;-.1932,-1.0458,1.8678;-.6853,-.3515,1.3747;-.8919,-3.1019,.1861;-.6237,-2.534,.9423;-4.0025,1.3923,.0457;-4.4851,.9431,.752;-1.3556,.6946,.0842;-.8145,1.5118,-.0591;-2.3052,.9568,.0721;2.767,1.9582,.301;3.1199,2.4108,1.0769;2.6679,1.0202,.5712;1.8108,-.8663,-1.8325;2.0944,-.8087,-.8899;2.028,-.0092,-2.2223;-.1882,-3.7563,.086; 0.7293382 0.5974744 0.4357413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766945256152 -688.766945256 1 6.863505116986e+02 -2.825318712682e+03 8.445241929865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D+01 1.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D+00 1.69D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.25D-02 1.46D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.68D-05 6.34D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.14D-08 1.99D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.68D-11 6.11D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.55D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.824 0.009 96.737 -1.175 -1.365 92.421 90.319 -0.329 90.229 -0.619 -1.050 87.472 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4181.800S Tue Aug 1 12:57:49 2023 -19.17654 -19.14207 -19.13904 -19.13873 -19.13776 -19.13646 -19.13101 -19.12697 -19.12621 -1.08214 -1.03509 -1.03269 -1.03053 -1.02383 -1.01979 -1.01701 -1.00870 -1.00300 -0.57501 -0.57078 -0.55628 -0.54756 -0.54554 -0.54290 -0.54244 -0.53809 -0.53612 -0.53257 -0.45135 -0.43987 -0.42736 -0.41922 -0.41323 -0.40578 -0.39618 -0.38962 -0.37942 -0.34192 -0.33863 -0.33832 -0.33785 -0.33674 -0.33323 -0.32843 -0.32309 -0.00078 0.02755 0.03569 0.05023 0.05926 0.07104 0.08177 0.09417 0.10628 0.10934 0.11975 0.12165 0.12821 0.13607 0.13883 0.14953 0.15176 0.15714 0.16074 0.16507 0.17196 0.17802 0.18484 0.19422 0.19706 0.20390 0.21095 0.21666 0.21872 0.23072 0.23322 0.23894 0.24819 0.26039 0.26269 0.26479 0.26995 0.27300 0.27696 0.27825 0.27881 0.29285 0.29582 0.29873 0.30351 0.31634 0.31876 0.36173 0.36997 0.38796 0.39037 0.41237 0.44817 0.46300 0.47017 0.48615 0.49951 0.50176 0.51431 0.52602 0.53267 0.55046 0.55828 0.56381 0.58462 0.58808 0.58988 0.60763 0.61227 0.63377 0.64410 0.65859 0.67990 0.71236 0.90903 0.91760 0.92788 0.93981 0.95232 0.96327 0.97885 0.98637 1.00078 1.00484 1.01100 1.01980 1.02572 1.02904 1.04931 1.06043 1.06551 1.07546 1.08016 1.08519 1.09046 1.09906 1.10227 1.10931 1.11915 1.12336 1.13800 1.20523 1.21278 1.23163 1.25197 1.26364 1.28188 1.28582 1.29503 1.29884 1.31808 1.32946 1.33249 1.34680 1.35728 1.37621 1.39202 1.39728 1.40625 1.41811 1.42722 1.44354 1.44779 1.48486 1.51001 1.52355 1.53598 1.54979 1.57281 1.58415 1.59619 1.60774 1.61291 1.62850 1.63694 1.64197 1.67596 1.68171 1.69230 1.70665 1.74082 1.76925 1.79467 1.80883 1.82429 1.86767 1.90901 1.96903 2.00732 2.01955 2.02955 2.03829 2.03869 2.04800 2.08198 2.17042 2.19586 2.23373 2.24279 2.28608 2.32250 2.33566 2.34547 2.35998 2.40301 2.42162 2.44724 2.54226 2.56248 2.56321 2.57518 2.59343 2.60277 2.62853 2.64375 2.68389 2.69722 2.71074 2.72631 2.76952 2.77439 2.78491 2.80548 2.82792 2.88120 2.90358 3.07222 3.07612 3.09172 3.09955 3.10306 3.11239 3.11680 3.12284 3.13088 3.13651 3.14753 3.15193 3.16565 3.17927 3.18795 3.21093 3.27845 3.28219 3.29171 3.29793 3.30442 3.31123 3.31485 3.32604 3.32930 3.33558 3.48870 3.66175 3.67590 3.67855 3.70512 3.70780 3.71057 3.74016 3.75530 3.86169 3.86407 3.87766 3.89779 3.91254 3.91339 3.91711 3.92760 3.93928 3.96275 4.96509 4.97198 4.97871 4.98109 5.00415 5.02527 5.03331 5.03551 5.16291 5.36019 5.37364 5.37448 5.39291 5.41323 5.44764 5.47577 5.48486 5.58829 5.61790 5.63144 5.65349 5.66662 5.66981 5.68893 5.70484 5.72727 5.75156 49.85454 49.86074 49.87487 49.88444 49.89746 49.90359 49.92229 49.95186 49.97695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.757955 0.441256 0.323462 0.472523 0.356981 0.324696 -0.737168 0.349003 -0.648835 0.498943 0.402663 0.512913 -0.695816 0.382030 -0.677911 0.376470 -0.644455 0.323828 -0.914814 0.451232 0.514588 -0.745428 0.324116 0.416212 -0.701759 0.404128 0.325387 0.323712 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.006763 0.014498 0.835544 0.043194 0.022271 0.004070 0.051007 -0.005101 0.027756 1.00000 -3.89521908e-01 -6.89918517e-01 2.52997204e+00 9.78237509e+01 9.26324182e-03 9.67368798e+01 -1.17489406e+00 -1.36474514e+00 9.24208576e+01 -16.9477 -7.8839 -0.0007 -0.0003 0.0013 5.8067 9.8373 29.5128 36.0058 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.6125 29.3230 35.6471 37.1823 42.8258 57.9776 69.2426 77.5769 92.8276 107.1541 146.6665 163.7086 184.8172 192.1044 203.9586 218.6016 227.7058 231.6603 251.9929 260.3006 261.4006 268.5299 278.8071 284.9369 294.2609 304.5358 306.3139 344.7243 356.3670 367.4662 407.7490 422.0404 441.7575 477.0811 493.1651 501.2347 631.5970 656.0286 690.8186 716.7531 739.5597 781.4995 795.1225 805.5849 824.9968 925.4849 946.7882 995.1998 1379.5302 1588.7582 1594.0246 