Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization basicity/ CONF31 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9745,-.2938,-1.1049;-2.5702,-.3045,-.3095;-2.5428,-.393,-1.8757;2.1459,1.3458,.2407;.1322,-2.6868,-1.128;-1.5867,-.5162,3.7631;-3.4702,-.2669,1.0858;-3.6362,.666,1.2553;1.2701,1.4396,.7768;1.0658,.4895,1.1701;-2.8419,-.5359,1.7848;.5477,1.6433,.0748;.2738,-1.7591,-.9127;-.6002,-1.3181,-1.0225;3.3228,1.1009,-.666;3.5711,1.9432,-1.0626;-1.5658,-1.0346,2.9508;-1.7085,-1.9446,3.2351;.8347,-.8754,1.607;.6495,-1.3307,.7558;-.0036,-.9221,2.1128;1.9702,-.2797,-2.5059;1.3735,-.8495,-1.9773;2.5539,-.8918,-2.9663;-.4565,1.9278,-1.0291;-1.0555,1.1451,-1.085;.0565,1.9022,-1.8441;2.8853,.5875,-1.394; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228863/Gau-21021.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228863/" 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/ CONF31 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 1 2 4 4 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 14 26 7 9 15 13 17 8 11 10 12 19 17 25 14 20 23 16 28 18 21 20 21 23 24 28 26 27 0.9938 0.9628 1.7161 1.7074 1.6608 1.0311 1.5057 0.9628 0.9639 0.9626 0.9776 1.0484 1.0276 1.4517 1.799 1.5192 0.9851 1.7631 1.7805 0.9636 0.9924 0.964 1.7764 0.9829 0.9802 0.9799 0.963 1.6811 0.9872 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 20 4 4 16 6 6 6 11 11 18 10 10 20 23 23 24 12 12 26 1 1 1 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 3 14 26 14 26 26 8 11 11 10 12 12 14 20 23 20 23 23 16 28 28 11 18 21 18 21 21 20 21 21 24 28 28 26 27 27 106.6051 115.7939 108.8149 116.7209 114.4518 94.0943 105.2704 104.2543 104.567 106.1477 105.0704 107.3928 106.0175 118.5015 116.6985 100.7049 104.6339 108.063 107.8837 100.4494 105.3023 112.4467 104.8241 112.4921 110.3629 107.4861 109.209 101.8222 109.6469 105.2928 104.918 105.9396 108.3118 107.0874 104.9405 104.7178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 9 1 13 17 13 1 15 1 9 9 7 9 1 13 17 13 1 15 2 4 10 11 12 14 20 21 23 26 28 2 4 10 11 12 14 20 21 23 26 28 7 15 19 17 25 13 19 19 22 25 22 7 15 19 17 25 13 19 19 22 25 22 9 5 1 4 5 4 4 1 4 6 6 9 5 1 4 5 4 4 1 4 6 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.5519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.4287 178.706 175.2906 178.9489 169.4693 168.6787 177.2964 175.0032 176.9217 173.0398 179.9444 176.6534 175.0199 182.8163 183.3665 179.5127 172.32 181.3691 181.7158 175.2358 178.0055 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 3 3 14 14 26 26 2 2 2 3 3 3 26 26 26 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 5 14 14 20 20 4 4 16 16 6 6 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 25 25 25 25 25 25 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 8 11 8 11 8 11 5 20 23 5 20 23 5 20 23 12 27 12 27 12 27 6 18 21 6 18 21 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 10 21 24 28 24 28 24 28 23 24 23 24 10 20 10 20 10 20 -93.5138 157.3909 133.2779 24.1825 30.63 -78.4653 83.8724 -40.7602 -150.6914 -46.1097 -170.7423 79.3264 -164.8556 70.5118 -39.4195 73.2445 -176.9249 -166.4315 -56.6009 -45.0499 64.7806 136.9267 -105.1524 13.0768 27.5881 145.509 -96.2618 -179.8928 71.0298 68.3654 -40.7119 -67.0173 -177.9348 43.6382 -67.2792 111.8797 1.4236 -0.1189 -110.575 173.7452 -74.5933 -71.0122 40.6492 36.5865 148.248 -21.481 -136.0422 -138.8053 106.6335 115.3112 0.7499 -40.8599 -152.8718 -151.7194 96.2687 -63.5598 -171.6106 60.7848 -47.266 179.9637 71.9128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 613.9767119821 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= 1.57D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 90 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00037 0.00083 0.00123 0.00223 0.00247 0.00357 0.00404 0.00444 0.00578 0.00696 0.00711 0.00831 0.00973 0.01170 0.01329 0.01380 0.01484 0.01531 0.01757 0.01926 0.02244 0.02564 0.02780 0.02968 0.03186 0.03508 0.03849 0.04083 0.04273 0.04488 0.04732 0.04968 0.05010 0.05220 0.05452 0.05686 0.05794 0.05967 0.06256 0.06531 0.06557 0.06667 0.06806 0.07078 0.07290 0.07586 0.07770 0.08164 0.08254 0.08569 0.09071 0.09141 0.09759 0.10303 0.10906 0.11543 0.11840 0.12417 0.36047 0.39327 0.41616 0.45701 0.47107 0.48007 0.48934 0.50097 0.50531 0.51758 0.52210 0.54630 0.54692 0.54756 0.54793 0.54910 0.54967 0.55807 0.61740 -2.22271489e-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 1.87150 1.82467 3.30438 3.29757 3.24983 1.93544 2.91434 1.82445 1.82714 1.82408 1.85306 1.96195 1.92952 2.82988 3.41855 2.93971 1.86410 3.35671 3.36560 1.82517 1.87211 1.82689 3.40510 1.85945 1.85377 1.85807 1.82421 3.25074 1.86551 1.82528 1.85541 1.83862 1.89265 2.01965 2.02148 1.82550 1.94246 1.86922 1.83632 1.87489 1.88014 1.87321 1.85318 2.04302 1.99594 1.76355 1.97578 1.82271 1.93381 1.84144 1.84789 1.92634 1.83549 1.93759 1.97716 1.78975 2.00006 1.79210 1.88448 1.84795 1.83622 1.87630 1.93239 1.87109 1.93018 1.84464 3.04255 3.09285 3.10752 3.06495 3.11681 2.98834 2.94944 3.09699 3.06565 3.03388 3.05380 3.20792 3.16401 3.10557 3.18821 3.10770 3.04344 3.07719 3.08295 3.15688 3.08039 3.14940 -1.14205 -3.13191 2.98582 0.99596 1.07306 -0.91681 1.13423 -0.98780 -2.87158 -0.93537 -3.05739 1.34201 3.10201 0.97998 -0.90380 1.56151 -2.66424 -2.62663 -0.56920 -0.37274 1.68469 1.63870 -2.56999 -0.41616 -0.42592 1.64857 -2.48079 2.83259 0.84109 0.83167 -1.15984 -1.05192 -2.99405 0.95080 -0.99133 1.55355 -0.45074 -0.45714 -2.46143 3.12287 -1.22421 -1.14659 0.78952 0.88255 2.81866 -0.68371 -2.73769 -2.82142 1.40779 1.57459 -0.47939 -0.21089 -2.19546 -2.25356 2.04506 -0.54350 -2.43487 1.50115 -0.39022 -2.62453 1.76728 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 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-0.00000 0.00002 0.00000 -0.00011 -0.00014 -0.00012 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00000 -0.00012 0.00008 0.00008 0.00000 -0.00003 -0.00005 -0.00000 -0.00001 0.00000 0.00006 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00006 0.00010 -0.00005 -0.00019 0.00011 0.00007 -0.00008 -0.00000 -0.00008 -0.00004 -0.00011 0.00003 -0.00000 0.00002 -0.00016 0.00006 0.00004 -0.00001 0.00008 0.00001 -0.00008 -0.00001 0.00007 0.00007 -0.00005 0.00001 0.00009 0.00016 0.00002 0.00004 0.00007 -0.00001 -0.00005 -0.00008 -0.00003 -0.00009 0.00003 -0.00000 -0.00005 -0.00001 -0.00007 0.00007 -0.00009 -0.00012 0.00026 -0.00005 0.00025 0.00013 -0.00001 -0.00007 -0.00006 0.00007 -0.00002 -0.00016 0.00001 -0.00005 0.00010 0.00032 0.00031 0.00038 0.00038 0.00024 0.00024 -0.00035 -0.00029 -0.00026 -0.00040 -0.00035 -0.00032 -0.00017 -0.00012 -0.00009 0.00019 0.00001 0.00017 -0.00001 0.00000 -0.00018 -0.00043 -0.00045 -0.00043 -0.00046 -0.00048 -0.00046 0.00021 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-0.00001 -0.00002 0.00005 0.00007 -0.00008 -0.00001 0.00012 0.00023 0.00001 0.00003 0.00006 -0.00004 -0.00015 -0.00015 -0.00003 -0.00010 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00016 -0.00022 0.00019 -0.00001 0.00020 0.00011 0.00004 -0.00017 0.00003 0.00008 -0.00002 -0.00016 0.00006 0.00002 0.00008 0.00022 0.00031 0.00025 0.00034 0.00010 0.00020 -0.00051 -0.00034 -0.00049 -0.00055 -0.00037 -0.00053 -0.00025 -0.00008 -0.00023 0.00018 -0.00010 0.00018 -0.00010 0.00003 -0.00026 -0.00045 -0.00045 -0.00045 -0.00040 -0.00041 -0.00041 0.00014 0.00006 0.00029 0.00022 0.00028 0.00013 0.00015 0.00000 -0.00006 0.00014 0.00008 0.00029 0.00002 0.00032 -0.00010 0.00020 -0.00017 0.00013 0.00017 0.00018 0.00008 0.00010 0.00026 0.00027 -0.00033 -0.00037 -0.00035 -0.00039 0.00043 0.00025 0.00036 0.00018 0.00040 0.00023 1.87151 1.82467 3.30426 3.29751 3.24970 1.93546 2.91429 1.82445 1.82714 1.82407 1.85305 1.96199 1.92951 2.82970 3.41867 2.93984 1.86410 3.35656 3.36546 1.82516 1.87210 1.82689 3.40519 1.85947 1.85376 1.85806 1.82420 3.25071 1.86553 1.82528 1.85543 1.83863 1.89284 2.01964 2.02122 1.82560 1.94252 1.86908 1.83628 1.87484 1.88008 1.87311 1.85323 2.04293 1.99598 1.76336 1.97571 1.82292 1.93377 1.84155 1.84789 1.92633 1.83547 1.93764 1.97723 1.78967 2.00005 1.79222 1.88471 1.84796 1.83625 1.87636 1.93235 1.87095 1.93003 1.84461 3.04245 3.09285 3.10752 3.06495 3.11679 2.98835 2.94942 3.09683 3.06543 3.03407 3.05378 3.20811 3.16412 3.10561 3.18804 3.10773 3.04352 3.07717 3.08278 3.15694 3.08041 3.14948 -1.14183 -3.13160 2.98607 0.99630 1.07316 -0.91661 1.13372 -0.98813 -2.87207 -0.93591 -3.05777 1.34148 3.10176 0.97991 -0.90403 1.56170 -2.66434 -2.62645 -0.56930 -0.37271 1.68444 1.63826 -2.57044 -0.41661 -0.42633 1.64816 -2.48119 2.83273 0.84115 0.83196 -1.15962 -1.05165 -2.99393 0.95095 -0.99133 1.55349 -0.45059 -0.45706 -2.46114 3.12289 -1.22388 -1.14669 0.78972 0.88238 2.81879 -0.68355 -2.73751 -2.82134 1.40788 1.57485 -0.47911 -0.21122 -2.19582 -2.25392 2.04466 -0.54307 -2.43463 1.50151 -0.39004 -2.62413 1.76750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001407 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.096214e-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 1 2 4 4 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 14 26 7 9 15 13 17 8 11 10 12 19 17 25 14 20 23 16 28 18 21 20 21 23 24 28 26 27 0.9904 0.9656 1.7486 1.745 1.7197 1.0242 1.5422 0.9655 0.9669 0.9653 0.9806 1.0382 1.0211 1.4975 1.809 1.5556 0.9864 1.7763 1.781 0.9658 0.9907 0.9667 1.8019 0.984 0.981 0.9832 0.9653 1.7202 0.9872 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 20 4 4 16 6 6 6 11 11 18 10 10 20 23 23 24 12 12 26 1 1 1 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 3 14 26 14 26 26 8 11 11 10 12 12 14 20 23 20 23 23 16 28 28 11 18 21 18 21 21 20 21 21 24 28 28 26 27 27 106.3074 105.3452 108.441 115.7176 115.8224 104.5935 111.2948 107.0986 105.2134 107.423 107.7241 107.3271 106.1792 117.0565 114.3587 101.044 113.2036 104.4335 110.799 105.5065 105.876 110.3712 105.1658 111.0157 113.2828 102.5453 114.5952 102.6796 107.9727 105.8795 105.2078 107.5042 110.7175 107.2057 110.591 105.69 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 9 1 13 17 13 1 15 1 9 9 7 9 1 13 17 13 1 2 4 10 11 12 14 20 21 23 26 28 2 4 10 11 12 14 20 21 23 26 7 15 19 17 25 13 19 19 22 25 22 7 15 19 17 25 13 