Gaussian 16 GINC-DEPAZ07 LAMSABHI Optimization basicity/ CONF28 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:-2.3897,-1.2093,-.5891;-2.6363,-.2799,-.3634;-3.2104,-1.7115,-.6089;2.1242,1.1061,.6686;.913,-1.8821,.0462;-1.2229,-1.6607,.5388;-2.7976,1.3989,-.0502;-3.4488,1.7261,-.6788;1.322,1.7042,.9321;.7715,1.1885,1.644;-1.9399,1.6919,-.4122;.7281,1.7964,.1062;1.6106,-1.7682,-.6389;1.948,-2.6509,-.8233;3.217,.1698,.284;2.7169,-.6052,-.0697;-.4477,-1.8128,1.1357;-.6302,-2.6313,1.6095;-.0437,.4059,2.6033;.519,.1604,3.3463;-.2328,-.441,2.131;-.2236,-.4779,-2.3306;.4837,-.9671,-1.8692;-1.04,-.8259,-1.9346;-.2349,1.8542,-1.0831;-.0488,2.571,-1.6999;-.185,1.0057,-1.6072;3.6698,.5472,-.4786; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228848/Gau-14688.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228848/" 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/ CONF28 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 5 6 7 7 9 9 10 11 12 13 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 10 12 19 25 25 14 16 23 16 28 18 21 20 21 23 24 27 26 27 0.9876 0.9624 1.6844 1.7155 1.0347 1.4896 0.9843 1.7445 0.9901 0.9624 0.976 1.0372 1.0215 1.4823 1.8394 1.5313 0.9628 1.703 1.8507 0.9879 0.9638 0.9632 1.7085 0.9639 0.9879 0.976 0.9719 1.651 0.9638 0.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 10 12 12 14 16 23 16 23 23 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.4295 105.7946 117.6892 106.0839 98.2436 104.5022 107.3965 107.2847 106.9268 105.9923 107.8679 94.6617 117.5406 118.8746 108.7932 102.3674 107.6219 105.1769 103.904 114.9198 107.3155 106.1821 109.0431 114.8084 108.2004 104.3879 105.1898 103.6922 103.0824 99.3727 107.2351 118.5568 99.3659 113.8133 110.1273 106.6399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 1 9 7 9 13 17 13 22 1 9 13 1 9 7 9 13 17 13 22 2 4 5 6 10 11 12 16 21 23 27 2 4 5 6 10 11 12 16 21 23 27 7 15 17 17 19 25 25 15 19 22 25 7 15 17 17 19 25 25 15 19 22 25 4 1 4 12 1 6 5 7 4 6 2 4 1 4 12 1 6 5 7 4 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4121 174.0724 171.3252 177.054 167.8274 177.1533 169.8292 172.6406 168.1982 173.2907 175.6527 181.1982 171.0121 183.0625 179.124 177.2352 176.5759 179.7177 177.5347 173.3868 177.6828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 6 6 2 2 2 3 3 3 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 23 23 14 14 14 16 16 16 23 23 23 5 5 14 14 16 16 5 5 6 6 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 8 11 8 11 5 18 21 5 18 21 12 26 27 12 26 27 16 28 16 28 20 21 20 21 11 26 27 11 26 27 4 28 4 28 4 28 6 18 21 6 18 21 6 18 21 24 27 24 27 24 27 10 20 10 20 10 20 11 12 26 11 12 26 -53.2698 -160.1205 178.8788 72.0281 -110.3598 127.5328 1.2331 130.0003 7.8929 -118.4068 -92.634 134.218 20.3578 160.2266 27.0785 -86.7816 60.5527 170.775 -52.9967 57.2256 56.5386 -54.9124 170.5561 59.1051 137.6654 -89.0071 31.4154 23.6968 157.0244 -82.5532 -46.893 -157.3874 -167.1427 82.3629 52.8684 -57.626 -104.3958 11.2747 141.8673 125.7521 -118.5774 12.0152 16.4694 132.1399 -97.2675 -21.4459 79.2039 87.9488 -171.4015 -130.4765 -29.8268 26.3345 -86.2474 -84.2637 163.1543 155.2989 42.717 -116.5237 -6.0388 120.066 -10.737 99.7478 -134.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 632.3279178756 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 29 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00134 0.00218 0.00255 0.00342 0.00383 0.00448 0.00648 0.00754 0.00790 0.01024 0.01170 0.01304 0.01521 0.01608 0.02024 0.02271 0.02481 0.02750 0.02777 0.03109 0.03504 0.03863 0.03996 0.04192 0.04332 0.04555 0.04671 0.04952 0.05062 0.05300 0.05355 0.05533 0.05620 0.05686 0.05944 0.06106 0.06473 0.06550 0.06619 0.07006 0.07038 0.07457 0.07486 0.07723 0.08080 0.08404 0.08411 0.08644 0.09001 0.09518 0.09983 0.10164 0.10656 0.11077 0.11364 0.11956 0.12371 0.20287 0.37901 0.39695 0.41996 0.44562 0.46978 0.47465 0.49053 0.49158 0.49658 0.50440 0.53188 0.53398 0.54662 0.54774 0.54831 0.54890 0.54970 0.55230 0.58341 -4.78495011e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.86442 1.82341 3.30611 3.33243 1.93739 2.90859 1.86097 3.35185 1.86445 1.82408 1.85138 1.94646 1.92484 2.87151 3.45265 2.94649 1.82411 3.28522 3.50155 1.86590 1.82546 1.82461 3.29176 1.82567 1.86659 1.84904 1.84896 3.20988 1.82501 1.88177 1.86340 1.89622 2.11063 1.95142 1.71952 1.83641 1.87420 1.87376 1.87759 1.85496 1.94229 1.64761 2.07427 2.07769 1.82070 1.79496 1.94132 1.84667 1.84055 2.05914 1.83278 1.85486 1.86234 1.99973 1.94178 1.85692 1.84882 1.81464 1.85407 1.71646 1.79543 2.11287 1.77456 2.00620 1.88063 1.87127 2.92560 3.07638 3.00625 2.95404 3.09213 2.90668 3.08017 2.96999 3.03319 2.93782 2.98371 3.08639 3.19042 2.95704 3.19418 3.14161 3.13308 3.09946 3.10846 3.04420 3.06051 3.05880 -0.64050 -2.54320 -2.98770 1.39278 -1.94187 2.12227 -0.05011 2.15440 -0.06464 -2.23702 -1.68115 2.29797 0.23915 2.61287 0.30881 -1.75002 1.01290 2.97863 -0.98064 0.98509 1.11225 -0.89395 3.11164 1.10544 2.44687 -1.49717 0.59317 0.45455 2.79370 -1.39915 -0.82092 -2.83022 -2.99148 1.28241 0.90714 -1.10216 -1.83613 0.23265 2.51595 2.08733 -2.12708 0.15622 0.26879 2.33757 -1.66231 -0.27782 1.47335 1.63371 -2.89830 -2.23463 -0.48346 0.47517 -1.58643 -1.45023 2.77135 2.77565 0.71404 -2.00399 -0.16548 2.04465 -0.15370 1.68481 -2.38824 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00013 0.00003 -0.00001 0.00008 -0.00001 0.00011 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00002 0.00017 -0.00000 -0.00004 -0.00007 -0.00000 0.00000 -0.00000 -0.00022 -0.00000 0.00002 0.00001 -0.00000 0.00006 0.00000 -0.00000 0.00002 -0.00045 0.00004 -0.00015 -0.00006 -0.00000 0.00003 -0.00005 -0.00004 0.00001 0.00029 0.00001 0.00001 -0.00006 -0.00021 -0.00003 -0.00007 -0.00002 0.00001 -0.00005 -0.00013 0.00001 0.00021 -0.00002 0.00002 0.00006 -0.00002 -0.00000 -0.00006 -0.00004 0.00027 -0.00014 -0.00002 -0.00004 -0.00005 -0.00002 0.00009 -0.00004 -0.00003 0.00004 -0.00004 0.00001 -0.00005 0.00000 0.00000 0.00001 0.00005 -0.00006 -0.00007 0.00000 0.00019 0.00008 0.00006 -0.00007 0.00001 0.00022 0.00012 0.00000 -0.00014 -0.00007 0.00015 0.00023 -0.00027 -0.00016 -0.00035 0.00008 0.00019 -0.00000 -0.00010 -0.00020 -0.00009 0.00007 -0.00003 0.00008 -0.00031 -0.00040 -0.00025 -0.00034 -0.00020 -0.00022 -0.00026 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1.86445 1.82408 1.85139 1.94641 1.92485 2.87168 3.45250 2.94645 1.82411 3.28509 3.50153 1.86590 1.82546 1.82461 3.29170 1.82566 1.86659 1.84904 1.84898 3.20979 1.82501 1.88179 1.86349 1.89584 2.11063 1.95131 1.71951 1.83641 1.87416 1.87367 1.87762 1.85499 1.94264 1.64766 2.07426 2.07759 1.82047 1.79492 1.94116 1.84662 1.84060 2.05917 1.83257 1.85485 1.86247 1.99976 1.94195 1.85720 1.84879 1.81461 1.85412 1.71663 1.79560 2.11278 1.77445 2.00634 1.88052 1.87123 2.92546 3.07629 3.00619 2.95414 3.09204 2.90689 3.08019 2.97005 3.03303 2.93772 2.98365 3.08628 3.19043 2.95703 3.19445 3.14166 3.13314 3.09944 3.10865 3.04444 3.06051 3.05882 -0.64053 -2.54317 -2.98756 1.39299 -1.94217 2.12201 -0.05057 2.15427 -0.06473 -2.23732 -1.68125 2.29760 0.23896 2.61285 0.30852 -1.75013 1.01248 2.97804 -0.98101 0.98455 1.11213 -0.89428 3.11140 1.10498 2.44671 -1.49721 0.59310 0.45445 2.79372 -1.39916 -0.82059 -2.82965 -2.99157 1.28255 0.90754 -1.10153 -1.83602 0.23282 2.51597 2.08712 -2.12723 0.15593 0.26881 2.33764 -1.66239 -0.27795 1.47339 1.63360 -2.89824 -2.23510 -0.48376 0.47547 -1.58639 -1.44996 2.77137 2.77575 0.71390 -2.00390 -0.16527 2.04496 -0.15358 1.68505 -2.38791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001496 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.367466e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 10 12 19 25 25 14 16 23 16 28 18 21 20 21 23 24 27 26 27 0.9866 0.9649 1.7495 1.7634 1.0252 1.5392 0.9848 1.7737 0.9866 0.9653 0.9797 1.03 1.0186 1.5195 1.8271 1.5592 0.9653 1.7385 1.8529 0.9874 0.966 0.9655 1.7419 0.9661 0.9878 0.9785 0.9784 1.6986 0.9658 0.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 10 12 12 14 16 23 16 23 23 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.7649 108.6456 120.9303 111.8082 98.5215 105.2184 107.3837 107.3587 107.5777 106.2814 111.2852 94.4013 118.8472 119.0431 104.3184 102.8434 111.2297 105.8066 105.4555 117.9799 105.0105 106.2756 106.7041 114.5763 111.2556 106.3936 105.9298 103.9713 106.2303 98.346 102.8708 121.0584 101.6747 114.9466 107.7519 107.