1603.1323 1610.4344 1614.0684 1622.6156 1631.5509 1637.7317 1749.3899 1764.1992 2467.8528 2626.2519 2839.7729 3261.9234 3356.2323 3368.1899 3378.7820 3403.9441 3435.1157 3477.4536 3492.6023 3773.2368 3815.9081 3817.8227 3828.6114 3830.1361 3831.9398 3833.5734 3854.7552 4.6880 5.2040 4.8072 5.3905 5.1657 6.1218 6.0573 5.0321 6.2411 6.0607 1.0337 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7669453 5.457E-9 5.88E-6 0.2310987 0.2535168 -688.5134285 -688.5124843 -688.5870162 -1.2734811,8.7844397,-7.5109586,-6.7923902,-0.4413383,-2.8717336 C01 [X(H19O9)] -0.5458366 0.6560966 2.5099946 -0.8767267 0.072234 -0.2523745 0.0518152 -1.1151355 0.0352874 -0.2579604 0.0200025 -0.9503049 0.3788891 -0.1381511 0.0319887 -0.1652278 1.0374548 -0.0895242 0.0441078 -0.0859031 0.4213272 0.2904814 -0.0191947 0.0500663 0.0336126 0.3929989 0.0116667 0.0392318 0.0249577 0.4095571 0.5308009 0.1883263 0.2938556 0.1865929 0.6983034 0.5116438 0.2896954 0.4960018 1.0669134 0.3836038 -0.0241914 0.0480063 -0.0532618 0.3603824 0.0654403 0.032227 0.008223 0.3755306 0.3189297 0.0475292 0.0010531 0.0388501 0.4281663 0.0021843 -0.0363073 0.0234964 0.3927516 -1.0659467 0.0237137 -0.0212795 0.025254 -0.8936705 0.0720039 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0.000002696 -0.000006824 -0.000002589 0.000005483 -0.000005195 -0.000002003 -0.000004970 0.000008172 0.000001844 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0938,-1.5807,-1.2135;-2.4123,-.6546,-1.3278;-2.8346,-2.0581,-.8202;2.2991,.3447,.1172;-.5278,.8309,2.7871;1.4887,-4.2434,1.0275;-.9139,2.3936,-.1537;-.9627,3.3299,.0755;1.9286,-.2132,-.65;1.1708,-.7787,-.2356;-.6414,1.9168,.6639;1.4757,.4449,-1.2935;-.0539,.8587,1.9467;-.12,-.0416,1.5562;2.6249,1.1702,1.4264;1.7093,1.2059,1.7824;.6718,-3.9365,1.4425;.8771,-3.8912,2.3855;.0167,-1.4616,.4729;-.7668,-1.5574,-.1255;.242,-2.3562,.8188;-2.852,1.0341,-1.5719;-3.7275,1.208,-1.2049;-2.2336,1.5719,-1.0325;.7399,1.5032,-2.1392;.1111,1.8937,-1.4877;.1891,1.0791,-2.8103;2.8581,2.0821,1.2086; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0938,-1.5807,-1.2135;-2.4123,-.6546,-1.3278;-2.8346,-2.0581,-.8202;2.2991,.3447,.1172;-.5278,.8309,2.7871;1.4887,-4.2434,1.0275;-.9139,2.3936,-.1537;-.9627,3.3299,.0755;1.9286,-.2132,-.65;1.1708,-.7787,-.2356;-.6414,1.9168,.6639;1.4757,.4449,-1.2935;-.0539,.8587,1.9467;-.12,-.0416,1.5562;2.6249,1.1702,1.4264;1.7093,1.2059,1.7824;.6718,-3.9365,1.4425;.8771,-3.8912,2.3855;.0167,-1.4616,.4729;-.7668,-1.5574,-.1255;.242,-2.3562,.8188;-2.852,1.0341,-1.5719;-3.7275,1.208,-1.2049;-2.2336,1.5719,-1.0325;.7399,1.5032,-2.1392;.1111,1.8937,-1.4877;.1891,1.0791,-2.8103;2.8581,2.0821,1.2086; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.6898330517 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0250585676 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985932 0.000000 0.965121 1.551090 0.000000 4.977492 5.028300 5.745207 0.000000 4.926718 4.763405 5.165305 3.918666 0.000000 4.994655 5.800388 5.184644 4.747210 5.736872 0.000000 4.279057 3.593800 4.894043 3.820305 3.352532 7.156683 0.000000 5.201394 4.466184 5.773845 4.421822 3.713056 8.016916 0.965158 0.000000 4.285683 4.415567 5.110859 1.018419 4.351740 4.387545 3.888577 4.630220 0.000000 3.501058 3.747937 4.245298 1.630755 3.822682 3.701488 3.796858 4.639936 1.032317 0.000000 4.226834 3.703350 4.776257 3.378893 2.387448 6.528229 0.984953 1.564084 3.587171 3.370280 0.000000 4.104952 4.040597 5.006798 1.636577 4.562297 5.231421 3.287341 4.017841 1.025802 1.645987 3.237294 0.000000 4.483153 4.309818 4.888371 3.024529 0.965172 5.408889 2.740012 3.230253 3.438331 2.990565 1.763657 3.606971 0.000000 3.733046 3.734622 4.133123 2.841099 1.562901 4.530268 3.079617 3.777461 3.015538 2.328122 2.214285 3.302090 0.983527 0.000000 6.066487 6.023985 6.728709 1.581615 3.450524 5.545965 4.064004 4.399965 2.590380 2.945268 3.436180 3.040517 2.746558 3.003288 0.000000 5.586069 5.488397 6.170488 1.965275 2.480887 5.505777 3.469962 3.816391 2.824628 2.881116 2.698610 3.177304 1.804575 2.225721 0.982978 0.000000 4.500293 5.287402 4.576356 4.767852 5.096613 0.966262 6.718075 7.572358 4.452062 3.610630 6.049089 5.227647 4.875912 3.976241 5.467454 5.256978 0.000000 5.207444 5.923162 5.235786 5.010936 4.943012 1.530477 7.010995 7.801603 4.883415 4.079732 6.245174 5.717974 4.860074 4.062227 5.439889 5.199638 0.966203 0.000000 2.704151 3.129509 3.187185 2.932303 3.302703 3.195722 4.015184 4.906729 2.544543 1.516698 3.447219 2.980552 2.749734 1.791320 3.825990 3.419848 2.737531 3.209516 0.000000 1.716131 2.228918 2.238110 3.616174 3.774222 3.692058 3.953900 4.895389 3.057311 2.091186 3.564985 3.225263 3.261930 2.354648 4.620830 4.172226 3.191885 3.801855 0.990571 0.000000 3.191759 3.814195 3.498635 3.466791 3.824222 2.271459 4.984233 5.859644 3.097506 2.112608 4.366089 3.718878 3.419839 2.456101 4.299202 3.971172 1.752443 2.283467 0.985196 1.596042 