19 19 22 25 9 5 1 4 5 4 4 1 4 6 6 9 5 1 4 5 4 4 1 4 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.207 178.0478 175.6085 178.5801 171.2192 168.9905 177.4445 175.6488 173.8283 174.9698 183.8001 181.2847 177.9358 182.6708 178.0583 174.3764 176.3098 176.6398 180.876 176.4933 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 3 3 14 14 26 26 2 2 2 3 3 3 26 26 26 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 5 14 14 20 20 4 4 16 16 6 6 11 11 18 1 1 1 1 1 1 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 25 25 25 25 25 25 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 19 19 19 19 19 8 11 8 11 8 11 5 20 23 5 20 23 5 20 23 12 27 12 27 12 27 6 18 21 6 18 21 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 10 21 24 28 24 28 24 28 23 24 23 24 10 20 10 20 10 -65.4346 -179.4453 171.075 57.0643 61.4816 -52.5292 64.9865 -56.5965 -164.5294 -53.5927 -175.1757 76.8914 177.732 56.149 -51.7839 89.4682 -152.6496 -150.4948 -32.6125 -21.3563 96.5259 93.8909 -147.2493 -23.844 -24.4037 94.4561 -142.1385 162.2955 48.1906 47.6511 -66.4538 -60.2708 -171.5466 54.4766 -56.7991 89.0118 -25.8253 -26.1925 -141.0295 178.9272 -70.1418 -65.6948 45.2362 50.5664 161.4974 -39.1738 -156.8582 -161.6554 80.6602 90.2176 -27.4667 -12.0832 -125.7904 -129.1197 117.1731 -31.1401 -139.508 86.0098 -22.3581 -150.3746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257995178 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9745,-.2937,-1.1049;-2.5702,-.3045,-.3095;-2.5428,-.393,-1.8757;2.1459,1.3458,.2407;.1322,-2.6868,-1.128;-1.5867,-.5162,3.7631;-3.4702,-.2669,1.0858;-3.6361,.666,1.2553;1.2701,1.4396,.7768;1.0658,.4895,1.1701;-2.8419,-.5359,1.7848;.5477,1.6433,.0748;.2738,-1.7591,-.9127;-.6002,-1.3181,-1.0224;3.3228,1.1009,-.666;3.5711,1.9432,-1.0626;-1.5659,-1.0346,2.9508;-1.7084,-1.9446,3.2351;.8347,-.8754,1.607;.6495,-1.3307,.7558;-.0036,-.9221,2.1128;1.9702,-.2797,-2.5059;1.3735,-.8495,-1.9773;2.5539,-.8918,-2.9663;-.4565,1.9278,-1.0291;-1.0555,1.1451,-1.085;.0565,1.9022,-1.8441;2.8853,.5875,-1.394; 0.000000 0.993763 0.000000 0.962783 1.568872 0.000000 4.634311 5.026777 5.430203 0.000000 3.188317 3.694329 3.602235 4.710654 0.000000 4.888516 4.195099 5.720630 5.459569 5.620454 0.000000 2.652681 1.660792 3.105816 5.903835 4.871731 3.282955 0.000000 3.041843 2.127677 3.481397 5.909628 5.578717 3.447749 0.962628 0.000000 4.131897 4.355471 4.993223 1.031115 4.685090 4.572201 5.047536 4.989841 0.000000 3.877142 4.005023 4.803892 1.662396 4.030101 3.843331 4.599337 4.705986 1.048371 0.000000 3.026707 2.124468 3.675401 5.550019 4.685715 2.343045 0.977562 1.534809 4.671911 4.086431 0.000000 3.392010 3.696440 4.183625 1.634083 4.513232 4.777383 4.562305 4.455746 1.027629 1.673075 4.377477 0.000000 2.690590 3.250864 3.275230 3.804719 0.962768 5.183575 4.498645 5.086186 3.752172 3.165678 4.298830 3.553445 0.000000 1.716085 2.327371 2.314675 4.029057 1.555863 4.951574 3.713011 4.282776 3.786848 3.293955 3.676614 3.360351 0.985088 0.000000 5.495360 6.068756 6.172560 1.505706 4.973880 6.806992 7.147276 7.232369 2.531762 2.973030 6.832860 2.922991 4.187698 4.622588 0.000000 5.979986 6.583009 6.595445 2.021590 5.767803 7.479295 7.686359 7.677820 2.988587 3.657162 7.441773 3.244151 4.960098 5.295105 0.963617 0.000000 4.142976 3.488751 4.965957 5.175691 4.716970 0.963882 2.773788 3.170593 4.346327 3.524102 1.799049 4.462034 4.339984 4.098705 6.445140 7.166807 0.000000 4.651027 3.999664 5.405938 5.886379 4.793341 1.527715 3.246244 3.801459 5.135013 4.229176 2.317957 5.286923 4.600869 4.443848 7.057409 7.839635 0.964035 0.000000 3.947667 3.948708 4.875356 2.918857 3.354800 3.262091 4.378765 4.742145 2.497638 1.451684 3.696486 2.962086 2.728382 3.027973 3.906739 4.749680 2.755675 3.203385 0.000000 3.379793 3.543275 4.242052 3.109348 2.378084 3.835162 4.267613 4.754319 2.839039 1.912625 3.725669 3.052690 1.763067 2.173481 3.883306 4.749815 3.132688 3.476253 0.982898 0.000000 3.825276 3.582822 4.757671 3.642563 3.692612 2.322643 3.674382 4.056196 2.997477 2.006225 2.883167 3.322458 3.151330 3.215958 4.783161 5.574200 1.776389 2.282936 0.980169 1.560455 0.000000 4.186159 5.043833 4.558239 3.196486 3.327245 7.211708 6.519058 6.817089 3.771264 3.862994 6.452259 3.518780 2.757695 3.144179 2.668520 3.096444 6.545921 7.018843 4.308143 3.672503 5.063685 0.000000 3.504202 4.316442 3.944190 3.214942 2.374352 6.467360 5.760494 6.151721 3.582707 3.434203 5.658719 3.332786 1.780516 2.242071 3.053400 3.669584 5.741093 6.153646 3.624634 2.867982 4.316302 0.979860 0.000000 4.932471 5.801739 5.235939 3.931772 3.530695 7.910220 7.286944 7.652847 4.592885 4.607878 7.198196 4.438495 3.188839 3.729442 3.139055 3.563241 7.211450 7.598315 4.885804 4.203958 5.686749 0.962972 1.540540 0.000000 2.691724 3.157365 3.233530 2.953562 4.652991 5.496898 4.286211 4.113500 2.545644 3.036758 4.435907 1.519172 3.760347 3.249093 3.885658 4.027777 5.083848 5.894612 4.058774 3.876409 4.265921 3.597637 3.458540 4.556912 0.000000 1.707393 2.235441 2.281010 3.470870 4.011903 5.152363 3.540731 3.516619 2.993540 3.164622 3.775229 2.040542 3.198611 2.505700 4.398495 4.695022 4.615093 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3.90848 3.91340 3.92094 3.92461 3.93386 3.94449 3.95977 3.96261 4.96061 4.97978 4.99082 4.99845 5.00664 5.04076 5.04426 5.06332 5.18010 5.35983 5.36694 5.39482 5.41570 5.42987 5.45945 5.47479 5.49123 5.59838 5.65674 5.65924 5.66612 5.67385 5.68051 5.68546 5.72363 5.76241 5.80868 49.86399 49.87379 49.88488 49.88804 49.90994 49.92507 49.93316 49.95009 49.97392 1-A. -3.5510 -1.9971 2.3475 4.7020 -20.5974 -47.7526 -45.2915 -18.8228 -0.5367 -4.9970 17.2831 -9.8721 -7.4110 -18.8228 -0.5367 -4.9970 3.1795 -29.4187 47.3932 -55.6826 49.9785 -14.2719 1.3627 -11.6073 2.1954 -17.4793 -1378.9080 -611.8152 -419.0971 -306.8553 -22.5256 -75.6039 -18.2362 27.1082 -44.1754 -326.9612 -209.2938 -197.0498 -5.6101 -9.2260 -26.7208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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6.027997 4.354137 3.263759 0.000000 3.208255 2.257193 3.552945 6.536221 5.272089 3.453374 0.965260 0.000000 4.140496 4.465949 4.983756 1.024190 4.795874 4.185507 5.297543 5.742597 0.000000 3.895106 4.087404 4.811143 1.662422 4.101051 3.603135 4.748949 5.310778 1.038221 0.000000 3.104653 2.216010 3.777633 5.611921 4.378612 2.329194 0.980598 1.545984 4.811583 4.182314 0.000000 3.436882 3.816639 4.220853 1.651744 4.745291 4.168266 4.796931 5.153424 1.021059 1.658888 4.455263 0.000000 2.724709 3.124033 3.306548 3.866072 0.965459 5.154273 4.191362 5.056715 3.868510 3.246625 4.137788 3.802462 0.000000 1.748602 2.225974 2.335652 3.993583 1.560743 4.902642 3.513827 4.312247 3.853884 3.351659 3.617085 3.535081 0.986442 0.000000 5.378918 6.031748 6.001342 1.542201 5.128253 6.604242 7.229076 7.806835 2.565507 3.015599 6.895250 3.042269 4.279407 4.589704 0.000000 5.699139 6.426388 6.227001 2.090227 5.794177 7.214821 7.726734 8.234258 3.059465 3.712281 7.460311 3.330282 4.929866 5.116694 0.965836 0.000000 4.263097 3.614329 5.122832 5.115832 4.828144 0.966881 2.787164 3.216302 4.245760 3.490833 1.809020 4.249013 4.476941 4.285011 6.478343 7.155212 0.000000 5.065054 4.361031 5.889099 5.898146 5.266069 1.535753 3.304212 3.722156 5.062843 4.242604 2.364255 5.158412 5.051693 4.958619 7.210818 7.941262 0.966748 0.000000 3.966200 3.940164 4.898011 2.990614 3.350586 3.242420 4.272500 5.001689 2.534981 1.497507 3.619086 2.990299 2.747369 3.064794 4.036082 4.866646 2.781152 3.321319 0.000000 3.375551 3.454850 4.244363 3.175489 2.376443 3.803714 4.023393 4.846361 2.896808 1.964081 3.559801 3.150378 1.776295 2.190800 4.013797 4.821205 3.194312 3.748328 0.983980 0.000000 3.878673 3.615286 4.824337 3.670742 3.699272 2.330517 3.590708 4.270492 2.994743 2.027661 2.816998 3.266229 3.196524 3.299313 4.878479 5.650200 1.801900 2.373077 0.980975 1.568040 0.000000 4.555012 5.319204 4.937071 3.393041 3.300714 7.149374 6.692468 7.441558 4.083196 3.985519 6.610803 4.207496 2.762346 3.269766 2.708454 3.145359 6.682411 7.337007 4.243408 3.611530 5.074974 0.000000 3.794735 4.484449 4.236005 3.362358 2.349993 6.405522 5.792052 6.578773 3.831363 3.540573 5.721112 3.894456 1.781001 2.351475 3.120990 3.681602 5.869763 6.503495 3.569830 2.811454 4.326355 0.983246 0.000000 5.330105 6.031822 5.715118 4.020540 3.521949 7.674074 7.304441 8.109133 4.739464 4.537250 7.182982 4.999636 3.184378 3.874528 3.189138 3.700387 7.150177 7.716108 4.595009 3.974714 5.475157 0.965328 1.548094 0.000000 2.727347 3.163953 3.297671 3.062803 5.042357 4.546299 4.330922 4.496185 2.576143 3.030655 4.273985 1.555626 4.173943 3.555948 4.188998 4.249457 4.643602 5.608322 4.059762 3.995372 4.108025 4.830373 4.455478 5.735663 0.000000 1.744997 2.262554 2.333496 3.457768 4.306948 4.469202 3.627066 3.885982 3.009762 3.173650 3.715930 2.074375 3.517905 2.764098 4.495560 4.657928 4.385039 5.326859 3.881794 3.616566 3.884473 4.566307 4.046527 5.460281 0.987185 0.000000 3.183698 3.798285 3.544949 3.286347 5.472223 5.509010 5.127043 5.270737 3.064688 3.679357 5.163766 2.099958 4.599780 3.993692 4.128132 3.978390 5.599728 6.562537 4.801141 4.661143 4.964794 4.785612 4.572034 5.731814 0.965896 1.556667 0.000000 4.964636 5.678132 5.517946 2.043709 4.393392 6.736855 6.966360 7.613559 2.972810 3.195291 6.719464 3.305384 3.607136 3.988932 0.990677 1.561338 6.477880 7.194320 3.955127 3.698577 4.831454 1.720218 2.223373 2.250756 4.274753 4.368828 4.207637 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:-1.0892,-1.7824,-.9653;-2.0073,-1.5077,-.7156;-1.1672,-2.6581,-1.3644;2.0135,1.473,-.5419;.0641,-2.092,2.0105;-2.9957,2.2925,.2975;-3.516,-.8969,-.1604;-4.1245,-.7458,-.8943;1.0391,1.7577,-.6783;.5311,1.5607,.2054;-3.3454,-.009,.2193;.6379,1.1571,-1.4001;.3602,-1.4829,1.3224;-.1636,-1.7034,.5162;3.4573,1.006,-.2671;3.9433,.8894,-1.0936;-2.8807,1.5823,.9435;-3.4311,1.8344,1.6972;-.1771,1.207,1.4766;-.0459,.2334,1.5332;-1.1385,1.3404,1.3347;3.0794,-1.4376,.8381;2.1188,-1.4917,1.0408;3.5229,-1.5091,1.6926;-.0262,.2346,-2.4621;-.3992,-.5428,-1.9813;.6389,-.1247,-3.0634;3.3725,.1012,.1273; 0.9256841 0.4756099 0.4516290 