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 13 1 9 7 9 13 17 13 22 1 9 13 1 9 7 9 13 17 13 2 4 5 6 10 11 12 16 21 23 27 2 4 5 6 10 11 12 16 21 23 7 15 17 17 19 25 25 15 19 22 25 7 15 17 17 19 25 25 15 19 22 4 1 4 12 1 6 5 7 4 6 2 4 1 4 12 1 6 5 7 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.6247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2638 172.2456 169.2542 177.166 166.5404 176.4806 170.1679 173.7889 168.3248 170.9539 176.8374 182.7974 169.4262 183.0129 180.0008 179.5123 177.5859 178.1016 174.4198 175.3542 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 3 3 6 6 2 2 2 3 3 3 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 23 23 14 14 14 16 16 16 23 23 23 5 5 14 14 16 16 5 5 6 6 18 18 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 8 11 8 11 5 18 21 5 18 21 12 26 27 12 26 27 16 28 16 28 20 21 20 21 11 26 27 11 26 27 4 28 4 28 4 28 6 18 21 6 18 21 6 18 21 24 27 24 27 24 27 10 20 10 20 10 20 11 12 26 11 12 -36.6981 -145.7149 -171.1829 79.8003 -111.2612 121.597 -2.8709 123.4381 -3.7037 -128.1716 -96.3229 131.6642 13.7021 149.7063 17.6934 -100.2687 58.035 170.663 -56.1863 56.4416 63.7273 -51.2198 178.2839 63.3368 140.1956 -85.7813 33.9863 26.0439 160.067 -80.1654 -47.035 -162.1594 -171.399 73.4765 51.9755 -63.1489 -105.2025 13.3298 144.1533 119.595 -121.8727 8.9508 15.4006 133.9329 -95.2436 -15.9181 84.417 93.6046 -166.0603 -128.035 -27.6999 27.2255 -90.896 -83.0918 158.7868 159.0329 40.9114 -114.8204 -9.4812 117.1497 -8.8065 96.5327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0271624757 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:-2.3897,-1.2093,-.5891;-2.6363,-.28,-.3634;-3.2104,-1.7115,-.6089;2.1242,1.1061,.6686;.913,-1.8821,.0462;-1.2229,-1.6607,.5388;-2.7976,1.399,-.0502;-3.4488,1.7261,-.6788;1.3221,1.7042,.932;.7715,1.1885,1.6439;-1.9398,1.6919,-.4122;.7281,1.7964,.1062;1.6106,-1.7682,-.6389;1.948,-2.6509,-.8233;3.217,.1698,.284;2.7169,-.6052,-.0697;-.4477,-1.8128,1.1357;-.6302,-2.6313,1.6095;-.0437,.4059,2.6033;.519,.1604,3.3463;-.2328,-.441,2.131;-.2236,-.4779,-2.3306;.4837,-.9671,-1.8692;-1.04,-.8259,-1.9346;-.2349,1.8542,-1.0831;-.0488,2.571,-1.6999;-.185,1.0057,-1.6072;3.6698,.5472,-.4786; 0.000000 0.987627 0.000000 0.962361 1.561791 0.000000 5.226701 5.064489 6.166783 0.000000 3.429869 3.915647 4.178577 3.283906 0.000000 1.684448 2.172190 2.295654 4.344603 2.203110 0.000000 2.694391 1.715476 3.187091 4.982676 4.954127 3.491194 0.000000 3.121912 2.187201 3.446578 5.767039 5.707034 4.231784 0.962396 0.000000 4.957733 4.613421 5.880850 1.034674 3.716640 4.237198 4.246144 5.035535 0.000000 4.552922 4.218915 5.416740 1.669744 3.464350 3.649273 3.956400 4.847192 1.037199 0.000000 2.941189 2.091803 3.638160 4.245920 4.595901 3.557889 0.976032 1.532741 3.528041 3.439830 0.000000 4.386093 3.981290 5.322401 1.655897 3.683609 3.993110 3.551462 4.250594 1.021468 1.654117 2.719803 0.000000 4.039431 4.508514 4.821383 3.199187 0.984321 3.070340 5.459798 6.148903 3.822048 3.828491 4.962749 3.746970 0.000000 4.576985 5.181587 5.247610 4.046207 1.555052 3.590298 6.286490 6.950168 4.737022 4.713004 5.843308 4.704277 0.962846 0.000000 5.839463 5.906174 6.756331 1.489570 3.094397 4.809200 6.148047 6.912495 2.522928 2.977891 5.421689 2.978640 2.681037 3.285202 0.000000 5.168327 5.371092 6.053663 1.955787 2.213080 4.123830 5.867441 6.619818 2.877918 3.152574 5.203763 3.123149 1.702992 2.311621 0.987895 0.000000 2.666556 3.063873 3.269024 3.918326 1.744485 0.990128 4.152624 4.982307 3.942421 3.279168 4.111655 3.933018 2.717977 3.206091 4.252765 3.595204 0.000000 3.154594 3.666826 3.524849 4.737156 2.320949 1.561911 4.867749 5.671637 4.802744 4.069024 4.948954 4.869188 3.289586 3.544858 4.940054 4.257647 0.963155 0.000000 4.278279 3.999194 4.982936 2.988842 3.562141 3.150150 3.951123 4.910189 2.518659 1.482331 3.787113 2.960482 4.239630 5.005167 4.008333 3.973375 2.690686 3.248999 0.000000 5.081745 4.890042 5.749491 3.262126 3.901040 3.772661 4.906182 5.864882 2.976026 2.004709 4.745303 3.635744 4.559901 5.227886 4.081299 4.133522 3.116921 3.482942 0.963861 0.000000 3.555430 3.467681 4.241136 3.176129 2.781400 2.236750 3.836801 4.788904 2.908015 1.975113 3.732377 3.166814 3.582123 4.285704 3.960506 3.683830 1.708460 2.286343 0.987921 1.550488 0.000000 2.873995 3.119298 3.661532 4.125103 2.985431 3.260559 3.917687 4.241231 4.218445 4.423147 3.366560 3.466377 2.809095 3.421996 4.369618 3.711374 3.721217 4.508535 5.015623 5.760770 4.461736 0.000000 3.155007 3.531897 3.973535 3.664676 2.165661 3.031865 4.435595 4.912811 3.960497 4.131812 3.881639 3.405687 1.850700 2.464375 3.660547 2.890666 3.257617 4.013937 4.708107 5.336132 4.097765 0.976021 0.000000 1.943961 2.305337 2.692970 4.530081 2.975462 2.616887 3.404382 3.727172 4.494232 4.488358 3.076769 3.763909 3.097182 3.673450 4.902650 4.200094 3.278952 3.998493 4.806456 5.593875 4.162747 0.971850 1.531720 0.000000 3.777894 3.292336 4.668295 3.032035 4.068538 3.995199 2.800314 3.241814 2.550926 2.982035 1.839385 1.531301 4.089586 5.012848 4.076985 3.973505 4.291333 5.246521 3.965255 4.801758 3.949416 2.644849 3.015710 2.925120 0.000000 4.583048 4.075442 5.433754 3.532363 4.878930 4.929286 3.413392 3.649210 3.091583 3.710191 2.450935 2.113178 4.765247 5.658964 4.513019 4.516087 5.236191 6.193051 4.817160 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3.596702 3.017627 3.376178 2.250793 2.090344 3.593826 4.442652 3.996455 3.710032 4.101489 5.040953 4.266733 5.131797 4.087776 1.698596 2.184421 2.079667 0.995790 1.579093 0.000000 6.358261 6.435832 7.283197 2.092589 3.810805 5.567956 6.558641 7.316134 3.067772 3.712128 5.779642 3.356685 3.165566 3.696328 0.965993 1.558109 5.148276 5.912610 4.906512 5.133140 4.878726 4.432501 3.789056 5.110933 4.269300 4.507157 4.110026 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= 1.83D-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 -3.73465294e-02 1.45931046e+00 2.54454889e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 0.002060613 0.000125965 -0.001604235 -0.000826236 0.000743796 -0.000057932 -0.002099584 -0.001679348 -0.000237381 -0.002056538 0.001482488 0.000768101 -0.001620629 -0.000249783 0.001602107 -0.000531201 -0.000098634 -0.000603483 -0.000513865 -0.000490567 0.002471345 -0.003015320 0.001297691 -0.001380193 0.000189182 0.000269810 0.000560385 0.001168271 0.001581888 -0.001863811 0.003758208 0.001109592 -0.001016500 0.000781664 -0.000000659 0.001017813 0.000092418 0.001513830 -0.001266342 0.001241326 -0.002402452 -0.000857691 0.001927978 -0.000499258 0.001383464 -0.000994238 -0.001419602 -0.000780506 0.001263288 0.000622004 -0.000241474 -0.000256207 -0.002136303 0.001597816 -0.001875333 0.000609438 0.001103658 0.001159098 -0.000165567 0.002854312 -0.000319071 -0.001447846 -0.000983065 0.000396763 0.000602422 -0.002616183 0.002439063 -0.001526231 0.001118775 -0.003038831 -0.001475950 0.001728583 -0.001757149 0.000112253 0.000205142 0.000233587 0.001969849 -0.001153049 -0.000054892 0.000524110 -0.000117040 0.002247637 0.001027061 -0.001632614 0.003758208 0.001425135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.772957043471 -688.772957501240 -0.000000457769 -688.772957502437 -0.000000001198 -688.772957506323 -0.000000003886 -688.772957506456 -0.000000000133 -688.772957506 5 6.863626344183e+02 -2.870021143249e+03 8.668669958459e+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) PT26044.800S Tue Aug 1 12:51:05 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 -0.782137 0.430422 0.360494 0.505828 0.390703 0.443294 -0.721448 0.326174 -0.687637 0.505157 0.398388 0.491606 -0.723556 0.351432 -0.721733 0.425744 -0.738873 0.342576 -0.727247 0.333847 0.425796 -0.694520 0.376874 0.342759 -0.757082 0.342466 0.432156 0.328515 1.00000 -19.17545 -19.14234 -19.13861 -19.13786 -19.13742 -19.13568 -19.13371 -19.12884 -19.12042 -1.08078 -1.03646 -1.03353 -1.03052 -1.02265 -1.01809 -1.01383 -1.01161 -1.00087 -0.57596 -0.57336 -0.55565 -0.55234 -0.54828 -0.54450 -0.54286 -0.53863 -0.53236 -0.52591 -0.44802 -0.44139 -0.42909 -0.41990 -0.40847 -0.40204 -0.40068 -0.39368 -0.37936 -0.34444 -0.34051 -0.33912 -0.33722 -0.33320 -0.33049 -0.32611 -0.32382 0.00011 0.03456 0.04062 0.04764 0.06847 0.07363 0.08183 0.09885 0.10327 0.10838 0.12605 0.13009 0.13485 0.13659 0.14020 0.14334 0.15522 0.16517 0.16726 0.17117 0.17775 0.18586 0.18998 0.19631 0.21013 0.21382 0.21888 0.22422 0.23465 0.23932 0.24253 0.24697 0.24882 0.26165 0.26554 0.27073 0.27213 0.27303 0.28278 0.28465 0.29310 0.29847 0.30508 0.31143 0.33222 0.34847 0.35896 0.37130 0.40039 0.41168 0.43023 0.44852 0.45857 0.46569 0.47416 0.50280 0.51589 0.52650 0.52967 0.53754 0.54019 0.55324 0.56022 0.57152 0.58534 0.58644 0.59989 0.61247 0.62673 0.63254 0.63547 0.66156 0.67377 0.68124 0.91662 0.93804 0.95032 0.95322 0.95956 0.97225 0.98668 1.00261 1.01247 1.01997 1.02025 1.03756 1.04175 1.05017 1.05950 1.06295 1.06976 1.07494 1.08016 1.08675 1.09863 1.10554 1.11903 1.12920 1.14894 1.15699 1.16388 1.18569 1.21274 1.22092 1.25890 1.26678 1.27238 1.29073 1.29433 1.30835 1.31833 1.33222 1.34411 1.35343 1.36037 1.37887 1.39129 1.39602 1.41638 1.43232 1.45390 1.46236 1.48608 1.49462 1.52022 1.52595 1.55946 1.56412 1.58465 1.59243 1.61083 1.62101 1.62582 1.63960 1.64750 1.65734 1.67532 1.68320 1.73324 1.73938 1.74421 1.77101 1.78217 1.81568 1.85073 1.85569 1.89410 2.00806 2.01279 2.02579 2.02911 2.04266 2.04759 2.05544 2.19450 2.21651 2.24381 2.26602 2.28856 2.30463 2.32061 2.34635 2.36352 2.37886 2.40099 2.41270 2.46800 2.54593 2.55691 2.57750 2.58734 2.59530 2.62259 2.63467 2.67930 2.69214 2.69672 2.72051 2.73217 2.75504 2.77533 2.79150 2.82309 2.84655 2.85823 2.86802 3.07157 3.08503 3.09057 3.09555 3.10885 3.11590 3.12828 3.13599 3.13851 3.14812 3.15884 3.16433 3.16747 3.17189 3.19526 3.20160 3.27647 3.28353 3.29108 3.29332 3.30095 3.30753 3.31999 3.33155 3.34433 3.36943 3.52395 3.65803 3.68176 3.69217 3.70692 3.71679 3.72306 3.74572 3.76005 3.84938 3.86948 3.90037 3.90598 3.91887 3.92284 3.93187 3.93698 3.94565 3.94939 4.95843 4.97578 5.00287 5.01285 5.03735 5.03920 5.04622 5.05973 5.15081 5.36120 5.38692 5.40151 5.42642 5.45207 5.45337 5.47197 5.49679 5.63744 5.64565 5.64881 5.65642 5.66194 5.67205 5.68236 5.72319 5.74270 5.75486 49.85244 49.87763 49.89502 49.91350 49.91883 49.92374 49.92594 49.93135 49.96474 