0.000000 2.745937 1.761989 3.182308 5.464679 4.944115 7.311006 2.759751 3.399192 5.025892 4.610343 3.265732 4.376496 4.499058 4.290204 6.245395 5.664570 6.797829 7.336605 4.317366 3.627135 5.175149 0.000000 3.232014 2.283504 3.407798 6.230065 5.129940 7.868354 3.229139 3.712965 5.858251 5.374063 3.676804 5.259625 4.852898 4.711587 6.875911 6.203520 7.268352 7.752135 4.895063 4.192702 5.705778 0.965134 0.000000 3.160807 2.253067 3.685539 4.834551 4.248255 7.205298 1.785811 2.435864 4.544875 4.213071 2.351946 3.885444 3.759718 3.710969 5.460016 4.858410 6.701383 7.155678 4.065970 3.573017 4.998507 0.981192 1.547270 0.000000 4.289214 3.905256 5.215403 2.977428 5.131048 6.604011 2.733106 3.337717 2.564512 3.002763 3.152223 1.541640 4.211974 4.096562 4.046932 4.050633 6.513337 7.042140 4.017038 3.961414 4.888038 3.666585 4.573617 3.173483 0.000000 4.124087 3.589841 4.973922 3.124549 4.451007 6.774110 1.754953 2.378882 2.905840 3.135677 2.279499 1.999729 3.590811 3.614390 3.915926 3.704222 6.549155 7.003820 3.887313 3.812693 4.837222 3.086443 3.909613 2.410009 0.986090 0.000000 3.851702 3.459857 4.790132 3.682633 5.648511 6.689277 3.162523 3.836679 3.059792 3.323239 3.668940 2.087570 4.768293 4.518521 4.887788 4.839414 6.593516 7.223074 4.154999 3.882354 4.997377 3.283869 4.234810 3.045068 0.966210 1.555265 0.000000 6.618475 6.457563 7.325653 2.126583 3.939772 6.474658 4.022525 4.176033 3.096282 3.621723 3.545516 3.294292 3.243690 3.674274 0.966156 1.554625 6.407691 6.402363 4.601425 5.307215 5.166741 6.437045 7.068219 5.586409 4.003731 3.853781 4.927565 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2435,2.8346,-.3346;1.1534,2.5583,-.0743;.0201,3.5644,.2563;-.7956,-1.9954,-.9399;-.3876,-.9107,2.8034;-4.4111,1.0763,-.7709;2.3274,-.7111,.8468;2.9711,-1.2942,1.2676;-.7176,-1.1677,-1.5282;-1.0114,-.379,-.9303;1.4671,-.8659,1.3009;.2834,-1.0337,-1.7076;-.1932,-1.0458,1.8678;-.6853,-.3515,1.3747;-.8919,-3.1019,.1861;-.6237,-2.534,.9423;-4.0025,1.3923,.0457;-4.4851,.9431,.752;-1.3556,.6946,.0842;-.8145,1.5118,-.0591;-2.3052,.9568,.0721;2.767,1.9582,.301;3.1199,2.4108,1.0769;2.6679,1.0202,.5712;1.8108,-.8663,-1.8325;2.0944,-.8087,-.8899;2.028,-.0092,-2.2223;-.1882,-3.7563,.086; 0.7293382 0.5974744 0.4357413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766945256153 -688.766945256 1 6.863504953838e+02 -2.825318708203e+03 8.445242048219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT81.600S Tue Aug 1 12:58:00 2023 -19.17655 -19.14207 -19.13904 -19.13873 -19.13776 -19.13646 -19.13101 -19.12697 -19.12621 -1.08215 -1.03509 -1.03269 -1.03053 -1.02383 -1.01979 -1.01701 -1.00870 -1.00300 -0.57501 -0.57078 -0.55628 -0.54756 -0.54554 -0.54290 -0.54244 -0.53809 -0.53611 -0.53257 -0.45135 -0.43987 -0.42736 -0.41922 -0.41323 -0.40578 -0.39618 -0.38962 -0.37942 -0.34192 -0.33863 -0.33832 -0.33785 -0.33674 -0.33323 -0.32843 -0.32309 -0.00078 0.02755 0.03569 0.05023 0.05926 0.07104 0.08177 0.09417 0.10628 0.10934 0.11975 0.12165 0.12821 0.13607 0.13883 0.14953 0.15176 0.15714 0.16074 0.16507 0.17196 0.17802 0.18484 0.19422 0.19706 0.20390 0.21095 0.21666 0.21872 0.23072 0.23322 0.23894 0.24819 0.26039 0.26269 0.26479 0.26995 0.27300 0.27696 0.27825 0.27881 0.29285 0.29582 0.29873 0.30351 0.31634 0.31876 0.36173 0.36997 0.38796 0.39037 0.41237 0.44817 0.46300 0.47017 0.48615 0.49951 0.50176 0.51431 0.52602 0.53267 0.55046 0.55828 0.56381 0.58462 0.58808 0.58988 0.60763 0.61227 0.63377 0.64410 0.65859 0.67990 0.71236 0.90903 0.91760 0.92788 0.93981 0.95232 0.96327 0.97885 0.98637 1.00078 1.00484 1.01100 1.01980 1.02572 1.02904 1.04931 1.06043 1.06551 1.07546 1.08016 1.08519 1.09046 1.09906 1.10227 1.10931 1.11915 1.12337 1.13800 1.20523 1.21278 1.23163 1.25197 1.26364 1.28188 1.28582 1.29503 1.29884 1.31808 1.32946 1.33249 1.34680 1.35728 1.37621 1.39202 1.39728 1.40625 1.41812 1.42722 1.44354 1.44779 1.48486 1.51001 1.52355 1.53598 1.54979 1.57281 1.58415 1.59619 1.60774 1.61291 1.62850 1.63694 1.64197 1.67596 1.68171 1.69230 1.70665 1.74082 1.76925 1.79467 1.80883 1.82429 1.86767 1.90901 1.96903 2.00732 2.01955 2.02955 2.03829 2.03869 2.04800 2.08198 2.17042 2.19586 2.23373 2.24279 2.28608 2.32250 2.33566 2.34547 2.35998 2.40301 2.42162 2.44724 2.54226 2.56248 2.56321 2.57518 2.59343 2.60277 2.62853 2.64375 2.68389 2.69722 2.71074 2.72631 2.76952 2.77439 2.78491 2.80548 2.82792 2.88120 2.90358 3.07222 3.07612 3.09172 3.09955 3.10306 3.11239 3.11680 3.12284 3.13088 3.13651 3.14753 3.15193 3.16565 3.17927 3.18795 3.21094 3.27845 3.28219 3.29171 3.29793 3.30442 3.31123 3.31485 3.32604 3.32930 3.33558 3.48870 3.66175 3.67590 3.67855 3.70512 3.70780 3.71057 3.74016 3.75530 3.86169 3.86407 3.87766 3.89779 3.91254 3.91339 3.91711 3.92760 3.93928 3.96275 4.96509 4.97198 4.97871 4.98109 5.00415 5.02527 5.03331 5.03551 5.16291 5.36019 5.37364 5.37448 5.39291 5.41323 5.44764 5.47576 5.48486 5.58829 5.61790 5.63144 