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= 321 320 320 320 321 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= 1.89D-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 -1.39706391e+00 -7.85725018e-01 9.23570491e-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 0.000857704 -0.000030413 0.000367687 0.000047490 -0.000231213 -0.000438148 -0.001615487 -0.000298205 -0.002157688 -0.002256243 0.000301718 0.001563995 0.000151976 -0.002762064 -0.000586158 -0.000070684 0.002371969 0.002442205 -0.001756708 -0.001447199 -0.000987651 -0.001565638 0.003057884 0.000540559 0.000304317 0.000249783 0.000730095 0.000788821 0.002407781 -0.001030170 0.002175222 -0.001070694 0.002400450 0.001371274 -0.000314664 0.001928311 0.001725334 0.000822740 0.000344446 -0.001529449 0.001080123 -0.000016563 0.001983365 -0.000546561 0.000469336 0.001686007 0.002247468 -0.000888866 -0.000051592 0.000507764 -0.002033948 -0.000468213 -0.003288042 0.000555290 0.000953179 -0.001565738 0.001387840 -0.000068865 -0.000580116 -0.001579015 -0.001256496 -0.000426993 0.001255484 0.000424328 0.002017581 -0.001294537 -0.002194242 -0.001906506 0.001949076 0.001524977 -0.001265307 -0.001846950 -0.001658724 0.001975213 0.000950403 -0.001114978 -0.001473936 -0.000324748 0.001834701 0.000652793 -0.003090335 -0.000221377 -0.000485167 -0.000610397 0.003288042 0.001454256 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.769663551355 -688.769663927329 -0.000000375974 -688.769663925248 0.000000002081 -688.769663933270 -0.000000008022 -688.769663933320 -0.000000000050 -688.769663933335 -0.000000000016 -688.769663933 6 6.863591877768e+02 -2.818375129284e+03 8.413401517082e+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) PT42741.400S Tue Aug 1 13:24:06 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.806559 0.472552 0.344246 0.509178 0.344886 0.326481 -0.719131 0.314057 -0.715246 0.503342 0.418149 0.483219 -0.717616 0.414546 -0.757785 0.331679 -0.632259 0.326388 -0.777248 0.388795 0.433617 -0.739892 0.405288 0.334259 -0.693251 0.437912 0.311811 0.458581 1.00000 -19.17082 -19.15051 -19.13638 -19.13575 -19.13512 -19.13488 -19.12970 -19.12796 -19.12771 -1.07590 -1.04027 -1.03334 -1.02845 -1.02427 -1.01911 -1.01043 -1.00944 -1.00600 -0.57237 -0.56779 -0.55077 -0.55037 -0.54486 -0.54218 -0.54118 -0.53797 -0.53625 -0.53489 -0.44369 -0.43894 -0.43169 -0.42432 -0.40736 -0.40662 -0.39717 -0.39011 -0.38086 -0.34327 -0.33897 -0.33818 -0.33486 -0.33346 -0.33114 -0.32801 -0.32649 -0.00140 0.02496 0.04171 0.04516 0.06461 0.07578 0.08582 0.08900 0.10077 0.11447 0.11797 0.12160 0.13128 0.13574 0.13646 0.14397 0.15183 0.15801 0.16039 0.16683 0.17175 0.17481 0.18164 0.19017 0.19592 0.21006 0.21730 0.22208 0.22403 0.22773 0.23072 0.23937 0.24646 0.25568 0.26125 0.26832 0.27402 0.27710 0.27999 0.28432 0.29267 0.29511 0.30110 0.30829 0.31187 0.32451 0.33292 0.35399 0.37945 0.39796 0.40687 0.43146 0.44894 0.46237 0.46678 0.48334 0.49239 0.51003 0.51444 0.51838 0.53248 0.55757 0.56519 0.56912 0.57559 0.58896 0.61206 0.61856 0.62609 0.62887 0.65138 0.66094 0.66829 0.67208 0.92639 0.94030 0.94433 0.95581 0.96346 0.96805 0.97838 0.98639 0.99631 1.01278 1.01553 1.02392 1.03681 1.04107 1.04983 1.05721 1.06755 1.06933 1.07442 1.09202 1.09653 1.10762 1.12001 1.12699 1.13216 1.13964 1.16341 1.17610 1.19082 1.22512 1.24027 1.25777 1.27782 1.27939 1.28481 1.29153 1.31270 1.31535 1.32812 1.33286 1.35599 1.37015 1.37449 1.37975 1.39068 1.41007 1.42099 1.42238 1.44431 1.46312 1.47195 1.51050 1.54313 1.55276 1.58101 1.59248 1.59648 1.61460 1.61910 1.62786 1.63732 1.65179 1.65746 1.68184 1.69683 1.71960 1.73516 1.75272 1.78491 1.81488 1.83495 1.85100 1.88364 1.96736 2.00568 2.01204 2.02399 2.02792 2.03921 2.04759 2.09120 2.20317 2.24657 2.25791 2.26111 2.28370 2.29592 2.33285 2.35455 2.36464 2.39302 2.41122 2.45123 2.55862 2.56112 2.56891 2.59303 2.59995 2.61594 2.62012 2.62673 2.69942 2.71134 2.71803 2.73671 2.74053 2.76231 2.79975 2.80641 2.82743 2.85070 2.88402 3.07570 3.08291 3.09522 3.09772 3.10360 3.10713 3.11629 3.12661 3.13275 3.14056 3.14389 3.15591 3.16199 3.17310 3.18780 3.19684 3.27651 3.28220 3.28492 3.29280 3.29641 3.30758 3.31294 3.32386 3.32718 3.34003 3.51559 3.65211 3.66672 3.68450 3.69498 3.71016 3.73026 3.73386 3.74238 3.85792 3.88433 3.89252 3.89998 3.90575 3.91022 3.92109 3.92983 3.93861 3.94266 4.95066 4.98174 4.98470 4.98971 5.00301 5.03076 5.05924 5.06310 5.14835 5.36173 5.37165 5.38479 5.39332 5.41530 5.43585 5.46800 5.47535 5.59467 5.64524 5.65221 5.65481 5.66250 5.67096 5.67868 5.72312 5.74287 5.76573 49.85633 49.87253 49.87628 49.88236 49.90179 49.91747 49.92298 49.93962 49.95569 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 -0.755678 0.450232 0.341559 0.523238 0.341793 0.319032 -0.745081 0.323894 -0.698426 0.496104 0.426137 0.502490 -0.720030 0.402502 -0.745009 0.326889 -0.632212 0.332586 -0.778650 0.396201 0.422065 -0.738687 0.417928 0.321863 -0.720424 0.422830 0.324952 0.441901 1.00000 -1.95142560e+00 -7.91560857e-01 -6.67078938e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9600 -2.0119 -1.6955 5.6147 -22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184 14.1260 -9.3202 -4.8058 -13.5062 -4.8919 0.6184 -66.2770 -20.8976 -4.4422 -53.0942 47.8282 -12.3722 15.0760 -31.6884 3.9511 -40.9328 -1312.1442 -607.5395 -493.1864 -209.5225 -2.4307 -58.7774 24.3849 -55.6767 -6.1148 -369.6681 -231.4149 -161.1517 20.5159 0.1429 -32.0892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7696639 3.452E-9 7.996E-6 -2.5454692,-4.1333474,6.6788165,0.1232662,-12.2864544,-3.8412386 C01 [X(H19O9)] -2.2058227 -0.018784 0.1166975 -0.000010239 -0.000016602 -0.000000052 0.000008059 -0.000007430 -0.000008612 0.000005220 0.000001930 0.000000995 0.000003146 0.000005750 -0.000001085 0.000003913 -0.000002426 0.000011704 -0.000001317 0.000006069 -0.000006254 0.000000890 0.000000917 -0.000001153 0.000001260 -0.000001388 0.000000662 -0.000006695 0.000000733 -0.000008161 -0.000000532 -0.000006000 0.000002754 -0.000009554 0.000006899 -0.000008862 0.000006677 -0.000005298 -0.000000401 0.000002152 0.000004314 0.000002722 0.000013471 -0.000005122 0.000009340 -0.000008194 -0.000005989 -0.000001729 -0.000000740 -0.000002821 -0.000000955 -0.000004957 0.000003015 0.000007099 -0.000002652 0.000012031 0.000000218 0.000000152 0.000034732 0.000011147 -0.000010260 -0.000014211 -0.000014177 0.000000717 0.000000596 0.000004526 0.000001680 0.000003354 0.000014408 -0.000001576 -0.000013357 -0.000000995 0.000000551 -0.000003100 0.000008921 -0.000014815 0.000004529 -0.000020813 0.000010838 0.000007035 -0.000000839 0.000003459 -0.000007749 -0.000000920 0.000009346 -0.000000413 0.000000512 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9321,-.0314,-1.197;-2.5288,-.309,-.457;-2.4784,-.0119,-1.993;2.167,1.3329,.1214;-.1035,-2.6648,-1.2523;-1.529,.0379,3.4577;-3.3985,-.8369,.9295;-4.0976,-.2136,1.1632;1.4012,1.4012,.798;1.1729,.4369,1.1076;-2.7743,-.8188,1.6856;.5834,1.7643,.3062;.1712,-1.7585,-1.0644;-.6272,-1.1954,-1.2008;3.3074,1.1485,-.9003;3.4099,1.9386,-1.4462;-1.5052,-.7993,2.9746;-1.6323,-1.4827,3.6464;.8358,-.973,1.4831;.5774,-1.3703,.6207;.0188,-.9546,2.0257;2.3642,-.8443,-2.4734;1.5845,-1.2104,-1.9993;2.9925,-1.575,-2.5294;-.6988,2.2717,-.414;-1.1738,1.4777,-.7583;-.4669,2.795,-1.1919;3.0006,.4333,-1.5134; Gaussian 16 GINC-CIBELES02 LAMSABHI Optimization basicity/ CONF31 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9321,-.0314,-1.197;-2.5288,-.309,-.457;-2.4784,-.0118,-1.993;2.167,1.3329,.1214;-.1035,-2.6648,-1.2523;-1.529,.0379,3.4577;-3.3985,-.8369,.9295;-4.0976,-.2136,1.1632;1.4012,1.4012,.798;1.1729,.4369,1.1076;-2.7743,-.8188,1.6856;.5834,1.7643,.3062;.1712,-1.7585,-1.0644;-.6272,-1.1954,-1.2008;3.3074,1.1485,-.9003;3.4099,1.9386,-1.4462;-1.5052,-.7993,2.9746;-1.6323,-1.4827,3.6464;.8358,-.973,1.4831;.5774,-1.3703,.6207;.0188,-.9546,2.0257;2.3642,-.8443,-2.4734;1.5845,-1.2104,-1.9993;2.9925,-1.575,-2.5294;-.6988,2.2717,-.414;-1.1738,1.4777,-.7583;-.4669,2.795,-1.1919;3.0006,.4333,-1.5134; Optimization basicity/ CONF31 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/CONF31/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 1 2 4 4 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 14 26 7 9 15 13 17 8 11 10 12 19 17 25 14 20 23 16 28 18 21 20 21 23 24 28 26 27 0.9904 0.9656 1.7486 1.745 1.7197 1.0242 1.5422 0.9655 0.9669 0.9653 0.9806 1.0382 1.0211 1.4975 1.809 1.5556 0.9864 1.7763 1.781 0.9658 0.9907 0.9667 1.8019 0.984 0.981 0.9832 0.9653 1.7202 0.9872 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 14 2 2 8 4 4 10 5 5 5 14 14 20 4 4 16 6 6 6 11 11 18 10 10 20 23 23 24 12 12 26 1 1 1 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 3 14 26 14 26 26 8 11 11 10 12 12 14 20 23 20 23 23 16 28 28 11 18 21 18 21 21 20 21 21 24 28 28 26 27 27 106.3074 105.3452 108.441 115.7176 115.8224 104.5935 111.2948 107.0986 105.2134 107.423 107.7241 107.3271 106.1792 117.0565 114.3587 101.044 113.2036 104.4335 110.799 105.5065 105.876 110.3712 105.1658 111.0157 113.2828 102.5453 114.5952 102.6796 107.9727 105.8795 105.2078 107.5042 110.7175 107.2057 110.591 105.69 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 9 1 13 17 13 1 15 1 9 9 7 9 1 13 17 13 1 15 2 4 10 11 12 14 20 21 23 26 28 2 4 10 11 12 14 20 21 23 26 28 7 15 19 17 25 13 19 19 22 25 22 7 15 19 17 25 13 19 19 22 25 22 9 5 1 4 5 4 4 1 4 6 6 9 5 1 4 5 4 4 1 4 6 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.3251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.207 178.0478 175.6085 178.5801 171.2192 168.9905 177.4445 175.6488 173.8283 174.9698 183.8001 181.2847 177.9358 182.6708 178.0583 174.3764 176.3098 176.6398 180.876 176.4933 180.4474 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 3 3 14 14 26 26 2 2 2 3 3 3 26 26 26 2 2 3 3 14 14 2 2 2 8 8 8 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 23 23 5 5 14 14 20 20 4 4 16 16 6 6 11 11 18 18 1 1 1 1 1 1 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 17 17 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 25 25 25 25 25 25 17 17 17 17 17 17 15 15 15 15 19 19 19 19 25 25 25 25 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 8 11 8 11 8 11 5 20 23 5 20 23 5 20 23 12 27 12 27 12 27 6 18 21 6 18 21 16 28 16 28 20 21 20 21 26 27 26 27 10 21 10 21 10 21 24 28 24 28 24 28 23 24 23 24 10 20 10 20 10 20 -65.4346 -179.4453 171.075 57.0643 61.4816 -52.5292 64.9865 -56.5965 -164.5294 -53.5927 -175.1757 76.8914 177.732 56.149 -51.7839 89.4682 -152.6496 -150.4948 -32.6125 -21.3563 96.5259 93.8909 -147.2493 -23.844 -24.4037 94.4561 -142.1385 162.2955 48.1906 47.6511 -66.4538 -60.2708 -171.5466 54.4766 -56.7991 89.0118 -25.8253 -26.1925 -141.0295 178.9272 -70.1418 -65.6948 45.2362 50.5664 161.4974 -39.1738 -156.8582 -161.6554 80.6602 90.2176 -27.4667 -12.0832 -125.7904 -129.1197 117.1731 -31.1401 -139.508 86.0098 -22.3581 -150.3746 101.2575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00029 0.00055 0.00150 0.00155 0.00174 0.00183 0.00243 0.00274 0.00284 0.00310 0.00375 0.00444 0.00487 0.00517 0.00551 0.00627 0.00675 0.00743 0.00766 0.00816 0.00891 0.00972 0.01026 0.01134 0.01199 0.01225 0.01271 0.01331 0.01400 0.01426 0.01500 0.01519 0.01555 0.01617 0.01667 0.01757 0.01795 0.01857 0.01967 0.02045 0.02105 0.02246 0.02343 0.02680 0.03006 0.03151 0.03347 0.03553 0.04014 0.04488 0.05067 0.05467 0.05873 0.06006 0.06102 0.06467 0.06743 0.06884 0.30285 0.34222 0.34880 0.40321 0.42231 0.42872 0.43626 0.44233 0.45606 0.46090 0.46531 0.52070 0.52359 0.52485 0.52489 0.52530 0.52614 0.52619 0.52676 Angle between quadratic step and forces= 77.88 degrees. 