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 -0.760780 0.410463 0.360371 0.501884 0.382560 0.420994 -0.723191 0.333878 -0.662194 0.499780 0.391196 0.498745 -0.714635 0.352759 -0.723617 0.415726 -0.724413 0.344710 -0.735240 0.343517 0.421268 -0.717594 0.371812 0.361362 -0.748007 0.348256 0.419396 0.330994 1.00000 -8.41204979e-02 1.19363919e+00 -9.02025273e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2138 3.0339 -0.0229 3.0415 -33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309 5.7912 1.2675 -7.0587 -0.8749 -0.1123 18.2309 66.9258 47.2576 42.5464 2.4512 16.0309 -35.7879 -33.1907 -13.1223 -4.9366 20.1562 -894.8109 -638.4051 -552.8594 -6.0092 61.0470 -54.3805 92.3966 -34.7760 104.2935 -216.7411 -268.9555 -175.0780 37.5388 2.4581 13.7668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7729575 9.087E-9 1.019E-5 4.1137196,6.0153994,-10.1291189,1.3476866,1.5100895,-11.2107594 C01 [X(H19O9)] 0.0363792 -1.1716105 -0.2407021 -0.000007434 0.000011799 -0.000011018 0.000003026 -0.000001087 -0.000007437 0.000004410 0.000000395 -0.000007504 0.000000796 -0.000006764 0.000000800 -0.000010302 -0.000003778 0.000005245 -0.000005880 -0.000008659 -0.000006064 0.000001242 0.000009468 0.000002007 0.000002415 -0.000000259 -0.000000859 -0.000003908 -0.000004741 0.000027506 0.000006296 0.000006839 0.000001950 0.000010397 0.000003499 -0.000003537 -0.000016955 -0.000005474 -0.000023801 0.000003828 0.000008634 0.000009639 -0.000002674 0.000001576 -0.000006907 0.000009215 -0.000010288 0.000010277 -0.000005243 -0.000004693 0.000000613 0.000003023 -0.000009169 -0.000012698 -0.000011129 -0.000004285 -0.000010092 0.000011360 -0.000017586 -0.000014275 -0.000012728 -0.000011646 0.000000798 -0.000003309 0.000010559 0.000019534 0.000011579 0.000029972 0.000008601 -0.000002951 -0.000000437 -0.000012609 -0.000007458 -0.000013420 0.000000473 0.000020460 0.000016383 0.000031888 -0.000003619 0.000001936 -0.000004802 0.000008938 -0.000000246 -0.000003205 -0.000003396 0.000001474 0.000005476 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:-2.3862,-1.1765,-.618;-2.6523,-.2589,-.3722;-3.1999,-1.6657,-.79;2.0818,1.1708,.618;.9651,-1.9924,.0859;-1.2206,-1.7533,.5524;-2.7442,1.4543,.0359;-3.463,1.8964,-.4326;1.2721,1.7371,.8913;.7381,1.1955,1.586;-1.9245,1.7537,-.4093;.6839,1.8444,.0667;1.6661,-1.8395,-.5887;2.0269,-2.7081,-.8057;3.2315,.2211,.2369;2.7555,-.5789,-.0922;-.4547,-1.9344,1.1474;-.681,-2.7302,1.6452;-.0909,.3687,2.5545;.3973,.1892,3.3686;-.2306,-.5088,2.1231;-.1962,-.5425,-2.256;.5265,-1.0123,-1.7931;-1.0075,-.859,-1.8099;-.2687,1.9096,-1.1659;-.073,2.6156,-1.7951;-.1895,1.0469,-1.6569;3.7295,.5601,-.5182; Gaussian 16 GINC-DEPAZ07 LAMSABHI Optimization basicity/ CONF28 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:-2.3862,-1.1765,-.618;-2.6523,-.2589,-.3722;-3.1999,-1.6657,-.79;2.0818,1.1708,.618;.9651,-1.9924,.0859;-1.2206,-1.7533,.5524;-2.7442,1.4543,.0359;-3.463,1.8964,-.4326;1.2721,1.7371,.8913;.7381,1.1955,1.586;-1.9245,1.7537,-.4093;.6839,1.8444,.0667;1.6661,-1.8395,-.5887;2.0269,-2.7081,-.8057;3.2315,.2211,.2369;2.7555,-.5789,-.0922;-.4547,-1.9344,1.1474;-.681,-2.7302,1.6452;-.0909,.3687,2.5545;.3973,.1892,3.3686;-.2306,-.5089,2.1231;-.1962,-.5425,-2.256;.5265,-1.0123,-1.7931;-1.0075,-.859,-1.8099;-.2687,1.9096,-1.1659;-.073,2.6156,-1.7951;-.1895,1.0469,-1.6569;3.7295,.5601,-.5182; Optimization basicity/ CONF28 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/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 5 6 7 7 9 9 10 11 12 13 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 10 12 19 25 25 14 16 23 16 28 18 21 20 21 23 24 27 26 27 0.9866 0.9649 1.7495 1.7634 1.0252 1.5392 0.9848 1.7737 0.9866 0.9653 0.9797 1.03 1.0186 1.5195 1.8271 1.5592 0.9653 1.7385 1.8529 0.9874 0.966 0.9655 1.7419 0.9661 0.9878 0.9785 0.9784 1.6986 0.9658 0.9958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 4 4 10 5 5 5 14 14 16 4 4 16 5 5 5 6 6 18 10 10 20 23 23 24 11 11 11 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 6 8 11 11 10 12 12 14 16 23 16 23 23 16 28 28 6 18 21 18 21 21 20 21 21 24 27 27 12 26 27 26 27 27 106.7649 108.6456 120.9303 111.8082 98.5215 105.2184 107.3837 107.3587 107.5777 106.2814 111.2852 94.4013 118.8472 119.0431 104.3184 102.8434 111.2297 105.8066 105.4555 117.9799 105.0105 106.2756 106.7041 114.5763 111.2556 106.3936 105.9298 103.9713 106.2303 98.346 102.8708 121.0584 101.6747 114.9466 107.7519 107.2157 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 9 13 1 9 7 9 13 17 13 22 1 9 13 1 9 7 9 13 17 13 22 2 4 5 6 10 11 12 16 21 23 27 2 4 5 6 10 11 12 16 21 23 27 7 15 17 17 19 25 25 15 19 22 25 7 15 17 17 19 25 25 15 19 22 25 4 1 4 12 1 6 5 7 4 6 2 4 1 4 12 1 6 5 7 4 6 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.6247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2638 172.2456 169.2542 177.166 166.5404 176.4806 170.1679 173.7889 168.3248 170.9539 176.8374 182.7974 169.4262 183.0129 180.0008 179.5123 177.5859 178.1016 174.4198 175.3542 175.2565 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3 3 6 6 2 2 2 3 3 3 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 23 23 14 14 14 16 16 16 23 23 23 5 5 14 14 16 16 5 5 6 6 18 18 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 7 7 7 7 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 8 11 8 11 5 18 21 5 18 21 12 26 27 12 26 27 16 28 16 28 20 21 20 21 11 26 27 11 26 27 4 28 4 28 4 28 6 18 21 6 18 21 6 18 21 24 27 24 27 24 27 10 20 10 20 10 20 11 12 26 11 12 26 -36.6981 -145.7149 -171.1829 79.8003 -111.2612 121.597 -2.8709 123.4381 -3.7037 -128.1716 -96.3229 131.6642 13.7021 149.7063 17.6934 -100.2687 58.035 170.663 -56.1863 56.4416 63.7273 -51.2198 178.2839 63.3368 140.1956 -85.7813 33.9863 26.0439 160.067 -80.1654 -47.035 -162.1594 -171.399 73.4765 51.9755 -63.1489 -105.2025 13.3298 144.1533 119.595 -121.8727 8.9508 15.4006 133.9329 -95.2436 -15.9181 84.417 93.6046 -166.0603 -128.035 -27.6999 27.2255 -90.896 -83.0918 158.7868 159.0329 40.9114 -114.8204 -9.4812 117.1497 -8.8065 96.5327 -136.8363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00089 0.00104 0.00110 0.00115 0.00143 0.00215 0.00240 0.00275 0.00301 0.00351 0.00391 0.00448 0.00520 0.00535 0.00658 0.00697 0.00775 0.00811 0.00837 0.00880 0.00945 0.01016 0.01088 0.01116 0.01182 0.01222 0.01294 0.01325 0.01406 0.01437 0.01476 0.01570 0.01603 0.01666 0.01745 0.01896 0.01980 0.02005 0.02184 0.02243 0.02414 0.02523 0.02741 0.03023 0.03232 0.03538 0.03784 0.03981 0.04343 0.04654 0.05403 0.05938 0.06158 0.06422 0.06465 0.06682 0.06895 0.12325 0.31226 0.33711 0.35300 0.39069 0.42035 0.43058 0.43734 0.44434 0.44971 0.45345 0.46568 0.47894 0.52389 0.52443 0.52451 0.52619 0.52644 0.52682 0.52710 Angle between quadratic step and forces= 66.57 degrees. 1 2 3 0.00176248 0.00000240 0.00000000 0.00000181 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1.86442 1.82341 3.30611 3.33243 1.93739 2.90859 1.86097 3.35185 1.86445 1.82408 1.85138 1.94646 1.92484 2.87151 3.45265 2.94649 1.82411 3.28522 3.50155 1.86590 1.82546 1.82461 3.29176 1.82567 1.86659 1.84904 1.84896 3.20988 1.82501 1.88177 1.86340 1.89622 2.11063 1.95142 1.71952 1.83641 1.87420 1.87376 1.87759 1.85496 1.94229 1.64761 2.07427 2.07769 1.82070 1.79496 1.94132 1.84667 1.84055 2.05914 1.83278 1.85486 1.86234 1.99973 1.94178 1.85692 1.84882 1.81464 1.85407 1.71646 1.79543 2.11287 1.77456 2.00620 1.88063 1.87127 2.92560 3.07638 3.00625 2.95404 3.09213 2.90668 3.08017 2.96999 3.03319 2.93782 2.98371 3.08639 3.19042 2.95704 3.19418 3.14161 3.13308 3.09946 3.10846 3.04420 3.06051 3.05880 -0.64050 -2.54320 -2.98770 1.39278 -1.94187 2.12227 -0.05011 2.15440 -0.06464 -2.23702 -1.68115 2.29797 0.23915 2.61287 0.30881 -1.75002 1.01290 2.97863 -0.98064 0.98509 1.11225 -0.89395 3.11164 1.10544 2.44687 -1.49717 0.59317 0.45455 2.79370 -1.39915 -0.82092 -2.83022 -2.99148 1.28241 0.90714 -1.10216 -1.83613 0.23265 2.51595 2.08733 -2.12708 0.15622 0.26879 2.33757 -1.66231 -0.27782 1.47335 1.63371 -2.89830 -2.23463 -0.48346 0.47517 -1.58643 -1.45023 2.77135 2.77565 0.71404 -2.00399 -0.16548 2.04465 -0.15370 1.68481 -2.38824 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -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 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -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 -0.00002 -0.00001 0.00023 0.00022 -0.00001 0.00029 0.00003 -0.00063 -0.00001 -0.00000 0.00003 -0.00017 0.00025 0.00044 -0.00026 -0.00113 -0.00001 -0.00061 0.00026 0.00003 0.00001 -0.00001 0.00098 -0.00002 -0.00013 -0.00001 0.00004 -0.00096 0.00001 0.00011 0.00009 -0.00011 -0.00038 -0.00060 0.00031 0.00002 -0.00012 -0.00020 0.00006 0.00007 0.00259 0.00038 0.00013 -0.00075 -0.00196 -0.00068 -0.00076 -0.00014 0.00017 0.00084 -0.00252 0.00002 0.00089 0.00068 0.00068 0.00137 -0.00000 -0.00006 0.00068 0.00090 0.00089 -0.00077 -0.00075 0.00103 -0.00063 -0.00004 -0.00015 -0.00027 0.00004 -0.00023 0.00009 0.00028 -0.00044 0.00060 0.00011 -0.00058 0.00032 0.00017 -0.00019 -0.00004 0.00022 0.00032 0.00020 0.00017 0.00076 0.00012 -0.00022 0.00002 0.00034 0.00030 0.00082 0.00079 0.00045 -0.00062 -0.00206 0.00066 -0.00042 -0.00186 -0.00011 -0.00186 -0.00075 0.00032 -0.00143 -0.00032 -0.00321 -0.00416 -0.00307 -0.00402 0.00056 -0.00064 0.00038 -0.00082 -0.00021 0.00044 0.00051 0.00009 0.00074 0.00081 0.00225 0.00349 -0.00074 0.00050 0.00273 0.00397 0.00068 