5.65349 5.66662 5.66981 5.68893 5.70484 5.72727 5.75156 49.85454 49.86074 49.87487 49.88444 49.89746 49.90358 49.92229 49.95186 49.97695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.757955 0.441255 0.323462 0.472523 0.356980 0.324696 -0.737171 0.349004 -0.648836 0.498943 0.402664 0.512913 -0.695815 0.382029 -0.677911 0.376470 -0.644454 0.323828 -0.914812 0.451232 0.514587 -0.745428 0.324115 0.416211 -0.701759 0.404128 0.325387 0.323712 1.00000 -0.9901 -1.7536 6.4305 6.7385 -26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870 13.4043 -7.3534 -6.0510 -4.7995 7.7654 1.5870 -96.1065 -9.1619 39.3900 41.4304 5.1558 30.7093 0.6605 2.8449 37.0120 2.8139 -798.8175 -901.7880 -369.0465 -46.3292 113.6810 -26.3589 87.6189 -7.9513 -45.7893 -496.9985 -240.3151 -269.9093 -3.3167 68.2001 11.2557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF99 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7669453 RMSD=8.622e-09 Dipole=-0.5458366,0.6560977,2.5099955 Quadrupole=-1.2734858,8.7844393,-7.5109535,-6.7923828,-0.4413375,-2.8717253 PG=C01 [X(H19O9)] 0 -2.0938306783 -1.5806647489 -1.2134624324 0 -2.4123000537 -0.6546110622 -1.3277580228 0 -2.8346471067 -2.0581267121 -0.8201684334 0 2.2990955601 0.3446535549 0.1172422237 0 -0.5278157074 0.8309280303 2.787083919 0 1.4886719863 -4.2434478955 1.0274844095 0 -0.9138514489 2.3936223781 -0.1537374816 0 -0.9626654276 3.3298967841 0.0754710322 0 1.9285577132 -0.2131842793 -0.6500228308 0 1.1708325733 -0.7786824787 -0.2356050961 0 -0.6414000944 1.916777264 0.6638938053 0 1.4756775649 0.4448797252 -1.2935457917 0 -0.0538779284 0.8586676781 1.9467445754 0 -0.120029342 -0.0415559793 1.5561735037 0 2.6248793995 1.1702055225 1.4263769828 0 1.7093426482 1.2058599256 1.7824208723 0 0.6718219928 -3.9364927045 1.4424514704 0 0.8770875677 -3.8911855042 2.3855107123 0 0.0167258175 -1.4616407588 0.4728988913 0 -0.7668148656 -1.5574415378 -0.1255305151 0 0.2419548833 -2.3562117052 0.8187674979 0 -2.8520328521 1.0340626348 -1.5719327584 0 -3.7275320633 1.2080377066 -1.2048934698 0 -2.2335594209 1.5718615346 -1.0324878454 0 0.7398893057 1.5032192817 -2.1392329379 0 0.1110818408 1.8937058124 -1.4876999368 0 0.1890749863 1.0790750232 -2.8102519908 0 2.8581236336 2.0821355995 1.2085720669 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0938,-1.5807,-1.2135;-2.4123,-.6546,-1.3278;-2.8346,-2.0581,-.8202;2.2991,.3447,.1172;-.5278,.8309,2.7871;1.4887,-4.2434,1.0275;-.9139,2.3936,-.1537;-.9627,3.3299,.0755;1.9286,-.2132,-.65;1.1708,-.7787,-.2356;-.6414,1.9168,.6639;1.4757,.4449,-1.2935;-.0539,.8587,1.9467;-.12,-.0416,1.5562;2.6249,1.1702,1.4264;1.7093,1.2059,1.7824;.6718,-3.9365,1.4425;.8771,-3.8912,2.3855;.0167,-1.4616,.4729;-.7668,-1.5574,-.1255;.242,-2.3562,.8188;-2.852,1.0341,-1.5719;-3.7275,1.208,-1.2049;-2.2336,1.5719,-1.0325;.7399,1.5032,-2.1392;.1111,1.8937,-1.4877;.1891,1.0791,-2.8103;2.8581,2.0821,1.2086; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.6898330517 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0250585676 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985932 0.000000 0.965121 1.551090 0.000000 4.977492 5.028300 5.745207 0.000000 4.926718 4.763405 5.165305 3.918666 0.000000 4.994655 5.800388 5.184644 4.747210 5.736872 0.000000 4.279057 3.593800 4.894043 3.820305 3.352532 7.156683 0.000000 5.201394 4.466184 5.773845 4.421822 3.713056 8.016916 0.965158 0.000000 4.285683 4.415567 5.110859 1.018419 4.351740 4.387545 3.888577 4.630220 0.000000 3.501058 3.747937 4.245298 1.630755 3.822682 3.701488 3.796858 4.639936 1.032317 0.000000 4.226834 3.703350 4.776257 3.378893 2.387448 6.528229 0.984953 1.564084 3.587171 3.370280 0.000000 4.104952 4.040597 5.006798 1.636577 4.562297 5.231421 3.287341 4.017841 1.025802 1.645987 3.237294 0.000000 4.483153 4.309818 4.888371 3.024529 0.965172 5.408889 2.740012 3.230253 3.438331 2.990565 1.763657 3.606971 0.000000 3.733046 3.734622 4.133123 2.841099 1.562901 4.530268 3.079617 3.777461 3.015538 2.328122 2.214285 3.302090 0.983527 0.000000 6.066487 6.023985 6.728709 1.581615 3.450524 5.545965 4.064004 4.399965 2.590380 2.945268 3.436180 3.040517 2.746558 3.003288 0.000000 5.586069 5.488397 6.170488 1.965275 2.480887 5.505777 3.469962 3.816391 2.824628 2.881116 2.698610 3.177304 1.804575 2.225721 0.982978 0.000000 4.500293 5.287402 4.576356 4.767852 5.096613 0.966262 6.718075 7.572358 4.452062 3.610630 6.049089 5.227647 4.875912 3.976241 5.467454 5.256978 0.000000 5.207444 5.923162 5.235786 5.010936 4.943012 1.530477 7.010995 7.801603 4.883415 4.079732 6.245174 5.717974 4.860074 4.062227 5.439889 5.199638 0.966203 0.000000 2.704151 3.129509 3.187185 2.932303 3.302703 3.195722 4.015184 4.906729 2.544543 1.516698 3.447219 2.980552 2.749734 1.791320 3.825990 3.419848 2.737531 3.209516 0.000000 1.716131 2.228918 2.238110 3.616174 3.774222 3.692058 3.953900 4.895389 3.057311 2.091186 3.564985 3.225263 3.261930 