1 2 3 0.00180848 0.00000251 0.00000000 0.00000158 0.00000035 0.00000035 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 1.87150 1.82467 3.30438 3.29757 3.24983 1.93544 2.91434 1.82445 1.82714 1.82408 1.85306 1.96195 1.92952 2.82988 3.41855 2.93971 1.86410 3.35671 3.36560 1.82517 1.87211 1.82689 3.40510 1.85945 1.85377 1.85807 1.82421 3.25074 1.86551 1.82528 1.85541 1.83862 1.89265 2.01965 2.02148 1.82550 1.94246 1.86922 1.83632 1.87489 1.88014 1.87321 1.85318 2.04302 1.99594 1.76355 1.97578 1.82271 1.93381 1.84144 1.84789 1.92634 1.83549 1.93759 1.97716 1.78975 2.00006 1.79210 1.88448 1.84795 1.83622 1.87630 1.93239 1.87109 1.93018 1.84464 3.04255 3.09285 3.10752 3.06495 3.11681 2.98834 2.94944 3.09699 3.06565 3.03388 3.05380 3.20792 3.16401 3.10557 3.18821 3.10770 3.04344 3.07719 3.08295 3.15688 3.08039 3.14940 -1.14205 -3.13191 2.98582 0.99596 1.07306 -0.91681 1.13423 -0.98780 -2.87158 -0.93537 -3.05739 1.34201 3.10201 0.97998 -0.90380 1.56151 -2.66424 -2.62663 -0.56920 -0.37274 1.68469 1.63870 -2.56999 -0.41616 -0.42592 1.64857 -2.48079 2.83259 0.84109 0.83167 -1.15984 -1.05192 -2.99405 0.95080 -0.99133 1.55355 -0.45074 -0.45714 -2.46143 3.12287 -1.22421 -1.14659 0.78952 0.88255 2.81866 -0.68371 -2.73769 -2.82142 1.40779 1.57459 -0.47939 -0.21089 -2.19546 -2.25356 2.04506 -0.54350 -2.43487 1.50115 -0.39022 -2.62453 1.76728 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00047 0.00015 0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00004 0.00023 -0.00014 -0.00092 0.00034 0.00065 -0.00001 -0.00062 -0.00054 -0.00000 0.00000 -0.00001 -0.00009 0.00008 0.00001 0.00002 -0.00001 -0.00027 -0.00004 -0.00001 0.00005 -0.00087 0.00144 0.00046 -0.00152 0.00056 0.00040 -0.00059 -0.00002 0.00014 -0.00005 -0.00007 0.00001 -0.00052 0.00051 -0.00043 -0.00076 0.00099 -0.00012 0.00030 -0.00002 0.00029 0.00001 -0.00008 0.00010 -0.00016 -0.00014 0.00029 0.00044 0.00000 -0.00000 0.00023 0.00006 -0.00068 -0.00047 -0.00002 -0.00026 0.00019 0.00004 -0.00037 -0.00028 0.00025 -0.00018 -0.00023 -0.00078 0.00062 0.00001 0.00066 -0.00013 0.00022 0.00019 0.00005 -0.00027 -0.00009 0.00033 0.00011 -0.00015 -0.00008 0.00316 0.00324 0.00321 0.00328 0.00257 0.00264 -0.00296 -0.00206 -0.00284 -0.00262 -0.00173 -0.00251 -0.00145 -0.00055 -0.00133 0.00049 -0.00052 0.00075 -0.00026 0.00063 -0.00039 -0.00306 -0.00268 -0.00296 -0.00328 -0.00290 -0.00317 -0.00065 -0.00073 -0.00067 -0.00075 0.00122 0.00094 0.00125 0.00097 -0.00046 0.00025 -0.00047 0.00023 0.00051 0.00107 -0.00004 0.00051 -0.00074 -0.00018 0.00014 0.00004 0.00022 0.00012 0.00065 0.00055 -0.00005 -0.00023 -0.00001 -0.00019 0.00166 0.00119 0.00188 0.00141 0.00175 0.00127 -0.00003 -0.00001 -0.00002 0.00047 0.00015 0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00004 0.00023 -0.00014 -0.00092 0.00034 0.00065 -0.00001 -0.00062 -0.00054 -0.00000 0.00000 -0.00001 -0.00009 0.00008 0.00001 0.00002 -0.00001 -0.00027 -0.00004 -0.00001 0.00005 -0.00087 0.00144 0.00046 -0.00152 0.00056 0.00040 -0.00059 -0.00002 0.00014 -0.00005 -0.00007 0.00001 -0.00052 0.00051 -0.00043 -0.00076 0.00099 -0.00012 0.00030 -0.00002 0.00029 0.00001 -0.00007 0.00010 -0.00016 -0.00014 0.00029 0.00044 0.00000 -0.00000 0.00023 0.00006 -0.00068 -0.00047 -0.00002 -0.00026 0.00019 0.00004 -0.00037 -0.00028 0.00025 -0.00018 -0.00023 -0.00078 0.00062 0.00001 0.00066 -0.00013 0.00022 0.00019 0.00005 -0.00027 -0.00009 0.00033 0.00011 -0.00015 -0.00008 0.00316 0.00324 0.00321 0.00328 0.00257 0.00264 -0.00296 -0.00206 -0.00284 -0.00262 -0.00173 -0.00251 -0.00145 -0.00055 -0.00133 0.00049 -0.00052 0.00075 -0.00026 0.00063 -0.00039 -0.00306 -0.00268 -0.00296 -0.00328 -0.00290 -0.00317 -0.00065 -0.00073 -0.00067 -0.00075 0.00122 0.00094 0.00125 0.00097 -0.00046 0.00025 -0.00047 0.00023 0.00051 0.00107 -0.00004 0.00051 -0.00074 -0.00018 0.00014 0.00004 0.00022 0.00012 0.00065 0.00055 -0.00005 -0.00023 -0.00001 -0.00019 0.00166 0.00119 0.00188 0.00141 0.00175 0.00127 1.87147 1.82466 3.30436 3.29804 3.24997 1.93545 2.91429 1.82445 1.82713 1.82407 1.85302 1.96218 1.92938 2.82896 3.41889 2.94036 1.86409 3.35609 3.36506 1.82516 1.87211 1.82688 3.40501 1.85954 1.85378 1.85809 1.82420 3.25047 1.86546 1.82527 1.85547 1.83775 1.89409 2.02012 2.01997 1.82606 1.94286 1.86864 1.83630 1.87503 1.88009 1.87315 1.85319 2.04250 1.99644 1.76312 1.97502 1.82370 1.93368 1.84173 1.84787 1.92663 1.83550 1.93751 1.97726 1.78959 1.99993 1.79239 1.88492 1.84795 1.83622 1.87653 1.93245 1.87041 1.92971 1.84462 3.04228 3.09304 3.10756 3.06457 3.11653 2.98859 2.94926 3.09676 3.06487 3.03450 3.05380 3.20858 3.16389 3.10579 3.18839 3.10775 3.04317 3.07710 3.08328 3.15699 3.08024 3.14932 -1.13888 -3.12867 2.98903 0.99924 1.07562 -0.91416 1.13127 -0.98985 -2.87442 -0.93799 -3.05912 1.33950 3.10056 0.97943 -0.90513 1.56201 -2.66476 -2.62587 -0.56945 -0.37211 1.68431 1.63564 -2.57267 -0.41911 -0.42920 1.64568 -2.48396 2.83194 0.84036 0.83100 -1.16059 -1.05070 -2.99311 0.95205 -0.99036 1.55309 -0.45049 -0.45762 -2.46120 3.12338 -1.22314 -1.14663 0.79003 0.88181 2.81848 -0.68357 -2.73765 -2.82120 1.40791 1.57524 -0.47884 -0.21095 -2.19569 -2.25357 2.04487 -0.54184 -2.43368 1.50303 -0.38882 -2.62279 1.76855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.011964 0.001809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.083317e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 601.9179685555 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) -0.0242302211 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.990354 0.000000 0.965575 1.565297 0.000000 4.516942 5.008118 5.278189 0.000000 3.206446 3.473339 3.636857 4.798347 0.000000 4.672674 4.055181 5.532956 5.144742 5.614308 0.000000 2.705829 1.719735 3.173062 6.027997 4.354137 3.263759 0.000000 3.208255 2.257193 3.552945 6.536221 5.272089 3.453374 0.965260 0.000000 4.140496 4.465949 4.983756 1.024190 4.795874 4.185507 5.297543 5.742597 0.000000 3.895106 4.087404 4.811143 1.662422 4.101051 3.603135 4.748949 5.310778 1.038221 0.000000 3.104653 2.216010 3.777633 5.611921 4.378612 2.329194 0.980598 1.545984 4.811583 4.182314 0.000000 3.436882 3.816639 4.220853 1.651744 4.745291 4.168266 4.796931 5.153424 1.021059 1.658888 4.455263 0.000000 2.724709 3.124033 3.306548 3.866072 0.965459 5.154273 4.191362 5.056715 3.868510 3.246625 4.137788 3.802462 0.000000 1.748602 2.225974 2.335652 3.993583 1.560743 4.902642 3.513827 4.312247 3.853884 3.351659 3.617085 3.535081 0.986442 0.000000 5.378918 6.031748 6.001342 1.542201 5.128253 6.604242 7.229076 7.806835 2.565507 3.015599 6.895250 3.042269 4.279407 4.589704 0.000000 5.699139 6.426388 6.227001 2.090227 5.794177 7.214821 7.726734 8.234258 3.059465 3.712281 7.460311 3.330282 4.929866 5.116694 0.965836 0.000000 4.263097 3.614329 5.122832 5.115832 4.828144 0.966881 2.787164 3.216302 4.245760 3.490833 1.809020 4.249013 4.476941 4.285011 6.478343 7.155212 0.000000 5.065054 4.361031 5.889099 5.898146 5.266069 1.535753 3.304212 3.722156 5.062843 4.242604 2.364255 5.158412 5.051693 4.958619 7.210818 7.941262 0.966748 0.000000 3.966200 3.940164 4.898011 2.990614 3.350586 3.242420 4.272500 5.001689 2.534981 1.497507 3.619086 2.990299 2.747369 3.064794 4.036082 4.866646 2.781152 3.321319 0.000000 3.375551 3.454850 4.244363 3.175489 2.376443 3.803714 4.023393 4.846361 2.896808 1.964081 3.559801 3.150378 1.776295 2.190800 4.013797 4.821205 3.194312 3.748328 0.983980 0.000000 3.878673 3.615286 4.824337 3.670742 3.699272 2.330517 3.590708 4.270492 2.994743 2.027661 2.816998 3.266229 3.196524 3.299313 4.878479 5.650200 1.801900 2.373077 0.980975 1.568040 0.000000 4.555012 5.319204 4.937071 3.393041 3.300714 7.149374 6.692468 7.441558 4.083196 3.985519 6.610803 4.207496 2.762346 3.269766 2.708454 3.145359 6.682411 7.337007 4.243408 3.611530 5.074974 0.000000 3.794735 4.484449 4.236005 3.362358 2.349993 6.405522 5.792052 6.578773 3.831363 3.540573 5.721112 3.894456 1.781001 2.351475 3.120990 3.681602 5.869763 6.503495 3.569830 2.811454 4.326355 0.983246 0.000000 5.330105 6.031822 5.715118 4.020540 3.521949 7.674074 7.304441 8.109133 4.739464 4.537250 7.182982 4.999636 3.184378 3.874528 3.189138 3.700387 7.150177 7.716108 4.595009 3.974714 5.475157 0.965328 1.548094 0.000000 2.727347 3.163953 3.297671 3.062803 5.042357 4.546299 4.330922 4.496185 2.576143 3.030655 4.273985 1.555626 4.173943 3.555948 4.188998 4.249457 4.643602 5.608322 4.059762 3.995372 4.108025 4.830373 4.455478 5.735663 0.000000 1.744997 2.262554 2.333496 3.457768 4.306948 4.469202 3.627066 3.885982 3.009762 3.173650 3.715930 2.074375 3.517905 2.764098 4.495560 4.657928 4.385039 5.326859 3.881794 3.616566 3.884473 4.566307 4.046527 5.460281 0.987185 0.000000 3.183698 3.798285 3.544949 3.286347 5.472223 5.509010 