0.00129 0.00047 -0.00187 -0.00126 -0.00208 -0.00000 0.00061 -0.00022 -0.00050 0.00045 -0.00044 0.00051 -0.00304 -0.00210 0.00145 -0.00009 0.00187 0.00033 0.00086 -0.00068 0.00019 0.00084 0.00160 0.00055 0.00121 0.00196 -0.00002 -0.00001 0.00023 0.00022 -0.00002 0.00029 0.00003 -0.00063 -0.00001 -0.00000 0.00003 -0.00017 0.00025 0.00044 -0.00026 -0.00113 -0.00001 -0.00061 0.00026 0.00003 0.00001 -0.00001 0.00098 -0.00002 -0.00013 -0.00001 0.00004 -0.00096 0.00001 0.00011 0.00009 -0.00011 -0.00038 -0.00060 0.00031 0.00002 -0.00012 -0.00020 0.00006 0.00007 0.00259 0.00039 0.00013 -0.00075 -0.00196 -0.00069 -0.00076 -0.00014 0.00017 0.00084 -0.00252 0.00002 0.00089 0.00068 0.00068 0.00137 -0.00000 -0.00006 0.00068 0.00090 0.00089 -0.00077 -0.00075 0.00103 -0.00063 -0.00004 -0.00015 -0.00027 0.00004 -0.00023 0.00009 0.00028 -0.00044 0.00060 0.00011 -0.00058 0.00032 0.00017 -0.00019 -0.00004 0.00022 0.00032 0.00020 0.00017 0.00077 0.00013 -0.00022 0.00002 0.00034 0.00030 0.00082 0.00079 0.00045 -0.00062 -0.00206 0.00066 -0.00041 -0.00186 -0.00011 -0.00186 -0.00075 0.00032 -0.00143 -0.00032 -0.00321 -0.00416 -0.00307 -0.00402 0.00057 -0.00064 0.00038 -0.00082 -0.00021 0.00044 0.00051 0.00009 0.00074 0.00081 0.00225 0.00350 -0.00074 0.00050 0.00273 0.00397 0.00068 0.00129 0.00047 -0.00187 -0.00126 -0.00208 -0.00000 0.00061 -0.00022 -0.00050 0.00045 -0.00044 0.00051 -0.00304 -0.00210 0.00145 -0.00009 0.00187 0.00033 0.00086 -0.00068 0.00019 0.00084 0.00160 0.00055 0.00121 0.00196 1.86440 1.82341 3.30635 3.33265 1.93737 2.90888 1.86100 3.35122 1.86444 1.82408 1.85141 1.94630 1.92509 2.87195 3.45238 2.94536 1.82411 3.28461 3.50181 1.86593 1.82547 1.82460 3.29274 1.82565 1.86646 1.84903 1.84900 3.20893 1.82501 1.88188 1.86349 1.89611 2.11025 1.95082 1.71983 1.83643 1.87408 1.87357 1.87765 1.85503 1.94488 1.64800 2.07441 2.07694 1.81874 1.79427 1.94056 1.84654 1.84072 2.05998 1.83026 1.85488 1.86322 2.00042 1.94246 1.85829 1.84882 1.81458 1.85475 1.71736 1.79632 2.11210 1.77381 2.00723 1.88000 1.87123 2.92545 3.07611 3.00629 2.95381 3.09222 2.90695 3.07972 2.97059 3.03329 2.93724 2.98403 3.08657 3.19022 2.95700 3.19440 3.14193 3.13328 3.09963 3.10922 3.04433 3.06029 3.05883 -0.64016 -2.54290 -2.98688 1.39356 -1.94142 2.12165 -0.05217 2.15506 -0.06506 -2.23888 -1.68126 2.29612 0.23840 2.61319 0.30738 -1.75034 1.00969 2.97447 -0.98371 0.98108 1.11282 -0.89459 3.11202 1.10462 2.44666 -1.49673 0.59368 0.45465 2.79444 -1.39834 -0.81866 -2.82672 -2.99222 1.28291 0.90987 -1.09819 -1.83545 0.23394 2.51642 2.08546 -2.12834 0.15414 0.26879 2.33818 -1.66253 -0.27832 1.47380 1.63327 -2.89779 -2.23768 -0.48555 0.47663 -1.58652 -1.44835 2.77168 2.77651 0.71336 -2.00381 -0.16464 2.04624 -0.15315 1.68602 -2.38628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.009463 0.001762 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512117e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 628.0335784669 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) -0.0266161176 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.986607 0.000000 0.964908 1.566408 0.000000 5.196136 5.043404 6.158250 0.000000 3.520198 4.037395 4.268601 3.396412 0.000000 1.749519 2.266698 2.393165 4.411376 2.247718 0.000000 2.734384 1.763447 3.259440 4.869222 5.063663 3.588358 0.000000 3.261482 2.303520 3.589691 5.689916 5.916074 4.395341 0.965262 0.000000 4.914300 4.580564 5.865576 1.025221 3.827828 4.302499 4.116133 4.919315 0.000000 4.499477 4.176709 5.416650 1.656210 3.530530 3.687886 3.820524 4.713357 1.030024 0.000000 2.973745 2.140465 3.669349 4.176739 4.756890 3.703953 0.979710 1.545329 3.451090 3.373744 0.000000 4.361217 3.968217 5.304598 1.646729 3.847119 4.099571 3.450384 4.177208 1.018584 1.652924 2.653009 0.000000 4.106227 4.603691 4.873251 3.269628 0.984781 3.105278 5.539826 6.347395 3.890750 3.847292 5.082869 3.868505 0.000000 4.675040 5.299229 5.329749 4.132249 1.560308 3.647276 6.387256 7.174980 4.817652 4.755985 5.973142 4.825980 0.965280 0.000000 5.851698 5.934713 6.780673 1.539160 3.171582 4.880505 6.104946 6.933387 2.562422 2.997760 5.417630 3.025624 2.716265 3.334403 0.000000 5.202863 5.424471 6.093789 2.004893 2.288010 4.195708 5.864859 6.701703 2.920925 3.167741 5.238658 3.192033 1.738462 2.360784 0.987391 0.000000 2.724194 3.153730 3.370716 4.044262 1.773722 0.986627 4.237930 5.120698 4.065394 3.378109 4.264450 4.091892 2.742417 3.251403 4.366171 3.698533 0.000000 3.231573 3.750115 3.661699 4.889319 2.384393 1.561942 4.935197 5.784685 4.933526 4.174771 5.086494 5.028055 3.360381 3.652359 5.099116 4.410843 0.965540 0.000000 4.209537 3.939556 4.999011 3.018933 3.575429 3.128446 3.815991 4.756895 2.548812 1.519539 3.750235 2.994516 4.224032 5.024169 4.053579 4.000575 2.723278 3.282982 0.000000 5.050283 4.847105 5.802956 3.371521 3.982210 3.784396 4.751457 5.680320 3.049320 2.075273 4.702220 3.704668 4.624452 5.336160 4.223949 4.257730 3.188904 3.557467 0.966101 0.000000 3.550410 3.486193 4.317521 3.230115 2.789413 2.235106 3.811591 4.771314 2.969803 2.032704 3.794895 3.256197 3.566761 4.302414 4.009608 3.718743 1.741925 2.316374 0.987755 1.559753 0.000000 2.807308 3.108295 3.526004 4.047747 2.989161 3.225296 3.966362 4.465994 4.154330 4.319091 3.416109 3.444837 2.816088 3.425721 4.306609 3.660022 3.686086 4.498879 4.897135 5.702962 4.379334 0.000000 3.145091 3.562531 3.913981 3.605247 2.164080 3.017100 4.486296 5.121352 3.914265 4.041955 3.946297 3.412395 1.852939 2.470175 3.599855 2.837064 3.234102 4.028717 4.603208 5.301252 4.020321 0.978468 0.000000 1.849947 2.265532 2.549034 4.422462 2.961343 2.534899 3.431384 3.939427 4.385575 4.335945 3.103057 3.700132 3.098517 3.692585 4.829609 4.145933 3.194943 3.942763 4.625493 5.467095 4.024242 0.978427 1.541752 0.000000 3.782600 3.318674 4.638515 3.041895 4.279592 4.156379 2.789179 3.277374 2.576097 3.016055 1.827062 1.559214 4.258254 5.169458 4.131688 4.060982 4.490244 5.440570 4.030803 4.895445 4.082625 2.684491 3.092507 2.936973 0.000000 4.595324 4.115856 5.396068 3.543097 5.084213 5.090698 3.440479 3.723717 3.130192 3.755845 2.468090 2.152684 4.932320 5.807792 4.558768 4.594015 5.431996 6.386138 4.895724 5.724768 5.013921 3.193940 3.677129 3.598127 0.965751 0.000000 3.293669 3.069315 4.143912 3.216978 3.688823 3.712822 3.091563 3.596702 3.017627 3.376178 2.250793 2.090344 3.593826 4.442652 3.996455 3.710032 4.101489 5.040953 4.266733 5.131797 4.087776 1.698596 2.184421 2.079667 0.995790 1.579093 0.000000 6.358261 6.435832 7.283197 2.092589 3.810805 5.567956 6.558641 7.316134 3.067772 3.712128 5.779642 3.356685 3.165566 3.696328 0.965993 1.558109 5.148276 5.912610 4.906512 5.133140 4.878726 4.432501 3.789056 5.110933 4.269300 4.507157 4.110026 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:2.3575,1.3743,.0392;2.6477,.4371,.1435;3.1494,1.9207,.113;-2.0639,-1.3548,-.0184;-1.1156,1.8924,.2856;.9749,1.6503,1.0751;2.7995,-1.3182,.2177;3.6169,-1.6252,-.1938;-1.2702,-1.9323,.2775;-.9003,-1.5244,1.148;2.0893,-1.5522,-.4153;-.5476,-1.8437,-.435;-1.6823,1.8537,-.5189;-2.0666,2.7332,-.6217;-3.2031,-.3939,-.4031;-2.7408,.4752,-.4796;.1099,1.674,1.5491;.1905,2.3587,2.2252;-.3069,-.8822,2.3907;-.9348,-.894,3.1249;-.1643,.0703,2.1713;.5217,1.0038,-2.0521;-.3008,1.3388,-1.6412;1.2222,1.254,-1.4164;.5975,-1.6153,-1.4683;.5618,-2.1838,-2.2482;.5357,-.6739,-1.7868;-3.5428,-.5898,-1.2859; 0.8218798 0.6247131 0.5821008 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= 1.83D-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 -688.772957506463 -688.772957506 1 6.863626555002e+02 -2.870021137929e+03 8.668669694435e+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= 3.65D+01 1.14D+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= 1.19D+00 1.28D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.17D-02 1.35D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D-05 4.97D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.47D-08 2.06D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.73D-11 5.38D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.01D-14 2.64D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.303 -0.511 97.202 1.631 0.626 94.530 91.551 -0.301 90.701 1.505 1.498 88.310 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8829.200S Tue Aug 1 13:09:36 2023 -19.17545 -19.14234 -19.13861 -19.13786 -19.13743 -19.13568 -19.13371 -19.12884 -19.12042 -1.08078 -1.03646 -1.03353 -1.03052 -1.02265 -1.01809 -1.01383 -1.01161 -1.00087 -0.57596 -0.57336 -0.55565 -0.55235 -0.54828 -0.54450 -0.54286 -0.53863 -0.53235 -0.52591 -0.44802 -0.44139 -0.42909 -0.41990 -0.40847 -0.40204 -0.40068 -0.39368 -0.37936 -0.34444 -0.34052 -0.33912 -0.33722 -0.33320 -0.33049 -0.32611 -0.32382 0.00010 0.03456 0.04062 0.04764 0.06847 0.07363 0.08183 0.09885 0.10327 0.10838 0.12605 0.13009 0.13485 0.13659 0.14020 0.14334 0.15522 0.16517 0.16726 0.17117 0.17775 0.18586 0.18998 0.19631 0.21013 0.21382 0.21888 0.22422 0.23465 0.23932 0.24253 0.24697 0.24882 0.26165 0.26554 0.27073 0.27213 0.27303 0.28278 0.28465 0.29310 0.29847 0.30508 0.31143 0.33222 0.34847 0.35896 0.37130 0.40039 0.41168 0.43023 0.44852 0.45857 0.46569 0.47416 0.50280 0.51589 0.52650 0.52967 0.53754 0.54019 0.55324 0.56022 0.57152 0.58534 0.58644 0.59989 0.61247 0.62673 0.63254 0.63547 0.66156 0.67377 0.68124 0.91662 0.93804 0.95032 0.95322 0.95956 0.97225 0.98668 1.00261 1.01247 1.01997 