2.354648 4.620830 4.172226 3.191885 3.801855 0.990571 0.000000 3.191759 3.814195 3.498635 3.466791 3.824222 2.271459 4.984233 5.859644 3.097506 2.112608 4.366089 3.718878 3.419839 2.456101 4.299202 3.971172 1.752443 2.283467 0.985196 1.596042 0.000000 2.745937 1.761989 3.182308 5.464679 4.944115 7.311006 2.759751 3.399192 5.025892 4.610343 3.265732 4.376496 4.499058 4.290204 6.245395 5.664570 6.797829 7.336605 4.317366 3.627135 5.175149 0.000000 3.232014 2.283504 3.407798 6.230065 5.129940 7.868354 3.229139 3.712965 5.858251 5.374063 3.676804 5.259625 4.852898 4.711587 6.875911 6.203520 7.268352 7.752135 4.895063 4.192702 5.705778 0.965134 0.000000 3.160807 2.253067 3.685539 4.834551 4.248255 7.205298 1.785811 2.435864 4.544875 4.213071 2.351946 3.885444 3.759718 3.710969 5.460016 4.858410 6.701383 7.155678 4.065970 3.573017 4.998507 0.981192 1.547270 0.000000 4.289214 3.905256 5.215403 2.977428 5.131048 6.604011 2.733106 3.337717 2.564512 3.002763 3.152223 1.541640 4.211974 4.096562 4.046932 4.050633 6.513337 7.042140 4.017038 3.961414 4.888038 3.666585 4.573617 3.173483 0.000000 4.124087 3.589841 4.973922 3.124549 4.451007 6.774110 1.754953 2.378882 2.905840 3.135677 2.279499 1.999729 3.590811 3.614390 3.915926 3.704222 6.549155 7.003820 3.887313 3.812693 4.837222 3.086443 3.909613 2.410009 0.986090 0.000000 3.851702 3.459857 4.790132 3.682633 5.648511 6.689277 3.162523 3.836679 3.059792 3.323239 3.668940 2.087570 4.768293 4.518521 4.887788 4.839414 6.593516 7.223074 4.154999 3.882354 4.997377 3.283869 4.234810 3.045068 0.966210 1.555265 0.000000 6.618475 6.457563 7.325653 2.126583 3.939772 6.474658 4.022525 4.176033 3.096282 3.621723 3.545516 3.294292 3.243690 3.674274 0.966156 1.554625 6.407691 6.402363 4.601425 5.307215 5.166741 6.437045 7.068219 5.586409 4.003731 3.853781 4.927565 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2435,2.8346,-.3346;1.1534,2.5583,-.0743;.0201,3.5644,.2563;-.7956,-1.9954,-.9399;-.3876,-.9107,2.8034;-4.4111,1.0763,-.7709;2.3274,-.7111,.8468;2.9711,-1.2942,1.2676;-.7176,-1.1677,-1.5282;-1.0114,-.379,-.9303;1.4671,-.8659,1.3009;.2834,-1.0337,-1.7076;-.1932,-1.0458,1.8678;-.6853,-.3515,1.3747;-.8919,-3.1019,.1861;-.6237,-2.534,.9423;-4.0025,1.3923,.0457;-4.4851,.9431,.752;-1.3556,.6946,.0842;-.8145,1.5118,-.0591;-2.3052,.9568,.0721;2.767,1.9582,.301;3.1199,2.4108,1.0769;2.6679,1.0202,.5712;1.8108,-.8663,-1.8325;2.0944,-.8087,-.8899;2.028,-.0092,-2.2223;-.1882,-3.7563,.086; 0.7293382 0.5974744 0.4357413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.766945256154 -688.766945256 1 6.863504953838e+02 -2.825318708203e+03 8.445242048219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1350.100S Tue Aug 1 13:01:12 2023 -19.17655 -19.14207 -19.13904 -19.13873 -19.13776 -19.13646 -19.13101 -19.12697 -19.12621 -1.08215 -1.03509 -1.03269 -1.03053 -1.02383 -1.01979 -1.01701 -1.00870 -1.00300 -0.57501 -0.57078 -0.55628 -0.54756 -0.54554 -0.54290 -0.54244 -0.53809 -0.53611 -0.53257 -0.45135 -0.43987 -0.42736 -0.41922 -0.41323 -0.40578 -0.39618 -0.38962 -0.37942 -0.34192 -0.33863 -0.33832 -0.33785 -0.33674 -0.33323 -0.32843 -0.32309 -0.00078 0.02755 0.03569 0.05023 0.05926 0.07104 0.08177 0.09417 0.10628 0.10934 0.11975 0.12165 0.12821 0.13607 0.13883 0.14953 0.15176 0.15714 0.16074 0.16507 0.17196 0.17802 0.18484 0.19422 0.19706 0.20390 0.21095 0.21666 0.21872 0.23072 0.23322 0.23894 0.24819 0.26039 0.26269 0.26479 0.26995 0.27300 0.27696 0.27825 0.27881 0.29285 0.29582 0.29873 0.30351 0.31634 0.31876 0.36173 0.36997 0.38796 0.39037 0.41237 0.44817 0.46300 0.47017 0.48615 0.49951 0.50176 0.51431 0.52602 0.53267 0.55046 0.55828 0.56381 0.58462 0.58808 0.58988 0.60763 0.61227 0.63377 0.64410 0.65859 0.67990 0.71236 0.90903 0.91760 0.92788 0.93981 0.95232 0.96327 0.97885 0.98637 1.00078 1.00484 1.01100 1.01980 1.02572 1.02904 1.04931 1.06043 1.06551 1.07546 1.08016 1.08519 1.09046 1.09906 1.10227 1.10931 1.11915 1.12337 1.13800 1.20523 1.21278 1.23163 1.25197 1.26364 1.28188 1.28582 1.29503 1.29884 1.31808 1.32946 1.33249 1.34680 1.35728 1.37621 1.39202 1.39728 1.40625 1.41812 1.42722 1.44354 1.44779 1.48486 1.51001 1.52355 1.53598 1.54979 1.57281 1.58415 1.59619 1.60774 1.61291 1.62850 1.63694 1.64197 1.67596 1.68171 1.69230 1.70665 1.74082 1.76925 1.79467 1.80883 1.82429 1.86767 1.90901 1.96903 2.00732 2.01955 2.02955 2.03829 2.03869 2.04800 2.08198 2.17042 2.19586 2.23373 2.24279 2.28608 2.32250 2.33566 2.34547 2.35998 2.40301 2.42162 2.44724 2.54226 2.56248 2.56321 2.57518 2.59343 2.60277 2.62853 2.64375 2.68389 2.69722 2.71074 2.72631 2.76952 2.77439 2.78491 2.80548 2.82792 2.88120 2.90358 3.07222 3.07612 3.09172 3.09955 3.10306 3.11239 3.11680 3.12284 3.13088 3.13651 3.14753 3.15193 3.16565 3.17927 3.18795 3.21094 3.27845 3.28219 3.29171 3.29793 3.30442 3.31123 3.31485 3.32604 3.32930 3.33558 3.48870 3.66175 3.67590 3.67855 3.70512 3.70780 3.71057 3.74016 3.75530 