5.127043 5.270737 3.064688 3.679357 5.163766 2.099958 4.599780 3.993692 4.128132 3.978390 5.599728 6.562537 4.801141 4.661143 4.964794 4.785612 4.572034 5.731814 0.965896 1.556667 0.000000 4.964636 5.678132 5.517946 2.043709 4.393392 6.736855 6.966360 7.613559 2.972810 3.195291 6.719464 3.305384 3.607136 3.988932 0.990677 1.561338 6.477880 7.194320 3.955127 3.698577 4.831454 1.720218 2.223373 2.250756 4.274753 4.368828 4.207637 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:-1.0892,-1.7824,-.9653;-2.0073,-1.5077,-.7156;-1.1672,-2.6581,-1.3644;2.0135,1.473,-.5419;.0641,-2.092,2.0105;-2.9957,2.2925,.2975;-3.516,-.8969,-.1604;-4.1245,-.7458,-.8943;1.0391,1.7577,-.6783;.5311,1.5607,.2054;-3.3454,-.009,.2193;.6379,1.1571,-1.4001;.3602,-1.4829,1.3224;-.1636,-1.7034,.5162;3.4573,1.006,-.2671;3.9433,.8894,-1.0936;-2.8807,1.5823,.9435;-3.4311,1.8344,1.6972;-.1771,1.207,1.4766;-.0459,.2334,1.5332;-1.1385,1.3404,1.3347;3.0794,-1.4376,.8381;2.1188,-1.4917,1.0408;3.5229,-1.5091,1.6926;-.0262,.2346,-2.4621;-.3992,-.5428,-1.9813;.6389,-.1247,-3.0634;3.3725,.1012,.1273; 0.9256841 0.4756099 0.4516290 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= 1.89D-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 -688.769663933361 -688.769663933 1 6.863591828128e+02 -2.818375120049e+03 8.413401474365e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.68D+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= 1.28D+00 1.50D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.16D-02 1.69D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.73D-05 4.58D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.37D-08 1.53D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.52D-11 6.30D-07. 5 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.12D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 473 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.001 0.058 93.709 -0.798 -0.232 94.311 91.255 -0.132 87.480 -1.052 -0.465 88.957 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4087.200S Tue Aug 1 13:32:38 2023 -19.17082 -19.15051 -19.13638 -19.13575 -19.13512 -19.13488 -19.12970 -19.12796 -19.12771 -1.07590 -1.04027 -1.03334 -1.02845 -1.02427 -1.01911 -1.01043 -1.00944 -1.00600 -0.57237 -0.56779 -0.55077 -0.55037 -0.54486 -0.54218 -0.54118 -0.53797 -0.53625 -0.53489 -0.44369 -0.43894 -0.43169 -0.42432 -0.40736 -0.40662 -0.39717 -0.39011 -0.38086 -0.34327 -0.33897 -0.33818 -0.33486 -0.33346 -0.33114 -0.32801 -0.32649 -0.00140 0.02496 0.04171 0.04516 0.06461 0.07578 0.08582 0.08900 0.10077 0.11447 0.11797 0.12160 0.13128 0.13574 0.13646 0.14397 0.15183 0.15801 0.16039 0.16683 0.17175 0.17481 0.18164 0.19017 0.19592 0.21006 0.21730 0.22208 0.22403 0.22773 0.23072 0.23937 0.24646 0.25568 0.26125 0.26832 0.27402 0.27710 0.27999 0.28432 0.29267 0.29511 0.30110 0.30829 0.31187 0.32451 0.33292 0.35399 0.37945 0.39796 0.40687 0.43146 0.44894 0.46237 0.46678 0.48334 0.49239 0.51003 0.51444 0.51838 0.53248 0.55757 0.56519 0.56912 0.57559 0.58896 0.61206 0.61856 0.62609 0.62887 0.65138 0.66094 0.66829 0.67208 0.92639 0.94030 0.94433 0.95581 0.96346 0.96805 0.97838 0.98639 0.99631 1.01278 1.01553 1.02392 1.03681 1.04107 1.04983 1.05721 1.06755 1.06933 1.07442 1.09202 1.09653 1.10762 1.12001 1.12699 1.13216 1.13964 1.16341 1.17610 1.19082 1.22512 1.24027 1.25777 1.27782 1.27939 1.28481 1.29153 1.31270 1.31535 1.32812 1.33286 1.35599 1.37015 1.37449 1.37975 1.39068 1.41007 1.42099 1.42238 1.44431 1.46312 1.47195 1.51050 1.54313 1.55276 1.58101 1.59248 1.59648 1.61460 1.61910 1.62786 1.63732 1.65179 1.65746 1.68184 1.69683 1.71960 1.73516 1.75272 1.78491 1.81488 1.83495 1.85100 1.88364 1.96736 2.00568 2.01204 2.02399 2.02792 2.03921 2.04759 2.09120 2.20317 2.24657 2.25791 2.26111 2.28370 2.29592 2.33285 2.35455 2.36464 2.39302 2.41122 2.45123 2.55862 2.56112 2.56891 2.59303 2.59995 2.61594 2.62012 2.62673 2.69942 2.71134 2.71803 2.73671 2.74053 2.76231 2.79975 2.80641 2.82743 2.85070 2.88402 3.07570 3.08291 3.09522 3.09772 3.10360 3.10713 3.11629 3.12661 3.13275 3.14056 3.14389 3.15591 3.16199 3.17310 3.18780 3.19684 3.27651 3.28220 3.28492 3.29280 3.29641 3.30758 3.31294 3.32386 3.32718 3.34003 3.51559 3.65211 3.66672 3.68450 3.69498 3.71016 3.73026 3.73386 3.74238 3.85792 3.88433 3.89252 3.89998 3.90575 3.91022 3.92109 3.92983 3.93861 3.94266 4.95066 4.98174 4.98470 4.98971 5.00301 5.03076 5.05924 5.06310 5.14835 5.36173 5.37165 5.38479 5.39332 5.41530 5.43585 5.46800 5.47535 5.59467 5.64524 5.65221 5.65481 5.66250 5.67096 5.67868 5.72312 5.74287 5.76573 49.85633 49.87253 49.87628 49.88236 49.90179 49.91747 49.92298 49.93962 49.95569 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 -0.755678 0.450232 0.341559 0.523238 0.341793 0.319032 -0.745081 0.323894 -0.698426 0.496104 0.426137 0.502490 -0.720029 0.402502 -0.745009 0.326889 -0.632212 0.332586 -0.778650 0.396201 0.422065 -0.738687 0.417928 0.321863 -0.720424 0.422830 0.324952 0.441901 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 0.036113 0.004950 0.823406 0.024265 0.023781 0.019406 0.039616 0.001104 0.027358 1.00000 -1.95142541e+00 -7.91560587e-01 -6.67078876e-01 9.90010151e+01 5.83259718e-02 9.37087328e+01 -7.97944251e-01 -2.31541911e-01 9.43113528e+01 -13.2729 -7.2025 -0.0013 -0.0010 -0.0002 13.2430 17.9038 27.8654 34.8152 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 13.1981 27.1451 34.2829 47.3846 53.6651 65.0769 72.9529 81.1180 95.8746 116.5149 180.0019 189.4823 193.2618 210.4302 219.9422 232.9417 239.5315 246.1010 252.4768 271.7119 283.4808 293.1300 297.8762 303.7421 306.8725 315.6321 329.3273 333.5252 338.9912 357.2106 397.3712 429.8550 460.8345 498.5248 517.0972 530.4707 588.3344 687.6189 703.9676 711.6778 756.0497 763.5866 791.0075 824.0172 872.6144 909.5175 970.6452 1069.7992 1346.3066 1591.6138 1597.5056 1608.8354 1613.0252 1625.1132 1627.9409 1629.3153 1638.8974 1740.0912 1753.0735 2369.7239 2612.5531 2787.9177 3261.2756 3278.0514 3336.9065 3389.3429 3412.5124 3460.0697 3477.0658 3503.0644 3770.9161 3821.0426 3821.3276 3823.9443 3827.2669 3828.1187 3829.2257 3848.9671 4.7567 4.7155 5.3037 5.8048 5.3661 5.7263 4.8126 6.5124 5.7160 6.1821 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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 -688.7696639 1.096E-9 7.996E-6 0.2317281 0.2545199 -688.515144 -688.5141998 -688.590526 -2.545469,-4.1333476,6.6788165,0.1232659,-12.2864533,-3.8412384 C01 [X(H19O9)] -2.2058224 -0.0187839 0.1166977 -0.9793845 0.0027878 0.2056816 0.0123452 -1.1674567 0.0355559 0.1664176 0.0230699 -1.0208537 0.5430468 0.0852377 -0.3432061 0.0927773 0.4580522 -0.1700132 -0.3741873 -0.1807176 0.91933 0.3089273 -0.0161408 -0.0559494 -0.0256475 0.4113904 -0.0074772 0.0031239 0.0084685 0.3852762 1.1168342 -0.0289121 -0.6200059 -0.0325129 0.3646347 0.0596198 -0.6270404 0.065687 0.916003 0.3267444 -0.0709241 -0.0316271 -0.0138788 0.3689814 -0.0095397 -0.0257956 -0.0279546 0.4073976 0.4283274 0.0025781 0.0154821 -0.0003366 0.3989003 0.0002245 0.0158145 -0.0412279 0.3162973 -0.9995244 -0.0949715 -0.0204364 -0.1158436 -0.7691928 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0.000010832 0.000007023 -0.000000842 0.000003463 -0.000007743 -0.000000929 0.000009347 -0.000000409 0.000000514 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9321,-.0314,-1.197;-2.5288,-.309,-.457;-2.4784,-.0119,-1.993;2.167,1.3329,.1214;-.1035,-2.6648,-1.2523;-1.529,.0379,3.4577;-3.3985,-.8369,.9295;-4.0976,-.2136,1.1632;1.4012,1.4012,.798;1.1729,.4369,1.1076;-2.7743,-.8188,1.6856;.5834,1.7643,.3062;.1712,-1.7585,-1.0644;-.6272,-1.1954,-1.2008;3.3074,1.1485,-.9003;3.4099,1.9386,-1.4462;-1.5052,-.7993,2.9746;-1.6323,-1.4827,3.6464;.8358,-.973,1.4831;.5774,-1.3703,.6207;.0188,-.9546,2.0257;2.3642,-.8443,-2.4734;1.5845,-1.2104,-1.9993;2.9925,-1.575,-2.5294;-.6988,2.2717,-.414;-1.1738,1.4777,-.7583;-.4669,2.795,-1.1919;3.0006,.4333,-1.5134; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9321,-.0314,-1.197;-2.5288,-.309,-.457;-2.4784,-.0118,-1.993;2.167,1.3329,.1214;-.1035,-2.6648,-1.2523;-1.529,.0379,3.4577;-3.3985,-.8369,.9295;-4.0976,-.2136,1.1632;1.4012,1.4012,.798;1.1729,.4369,1.1076;-2.7743,-.8188,1.6856;.5834,1.7643,.3062;.1712,-1.7585,-1.0644;-.6272,-1.1954,-1.2008;3.3074,1.1485,-.9003;3.4099,1.9386,-1.4462;-1.5052,-.7993,2.9746;-1.6323,-1.4827,3.6464;.8358,-.973,1.4831;.5774,-1.3703,.6207;.0188,-.9546,2.0257;2.3642,-.8443,-2.4734;1.5845,-1.2104,-1.9993;2.9925,-1.575,-2.5294;-.6988,2.2717,-.414;-1.1738,1.4777,-.7583;-.4669,2.795,-1.1919;3.0006,.4333,-1.5134; 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/ CONF31 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 45 601.9179685555 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) -0.0242302211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990354 0.000000 0.965575 1.565297 0.000000 4.516942 5.008118 5.278189 0.000000 3.206446 3.473339 3.636857 4.798347 0.000000 4.672674 4.055181 5.532956 5.144742 5.614308 0.000000 2.705829 1.719735 3.173062 6.027997 4.354137 3.263759 0.000000 3.208255 2.257193 3.552945 6.536221 5.272089 3.453374 0.965260 0.000000 4.140496 4.465949 4.983756 1.024190 4.795874 4.185507 5.297543 5.742597 0.000000 3.895106 4.087404 4.811143 1.662422 4.101051 3.603135 4.748949 5.310778 1.038221 0.000000 3.104653 2.216010 3.777633 5.611921 4.378612 2.329194 0.980598 1.545984 4.811583 4.182314 0.000000 3.436882 3.816639 4.220853 1.651744 4.745291 4.168266 4.796931 5.153424 1.021059 1.658888 4.455263 0.000000 2.724709 3.124033 3.306548 3.866072 0.965459 5.154273 4.191362 5.056715 3.868510 3.246625 4.137788 3.802462 0.000000 1.748602 2.225974 2.335652 3.993583 1.560743 4.902642 3.513827 4.312247 3.853884 3.351659 3.617085 3.535081 0.986442 0.000000 5.378918 6.031748 6.001342 1.542201 5.128253 6.604242 7.229076 7.806835 2.565507 3.015599 6.895250 3.042269 4.279407 4.589704 0.000000 5.699139 6.426388 6.227001 2.090227 5.794177 7.214821 7.726734 8.234258 3.059465 3.712281 7.460311 3.330282 4.929866 5.116694 0.965836 0.000000 4.263097 3.614329 5.122832 5.115832 4.828144 0.966881 2.787164 3.216302 4.245760 3.490833 1.809020 4.249013 4.476941 4.285011 6.478343 7.155212 0.000000 5.065054 