1.02025 1.03756 1.04175 1.05017 1.05950 1.06295 1.06976 1.07494 1.08016 1.08675 1.09863 1.10554 1.11903 1.12920 1.14894 1.15699 1.16388 1.18569 1.21274 1.22092 1.25890 1.26678 1.27238 1.29073 1.29433 1.30835 1.31833 1.33222 1.34411 1.35343 1.36037 1.37887 1.39129 1.39602 1.41638 1.43232 1.45390 1.46236 1.48608 1.49462 1.52022 1.52594 1.55946 1.56412 1.58465 1.59243 1.61083 1.62101 1.62582 1.63960 1.64750 1.65734 1.67532 1.68320 1.73324 1.73938 1.74421 1.77101 1.78217 1.81568 1.85073 1.85569 1.89410 2.00806 2.01279 2.02579 2.02911 2.04266 2.04759 2.05544 2.19450 2.21651 2.24381 2.26602 2.28856 2.30463 2.32061 2.34635 2.36352 2.37886 2.40099 2.41270 2.46800 2.54593 2.55691 2.57750 2.58734 2.59530 2.62259 2.63467 2.67930 2.69214 2.69672 2.72051 2.73217 2.75504 2.77533 2.79150 2.82309 2.84655 2.85823 2.86802 3.07157 3.08503 3.09057 3.09555 3.10885 3.11590 3.12828 3.13599 3.13851 3.14812 3.15884 3.16433 3.16747 3.17189 3.19526 3.20160 3.27647 3.28353 3.29108 3.29332 3.30095 3.30753 3.31999 3.33155 3.34433 3.36943 3.52395 3.65803 3.68176 3.69217 3.70692 3.71679 3.72306 3.74572 3.76005 3.84938 3.86948 3.90037 3.90598 3.91887 3.92284 3.93187 3.93698 3.94565 3.94939 4.95843 4.97578 5.00287 5.01285 5.03735 5.03920 5.04622 5.05973 5.15081 5.36120 5.38692 5.40151 5.42642 5.45207 5.45337 5.47197 5.49679 5.63744 5.64565 5.64881 5.65642 5.66194 5.67205 5.68236 5.72319 5.74270 5.75486 49.85243 49.87763 49.89502 49.91350 49.91883 49.92374 49.92594 49.93135 49.96474 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 -0.760780 0.410463 0.360371 0.501884 0.382560 0.420995 -0.723190 0.333878 -0.662194 0.499780 0.391195 0.498745 -0.714634 0.352759 -0.723619 0.415726 -0.724414 0.344710 -0.735242 0.343517 0.421268 -0.717594 0.371812 0.361361 -0.748007 0.348256 0.419396 0.330995 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 0.010054 0.001883 0.838214 0.020685 0.023103 0.041291 0.029544 0.015580 0.019645 1.00000 -8.41208512e-02 1.19364015e+00 -9.02096950e-03 9.83032951e+01 -5.10571636e-01 9.72018840e+01 1.63091705e+00 6.26496585e-01 9.45299392e+01 -15.3001 -11.5114 -0.0011 0.0007 0.0008 4.4445 31.6609 41.7142 46.4543 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 31.2365 41.2840 46.2585 56.5698 64.9957 75.7814 76.5330 93.7088 120.7759 172.3630 180.4454 193.1631 198.0963 202.4410 223.9001 233.2045 243.3193 247.5046 256.5302 266.9667 288.2252 293.1665 297.9494 309.3666 318.4174 336.2860 344.1727 345.0975 418.3963 441.5130 450.0952 459.9665 481.4177 507.4789 525.6411 541.2918 635.6413 673.7241 714.0515 722.3866 742.8588 757.6024 780.4337 830.5083 852.1236 913.4567 993.4777 1012.7328 1358.1350 1593.6709 1601.2029 1607.5899 1612.9677 1621.1470 1624.6500 1626.0218 1658.3803 1728.4818 1737.0895 2501.7255 2626.3556 2823.7855 3177.4582 3315.3419 3333.9158 3352.4312 3380.0605 3434.0982 3515.6756 3530.8898 3557.2715 3817.9865 3819.5355 3820.7622 3827.2746 3828.7919 3830.5615 3831.1187 5.3002 5.3576 5.8487 5.2947 6.3274 6.0581 4.9826 6.5314 6.5449 2.8927 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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 -688.7729575 8.038E-9 1.017E-5 0.2326167 0.2546889 -688.5182687 -688.5173245 -688.5900205 4.1137175,6.0153995,-10.129117,1.3476893,1.5100799,-11.2107592 C01 [X(H19O9)] 0.0363797 -1.1716113 -0.240703 -0.8977159 0.0792912 -0.0108529 0.0396526 -1.1450757 0.0342609 -0.0163764 0.0226974 -1.0298683 0.3148178 -0.0513294 -0.0225434 -0.0777218 1.0698036 0.1279378 -0.0333164 0.1374996 0.4437104 0.2872333 -0.0182028 -0.0107355 0.0419593 0.3917398 -0.0010049 0.0109697 -0.0042398 0.4233385 1.1949051 -0.5312316 -0.2697683 -0.5318538 0.7576268 0.2053718 -0.2692638 0.2070896 0.4477918 0.8156479 0.0014363 -0.3105151 -0.0109591 0.3059653 0.0108961 -0.3113745 -0.005376 0.6563534 0.7157175 -0.189128 0.31506 -0.2038015 0.4240705 -0.1311736 0.3244365 -0.1224203 0.6897412 -0.9917195 -0.0279314 0.1121316 -0.0409004 -1.0435698 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0.000031870 -0.000003622 0.000001931 -0.000004802 0.000008943 -0.000000222 -0.000003196 -0.000003321 0.000001585 0.000005314 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:-2.3862,-1.1765,-.618;-2.6523,-.2589,-.3722;-3.1999,-1.6657,-.79;2.0818,1.1708,.618;.9651,-1.9924,.0859;-1.2206,-1.7533,.5524;-2.7442,1.4543,.0359;-3.463,1.8964,-.4326;1.2721,1.7371,.8913;.7381,1.1955,1.586;-1.9245,1.7537,-.4093;.6839,1.8444,.0667;1.6661,-1.8395,-.5887;2.0269,-2.7081,-.8057;3.2315,.2211,.2369;2.7555,-.5789,-.0922;-.4547,-1.9344,1.1474;-.681,-2.7302,1.6452;-.0909,.3687,2.5545;.3973,.1892,3.3686;-.2306,-.5088,2.1231;-.1962,-.5425,-2.256;.5265,-1.0123,-1.7931;-1.0075,-.859,-1.8099;-.2687,1.9096,-1.1659;-.073,2.6156,-1.7951;-.1895,1.0469,-1.6569;3.7295,.5601,-.5182; 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:-2.3862,-1.1765,-.618;-2.6523,-.2589,-.3722;-3.1999,-1.6657,-.79;2.0818,1.1708,.618;.9651,-1.9924,.0859;-1.2206,-1.7533,.5524;-2.7442,1.4543,.0359;-3.463,1.8964,-.4326;1.2721,1.7371,.8913;.7381,1.1955,1.586;-1.9245,1.7537,-.4093;.6839,1.8444,.0667;1.6661,-1.8395,-.5887;2.0269,-2.7081,-.8057;3.2315,.2211,.2369;2.7555,-.5789,-.0922;-.4547,-1.9344,1.1474;-.681,-2.7302,1.6452;-.0909,.3687,2.5545;.3973,.1892,3.3686;-.2306,-.5089,2.1231;-.1962,-.5425,-2.256;.5265,-1.0123,-1.7931;-1.0075,-.859,-1.8099;-.2687,1.9096,-1.1659;-.073,2.6156,-1.7951;-.1895,1.0469,-1.6569;3.7295,.5601,-.5182; 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/ CONF28 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 45 628.0335784669 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) -0.0266161176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986607 0.000000 0.964908 1.566408 0.000000 5.196136 5.043404 6.158250 0.000000 3.520198 4.037395 4.268601 3.396412 0.000000 1.749519 2.266698 2.393165 4.411376 2.247718 0.000000 2.734384 1.763447 3.259440 4.869222 5.063663 3.588358 0.000000 3.261482 2.303520 3.589691 5.689916 5.916074 4.395341 0.965262 0.000000 4.914300 4.580564 5.865576 1.025221 3.827828 4.302499 4.116133 4.919315 0.000000 4.499477 4.176709 5.416650 1.656210 3.530530 3.687886 3.820524 4.713357 1.030024 0.000000 2.973745 2.140465 3.669349 4.176739 4.756890 3.703953 0.979710 1.545329 3.451090 3.373744 0.000000 4.361217 3.968217 5.304598 1.646729 3.847119 4.099571 3.450384 4.177208 1.018584 1.652924 2.653009 0.000000 4.106227 4.603691 4.873251 3.269628 0.984781 3.105278 5.539826 6.347395 3.890750 3.847292 5.082869 3.868505 0.000000 4.675040 5.299229 5.329749 4.132249 1.560308 3.647276 6.387256 7.174980 4.817652 4.755985 5.973142 4.825980 0.965280 0.000000 5.851698 5.934713 6.780673 1.539160 3.171582 4.880505 6.104946 6.933387 2.562422 2.997760 5.417630 3.025624 2.716265 3.334403 0.000000 5.202863 5.424471 6.093789 2.004893 2.288010 4.195708 5.864859 6.701703 2.920925 3.167741 5.238658 3.192033 1.738462 2.360784 0.987391 0.000000 2.724194 3.153730 3.370716 4.044262 1.773722 0.986627 4.237930 5.120698 4.065394 3.378109 4.264450 4.091892 2.742417 3.251403 4.366171 3.698533 0.000000 3.231573 3.750115 3.661699 4.889319 2.384393 1.561942 4.935197 5.784685 4.933526 4.174771 5.086494 5.028055 3.360381 3.652359 5.099116 4.410843 0.965540 0.000000 4.209537 3.939556 4.999011 3.018933 3.575429 3.128446 3.815991 4.756895 2.548812 1.519539 3.750235 2.994516 4.224032 5.024169 4.053579 4.000575 2.723278 3.282982 0.000000 5.050283 4.847105 5.802956 3.371521 3.982210 3.784396 4.751457 5.680320 3.049320 2.075273 4.702220 3.704668 4.624452 5.336160 4.223949 4.257730 3.188904 3.557467 0.966101 0.000000 3.550410 3.486193 4.317521 3.230115 2.789413 2.235106 3.811591 4.771314 2.969803 2.032704 3.794895 3.256197 3.566761 4.302414 4.009608 3.718743 1.741925 2.316374 0.987755 1.559753 0.000000 2.807308 3.108295 3.526004 4.047747 2.989161 3.225296 3.966362 4.465994 4.154330 4.319091 3.416109 3.444837 2.816088 3.425721 4.306609 3.660022 3.686086 4.498879 4.897135 5.702962 4.379334 0.000000 3.145091 3.562531 3.913981 3.605247 2.164080 3.017100 4.486296 5.121352 3.914265 4.041955 3.946297 3.412395 1.852939 2.470175 3.599855 2.837064 3.234102 4.028717 4.603208 5.301252 4.020321 0.978468 0.000000 1.849947 2.265532 2.549034 4.422462 2.961343 2.534899 3.431384 3.939427 4.385575 4.335945 3.103057 3.700132 3.098517 3.692585 4.829609 4.145933 3.194943 3.942763 4.625493 5.467095 4.024242 0.978427 1.541752 0.000000 3.782600 3.318674 4.638515 3.041895 4.279592 4.156379 2.789179 3.277374 2.576097 3.016055 1.827062 1.559214 4.258254 5.169458 4.131688 4.060982 4.490244 5.440570 4.030803 4.895445 4.082625 2.684491 3.092507 2.936973 0.000000 4.595324 4.115856 5.396068 3.543097 5.084213 5.090698 3.440479 3.723717 3.130192 3.755845 2.468090 2.152684 4.932320 5.807792 4.558768 4.594015 5.431996 6.386138 4.895724 5.724768 5.013921 3.193940 3.677129 3.598127 0.965751 0.000000 3.293669 3.069315 4.143912 3.216978 3.688823 3.712822 3.091563 3.596702 3.017627 3.376178 2.250793 2.090344 3.593826 4.442652 3.996455 3.710032 4.101489 5.040953 4.266733 5.131797 4.087776 1.698596 2.184421 2.079667 0.995790 1.579093 0.000000 6.358261 6.435832 7.283197 2.092589 3.810805 5.567956 6.558641 7.316134 3.067772 3.712128 5.779642 3.356685 3.165566 3.696328 0.965993 1.558109 5.148276 5.912610 4.906512 5.133140 4.878726 4.432501 3.789056 5.110933 4.269300 4.507157 4.110026 