3.86169 3.86407 3.87766 3.89779 3.91254 3.91339 3.91711 3.92760 3.93928 3.96275 4.96509 4.97198 4.97871 4.98109 5.00415 5.02527 5.03331 5.03551 5.16291 5.36019 5.37364 5.37448 5.39291 5.41323 5.44764 5.47576 5.48486 5.58829 5.61790 5.63144 5.65349 5.66662 5.66981 5.68893 5.70484 5.72727 5.75156 49.85454 49.86074 49.87487 49.88444 49.89746 49.90358 49.92229 49.95186 49.97695 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.757955 0.441255 0.323462 0.472523 0.356980 0.324696 -0.737171 0.349004 -0.648836 0.498943 0.402664 0.512913 -0.695815 0.382029 -0.677911 0.376470 -0.644454 0.323828 -0.914812 0.451232 0.514587 -0.745428 0.324115 0.416211 -0.701759 0.404128 0.325387 0.323712 1.00000 -0.9901 -1.7536 6.4305 6.7385 -26.1908 -46.9485 -45.6461 -4.7995 7.7654 1.5870 13.4043 -7.3534 -6.0510 -4.7995 7.7654 1.5870 -96.1065 -9.1619 39.3900 41.4304 5.1558 30.7093 0.6605 2.8449 37.0120 2.8139 -798.8175 -901.7880 -369.0465 -46.3292 113.6810 -26.3589 87.6189 -7.9513 -45.7893 -496.9985 -240.3151 -269.9093 -3.3167 68.2001 11.2557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF99 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7669453 RMSD=8.622e-09 Dipole=-0.5458366,0.6560977,2.5099955 Quadrupole=-1.2734858,8.7844393,-7.5109535,-6.7923828,-0.4413375,-2.8717253 PG=C01 [X(H19O9)] 0 -2.0938306783 -1.5806647489 -1.2134624324 0 -2.4123000537 -0.6546110622 -1.3277580228 0 -2.8346471067 -2.0581267121 -0.8201684334 0 2.2990955601 0.3446535549 0.1172422237 0 -0.5278157074 0.8309280303 2.787083919 0 1.4886719863 -4.2434478955 1.0274844095 0 -0.9138514489 2.3936223781 -0.1537374816 0 -0.9626654276 3.3298967841 0.0754710322 0 1.9285577132 -0.2131842793 -0.6500228308 0 1.1708325733 -0.7786824787 -0.2356050961 0 -0.6414000944 1.916777264 0.6638938053 0 1.4756775649 0.4448797252 -1.2935457917 0 -0.0538779284 0.8586676781 1.9467445754 0 -0.120029342 -0.0415559793 1.5561735037 0 2.6248793995 1.1702055225 1.4263769828 0 1.7093426482 1.2058599256 1.7824208723 0 0.6718219928 -3.9364927045 1.4424514704 0 0.8770875677 -3.8911855042 2.3855107123 0 0.0167258175 -1.4616407588 0.4728988913 0 -0.7668148656 -1.5574415378 -0.1255305151 0 0.2419548833 -2.3562117052 0.8187674979 0 -2.8520328521 1.0340626348 -1.5719327584 0 -3.7275320633 1.2080377066 -1.2048934698 0 -2.2335594209 1.5718615346 -1.0324878454 0 0.7398893057 1.5032192817 -2.1392329379 0 0.1110818408 1.8937058124 -1.4876999368 0 0.1890749863 1.0790750232 -2.8102519908 0 2.8581236336 2.0821355995 1.2085720669 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0938,-1.5807,-1.2135;-2.4123,-.6546,-1.3278;-2.8346,-2.0581,-.8202;2.2991,.3447,.1172;-.5278,.8309,2.7871;1.4887,-4.2434,1.0275;-.9139,2.3936,-.1537;-.9627,3.3299,.0755;1.9286,-.2132,-.65;1.1708,-.7787,-.2356;-.6414,1.9168,.6639;1.4757,.4449,-1.2935;-.0539,.8587,1.9467;-.12,-.0416,1.5562;2.6249,1.1702,1.4264;1.7093,1.2059,1.7824;.6718,-3.9365,1.4425;.8771,-3.8912,2.3855;.0167,-1.4616,.4729;-.7668,-1.5574,-.1255;.242,-2.3562,.8188;-2.852,1.0341,-1.5719;-3.7275,1.208,-1.2049;-2.2336,1.5719,-1.0325;.7399,1.5032,-2.1392;.1111,1.8937,-1.4877;.1891,1.0791,-2.8103;2.8581,2.0821,1.2086; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF99 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 605.6898330517 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0250585676 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.985932 0.000000 0.965121 1.551090 0.000000 4.977492 5.028300 5.745207 0.000000 4.926718 4.763405 5.165305 3.918666 0.000000 4.994655 5.800388 5.184644 4.747210 5.736872 0.000000 4.279057 3.593800 4.894043 3.820305 3.352532 7.156683 0.000000 5.201394 4.466184 5.773845 4.421822 3.713056 8.016916 0.965158 0.000000 4.285683 4.415567 5.110859 1.018419 4.351740 4.387545 3.888577 4.630220 0.000000 3.501058 3.747937 4.245298 1.630755 3.822682 3.701488 3.796858 4.639936 1.032317 0.000000 4.226834 3.703350 4.776257 3.378893 2.387448 6.528229 0.984953 1.564084 3.587171 3.370280 0.000000 4.104952 4.040597 5.006798 1.636577 4.562297 5.231421 3.287341 4.017841 1.025802 1.645987 3.237294 0.000000 4.483153 4.309818 4.888371 3.024529 0.965172 5.408889 2.740012 3.230253 3.438331 2.990565 1.763657 3.606971 0.000000 3.733046 3.734622 4.133123 2.841099 1.562901 4.530268 3.079617 3.777461 3.015538 2.328122 2.214285 3.302090 0.983527 0.000000 6.066487 6.023985 6.728709 1.581615 3.450524 5.545965 4.064004 4.399965 2.590380 2.945268 3.436180 3.040517 2.746558 3.003288 0.000000 5.586069 5.488397 6.170488 1.965275 2.480887 5.505777 3.469962 3.816391 2.824628 2.881116 2.698610 3.177304 1.804575 2.225721 0.982978 0.000000 4.500293 5.287402 4.576356 4.767852 5.096613 0.966262 6.718075 7.572358 4.452062 3.610630 6.049089 5.227647 4.875912 3.976241 5.467454 5.256978 0.000000 5.207444 5.923162 5.235786 5.010936 4.943012 1.530477 7.010995 7.801603 4.883415 4.079732 6.245174 5.717974 4.860074 4.062227 5.439889 5.199638 0.966203 0.000000 