4.361031 5.889099 5.898146 5.266069 1.535753 3.304212 3.722156 5.062843 4.242604 2.364255 5.158412 5.051693 4.958619 7.210818 7.941262 0.966748 0.000000 3.966200 3.940164 4.898011 2.990614 3.350586 3.242420 4.272500 5.001689 2.534981 1.497507 3.619086 2.990299 2.747369 3.064794 4.036082 4.866646 2.781152 3.321319 0.000000 3.375551 3.454850 4.244363 3.175489 2.376443 3.803714 4.023393 4.846361 2.896808 1.964081 3.559801 3.150378 1.776295 2.190800 4.013797 4.821205 3.194312 3.748328 0.983980 0.000000 3.878673 3.615286 4.824337 3.670742 3.699272 2.330517 3.590708 4.270492 2.994743 2.027661 2.816998 3.266229 3.196524 3.299313 4.878479 5.650200 1.801900 2.373077 0.980975 1.568040 0.000000 4.555012 5.319204 4.937071 3.393041 3.300714 7.149374 6.692468 7.441558 4.083196 3.985519 6.610803 4.207496 2.762346 3.269766 2.708454 3.145359 6.682411 7.337007 4.243408 3.611530 5.074974 0.000000 3.794735 4.484449 4.236005 3.362358 2.349993 6.405522 5.792052 6.578773 3.831363 3.540573 5.721112 3.894456 1.781001 2.351475 3.120990 3.681602 5.869763 6.503495 3.569830 2.811454 4.326355 0.983246 0.000000 5.330105 6.031822 5.715118 4.020540 3.521949 7.674074 7.304441 8.109133 4.739464 4.537250 7.182982 4.999636 3.184378 3.874528 3.189138 3.700387 7.150177 7.716108 4.595009 3.974714 5.475157 0.965328 1.548094 0.000000 2.727347 3.163953 3.297671 3.062803 5.042357 4.546299 4.330922 4.496185 2.576143 3.030655 4.273985 1.555626 4.173943 3.555948 4.188998 4.249457 4.643602 5.608322 4.059762 3.995372 4.108025 4.830373 4.455478 5.735663 0.000000 1.744997 2.262554 2.333496 3.457768 4.306948 4.469202 3.627066 3.885982 3.009762 3.173650 3.715930 2.074375 3.517905 2.764098 4.495560 4.657928 4.385039 5.326859 3.881794 3.616566 3.884473 4.566307 4.046527 5.460281 0.987185 0.000000 3.183698 3.798285 3.544949 3.286347 5.472223 5.509010 5.127043 5.270737 3.064688 3.679357 5.163766 2.099958 4.599780 3.993692 4.128132 3.978390 5.599728 6.562537 4.801141 4.661143 4.964794 4.785612 4.572034 5.731814 0.965896 1.556667 0.000000 4.964636 5.678132 5.517946 2.043709 4.393392 6.736855 6.966360 7.613559 2.972810 3.195291 6.719464 3.305384 3.607136 3.988932 0.990677 1.561338 6.477880 7.194320 3.955127 3.698577 4.831454 1.720218 2.223373 2.250756 4.274753 4.368828 4.207637 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:-1.0892,-1.7824,-.9653;-2.0073,-1.5077,-.7156;-1.1672,-2.6581,-1.3644;2.0135,1.473,-.5419;.0641,-2.092,2.0105;-2.9957,2.2925,.2975;-3.516,-.8969,-.1604;-4.1245,-.7458,-.8943;1.0391,1.7577,-.6783;.5311,1.5607,.2054;-3.3454,-.009,.2193;.6379,1.1571,-1.4001;.3602,-1.4829,1.3224;-.1636,-1.7034,.5162;3.4573,1.006,-.2671;3.9433,.8894,-1.0936;-2.8807,1.5823,.9435;-3.4311,1.8344,1.6972;-.1771,1.207,1.4766;-.0459,.2334,1.5332;-1.1385,1.3404,1.3347;3.0794,-1.4376,.8381;2.1188,-1.4917,1.0408;3.5229,-1.5091,1.6926;-.0262,.2346,-2.4621;-.3992,-.5428,-1.9813;.6389,-.1247,-3.0634;3.3725,.1012,.1273; 0.9256841 0.4756099 0.4516290 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= 1.89D-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 -688.769663933344 -688.769663933 1 6.863591896772e+02 -2.818375121752e+03 8.413401422757e+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. PT82S Tue Aug 1 13:32:49 2023 -19.17082 -19.15051 -19.13638 -19.13575 -19.13512 -19.13488 -19.12970 -19.12796 -19.12771 -1.07590 -1.04027 -1.03334 -1.02845 -1.02427 -1.01911 -1.01043 -1.00944 -1.00600 -0.57237 -0.56779 -0.55077 -0.55037 -0.54486 -0.54218 -0.54118 -0.53797 -0.53625 -0.53489 -0.44369 -0.43894 -0.43169 -0.42432 -0.40736 -0.40662 -0.39717 -0.39011 -0.38086 -0.34327 -0.33897 -0.33818 -0.33486 -0.33346 -0.33114 -0.32801 -0.32649 -0.00140 0.02496 0.04171 0.04516 0.06461 0.07578 0.08582 0.08900 0.10077 0.11447 0.11797 0.12160 0.13128 0.13574 0.13646 0.14397 0.15183 0.15801 0.16039 0.16683 0.17175 0.17481 0.18164 0.19017 0.19592 0.21006 0.21730 0.22208 0.22403 0.22773 0.23072 0.23937 0.24646 0.25568 0.26125 0.26832 0.27402 0.27710 0.27999 0.28432 0.29267 0.29511 0.30110 0.30829 0.31187 0.32451 0.33292 0.35399 0.37945 0.39796 0.40687 0.43146 0.44894 0.46237 0.46678 0.48334 0.49239 0.51003 0.51444 0.51838 0.53248 0.55757 0.56519 0.56912 0.57559 0.58896 0.61206 0.61856 0.62609 0.62887 0.65138 0.66094 0.66829 0.67208 0.92639 0.94030 0.94433 0.95581 0.96346 0.96805 0.97838 0.98639 0.99631 1.01278 1.01553 1.02392 1.03681 1.04107 1.04983 1.05721 1.06755 1.06933 1.07442 1.09202 1.09653 1.10762 1.12001 1.12699 1.13216 1.13964 1.16341 1.17610 1.19082 1.22512 1.24027 1.25777 1.27782 1.27939 1.28481 1.29153 1.31270 1.31535 1.32812 1.33286 1.35599 1.37015 1.37449 1.37975 1.39068 1.41007 1.42099 1.42238 1.44431 1.46312 1.47195 1.51050 1.54313 1.55276 1.58101 1.59248 1.59648 1.61460 1.61910 1.62786 1.63732 1.65179 1.65746 1.68184 1.69683 1.71960 1.73516 1.75272 1.78491 1.81488 1.83495 1.85100 1.88364 1.96736 2.00568 2.01204 2.02399 2.02792 2.03921 2.04759 2.09120 2.20317 2.24657 2.25791 2.26111 2.28370 2.29592 2.33285 2.35455 2.36464 2.39302 2.41122 2.45123 2.55862 2.56112 2.56891 2.59303 2.59995 2.61594 2.62012 2.62673 2.69942 2.71134 2.71803 2.73671 2.74053 2.76231 2.79975 2.80641 2.82743 2.85070 2.88402 3.07570 3.08291 3.09522 3.09772 3.10360 3.10713 3.11629 3.12661 3.13275 3.14056 3.14389 3.15591 3.16199 3.17310 3.18780 3.19684 3.27651 3.28220 3.28492 3.29280 3.29641 3.30758 3.31294 3.32386 3.32718 3.34003 3.51559 3.65211 3.66672 3.68450 3.69498 3.71016 3.73026 3.73386 3.74238 3.85792 3.88433 3.89252 3.89998 3.90575 3.91022 3.92109 3.92983 3.93861 3.94266 4.95066 4.98174 4.98470 4.98971 5.00301 5.03076 5.05924 5.06310 5.14835 5.36173 5.37165 5.38479 5.39332 5.41530 5.43585 5.46800 5.47535 5.59467 5.64524 5.65221 5.65481 5.66250 5.67096 5.67868 5.72312 5.74287 5.76573 49.85633 49.87253 49.87628 49.88236 49.90179 49.91747 49.92298 49.93962 49.95569 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 -0.755678 0.450232 0.341559 0.523238 0.341793 0.319032 -0.745081 0.323894 -0.698426 0.496104 0.426137 0.502490 -0.720030 0.402502 -0.745009 0.326889 -0.632212 0.332586 -0.778650 0.396201 0.422065 -0.738687 0.417928 0.321863 -0.720424 0.422830 0.324952 0.441901 1.00000 -4.9600 -2.0119 -1.6955 5.6147 -22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184 14.1260 -9.3202 -4.8058 -13.5062 -4.8919 0.6184 -66.2770 -20.8976 -4.4422 -53.0942 47.8282 -12.3722 15.0760 -31.6884 3.9511 -40.9328 -1312.1442 -607.5395 -493.1864 -209.5225 -2.4307 -58.7775 24.3849 -55.6767 -6.1148 -369.6681 -231.4149 -161.1516 20.5159 0.1429 -32.0892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF31 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7696639 RMSD=1.523e-09 Dipole=-2.2058228,-0.018784,0.1166975 Quadrupole=-2.5454692,-4.1333473,6.6788165,0.1232662,-12.2864548,-3.8412386 PG=C01 [X(H19O9)] 0 -1.9320988734 -0.0314269119 -1.1970287116 0 -2.5287795379 -0.3090174618 -0.4569503267 0 -2.4784083961 -0.0118503299 -1.9929545949 0 2.1670352444 1.3329411519 0.1214415927 0 -0.1035023698 -2.6647662793 -1.2522875869 0 -1.5289837569 0.0378988059 3.4577081457 0 -3.3985201428 -0.8369257771 0.9295386384 0 -4.0975575318 -0.2136328547 1.163159897 0 1.4011954036 1.401242938 0.7980435401 0 1.1729349767 0.4368896194 1.1075968267 0 -2.77433619 -0.8187791155 1.6856057138 0 0.583368018 1.7643432616 0.3062317226 0 0.1711641567 -1.758483091 -1.0643531641 0 -0.6272121207 -1.1954141455 -1.2007946052 0 3.3074205483 1.1484549683 -0.9002584992 0 3.4099237585 1.9385716137 -1.4461963671 0 -1.5051737722 -0.7992746963 2.9745586461 0 -1.6323043927 -1.482713656 3.6463854876 0 0.8357843904 -0.9730305705 1.4830731636 0 0.5773890534 -1.370291447 0.6207321176 0 0.0187551928 -0.9546479502 2.0256936032 0 2.3641939722 -0.8443271703 -2.4734295582 0 1.5844907723 -1.2104101937 -1.9992792736 0 2.9925416519 -1.5750132534 -2.5294228384 0 -0.6987820041 2.2716535113 -0.4139766374 0 -1.1738163626 1.4777187836 -0.7582777908 0 -0.4668516823 2.7950469783 -1.1919375797 0 3.0006009646 0.4333413753 -1.5133779094 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9321,-.0314,-1.197;-2.5288,-.309,-.457;-2.4784,-.0118,-1.993;2.167,1.3329,.1214;-.1035,-2.6648,-1.2523;-1.529,.0379,3.4577;-3.3985,-.8369,.9295;-4.0976,-.2136,1.1632;1.4012,1.4012,.798;1.1729,.4369,1.1076;-2.7743,-.8188,1.6856;.5834,1.7643,.3062;.1712,-1.7585,-1.0644;-.6272,-1.1954,-1.2008;3.3074,1.1485,-.9003;3.4099,1.9386,-1.4462;-1.5052,-.7993,2.9746;-1.6323,-1.4827,3.6464;.8358,-.973,1.4831;.5774,-1.3703,.6207;.0188,-.9546,2.0257;2.3642,-.8443,-2.4734;1.5845,-1.2104,-1.9993;2.9925,-1.575,-2.5294;-.6988,2.2717,-.414;-1.1738,1.4777,-.7583;-.4669,2.795,-1.1919;3.0006,.4333,-1.5134; 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/ CONF31 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 45 601.9179685555 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) -0.0242302211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990354 0.000000 0.965575 1.565297 0.000000 4.516942 5.008118 5.278189 0.000000 3.206446 3.473339 3.636857 4.798347 0.000000 4.672674 4.055181 5.532956 5.144742 5.614308 0.000000 2.705829 1.719735 3.173062 6.027997 4.354137 3.263759 0.000000 3.208255 2.257193 3.552945 6.536221 5.272089 3.453374 0.965260 0.000000 4.140496 4.465949 4.983756 1.024190 4.795874 4.185507 5.297543 5.742597 0.000000 3.895106 4.087404 4.811143 1.662422 4.101051 3.603135 4.748949 5.310778 1.038221 0.000000 3.104653 2.216010 3.777633 5.611921 4.378612 2.329194 0.980598 1.545984 4.811583 4.182314 0.000000 3.436882 3.816639 4.220853 1.651744 4.745291 4.168266 4.796931 5.153424 1.021059 1.658888 4.455263 0.000000 2.724709 3.124033 3.306548 3.866072 0.965459 5.154273 4.191362 5.056715 3.868510 3.246625 4.137788 3.802462 0.000000 1.748602 2.225974 2.335652 3.993583 1.560743 4.902642 3.513827 4.312247 3.853884 3.351659 3.617085 3.535081 0.986442 0.000000 5.378918 6.031748 6.001342 1.542201 5.128253 6.604242 7.229076 7.806835 2.565507 3.015599 6.895250 3.042269 4.279407 4.589704 0.000000 5.699139 6.426388 6.227001 2.090227 5.794177 7.214821 7.726734 8.234258 3.059465 3.712281 7.460311 3.330282 4.929866 5.116694 0.965836 0.000000 4.263097 3.614329 5.122832 5.115832 4.828144 0.966881 2.787164 3.216302 4.245760 3.490833 