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:2.3575,1.3743,.0392;2.6477,.4371,.1435;3.1494,1.9207,.113;-2.0639,-1.3548,-.0184;-1.1156,1.8924,.2856;.9749,1.6503,1.0751;2.7995,-1.3182,.2177;3.6169,-1.6252,-.1938;-1.2702,-1.9323,.2775;-.9003,-1.5244,1.148;2.0893,-1.5522,-.4153;-.5476,-1.8437,-.435;-1.6823,1.8537,-.5189;-2.0666,2.7332,-.6217;-3.2031,-.3939,-.4031;-2.7408,.4752,-.4796;.1099,1.674,1.5491;.1905,2.3587,2.2252;-.3069,-.8822,2.3907;-.9348,-.894,3.1249;-.1643,.0703,2.1713;.5217,1.0038,-2.0521;-.3008,1.3388,-1.6412;1.2222,1.254,-1.4164;.5975,-1.6153,-1.4683;.5618,-2.1838,-2.2482;.5357,-.6739,-1.7868;-3.5428,-.5898,-1.2859; 0.8218798 0.6247131 0.5821008 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= 1.83D-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 -688.772957506452 -688.772957506441 0.000000000011 -688.772957506 2 6.863626420330e+02 -2.870021115089e+03 8.668669600714e+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. PT232.400S Tue Aug 1 13:10:06 2023 -19.17545 -19.14234 -19.13861 -19.13786 -19.13743 -19.13568 -19.13371 -19.12884 -19.12042 -1.08078 -1.03646 -1.03353 -1.03052 -1.02265 -1.01809 -1.01383 -1.01161 -1.00087 -0.57596 -0.57336 -0.55565 -0.55234 -0.54828 -0.54450 -0.54286 -0.53863 -0.53236 -0.52591 -0.44802 -0.44139 -0.42909 -0.41990 -0.40847 -0.40204 -0.40068 -0.39368 -0.37936 -0.34444 -0.34052 -0.33912 -0.33722 -0.33320 -0.33049 -0.32611 -0.32382 0.00010 0.03456 0.04062 0.04764 0.06847 0.07363 0.08183 0.09885 0.10327 0.10838 0.12605 0.13009 0.13485 0.13659 0.14020 0.14334 0.15522 0.16517 0.16726 0.17117 0.17775 0.18586 0.18998 0.19631 0.21013 0.21382 0.21888 0.22422 0.23465 0.23932 0.24253 0.24697 0.24882 0.26165 0.26554 0.27073 0.27213 0.27303 0.28278 0.28465 0.29310 0.29847 0.30508 0.31143 0.33222 0.34847 0.35896 0.37130 0.40039 0.41168 0.43023 0.44852 0.45857 0.46569 0.47416 0.50280 0.51589 0.52650 0.52967 0.53754 0.54019 0.55324 0.56022 0.57152 0.58534 0.58644 0.59989 0.61247 0.62673 0.63254 0.63547 0.66156 0.67377 0.68124 0.91662 0.93804 0.95032 0.95322 0.95956 0.97225 0.98668 1.00261 1.01247 1.01997 1.02025 1.03756 1.04175 1.05017 1.05950 1.06295 1.06976 1.07494 1.08016 1.08675 1.09863 1.10554 1.11903 1.12920 1.14894 1.15699 1.16388 1.18569 1.21274 1.22092 1.25890 1.26678 1.27238 1.29073 1.29433 1.30835 1.31833 1.33222 1.34411 1.35343 1.36037 1.37887 1.39129 1.39602 1.41638 1.43232 1.45390 1.46236 1.48608 1.49462 1.52022 1.52595 1.55946 1.56412 1.58465 1.59243 1.61083 1.62101 1.62582 1.63960 1.64750 1.65734 1.67532 1.68320 1.73324 1.73938 1.74421 1.77101 1.78217 1.81568 1.85073 1.85569 1.89410 2.00806 2.01279 2.02579 2.02911 2.04266 2.04759 2.05544 2.19450 2.21651 2.24381 2.26602 2.28856 2.30463 2.32061 2.34635 2.36352 2.37886 2.40099 2.41270 2.46800 2.54593 2.55691 2.57750 2.58734 2.59530 2.62259 2.63467 2.67930 2.69214 2.69672 2.72051 2.73217 2.75504 2.77533 2.79150 2.82309 2.84655 2.85823 2.86802 3.07157 3.08503 3.09057 3.09555 3.10885 3.11590 3.12828 3.13599 3.13851 3.14812 3.15884 3.16433 3.16747 3.17189 3.19526 3.20160 3.27647 3.28353 3.29108 3.29332 3.30095 3.30753 3.31999 3.33155 3.34433 3.36943 3.52395 3.65803 3.68176 3.69217 3.70692 3.71679 3.72306 3.74572 3.76005 3.84938 3.86948 3.90037 3.90598 3.91887 3.92284 3.93187 3.93698 3.94565 3.94939 4.95843 4.97578 5.00287 5.01285 5.03735 5.03920 5.04622 5.05973 5.15081 5.36120 5.38692 5.40151 5.42642 5.45207 5.45337 5.47197 5.49679 5.63744 5.64565 5.64881 5.65642 5.66194 5.67205 5.68236 5.72319 5.74270 5.75486 49.85243 49.87763 49.89502 49.91350 49.91883 49.92374 49.92594 49.93135 49.96474 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 -0.760780 0.410463 0.360371 0.501884 0.382560 0.420995 -0.723190 0.333878 -0.662194 0.499780 0.391195 0.498745 -0.714635 0.352759 -0.723617 0.415726 -0.724413 0.344710 -0.735241 0.343517 0.421268 -0.717594 0.371812 0.361362 -0.748007 0.348256 0.419396 0.330994 1.00000 -0.2138 3.0339 -0.0229 3.0415 -33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309 5.7912 1.2675 -7.0587 -0.8749 -0.1123 18.2309 66.9257 47.2576 42.5465 2.4512 16.0309 -35.7879 -33.1908 -13.1223 -4.9365 20.1562 -894.8108 -638.4050 -552.8592 -6.0092 61.0471 -54.3804 92.3967 -34.7760 104.2936 -216.7411 -268.9554 -175.0780 37.5388 2.4581 13.7668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF28water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7729575 RMSD=7.396e-09 Dipole=0.0363796,-1.1716107,-0.2407024 Quadrupole=4.1137191,6.0153992,-10.1291183,1.3476877,1.5100864,-11.2107589 PG=C01 [X(H19O9)] 0 -2.3861523589 -1.1765480885 -0.6179572267 0 -2.6523092595 -0.2588537059 -0.3722104844 0 -3.1998911575 -1.6657040801 -0.7900130468 0 2.0817923504 1.1707514942 0.6179577595 0 0.9650909795 -1.9923898839 0.0858617202 0 -1.2206334709 -1.7532748695 0.5524138263 0 -2.7441929799 1.4542603466 0.035886723 0 -3.4630046261 1.8964483141 -0.432632672 0 1.2721170103 1.7371157741 0.8913365564 0 0.7381495578 1.1955285982 1.5859672414 0 -1.9244580692 1.7537184139 -0.4092998375 0 0.6839257369 1.8443933065 0.0666940645 0 1.6660967078 -1.839510675 -0.5886837348 0 2.0268979836 -2.7081309029 -0.805677393 0 3.2315257582 0.2210699459 0.236866376 0 2.7554661597 -0.5789405866 -0.0922096865 0 -0.4547194642 -1.9343821975 1.1473999834 0 -0.6809898148 -2.7301885506 1.6451563349 0 -0.0908891512 0.3686664185 2.5544674375 0 0.3972814216 0.189164593 3.3686053839 0 -0.2306128721 -0.5088497666 2.1230715076 0 -0.1962198703 -0.5425173283 -2.255998438 0 0.5265313289 -1.0123390451 -1.7930761912 0 -1.0074860429 -0.8590203685 -1.809913638 0 -0.268743263 1.909612676 -1.1659118706 0 -0.07295077 2.6155938714 -1.7951423864 0 -0.1895075323 1.046891342 -1.6568618093 0 3.7295352069 0.5600870034 -0.5182474837 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:-2.3862,-1.1765,-.618;-2.6523,-.2589,-.3722;-3.1999,-1.6657,-.79;2.0818,1.1708,.618;.9651,-1.9924,.0859;-1.2206,-1.7533,.5524;-2.7442,1.4543,.0359;-3.463,1.8964,-.4326;1.2721,1.7371,.8913;.7381,1.1955,1.586;-1.9245,1.7537,-.4093;.6839,1.8444,.0667;1.6661,-1.8395,-.5887;2.0269,-2.7081,-.8057;3.2315,.2211,.2369;2.7555,-.5789,-.0922;-.4547,-1.9344,1.1474;-.681,-2.7302,1.6452;-.0909,.3687,2.5545;.3973,.1892,3.3686;-.2306,-.5089,2.1231;-.1962,-.5425,-2.256;.5265,-1.0123,-1.7931;-1.0075,-.859,-1.8099;-.2687,1.9096,-1.1659;-.073,2.6156,-1.7951;-.1895,1.0469,-1.6569;3.7295,.5601,-.5182; 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/ CONF28 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 45 628.0335784669 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) -0.0266161176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986607 0.000000 0.964908 1.566408 0.000000 5.196136 5.043404 6.158250 0.000000 3.520198 4.037395 4.268601 3.396412 0.000000 1.749519 2.266698 2.393165 4.411376 2.247718 0.000000 2.734384 1.763447 3.259440 4.869222 5.063663 3.588358 0.000000 3.261482 2.303520 3.589691 5.689916 5.916074 4.395341 0.965262 0.000000 4.914300 4.580564 5.865576 1.025221 3.827828 4.302499 4.116133 4.919315 0.000000 4.499477 4.176709 5.416650 1.656210 3.530530 3.687886 3.820524 4.713357 1.030024 0.000000 2.973745 2.140465 3.669349 4.176739 4.756890 3.703953 0.979710 1.545329 3.451090 3.373744 0.000000 4.361217 3.968217 5.304598 1.646729 3.847119 4.099571 3.450384 4.177208 1.018584 1.652924 2.653009 0.000000 4.106227 4.603691 4.873251 3.269628 0.984781 3.105278 5.539826 6.347395 3.890750 3.847292 5.082869 3.868505 0.000000 4.675040 5.299229 5.329749 4.132249 1.560308 3.647276 6.387256 7.174980 4.817652 4.755985 5.973142 4.825980 0.965280 0.000000 5.851698 5.934713 6.780673 1.539160 3.171582 4.880505 6.104946 6.933387 2.562422 2.997760 5.417630 3.025624 2.716265 3.334403 0.000000 5.202863 5.424471 6.093789 2.004893 2.288010 4.195708 5.864859 6.701703 2.920925 3.167741 5.238658 3.192033 1.738462 2.360784 0.987391 0.000000 2.724194 3.153730 3.370716 4.044262 1.773722 0.986627 4.237930 5.120698 4.065394 3.378109 4.264450 4.091892 2.742417 3.251403 4.366171 3.698533 0.000000 3.231573 3.750115 3.661699 4.889319 2.384393 1.561942 4.935197 5.784685 4.933526 4.174771 5.086494 5.028055 3.360381 3.652359 5.099116 4.410843 0.965540 0.000000 4.209537 3.939556 4.999011 3.018933 3.575429 3.128446 3.815991 4.756895 2.548812 1.519539 3.750235 2.994516 4.224032 5.024169 4.053579 4.000575 2.723278 3.282982 0.000000 5.050283 4.847105 5.802956 3.371521 3.982210 3.784396 4.751457 5.680320 3.049320 2.075273 4.702220 3.704668 4.624452 5.336160 4.223949 4.257730 3.188904 3.557467 0.966101 0.000000 3.550410 3.486193 4.317521 3.230115 2.789413 2.235106 3.811591 4.771314 2.969803 2.032704 3.794895 3.256197 3.566761 4.302414 4.009608 3.718743 1.741925 2.316374 0.987755 1.559753 0.000000 2.807308 3.108295 3.526004 4.047747 2.989161 3.225296 3.966362 4.465994 4.154330 4.319091 3.416109 3.444837 2.816088 3.425721 4.306609 3.660022 3.686086 4.498879 4.897135 5.702962 4.379334 0.000000 3.145091 3.562531 3.913981 3.605247 2.164080 3.017100 4.486296 5.121352 3.914265 4.041955 3.946297 3.412395 1.852939 2.470175 3.599855 2.837064 3.234102 4.028717 4.603208 5.301252 4.020321 0.978468 0.000000 1.849947 2.265532 2.549034 4.422462 2.961343 2.534899 3.431384 3.939427 4.385575 4.335945 3.103057 3.700132 3.098517 3.692585 4.829609 4.145933 3.194943 3.942763 4.625493 5.467095 4.024242 0.978427 1.541752 0.000000 3.782600 3.318674 4.638515 3.041895 4.279592 4.156379 2.789179 3.277374 2.576097 3.016055 1.827062 1.559214 4.258254 5.169458 4.131688 4.060982 4.490244 5.440570 