2.704151 3.129509 3.187185 2.932303 3.302703 3.195722 4.015184 4.906729 2.544543 1.516698 3.447219 2.980552 2.749734 1.791320 3.825990 3.419848 2.737531 3.209516 0.000000 1.716131 2.228918 2.238110 3.616174 3.774222 3.692058 3.953900 4.895389 3.057311 2.091186 3.564985 3.225263 3.261930 2.354648 4.620830 4.172226 3.191885 3.801855 0.990571 0.000000 3.191759 3.814195 3.498635 3.466791 3.824222 2.271459 4.984233 5.859644 3.097506 2.112608 4.366089 3.718878 3.419839 2.456101 4.299202 3.971172 1.752443 2.283467 0.985196 1.596042 0.000000 2.745937 1.761989 3.182308 5.464679 4.944115 7.311006 2.759751 3.399192 5.025892 4.610343 3.265732 4.376496 4.499058 4.290204 6.245395 5.664570 6.797829 7.336605 4.317366 3.627135 5.175149 0.000000 3.232014 2.283504 3.407798 6.230065 5.129940 7.868354 3.229139 3.712965 5.858251 5.374063 3.676804 5.259625 4.852898 4.711587 6.875911 6.203520 7.268352 7.752135 4.895063 4.192702 5.705778 0.965134 0.000000 3.160807 2.253067 3.685539 4.834551 4.248255 7.205298 1.785811 2.435864 4.544875 4.213071 2.351946 3.885444 3.759718 3.710969 5.460016 4.858410 6.701383 7.155678 4.065970 3.573017 4.998507 0.981192 1.547270 0.000000 4.289214 3.905256 5.215403 2.977428 5.131048 6.604011 2.733106 3.337717 2.564512 3.002763 3.152223 1.541640 4.211974 4.096562 4.046932 4.050633 6.513337 7.042140 4.017038 3.961414 4.888038 3.666585 4.573617 3.173483 0.000000 4.124087 3.589841 4.973922 3.124549 4.451007 6.774110 1.754953 2.378882 2.905840 3.135677 2.279499 1.999729 3.590811 3.614390 3.915926 3.704222 6.549155 7.003820 3.887313 3.812693 4.837222 3.086443 3.909613 2.410009 0.986090 0.000000 3.851702 3.459857 4.790132 3.682633 5.648511 6.689277 3.162523 3.836679 3.059792 3.323239 3.668940 2.087570 4.768293 4.518521 4.887788 4.839414 6.593516 7.223074 4.154999 3.882354 4.997377 3.283869 4.234810 3.045068 0.966210 1.555265 0.000000 6.618475 6.457563 7.325653 2.126583 3.939772 6.474658 4.022525 4.176033 3.096282 3.621723 3.545516 3.294292 3.243690 3.674274 0.966156 1.554625 6.407691 6.402363 4.601425 5.307215 5.166741 6.437045 7.068219 5.586409 4.003731 3.853781 4.927565 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2435,2.8346,-.3346;1.1534,2.5583,-.0743;.0201,3.5644,.2563;-.7956,-1.9954,-.9399;-.3876,-.9107,2.8034;-4.4111,1.0763,-.7709;2.3274,-.7111,.8468;2.9711,-1.2942,1.2676;-.7176,-1.1677,-1.5282;-1.0114,-.379,-.9303;1.4671,-.8659,1.3009;.2834,-1.0337,-1.7076;-.1932,-1.0458,1.8678;-.6853,-.3515,1.3747;-.8919,-3.1019,.1861;-.6237,-2.534,.9423;-4.0025,1.3923,.0457;-4.4851,.9431,.752;-1.3556,.6946,.0842;-.8145,1.5118,-.0591;-2.3052,.9568,.0721;2.767,1.9582,.301;3.1199,2.4108,1.0769;2.6679,1.0202,.5712;1.8108,-.8663,-1.8325;2.0944,-.8087,-.8899;2.028,-.0092,-2.2223;-.1882,-3.7563,.086; 0.7293382 0.5974744 0.4357413 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 9.68D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 570 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774340760655 -688.791168208926 -0.016827448271 -688.791231284281 -0.000063075356 -688.791243516565 -0.000012232284 -688.791250034259 -0.000006517694 -688.791250086068 -0.000000051809 -688.791250117728 -0.000000031660 -688.791250117810 -0.000000000082 -688.791250117870 -0.000000000061 -688.791250118 9 6.862934139264e+02 -2.825441293453e+03 8.446795666682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1265.100S Tue Aug 1 13:03:51 2023 -19.17616 -19.14179 -19.13888 -19.13858 -19.13759 -19.13623 -19.13079 -19.12683 -19.12602 -1.08120 -1.03433 -1.03181 -1.02956 -1.02288 -1.01886 -1.01611 -1.00788 -1.00207 -0.57405 -0.56982 -0.55536 -0.54654 -0.54472 -0.54178 -0.54152 -0.53712 -0.53514 -0.53155 -0.45124 -0.43981 -0.42744 -0.41941 -0.41352 -0.40597 -0.39640 -0.38962 -0.37958 -0.34222 -0.33891 -0.33858 -0.33819 -0.33698 -0.33349 -0.32865 -0.32345 -0.00190 0.02659 0.03431 0.04861 0.05773 0.06925 0.08008 0.09260 0.10499 0.10818 0.11864 0.11990 0.12682 0.13483 0.13762 0.14834 0.14992 0.15557 0.15877 0.16345 0.17046 0.17606 0.18251 0.19171 0.19471 0.20141 0.20863 0.21128 0.21440 0.22712 0.22958 0.23413 0.24462 0.25678 0.25917 0.26148 0.26345 0.26892 0.27356 0.27462 0.27537 0.28761 0.29158 0.29532 0.29822 0.30926 0.31234 0.35109 0.35733 0.36995 0.37704 0.39533 0.43295 0.44681 0.45323 0.47104 0.47772 0.48277 0.49442 0.49983 0.50422 0.51315 0.51863 0.52894 0.53611 0.53882 0.55043 0.55921 0.56906 0.58158 0.58357 0.58958 0.59522 0.59797 0.62156 0.62981 0.64852 0.65870 0.66496 0.67703 0.68333 0.69235 0.70327 0.71309 0.72276 0.73612 0.74472 0.75650 0.76836 0.77991 0.79783 0.80044 0.81152 0.82249 0.82502 0.83173 0.84279 0.85434 0.86278 0.86741 0.87038 0.87835 0.89265 0.90046 0.90389 0.91069 0.91257 0.92180 0.93075 0.93486 0.94255 0.94521 0.95903 0.96333 0.97390 0.98175 0.98874 0.99967 1.01250 1.02007 1.02324 1.02860 1.03461 1.03761 1.04540 1.04942 1.06895 1.07096 1.08451 1.09378 1.09998 1.10126 1.10941 1.12406 1.12963 1.13696 