1.809020 4.249013 4.476941 4.285011 6.478343 7.155212 0.000000 5.065054 4.361031 5.889099 5.898146 5.266069 1.535753 3.304212 3.722156 5.062843 4.242604 2.364255 5.158412 5.051693 4.958619 7.210818 7.941262 0.966748 0.000000 3.966200 3.940164 4.898011 2.990614 3.350586 3.242420 4.272500 5.001689 2.534981 1.497507 3.619086 2.990299 2.747369 3.064794 4.036082 4.866646 2.781152 3.321319 0.000000 3.375551 3.454850 4.244363 3.175489 2.376443 3.803714 4.023393 4.846361 2.896808 1.964081 3.559801 3.150378 1.776295 2.190800 4.013797 4.821205 3.194312 3.748328 0.983980 0.000000 3.878673 3.615286 4.824337 3.670742 3.699272 2.330517 3.590708 4.270492 2.994743 2.027661 2.816998 3.266229 3.196524 3.299313 4.878479 5.650200 1.801900 2.373077 0.980975 1.568040 0.000000 4.555012 5.319204 4.937071 3.393041 3.300714 7.149374 6.692468 7.441558 4.083196 3.985519 6.610803 4.207496 2.762346 3.269766 2.708454 3.145359 6.682411 7.337007 4.243408 3.611530 5.074974 0.000000 3.794735 4.484449 4.236005 3.362358 2.349993 6.405522 5.792052 6.578773 3.831363 3.540573 5.721112 3.894456 1.781001 2.351475 3.120990 3.681602 5.869763 6.503495 3.569830 2.811454 4.326355 0.983246 0.000000 5.330105 6.031822 5.715118 4.020540 3.521949 7.674074 7.304441 8.109133 4.739464 4.537250 7.182982 4.999636 3.184378 3.874528 3.189138 3.700387 7.150177 7.716108 4.595009 3.974714 5.475157 0.965328 1.548094 0.000000 2.727347 3.163953 3.297671 3.062803 5.042357 4.546299 4.330922 4.496185 2.576143 3.030655 4.273985 1.555626 4.173943 3.555948 4.188998 4.249457 4.643602 5.608322 4.059762 3.995372 4.108025 4.830373 4.455478 5.735663 0.000000 1.744997 2.262554 2.333496 3.457768 4.306948 4.469202 3.627066 3.885982 3.009762 3.173650 3.715930 2.074375 3.517905 2.764098 4.495560 4.657928 4.385039 5.326859 3.881794 3.616566 3.884473 4.566307 4.046527 5.460281 0.987185 0.000000 3.183698 3.798285 3.544949 3.286347 5.472223 5.509010 5.127043 5.270737 3.064688 3.679357 5.163766 2.099958 4.599780 3.993692 4.128132 3.978390 5.599728 6.562537 4.801141 4.661143 4.964794 4.785612 4.572034 5.731814 0.965896 1.556667 0.000000 4.964636 5.678132 5.517946 2.043709 4.393392 6.736855 6.966360 7.613559 2.972810 3.195291 6.719464 3.305384 3.607136 3.988932 0.990677 1.561338 6.477880 7.194320 3.955127 3.698577 4.831454 1.720218 2.223373 2.250756 4.274753 4.368828 4.207637 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:-1.0892,-1.7824,-.9653;-2.0073,-1.5077,-.7156;-1.1672,-2.6581,-1.3644;2.0135,1.473,-.5419;.0641,-2.092,2.0105;-2.9957,2.2925,.2975;-3.516,-.8969,-.1604;-4.1245,-.7458,-.8943;1.0391,1.7577,-.6783;.5311,1.5607,.2054;-3.3454,-.009,.2193;.6379,1.1571,-1.4001;.3602,-1.4829,1.3224;-.1636,-1.7034,.5162;3.4573,1.006,-.2671;3.9433,.8894,-1.0936;-2.8807,1.5823,.9435;-3.4311,1.8344,1.6972;-.1771,1.207,1.4766;-.0459,.2334,1.5332;-1.1385,1.3404,1.3347;3.0794,-1.4376,.8381;2.1188,-1.4917,1.0408;3.5229,-1.5091,1.6926;-.0262,.2346,-2.4621;-.3992,-.5428,-1.9813;.6389,-.1247,-3.0634;3.3725,.1012,.1273; 0.9256841 0.4756099 0.4516290 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= 1.89D-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 -688.769663933345 -688.769663933 1 6.863591896772e+02 -2.818375121752e+03 8.413401422757e+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. PT1425.600S Tue Aug 1 13:36:12 2023 -19.17082 -19.15051 -19.13638 -19.13575 -19.13512 -19.13488 -19.12970 -19.12796 -19.12771 -1.07590 -1.04027 -1.03334 -1.02845 -1.02427 -1.01911 -1.01043 -1.00944 -1.00600 -0.57237 -0.56779 -0.55077 -0.55037 -0.54486 -0.54218 -0.54118 -0.53797 -0.53625 -0.53489 -0.44369 -0.43894 -0.43169 -0.42432 -0.40736 -0.40662 -0.39717 -0.39011 -0.38086 -0.34327 -0.33897 -0.33818 -0.33486 -0.33346 -0.33114 -0.32801 -0.32649 -0.00140 0.02496 0.04171 0.04516 0.06461 0.07578 0.08582 0.08900 0.10077 0.11447 0.11797 0.12160 0.13128 0.13574 0.13646 0.14397 0.15183 0.15801 0.16039 0.16683 0.17175 0.17481 0.18164 0.19017 0.19592 0.21006 0.21730 0.22208 0.22403 0.22773 0.23072 0.23937 0.24646 0.25568 0.26125 0.26832 0.27402 0.27710 0.27999 0.28432 0.29267 0.29511 0.30110 0.30829 0.31187 0.32451 0.33292 0.35399 0.37945 0.39796 0.40687 0.43146 0.44894 0.46237 0.46678 0.48334 0.49239 0.51003 0.51444 0.51838 0.53248 0.55757 0.56519 0.56912 0.57559 0.58896 0.61206 0.61856 0.62609 0.62887 0.65138 0.66094 0.66829 0.67208 0.92639 0.94030 0.94433 0.95581 0.96346 0.96805 0.97838 0.98639 0.99631 1.01278 1.01553 1.02392 1.03681 1.04107 1.04983 1.05721 1.06755 1.06933 1.07442 1.09202 1.09653 1.10762 1.12001 1.12699 1.13216 1.13964 1.16341 1.17610 1.19082 1.22512 1.24027 1.25777 1.27782 1.27939 1.28481 1.29153 1.31270 1.31535 1.32812 1.33286 1.35599 1.37015 1.37449 1.37975 1.39068 1.41007 1.42099 1.42238 1.44431 1.46312 1.47195 1.51050 1.54313 1.55276 1.58101 1.59248 1.59648 1.61460 1.61910 1.62786 1.63732 1.65179 1.65746 1.68184 1.69683 1.71960 1.73516 1.75272 1.78491 1.81488 1.83495 1.85100 1.88364 1.96736 2.00568 2.01204 2.02399 2.02792 2.03921 2.04759 2.09120 2.20317 2.24657 2.25791 2.26111 2.28370 2.29592 2.33285 2.35455 2.36464 2.39302 2.41122 2.45123 2.55862 2.56112 2.56891 2.59303 2.59995 2.61594 2.62012 2.62673 2.69942 2.71134 2.71803 2.73671 2.74053 2.76231 2.79975 2.80641 2.82743 2.85070 2.88402 3.07570 3.08291 3.09522 3.09772 3.10360 3.10713 3.11629 3.12661 3.13275 3.14056 3.14389 3.15591 3.16199 3.17310 3.18780 3.19684 3.27651 3.28220 3.28492 3.29280 3.29641 3.30758 3.31294 3.32386 3.32718 3.34003 3.51559 3.65211 3.66672 3.68450 3.69498 3.71016 3.73026 3.73386 3.74238 3.85792 3.88433 3.89252 3.89998 3.90575 3.91022 3.92109 3.92983 3.93861 3.94266 4.95066 4.98174 4.98470 4.98971 5.00301 5.03076 5.05924 5.06310 5.14835 5.36173 5.37165 5.38479 5.39332 5.41530 5.43585 5.46800 5.47535 5.59467 5.64524 5.65221 5.65481 5.66250 5.67096 5.67868 5.72312 5.74287 5.76573 49.85633 49.87253 49.87628 49.88236 49.90179 49.91747 49.92298 49.93962 49.95569 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 -0.755678 0.450232 0.341559 0.523238 0.341793 0.319032 -0.745081 0.323894 -0.698426 0.496104 0.426137 0.502490 -0.720030 0.402502 -0.745009 0.326889 -0.632212 0.332586 -0.778650 0.396201 0.422065 -0.738687 0.417928 0.321863 -0.720424 0.422830 0.324952 0.441901 1.00000 -4.9600 -2.0119 -1.6955 5.6147 -22.2912 -45.7374 -41.2230 -13.5062 -4.8919 0.6184 14.1260 -9.3202 -4.8058 -13.5062 -4.8919 0.6184 -66.2770 -20.8976 -4.4422 -53.0942 47.8282 -12.3722 15.0760 -31.6884 3.9511 -40.9328 -1312.1442 -607.5395 -493.1864 -209.5225 -2.4307 -58.7775 24.3849 -55.6767 -6.1148 -369.6681 -231.4149 -161.1516 20.5159 0.1429 -32.0892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF31 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7696639 RMSD=1.522e-09 Dipole=-2.2058228,-0.018784,0.1166975 Quadrupole=-2.5454692,-4.1333473,6.6788165,0.1232662,-12.2864548,-3.8412386 PG=C01 [X(H19O9)] 0 -1.9320988734 -0.0314269119 -1.1970287116 0 -2.5287795379 -0.3090174618 -0.4569503267 0 -2.4784083961 -0.0118503299 -1.9929545949 0 2.1670352444 1.3329411519 0.1214415927 0 -0.1035023698 -2.6647662793 -1.2522875869 0 -1.5289837569 0.0378988059 3.4577081457 0 -3.3985201428 -0.8369257771 0.9295386384 0 -4.0975575318 -0.2136328547 1.163159897 0 1.4011954036 1.401242938 0.7980435401 0 1.1729349767 0.4368896194 1.1075968267 0 -2.77433619 -0.8187791155 1.6856057138 0 0.583368018 1.7643432616 0.3062317226 0 0.1711641567 -1.758483091 -1.0643531641 0 -0.6272121207 -1.1954141455 -1.2007946052 0 3.3074205483 1.1484549683 -0.9002584992 0 3.4099237585 1.9385716137 -1.4461963671 0 -1.5051737722 -0.7992746963 2.9745586461 0 -1.6323043927 -1.482713656 3.6463854876 0 0.8357843904 -0.9730305705 1.4830731636 0 0.5773890534 -1.370291447 0.6207321176 0 0.0187551928 -0.9546479502 2.0256936032 0 2.3641939722 -0.8443271703 -2.4734295582 0 1.5844907723 -1.2104101937 -1.9992792736 0 2.9925416519 -1.5750132534 -2.5294228384 0 -0.6987820041 2.2716535113 -0.4139766374 0 -1.1738163626 1.4777187836 -0.7582777908 0 -0.4668516823 2.7950469783 -1.1919375797 0 3.0006009646 0.4333413753 -1.5133779094 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9321,-.0314,-1.197;-2.5288,-.309,-.457;-2.4784,-.0118,-1.993;2.167,1.3329,.1214;-.1035,-2.6648,-1.2523;-1.529,.0379,3.4577;-3.3985,-.8369,.9295;-4.0976,-.2136,1.1632;1.4012,1.4012,.798;1.1729,.4369,1.1076;-2.7743,-.8188,1.6856;.5834,1.7643,.3062;.1712,-1.7585,-1.0644;-.6272,-1.1954,-1.2008;3.3074,1.1485,-.9003;3.4099,1.9386,-1.4462;-1.5052,-.7993,2.9746;-1.6323,-1.4827,3.6464;.8358,-.973,1.4831;.5774,-1.3703,.6207;.0188,-.9546,2.0257;2.3642,-.8443,-2.4734;1.5845,-1.2104,-1.9993;2.9925,-1.575,-2.5294;-.6988,2.2717,-.414;-1.1738,1.4777,-.7583;-.4669,2.795,-1.1919;3.0006,.4333,-1.5134; 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/ CONF31 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 45 601.9179685555 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) -0.0242302211 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.990354 0.000000 0.965575 1.565297 0.000000 4.516942 5.008118 5.278189 0.000000 3.206446 3.473339 3.636857 4.798347 0.000000 4.672674 4.055181 5.532956 5.144742 5.614308 0.000000 2.705829 1.719735 3.173062 6.027997 4.354137 3.263759 0.000000 3.208255 2.257193 3.552945 6.536221 5.272089 3.453374 0.965260 0.000000 4.140496 4.465949 4.983756 1.024190 4.795874 4.185507 5.297543 5.742597 0.000000 3.895106 4.087404 4.811143 1.662422 4.101051 3.603135 4.748949 5.310778 1.038221 0.000000 3.104653 2.216010 3.777633 5.611921 4.378612 2.329194 0.980598 1.545984 4.811583 4.182314 0.000000 3.436882 3.816639 4.220853 1.651744 4.745291 4.168266 4.796931 5.153424 1.021059 1.658888 4.455263 0.000000 2.724709 3.124033 3.306548 3.866072 0.965459 5.154273 4.191362 5.056715 3.868510 3.246625 4.137788 3.802462 0.000000 1.748602 2.225974 2.335652 3.993583 1.560743 4.902642 3.513827 4.312247 3.853884 3.351659 3.617085 3.535081 0.986442 0.000000 5.378918 6.031748 6.001342 1.542201 5.128253 6.604242 7.229076 7.806835 2.565507 3.015599 6.895250 3.042269 4.279407 4.589704 0.000000 5.699139 6.426388 6.227001 2.090227 5.794177 7.214821 7.726734 8.234258 3.059465 3.712281 7.460311 3.330282 4.929866 5.116694 0.965836 0.000000 4.263097 3.614329 