4.030803 4.895445 4.082625 2.684491 3.092507 2.936973 0.000000 4.595324 4.115856 5.396068 3.543097 5.084213 5.090698 3.440479 3.723717 3.130192 3.755845 2.468090 2.152684 4.932320 5.807792 4.558768 4.594015 5.431996 6.386138 4.895724 5.724768 5.013921 3.193940 3.677129 3.598127 0.965751 0.000000 3.293669 3.069315 4.143912 3.216978 3.688823 3.712822 3.091563 3.596702 3.017627 3.376178 2.250793 2.090344 3.593826 4.442652 3.996455 3.710032 4.101489 5.040953 4.266733 5.131797 4.087776 1.698596 2.184421 2.079667 0.995790 1.579093 0.000000 6.358261 6.435832 7.283197 2.092589 3.810805 5.567956 6.558641 7.316134 3.067772 3.712128 5.779642 3.356685 3.165566 3.696328 0.965993 1.558109 5.148276 5.912610 4.906512 5.133140 4.878726 4.432501 3.789056 5.110933 4.269300 4.507157 4.110026 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:2.3575,1.3743,.0392;2.6477,.4371,.1435;3.1494,1.9207,.113;-2.0639,-1.3548,-.0184;-1.1156,1.8924,.2856;.9749,1.6503,1.0751;2.7995,-1.3182,.2177;3.6169,-1.6252,-.1938;-1.2702,-1.9323,.2775;-.9003,-1.5244,1.148;2.0893,-1.5522,-.4153;-.5476,-1.8437,-.435;-1.6823,1.8537,-.5189;-2.0666,2.7332,-.6217;-3.2031,-.3939,-.4031;-2.7408,.4752,-.4796;.1099,1.674,1.5491;.1905,2.3587,2.2252;-.3069,-.8822,2.3907;-.9348,-.894,3.1249;-.1643,.0703,2.1713;.5217,1.0038,-2.0521;-.3008,1.3388,-1.6412;1.2222,1.254,-1.4164;.5975,-1.6153,-1.4683;.5618,-2.1838,-2.2482;.5357,-.6739,-1.7868;-3.5428,-.5898,-1.2859; 0.8218798 0.6247131 0.5821008 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= 1.83D-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 -688.772957506452 -688.772957506441 0.000000000011 -688.772957506 2 6.863626420330e+02 -2.870021115089e+03 8.668669600714e+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. PT2200.300S Tue Aug 1 13:15:19 2023 -19.17545 -19.14234 -19.13861 -19.13786 -19.13743 -19.13568 -19.13371 -19.12884 -19.12042 -1.08078 -1.03646 -1.03353 -1.03052 -1.02265 -1.01809 -1.01383 -1.01161 -1.00087 -0.57596 -0.57336 -0.55565 -0.55234 -0.54828 -0.54450 -0.54286 -0.53863 -0.53236 -0.52591 -0.44802 -0.44139 -0.42909 -0.41990 -0.40847 -0.40204 -0.40068 -0.39368 -0.37936 -0.34444 -0.34052 -0.33912 -0.33722 -0.33320 -0.33049 -0.32611 -0.32382 0.00010 0.03456 0.04062 0.04764 0.06847 0.07363 0.08183 0.09885 0.10327 0.10838 0.12605 0.13009 0.13485 0.13659 0.14020 0.14334 0.15522 0.16517 0.16726 0.17117 0.17775 0.18586 0.18998 0.19631 0.21013 0.21382 0.21888 0.22422 0.23465 0.23932 0.24253 0.24697 0.24882 0.26165 0.26554 0.27073 0.27213 0.27303 0.28278 0.28465 0.29310 0.29847 0.30508 0.31143 0.33222 0.34847 0.35896 0.37130 0.40039 0.41168 0.43023 0.44852 0.45857 0.46569 0.47416 0.50280 0.51589 0.52650 0.52967 0.53754 0.54019 0.55324 0.56022 0.57152 0.58534 0.58644 0.59989 0.61247 0.62673 0.63254 0.63547 0.66156 0.67377 0.68124 0.91662 0.93804 0.95032 0.95322 0.95956 0.97225 0.98668 1.00261 1.01247 1.01997 1.02025 1.03756 1.04175 1.05017 1.05950 1.06295 1.06976 1.07494 1.08016 1.08675 1.09863 1.10554 1.11903 1.12920 1.14894 1.15699 1.16388 1.18569 1.21274 1.22092 1.25890 1.26678 1.27238 1.29073 1.29433 1.30835 1.31833 1.33222 1.34411 1.35343 1.36037 1.37887 1.39129 1.39602 1.41638 1.43232 1.45390 1.46236 1.48608 1.49462 1.52022 1.52595 1.55946 1.56412 1.58465 1.59243 1.61083 1.62101 1.62582 1.63960 1.64750 1.65734 1.67532 1.68320 1.73324 1.73938 1.74421 1.77101 1.78217 1.81568 1.85073 1.85569 1.89410 2.00806 2.01279 2.02579 2.02911 2.04266 2.04759 2.05544 2.19450 2.21651 2.24381 2.26602 2.28856 2.30463 2.32061 2.34635 2.36352 2.37886 2.40099 2.41270 2.46800 2.54593 2.55691 2.57750 2.58734 2.59530 2.62259 2.63467 2.67930 2.69214 2.69672 2.72051 2.73217 2.75504 2.77533 2.79150 2.82309 2.84655 2.85823 2.86802 3.07157 3.08503 3.09057 3.09555 3.10885 3.11590 3.12828 3.13599 3.13851 3.14812 3.15884 3.16433 3.16747 3.17189 3.19526 3.20160 3.27647 3.28353 3.29108 3.29332 3.30095 3.30753 3.31999 3.33155 3.34433 3.36943 3.52395 3.65803 3.68176 3.69217 3.70692 3.71679 3.72306 3.74572 3.76005 3.84938 3.86948 3.90037 3.90598 3.91887 3.92284 3.93187 3.93698 3.94565 3.94939 4.95843 4.97578 5.00287 5.01285 5.03735 5.03920 5.04622 5.05973 5.15081 5.36120 5.38692 5.40151 5.42642 5.45207 5.45337 5.47197 5.49679 5.63744 5.64565 5.64881 5.65642 5.66194 5.67205 5.68236 5.72319 5.74270 5.75486 49.85243 49.87763 49.89502 49.91350 49.91883 49.92374 49.92594 49.93135 49.96474 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 -0.760780 0.410463 0.360371 0.501884 0.382560 0.420995 -0.723190 0.333878 -0.662194 0.499780 0.391195 0.498745 -0.714635 0.352759 -0.723617 0.415726 -0.724413 0.344710 -0.735241 0.343517 0.421268 -0.717594 0.371812 0.361362 -0.748007 0.348256 0.419396 0.330994 1.00000 -0.2138 3.0339 -0.0229 3.0415 -33.0141 -37.5378 -45.8640 -0.8749 -0.1123 18.2309 5.7912 1.2675 -7.0587 -0.8749 -0.1123 18.2309 66.9257 47.2576 42.5465 2.4512 16.0309 -35.7879 -33.1908 -13.1223 -4.9365 20.1562 -894.8108 -638.4050 -552.8592 -6.0092 61.0471 -54.3804 92.3967 -34.7760 104.2936 -216.7411 -268.9554 -175.0780 37.5388 2.4581 13.7668 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF28 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7729575 RMSD=7.396e-09 Dipole=0.0363796,-1.1716107,-0.2407024 Quadrupole=4.1137191,6.0153992,-10.1291183,1.3476877,1.5100864,-11.2107589 PG=C01 [X(H19O9)] 0 -2.3861523589 -1.1765480885 -0.6179572267 0 -2.6523092595 -0.2588537059 -0.3722104844 0 -3.1998911575 -1.6657040801 -0.7900130468 0 2.0817923504 1.1707514942 0.6179577595 0 0.9650909795 -1.9923898839 0.0858617202 0 -1.2206334709 -1.7532748695 0.5524138263 0 -2.7441929799 1.4542603466 0.035886723 0 -3.4630046261 1.8964483141 -0.432632672 0 1.2721170103 1.7371157741 0.8913365564 0 0.7381495578 1.1955285982 1.5859672414 0 -1.9244580692 1.7537184139 -0.4092998375 0 0.6839257369 1.8443933065 0.0666940645 0 1.6660967078 -1.839510675 -0.5886837348 0 2.0268979836 -2.7081309029 -0.805677393 0 3.2315257582 0.2210699459 0.236866376 0 2.7554661597 -0.5789405866 -0.0922096865 0 -0.4547194642 -1.9343821975 1.1473999834 0 -0.6809898148 -2.7301885506 1.6451563349 0 -0.0908891512 0.3686664185 2.5544674375 0 0.3972814216 0.189164593 3.3686053839 0 -0.2306128721 -0.5088497666 2.1230715076 0 -0.1962198703 -0.5425173283 -2.255998438 0 0.5265313289 -1.0123390451 -1.7930761912 0 -1.0074860429 -0.8590203685 -1.809913638 0 -0.268743263 1.909612676 -1.1659118706 0 -0.07295077 2.6155938714 -1.7951423864 0 -0.1895075323 1.046891342 -1.6568618093 0 3.7295352069 0.5600870034 -0.5182474837 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:-2.3862,-1.1765,-.618;-2.6523,-.2589,-.3722;-3.1999,-1.6657,-.79;2.0818,1.1708,.618;.9651,-1.9924,.0859;-1.2206,-1.7533,.5524;-2.7442,1.4543,.0359;-3.463,1.8964,-.4326;1.2721,1.7371,.8913;.7381,1.1955,1.586;-1.9245,1.7537,-.4093;.6839,1.8444,.0667;1.6661,-1.8395,-.5887;2.0269,-2.7081,-.8057;3.2315,.2211,.2369;2.7555,-.5789,-.0922;-.4547,-1.9344,1.1474;-.681,-2.7302,1.6452;-.0909,.3687,2.5545;.3973,.1892,3.3686;-.2306,-.5089,2.1231;-.1962,-.5425,-2.256;.5265,-1.0123,-1.7931;-1.0075,-.859,-1.8099;-.2687,1.9096,-1.1659;-.073,2.6156,-1.7951;-.1895,1.0469,-1.6569;3.7295,.5601,-.5182; 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/ CONF28 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 45 628.0335784669 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) -0.0266161176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.986607 0.000000 0.964908 1.566408 0.000000 5.196136 5.043404 6.158250 0.000000 3.520198 4.037395 4.268601 3.396412 0.000000 1.749519 2.266698 2.393165 4.411376 2.247718 0.000000 2.734384 1.763447 3.259440 4.869222 5.063663 3.588358 0.000000 3.261482 2.303520 3.589691 5.689916 5.916074 4.395341 0.965262 0.000000 4.914300 4.580564 5.865576 1.025221 3.827828 4.302499 4.116133 4.919315 0.000000 4.499477 4.176709 5.416650 1.656210 3.530530 3.687886 3.820524 4.713357 1.030024 0.000000 2.973745 2.140465 3.669349 4.176739 4.756890 3.703953 0.979710 1.545329 3.451090 3.373744 0.000000 4.361217 3.968217 5.304598 1.646729 3.847119 4.099571 3.450384 4.177208 1.018584 1.652924 2.653009 0.000000 4.106227 4.603691 4.873251 3.269628 0.984781 3.105278 5.539826 6.347395 3.890750 3.847292 5.082869 3.868505 0.000000 4.675040 5.299229 5.329749 4.132249 1.560308 3.647276 6.387256 7.174980 4.817652 4.755985 5.973142 4.825980 0.965280 0.000000 5.851698 5.934713 6.780673 1.539160 3.171582 4.880505 6.104946 6.933387 2.562422 2.997760 5.417630 3.025624 2.716265 3.334403 0.000000 5.202863 5.424471 6.093789 2.004893 2.288010 4.195708 5.864859 6.701703 2.920925 3.167741 5.238658 3.192033 1.738462 2.360784 0.987391 0.000000 2.724194 3.153730 3.370716 4.044262 1.773722 0.986627 4.237930 5.120698 4.065394 3.378109 4.264450 4.091892 2.742417 3.251403 4.366171 3.698533 0.000000 3.231573 3.750115 3.661699 4.889319 2.384393 1.561942 4.935197 5.784685 4.933526 4.174771 5.086494 5.028055 3.360381 3.652359 5.099116 4.410843 0.965540 0.000000 4.209537 3.939556 4.999011 3.018933 3.575429 3.128446 3.815991 4.756895 2.548812 1.519539 3.750235 2.994516 4.224032 5.024169 4.053579 4.000575 2.723278 3.282982 0.000000 5.050283 4.847105 5.802956 3.371521 3.982210 3.784396 4.751457 5.680320 3.049320 2.075273 4.702220 3.704668 4.624452 5.336160 4.223949 4.257730 3.188904 3.557467 0.966101 0.000000 3.550410 3.486193 4.317521 3.230115 2.789413 2.235106 3.811591 4.771314 2.969803 2.032704 3.794895 3.256197 