1.14695 1.15129 1.15583 1.16300 1.17073 1.17288 1.19055 1.20550 1.21749 1.22084 1.23349 1.24335 1.26216 1.26734 1.27885 1.29650 1.30431 1.31048 1.31889 1.32802 1.33593 1.34040 1.34198 1.37063 1.38429 1.41608 1.42480 1.43436 1.44300 1.44984 1.47523 1.47997 1.48362 1.51629 1.53263 1.53549 1.53789 1.55247 1.56540 1.56675 1.58119 1.58560 1.59213 1.59908 1.60068 1.62887 1.64897 1.67025 1.68055 1.68201 1.70013 1.72063 1.73348 1.75325 1.78664 1.82612 1.83439 1.85093 1.88829 1.91331 1.94655 1.95298 2.00857 2.05682 2.06552 2.09995 2.13320 2.17931 2.20834 2.22052 2.24024 2.24945 2.32039 2.33829 2.36320 2.43905 2.67601 2.69775 2.70918 2.72206 2.72936 2.74110 2.75642 2.76617 2.78003 2.81212 2.81984 2.82293 2.86608 2.89066 2.91408 2.95423 2.98114 3.00263 3.06126 3.08946 3.09995 3.11366 3.13580 3.14585 3.15291 3.16698 3.18759 3.19813 3.21274 3.23397 3.25424 3.27343 3.28052 3.29831 3.31109 3.32860 3.34123 3.34712 3.35452 3.36680 3.37377 3.37938 3.40417 3.40884 3.41297 3.42006 3.42182 3.43805 3.46053 3.46665 3.47141 3.47167 3.49286 3.50005 3.50432 3.52008 3.53336 3.54044 3.55419 3.58106 3.58616 3.59766 3.60044 3.61421 3.65892 3.77306 3.80089 3.83045 3.84081 3.85718 3.90187 3.93721 3.96608 3.98393 4.00284 4.01181 4.01689 4.02300 4.02895 4.03785 4.05026 4.06603 4.10553 4.12217 4.13925 4.15161 4.17065 4.19202 4.19365 4.22149 4.22925 4.26872 4.28133 4.31274 4.33355 4.33556 4.35270 4.37485 4.39476 4.41224 4.42267 4.47414 4.55887 4.61638 4.62269 4.64478 4.65033 4.65535 4.66256 4.68539 4.72875 4.75825 4.80005 4.82912 4.83568 4.84694 4.85984 4.87314 4.89738 4.91298 4.92778 5.02336 5.05588 5.07478 5.07675 5.08769 5.10183 5.12216 5.13544 5.13812 5.15168 5.15842 5.18608 5.20704 5.21118 5.22423 5.23323 5.26524 5.27303 5.27710 5.29332 5.30871 5.31082 5.31957 5.32715 5.34355 5.36058 5.37379 5.38777 5.39335 5.40236 5.40473 5.42252 5.42586 5.42866 5.44526 5.44761 5.46658 5.47107 5.47534 5.48315 5.50935 5.52942 5.53847 5.55472 5.56746 5.57595 5.57856 5.58301 5.58597 5.58911 5.59547 5.61118 5.61703 5.63864 5.66666 5.68732 5.68920 5.70623 5.71607 5.72236 5.73179 5.75455 5.77482 5.77821 5.79226 5.83351 5.87202 5.89463 5.92062 5.94636 5.95968 6.74563 6.76898 6.93206 6.93599 6.94883 6.95334 6.97454 6.97681 6.98724 6.99029 7.00063 7.00558 7.01241 7.02336 7.03508 7.06242 7.08588 7.11063 7.16952 14.36348 14.37415 14.37832 14.37947 14.38752 14.39085 14.39214 14.39794 14.40015 14.40053 14.40472 14.40734 14.41461 14.41724 14.42406 14.42759 14.43864 14.44337 14.44908 14.45144 14.45937 14.46867 14.48763 14.48925 14.50595 14.51996 14.54713 14.63972 14.66119 14.66915 14.67061 14.67673 14.68337 14.68715 14.71369 14.86583 14.88734 15.02981 15.04646 15.04843 15.05565 15.05977 15.06196 15.06488 15.06912 49.96345 49.98700 50.00029 50.01066 50.02516 50.03080 50.05819 50.07896 50.08192 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.806202 0.501638 0.299255 0.576803 0.314015 0.299750 -0.744640 0.300999 -0.853739 0.646456 0.450490 0.627907 -0.712700 0.436730 -0.759458 0.442712 -0.613780 0.297312 -0.998631 0.505300 0.529891 -0.794722 0.299581 0.482868 -0.803035 0.481064 0.304609 0.289528 1.00000 -1.0468 -1.7965 6.0756 6.4216 -26.1888 -46.1830 -45.1785 -4.7924 7.4107 1.5241 12.9946 -6.9995 -5.9951 -4.7924 7.4107 1.5241 -93.2412 -9.6178 37.6410 39.4100 5.2173 29.5163 0.6306 2.2425 35.1584 2.4537 -813.3147 -896.6694 -365.4389 -46.0528 109.7760 -25.2909 86.6923 -8.6862 -44.2930 -488.4322 -239.1310 -267.6027 -3.3270 66.1997 10.5118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF99 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7912501 RMSD=4.263e-09 Dipole=-0.4550351,0.6184772,2.406926 Quadrupole=-1.3169917,8.6138725,-7.2968807,-6.4580269,-0.3976845,-2.8330022 PG=C01 [X(H19O9)] 0 -2.0938306783 -1.5806647489 -1.2134624324 0 -2.4123000537 -0.6546110622 -1.3277580228 0 -2.8346471067 -2.0581267121 -0.8201684334 0 2.2990955601 0.3446535549 0.1172422237 0 -0.5278157074 0.8309280303 2.787083919 0 1.4886719863 -4.2434478955 1.0274844095 0 -0.9138514489 2.3936223781 -0.1537374816 0 -0.9626654276 3.3298967841 0.0754710322 0 1.9285577132 -0.2131842793 -0.6500228308 0 1.1708325733 -0.7786824787 -0.2356050961 0 -0.6414000944 1.916777264 0.6638938053 0 1.4756775649 0.4448797252 -1.2935457917 0 -0.0538779284 0.8586676781 1.9467445754 0 -0.120029342 -0.0415559793 1.5561735037 0 2.6248793995 1.1702055225 1.4263769828 0 1.7093426482 1.2058599256 1.7824208723 0 0.6718219928 -3.9364927045 1.4424514704 0 0.8770875677 -3.8911855042 2.3855107123 0 0.0167258175 -1.4616407588 0.4728988913 0 -0.7668148656 -1.5574415378 -0.1255305151 0 0.2419548833 -2.3562117052 0.8187674979 0 -2.8520328521 1.0340626348 -1.5719327584 0 -3.7275320633 1.2080377066 -1.2048934698 0 -2.2335594209 1.5718615346 -1.0324878454 0 0.7398893057 1.5032192817 -2.1392329379 0 0.1110818408 1.8937058124 -1.4876999368 0 0.1890749863 1.0790750232 -2.8102519908 0 2.8581236336 2.0821355995 1.2085720669