5.122832 5.115832 4.828144 0.966881 2.787164 3.216302 4.245760 3.490833 1.809020 4.249013 4.476941 4.285011 6.478343 7.155212 0.000000 5.065054 4.361031 5.889099 5.898146 5.266069 1.535753 3.304212 3.722156 5.062843 4.242604 2.364255 5.158412 5.051693 4.958619 7.210818 7.941262 0.966748 0.000000 3.966200 3.940164 4.898011 2.990614 3.350586 3.242420 4.272500 5.001689 2.534981 1.497507 3.619086 2.990299 2.747369 3.064794 4.036082 4.866646 2.781152 3.321319 0.000000 3.375551 3.454850 4.244363 3.175489 2.376443 3.803714 4.023393 4.846361 2.896808 1.964081 3.559801 3.150378 1.776295 2.190800 4.013797 4.821205 3.194312 3.748328 0.983980 0.000000 3.878673 3.615286 4.824337 3.670742 3.699272 2.330517 3.590708 4.270492 2.994743 2.027661 2.816998 3.266229 3.196524 3.299313 4.878479 5.650200 1.801900 2.373077 0.980975 1.568040 0.000000 4.555012 5.319204 4.937071 3.393041 3.300714 7.149374 6.692468 7.441558 4.083196 3.985519 6.610803 4.207496 2.762346 3.269766 2.708454 3.145359 6.682411 7.337007 4.243408 3.611530 5.074974 0.000000 3.794735 4.484449 4.236005 3.362358 2.349993 6.405522 5.792052 6.578773 3.831363 3.540573 5.721112 3.894456 1.781001 2.351475 3.120990 3.681602 5.869763 6.503495 3.569830 2.811454 4.326355 0.983246 0.000000 5.330105 6.031822 5.715118 4.020540 3.521949 7.674074 7.304441 8.109133 4.739464 4.537250 7.182982 4.999636 3.184378 3.874528 3.189138 3.700387 7.150177 7.716108 4.595009 3.974714 5.475157 0.965328 1.548094 0.000000 2.727347 3.163953 3.297671 3.062803 5.042357 4.546299 4.330922 4.496185 2.576143 3.030655 4.273985 1.555626 4.173943 3.555948 4.188998 4.249457 4.643602 5.608322 4.059762 3.995372 4.108025 4.830373 4.455478 5.735663 0.000000 1.744997 2.262554 2.333496 3.457768 4.306948 4.469202 3.627066 3.885982 3.009762 3.173650 3.715930 2.074375 3.517905 2.764098 4.495560 4.657928 4.385039 5.326859 3.881794 3.616566 3.884473 4.566307 4.046527 5.460281 0.987185 0.000000 3.183698 3.798285 3.544949 3.286347 5.472223 5.509010 5.127043 5.270737 3.064688 3.679357 5.163766 2.099958 4.599780 3.993692 4.128132 3.978390 5.599728 6.562537 4.801141 4.661143 4.964794 4.785612 4.572034 5.731814 0.965896 1.556667 0.000000 4.964636 5.678132 5.517946 2.043709 4.393392 6.736855 6.966360 7.613559 2.972810 3.195291 6.719464 3.305384 3.607136 3.988932 0.990677 1.561338 6.477880 7.194320 3.955127 3.698577 4.831454 1.720218 2.223373 2.250756 4.274753 4.368828 4.207637 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:-1.0892,-1.7824,-.9653;-2.0073,-1.5077,-.7156;-1.1672,-2.6581,-1.3644;2.0135,1.473,-.5419;.0641,-2.092,2.0105;-2.9957,2.2925,.2975;-3.516,-.8969,-.1604;-4.1245,-.7458,-.8943;1.0391,1.7577,-.6783;.5311,1.5607,.2054;-3.3454,-.009,.2193;.6379,1.1571,-1.4001;.3602,-1.4829,1.3224;-.1636,-1.7034,.5162;3.4573,1.006,-.2671;3.9433,.8894,-1.0936;-2.8807,1.5823,.9435;-3.4311,1.8344,1.6972;-.1771,1.207,1.4766;-.0459,.2334,1.5332;-1.1385,1.3404,1.3347;3.0794,-1.4376,.8381;2.1188,-1.4917,1.0408;3.5229,-1.5091,1.6926;-.0262,.2346,-2.4621;-.3992,-.5428,-1.9813;.6389,-.1247,-3.0634;3.3725,.1012,.1273; 0.9256841 0.4756099 0.4516290 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= 1.06D-04 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= 576 570 570 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.777171304691 -688.793944904546 -0.016773599855 -688.794007453367 -0.000062548821 -688.794019549227 -0.000012095861 -688.794025704639 -0.000006155412 -688.794025752771 -0.000000048132 -688.794025778087 -0.000000025316 -688.794025778174 -0.000000000087 -688.794025778278 -0.000000000104 -688.794025778 9 6.863013359056e+02 -2.818481490502e+03 8.414800029520e+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. PT1246.400S Tue Aug 1 13:38:48 2023 -19.17040 -19.15021 -19.13626 -19.13546 -19.13490 -19.13468 -19.12957 -19.12795 -19.12760 -1.07500 -1.03947 -1.03256 -1.02757 -1.02337 -1.01818 -1.00948 -1.00852 -1.00509 -0.57141 -0.56686 -0.54983 -0.54942 -0.54394 -0.54107 -0.54021 -0.53712 -0.53533 -0.53394 -0.44370 -0.43900 -0.43171 -0.42440 -0.40752 -0.40700 -0.39727 -0.39030 -0.38104 -0.34354 -0.33931 -0.33845 -0.33511 -0.33366 -0.33140 -0.32828 -0.32675 -0.00249 0.02365 0.04005 0.04336 0.06311 0.07446 0.08417 0.08749 0.09887 0.11333 0.11669 0.12080 0.12991 0.13438 0.13550 0.14259 0.15011 0.15602 0.15857 0.16506 0.16981 0.17336 0.17906 0.18602 0.19354 0.20664 0.21422 0.21879 0.22120 0.22553 0.22873 0.23489 0.24133 0.25203 0.25757 0.26453 0.27109 0.27326 0.27743 0.28038 0.28786 0.29014 0.29706 0.30537 0.30688 0.31821 0.32565 0.34444 0.36958 0.38479 0.39622 0.41576 0.43653 0.44846 0.45265 0.46802 0.47306 0.48444 0.49321 0.49672 0.50137 0.50369 0.51279 0.52929 0.53164 0.53669 0.54836 0.55411 0.56886 0.57595 0.58401 0.58666 0.60040 0.60184 0.61166 0.62139 0.63113 0.63865 0.64606 0.65291 0.66043 0.67902 0.68054 0.70151 0.72138 0.74764 0.75548 0.76500 0.78269 0.79037 0.79396 0.80560 0.81585 0.81828 0.82182 0.83388 0.84038 0.85042 0.85640 0.86010 0.87885 0.88485 0.89266 0.89615 0.90622 0.90910 0.91813 0.92422 0.92749 0.94018 0.94471 0.95952 0.96262 0.96905 0.97200 0.98014 0.99316 0.99823 1.01475 1.02126 1.02368 1.02693 1.03630 1.04559 1.04974 1.05432 1.06497 1.07177 1.07972 1.09138 1.09831 1.10069 1.10898 1.11797 1.12316 1.13451 1.14460 1.15128 1.15988 1.16669 1.17701 1.18156 1.19298 1.20396 1.21348 1.21798 1.22408 1.24532 1.25433 1.26576 1.27943 1.28399 1.28841 1.30439 1.31399 1.32039 1.33627 1.34551 1.36269 1.37590 1.38694 1.40927 1.41048 1.42843 1.43749 1.45638 1.47100 1.48893 1.49820 1.51600 1.52809 1.54309 1.55115 1.56115 1.56473 1.57003 1.57432 1.58704 1.59702 1.60258 1.61979 1.64721 1.65994 1.66700 1.67697 1.71122 1.73413 1.73994 1.75893 1.76442 1.78462 1.80549 1.81847 1.84933 1.86979 1.90542 1.91625 1.96614 2.00153 2.01154 2.07374 2.17506 2.18821 2.19208 2.21965 2.23492 2.24690 2.26390 2.29203 2.29724 2.34112 2.35469 2.68134 2.70079 2.72093 2.72600 2.74713 2.75736 2.76036 2.77932 2.79221 2.80310 2.82410 2.84148 2.86951 2.87854 2.88847 2.92941 2.93442 2.97754 2.98342 3.09878 3.10507 3.11149 3.12539 3.14309 3.15610 3.17427 3.19073 3.20119 3.20750 3.21995 3.23048 3.25192 3.26921 3.28774 3.30114 3.30984 3.31800 3.32070 3.33297 3.34499 3.36661 3.37150 3.38156 3.38455 3.40269 3.41729 3.42899 3.43203 3.44095 3.44650 3.45623 3.47741 3.48847 3.49654 3.50553 3.50852 3.53772 3.54166 3.56881 3.57098 3.58565 3.59787 3.61774 3.63730 3.69822 3.77557 3.78824 3.80850 3.81968 3.86678 3.89047 3.93999 3.94970 3.99171 4.00901 4.01355 4.01626 4.02267 4.02904 4.03316 4.03799 4.05761 4.13240 4.14218 4.14944 4.15875 4.17231 4.19447 4.21645 4.22676 4.23682 4.25283 4.27483 4.30306 4.31400 4.32275 4.34254 4.36624 4.38761 4.40951 4.41658 4.42780 4.56015 4.61079 4.63462 4.64099 4.64346 4.64566 4.65871 4.67361 4.73898 4.75623 4.81963 4.83208 4.83838 4.85262 4.85849 4.86512 4.87863 4.90617 4.93079 5.05007 5.06443 5.07567 5.08164 5.10275 5.11376 5.12397 5.13198 5.14603 5.17021 5.17602 5.18760 5.20045 5.21227 5.22073 5.23423 5.26175 5.27136 5.27655 5.28728 5.29843 5.30531 5.31160 5.33495 5.33984 5.34734 5.35596 5.37794 5.39092 5.40434 5.42376 5.42987 5.43419 5.43775 5.45569 5.45821 5.45952 5.47201 5.48221 5.49092 5.53809 5.55235 5.56012 5.56337 5.56814 5.57224 5.57944 5.58198 5.58623 5.59922 5.60740 5.61127 5.62934 5.64375 5.65673 5.66704 5.69058 5.70410 5.70919 5.72125 5.72870 5.75129 5.76816 5.77484 5.79964 5.85683 5.87830 5.91097 5.93896 5.95806 5.97766 6.73915 6.75901 6.92918 6.94334 6.95319 6.96151 6.97073 6.97833 6.98135 6.98874 6.99287 7.00036 7.01100 7.02768 7.03905 7.05848 7.09829 7.11098 7.15868 14.37852 14.38529 14.38796 14.38922 14.39363 14.39710 14.39835 14.40277 14.40715 14.40888 14.41380 14.41877 14.42376 14.42712 14.43069 14.43199 14.43382 14.43903 14.44178 14.44561 14.44993 14.46584 14.47211 14.47887 14.48718 14.50232 14.51031 14.65072 14.65802 14.65908 14.66565 14.66959 14.67738 14.68564 14.70025 14.85056 14.87785 15.03806 15.04139 15.04687 15.05103 15.05202 15.05675 15.06490 15.06657 49.97498 49.98546 50.00355 50.01436 50.01920 50.03064 50.04533 50.07741 50.08338 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 -0.805755 0.523514 0.301671 0.631505 0.299421 0.290249 -0.799664 0.299538 -0.901311 0.648904 0.492767 0.613862 -0.765945 0.481346 -0.824309 0.299492 -0.600339 0.298752 -0.951590 0.471835 0.487477 -0.811240 0.497424 0.302427 -0.818882 0.512917 0.302126 0.523807 1.00000 -4.7838 -1.8211 -1.6480 5.3774 -22.2210 -45.0937 -40.9610 -12.8994 -4.8710 0.5813 13.8709 -9.0018 -4.8691 -12.8994 -4.8710 0.5813 -63.1078 -19.5664 -4.4922 -51.4886 46.6364 -11.7495 14.6421 -30.3197 3.6302 -39.8445 -1311.4588 -604.1106 -490.2389 -200.8588 -3.4311 -55.1754 24.2506 -54.8820 -6.8524 -364.9972 -232.0423 -160.2050 20.3827 -0.1248 -31.7061 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF31 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7940258 RMSD=4.913e-09 Dipole=-2.1102815,0.0041771,0.1504814 Quadrupole=-2.3411282,-4.0725684,6.4136966,0.3173288,-11.9061735,-3.7338801 PG=C01 [X(H19O9)] 0 -1.9320988734 -0.0314269119 -1.1970287116 0 -2.5287795379 -0.3090174618 -0.4569503267 0 -2.4784083961 -0.0118503299 -1.9929545949 0 2.1670352444 1.3329411519 0.1214415927 0 -0.1035023698 -2.6647662793 -1.2522875869 0 -1.5289837569 0.0378988059 3.4577081457 0 -3.3985201428 -0.8369257771 0.9295386384 0 -4.0975575318 -0.2136328547 1.163159897 0 1.4011954036 1.401242938 0.7980435401 0 1.1729349767 0.4368896194 1.1075968267 0 -2.77433619 -0.8187791155 1.6856057138 0 0.583368018 1.7643432616 0.3062317226 0 0.1711641567 -1.758483091 -1.0643531641 0 -0.6272121207 -1.1954141455 -1.2007946052 0 3.3074205483 1.1484549683 -0.9002584992 0 3.4099237585 1.9385716137 -1.4461963671 0 -1.5051737722 -0.7992746963 2.9745586461 0 -1.6323043927 -1.482713656 3.6463854876 0 0.8357843904 -0.9730305705 1.4830731636 0 0.5773890534 -1.370291447 0.6207321176 0 0.0187551928 -0.9546479502 2.0256936032 0 2.3641939722 -0.8443271703 -2.4734295582 0 1.5844907723 -1.2104101937 -1.9992792736 0 2.9925416519 -1.5750132534 -2.5294228384 0 -0.6987820041 2.2716535113 -0.4139766374 0 -1.1738163626 1.4777187836 -0.7582777908 0 -0.4668516823 2.7950469783 -1.1919375797 0 3.0006009646 0.4333413753 -1.5133779094