3.566761 4.302414 4.009608 3.718743 1.741925 2.316374 0.987755 1.559753 0.000000 2.807308 3.108295 3.526004 4.047747 2.989161 3.225296 3.966362 4.465994 4.154330 4.319091 3.416109 3.444837 2.816088 3.425721 4.306609 3.660022 3.686086 4.498879 4.897135 5.702962 4.379334 0.000000 3.145091 3.562531 3.913981 3.605247 2.164080 3.017100 4.486296 5.121352 3.914265 4.041955 3.946297 3.412395 1.852939 2.470175 3.599855 2.837064 3.234102 4.028717 4.603208 5.301252 4.020321 0.978468 0.000000 1.849947 2.265532 2.549034 4.422462 2.961343 2.534899 3.431384 3.939427 4.385575 4.335945 3.103057 3.700132 3.098517 3.692585 4.829609 4.145933 3.194943 3.942763 4.625493 5.467095 4.024242 0.978427 1.541752 0.000000 3.782600 3.318674 4.638515 3.041895 4.279592 4.156379 2.789179 3.277374 2.576097 3.016055 1.827062 1.559214 4.258254 5.169458 4.131688 4.060982 4.490244 5.440570 4.030803 4.895445 4.082625 2.684491 3.092507 2.936973 0.000000 4.595324 4.115856 5.396068 3.543097 5.084213 5.090698 3.440479 3.723717 3.130192 3.755845 2.468090 2.152684 4.932320 5.807792 4.558768 4.594015 5.431996 6.386138 4.895724 5.724768 5.013921 3.193940 3.677129 3.598127 0.965751 0.000000 3.293669 3.069315 4.143912 3.216978 3.688823 3.712822 3.091563 3.596702 3.017627 3.376178 2.250793 2.090344 3.593826 4.442652 3.996455 3.710032 4.101489 5.040953 4.266733 5.131797 4.087776 1.698596 2.184421 2.079667 0.995790 1.579093 0.000000 6.358261 6.435832 7.283197 2.092589 3.810805 5.567956 6.558641 7.316134 3.067772 3.712128 5.779642 3.356685 3.165566 3.696328 0.965993 1.558109 5.148276 5.912610 4.906512 5.133140 4.878726 4.432501 3.789056 5.110933 4.269300 4.507157 4.110026 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:2.3575,1.3743,.0392;2.6477,.4371,.1435;3.1494,1.9207,.113;-2.0639,-1.3548,-.0184;-1.1156,1.8924,.2856;.9749,1.6503,1.0751;2.7995,-1.3182,.2177;3.6169,-1.6252,-.1938;-1.2702,-1.9323,.2775;-.9003,-1.5244,1.148;2.0893,-1.5522,-.4153;-.5476,-1.8437,-.435;-1.6823,1.8537,-.5189;-2.0666,2.7332,-.6217;-3.2031,-.3939,-.4031;-2.7408,.4752,-.4796;.1099,1.674,1.5491;.1905,2.3587,2.2252;-.3069,-.8822,2.3907;-.9348,-.894,3.1249;-.1643,.0703,2.1713;.5217,1.0038,-2.0521;-.3008,1.3388,-1.6412;1.2222,1.254,-1.4164;.5975,-1.6153,-1.4683;.5618,-2.1838,-2.2482;.5357,-.6739,-1.7868;-3.5428,-.5898,-1.2859; 0.8218798 0.6247131 0.5821008 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= 9.83D-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= 576 570 570 570 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.780483839660 -688.797126461804 -0.016642622144 -688.797186941937 -0.000060480133 -688.797198259089 -0.000011317152 -688.797204116958 -0.000005857870 -688.797204164426 -0.000000047468 -688.797204189911 -0.000000025485 -688.797204190012 -0.000000000101 -688.797204190062 -0.000000000050 -688.797204190 9 6.863047059611e+02 -2.870130199070e+03 8.670097334402e+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. PT2710.900S Tue Aug 1 13:21:06 2023 -19.17507 -19.14201 -19.13847 -19.13773 -19.13724 -19.13544 -19.13344 -19.12871 -19.12042 -1.07994 -1.03569 -1.03270 -1.02964 -1.02181 -1.01714 -1.01297 -1.01067 -0.99994 -0.57506 -0.57244 -0.55470 -0.55141 -0.54730 -0.54353 -0.54190 -0.53773 -0.53139 -0.52499 -0.44798 -0.44142 -0.42916 -0.41992 -0.40878 -0.40224 -0.40084 -0.39380 -0.37951 -0.34467 -0.34081 -0.33941 -0.33741 -0.33348 -0.33068 -0.32642 -0.32411 -0.00112 0.03283 0.03864 0.04594 0.06669 0.07162 0.08009 0.09770 0.10257 0.10742 0.12514 0.12840 0.13365 0.13516 0.13800 0.14210 0.15392 0.16325 0.16606 0.16936 0.17636 0.18308 0.18772 0.19336 0.20647 0.21164 0.21461 0.22034 0.23052 0.23475 0.23893 0.24221 0.24567 0.25924 0.26296 0.26390 0.26815 0.27017 0.27873 0.27993 0.28785 0.29533 0.30198 0.30621 0.32174 0.33604 0.35208 0.36309 0.38104 0.39180 0.41726 0.43140 0.44034 0.45349 0.45981 0.47795 0.48938 0.49430 0.50117 0.50697 0.51329 0.52330 0.52576 0.53003 0.53435 0.53621 0.54139 0.54833 0.56700 0.57022 0.57388 0.58201 0.59181 0.60293 0.61445 0.63559 0.65356 0.66003 0.66249 0.67858 0.68294 0.69607 0.70326 0.71506 0.73197 0.74602 0.75391 0.76747 0.78766 0.80083 0.81287 0.82054 0.82803 0.83852 0.83991 0.85054 0.85502 0.86720 0.87427 0.87912 0.88431 0.89731 0.90201 0.90779 0.90920 0.91185 0.92623 0.93000 0.93819 0.95058 0.95333 0.96196 0.97316 0.97805 0.98175 0.98963 1.00065 1.00999 1.01188 1.01770 1.03458 1.04332 1.04764 1.05567 1.06747 1.06926 1.07737 1.09416 1.10258 1.11158 1.11774 1.12274 1.12837 1.14482 1.14763 1.15522 1.16423 1.17353 1.18452 1.19895 1.20096 1.21830 1.22525 1.23110 1.23835 1.24796 1.25204 1.26237 1.27420 1.28479 1.30376 1.30673 1.32087 1.32242 1.33418 1.33700 1.34617 1.34921 1.38578 1.39477 1.41165 1.41569 1.42839 1.43338 1.45436 1.46461 1.48208 1.50662 1.51433 1.53202 1.54146 1.54403 1.56374 1.56961 1.57804 1.59180 1.59753 1.60587 1.62043 1.63693 1.64938 1.67951 1.68596 1.69013 1.71412 1.73824 1.74723 1.75871 1.78516 1.79913 1.81550 1.82423 1.85801 1.87936 1.91587 1.95671 1.96428 1.98726 2.01383 2.06568 2.11912 2.15498 2.17305 2.21699 2.23824 2.25961 2.26671 2.30425 2.31943 2.32706 2.34407 2.35226 2.70284 2.72002 2.72901 2.74012 2.75524 2.76907 2.77935 2.78997 2.80316 2.81844 2.83966 2.84283 2.87603 2.89967 2.90461 2.96478 2.97544 3.00537 3.03014 3.10678 3.12235 3.13000 3.13822 3.16021 3.17746 3.19312 3.20662 3.22954 3.24853 3.25691 3.26339 3.27588 3.28232 3.28861 3.31306 3.33619 3.35261 3.35892 3.36678 3.37407 3.38519 3.38731 3.39488 3.39771 3.42150 3.42373 3.44576 3.45305 3.45344 3.46759 3.47683 3.48097 3.49524 3.50044 3.52918 3.53497 3.53956 3.55452 3.56494 3.57997 3.58182 3.58733 3.60139 3.63216 3.77440 3.78411 3.80431 3.83522 3.84678 3.87023 3.90340 3.92366 3.95086 4.00822 4.01115 4.01234 4.02787 4.04318 4.05289 4.06987 4.09503 4.11961 4.12470 4.13303 4.14219 4.16515 4.18634 4.18724 4.20424 4.21662 4.22287 4.28597 4.32039 4.33928 4.34068 4.34772 4.36246 4.38232 4.39461 4.41073 4.43515 4.45038 4.61625 4.63279 4.63661 4.63932 4.64405 4.65458 4.66222 4.69754 4.75643 4.81670 4.83297 4.84823 4.85387 4.85977 4.87615 4.88900 4.89644 4.90750 4.92783 5.02469 5.05126 5.06059 5.09234 5.12487 5.13554 5.15278 5.15909 5.17682 5.18240 5.20557 5.21956 5.22831 5.23425 5.25179 5.26648 5.27300 5.28373 5.28779 5.29919 5.30535 5.31341 5.33882 5.34151 5.34726 5.35080 5.36711 5.37670 5.39142 5.40788 5.41730 5.42474 5.43316 5.44371 5.44940 5.45951 5.46401 5.47004 5.48345 5.52125 5.52838 5.54569 5.55760 5.56724 5.57365 5.57830 5.58827 5.58906 5.59638 5.60108 5.61061 5.61979 5.63514 5.65037 5.68030 5.69340 5.70257 5.71586 5.73047 5.73648 5.75412 5.77216 5.78280 5.79146 5.80713 5.85863 5.86694 5.88781 5.92749 5.94175 5.95801 6.74148 6.76809 6.92029 6.94132 6.94866 6.95943 6.97632 6.97879 6.98976 6.99802 7.00522 7.02221 7.03005 7.04263 7.04759 7.08656 7.09892 7.12119 7.17859 14.36571 14.37542 14.37732 14.38455 14.38867 14.39285 14.39576 14.40087 14.40246 14.40819 14.41139 14.41975 14.42453 14.43424 14.43928 14.44698 14.44948 14.45544 14.45900 14.46924 14.47301 14.47856 14.47988 14.48636 14.49857 14.51077 14.52120 14.66011 14.66518 14.66937 14.67538 14.67832 14.68098 14.68892 14.69648 14.85931 14.87872 15.02320 15.03917 15.04314 15.04941 15.05847 15.06127 15.07161 15.08087 49.98100 50.00694 50.01482 50.02302 50.03454 50.05108 50.06079 50.06994 50.09461 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 -0.744400 0.454660 0.310045 0.610651 0.448411 0.479880 -0.761630 0.298601 -0.864258 0.625156 0.449467 0.615042 -0.737720 0.304100 -0.818157 0.500407 -0.770005 0.306888 -0.822156 0.310541 0.507890 -0.810932 0.401921 0.395140 -0.804205 0.311804 0.502194 0.300667 1.00000 -0.2966 2.8100 0.0442 2.8260 -32.7739 -37.2220 -45.3819 -0.7117 -0.0313 17.5929 5.6854 1.2373 -6.9227 -0.7117 -0.0313 17.5929 64.1222 45.3494 41.0630 1.9807 15.2331 -34.3652 -32.4027 -13.1134 -4.5713 19.6160 -889.4178 -636.1626 -547.9765 -3.5573 60.2495 -51.8800 90.5969 -34.7578 100.5265 -216.0239 -268.3286 -173.4907 35.5034 2.6833 13.0951 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF28 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7972042 RMSD=4.117e-09 Dipole=0.067281,-1.0931058,-0.1917225 Quadrupole=4.0645664,5.7959658,-9.8605322,1.3975047,1.4510306,-10.7812259 PG=C01 [X(H19O9)] 0 -2.3861523589 -1.1765480885 -0.6179572267 0 -2.6523092595 -0.2588537059 -0.3722104844 0 -3.1998911575 -1.6657040801 -0.7900130468 0 2.0817923504 1.1707514942 0.6179577595 0 0.9650909795 -1.9923898839 0.0858617202 0 -1.2206334709 -1.7532748695 0.5524138263 0 -2.7441929799 1.4542603466 0.035886723 0 -3.4630046261 1.8964483141 -0.432632672 0 1.2721170103 1.7371157741 0.8913365564 0 0.7381495578 1.1955285982 1.5859672414 0 -1.9244580692 1.7537184139 -0.4092998375 0 0.6839257369 1.8443933065 0.0666940645 0 1.6660967078 -1.839510675 -0.5886837348 0 2.0268979836 -2.7081309029 -0.805677393 0 3.2315257582 0.2210699459 0.236866376 0 2.7554661597 -0.5789405866 -0.0922096865 0 -0.4547194642 -1.9343821975 1.1473999834 0 -0.6809898148 -2.7301885506 1.6451563349 0 -0.0908891512 0.3686664185 2.5544674375 0 0.3972814216 0.189164593 3.3686053839 0 -0.2306128721 -0.5088497666 2.1230715076 0 -0.1962198703 -0.5425173283 -2.255998438 0 0.5265313289 -1.0123390451 -1.7930761912 0 -1.0074860429 -0.8590203685 -1.809913638 0 -0.268743263 1.909612676 -1.1659118706 0 -0.07295077 2.6155938714 -1.7951423864 0 -0.1895075323 1.046891342 -1.6568618093 0 3.7295352069 0.5600870034 -0.5182474837