Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization basicity/ CONF77 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:-1.6549,-.0664,-1.6061;-2.0395,-.2477,-2.4702;-2.4048,-.0886,-.9589;1.7865,.5894,.3365;4.2844,-1.0098,-2.415;-4.0669,-.9818,.0988;-1.451,-1.1711,1.9351;-.9382,-1.5445,1.1842;1.3488,1.5082,.6264;.7853,1.3279,1.4638;-1.5695,-1.8938,2.5605;.7141,1.7984,-.1251;3.571,-.3624,-2.4211;4.0255,.4842,-2.3541;2.3073,-.6749,-.0472;2.7544,-.576,-.9206;-3.5052,-.2334,.3246;-2.8852,-.5862,.9941;-.0406,1.01,2.7035;-.7036,1.7043,2.7889;-.553,.1968,2.4863;-.1061,-1.8897,-.3315;-.2138,-2.7826,-.6755;-.6403,-1.3057,-.9167;-.2125,2.186,-1.2642;-.8194,2.8578,-.9343;-.7757,1.3963,-1.4428;1.5003,-1.2115,-.2096; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229318/Gau-5376.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229318/" 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/ CONF77 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 3 4 4 5 6 7 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 24 27 17 9 15 13 17 8 11 18 21 22 10 12 19 25 14 16 16 28 18 20 21 23 24 28 26 27 0.963 0.9909 1.7437 1.7144 1.6968 1.0581 1.4202 0.9635 0.9626 0.983 0.963 1.8123 1.7267 1.7632 1.0253 1.0255 1.5232 1.5188 0.9632 1.7216 0.9862 0.9826 0.9784 0.9637 0.9854 0.9629 0.9843 1.748 0.9635 0.9862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 8 8 8 11 11 18 4 4 10 5 5 14 4 4 16 3 3 6 10 10 20 8 8 8 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 27 24 27 27 11 18 21 18 21 21 10 12 12 14 16 16 16 28 28 6 18 18 20 21 21 23 24 28 24 28 28 26 27 27 106.2393 116.9515 116.8053 99.5651 110.186 105.6816 105.9672 97.9761 105.8693 118.8226 116.8203 108.7645 107.3612 107.5168 107.9451 103.9356 105.21 105.8017 108.4375 103.2757 106.2989 105.4996 97.8955 104.4736 107.1504 105.9492 104.86 115.8412 97.981 107.325 106.0879 119.1726 108.0584 107.7754 106.252 105.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 13 7 7 1 1 15 1 9 7 9 9 13 7 7 1 1 15 3 4 8 10 12 16 18 21 24 27 28 3 4 8 10 12 16 18 21 24 27 28 17 15 22 19 25 15 17 19 22 25 22 17 15 22 19 25 15 17 19 22 25 22 8 1 3 1 5 1 12 4 4 4 10 8 1 3 1 5 1 12 4 4 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.7511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.5892 169.2575 179.4817 178.266 181.2083 168.8302 175.7805 173.326 173.5847 168.0363 178.9387 181.7458 173.9835 178.0925 179.0862 181.6658 172.5764 175.5646 167.9819 181.8662 179.0587 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 24 24 27 27 2 2 2 3 3 3 27 27 27 2 2 3 3 24 24 8 8 11 11 21 21 8 8 11 11 18 18 11 11 11 18 18 18 21 21 21 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 16 16 16 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 22 22 22 22 22 22 6 18 6 18 6 18 8 23 28 8 23 28 8 23 28 12 26 12 26 12 26 3 6 3 6 3 6 10 20 10 20 10 20 23 24 28 23 24 28 23 24 28 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 8 23 24 8 23 24 39.4575 145.9759 -81.5352 24.9832 170.1494 -83.3322 -136.5127 -18.1531 115.2622 -23.0419 95.3177 -131.267 89.5524 -152.0879 -18.6727 -153.8042 93.2204 83.4483 -29.5271 -22.1147 -135.0901 -27.7257 78.3402 -139.6501 -33.5843 80.3528 -173.5814 21.2063 132.8781 139.1252 -109.203 -82.1852 29.4866 32.8337 143.7319 -105.9977 -90.2706 20.6275 130.898 159.878 -89.2238 21.0466 172.1107 59.9202 57.0581 -55.1324 -158.2107 -46.6174 -42.946 68.6473 163.0304 50.68 47.8314 -64.5191 149.0455 -100.2067 39.6544 150.4021 -51.2811 174.0479 51.5085 -163.5137 61.8153 -60.7241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 608.4042764777 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= 1.80D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 114 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00021 0.00026 0.00055 0.00111 0.00177 0.00216 0.00306 0.00370 0.00463 0.00514 0.00693 0.00729 0.00829 0.00977 0.01026 0.01098 0.01308 0.01322 0.01445 0.01588 0.01793 0.01958 0.02014 0.02372 0.02570 0.02874 0.03209 0.03231 0.03541 0.03644 0.03839 0.04150 0.04433 0.04697 0.04901 0.04994 0.05194 0.05441 0.05825 0.06025 0.06232 0.06481 0.06560 0.06908 0.07004 0.07421 0.07672 0.08058 0.08130 0.08531 0.09003 0.09284 0.09683 0.10342 0.11166 0.11900 0.13452 0.15364 0.33030 0.40248 0.41538 0.43995 0.46776 0.47737 0.48047 0.49266 0.49892 0.50319 0.50864 0.53971 0.54584 0.54869 0.54940 0.55160 0.55665 0.56007 0.58242 -2.83291802e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.82470 1.86791 3.36217 3.29552 3.30751 1.97280 2.79140 1.82565 1.82424 1.85900 1.82355 3.42270 3.30166 3.37400 1.92821 1.92756 2.94639 2.94708 1.82568 3.35100 1.85906 1.85895 1.85317 1.82550 1.86266 1.82421 1.86103 3.34108 1.82534 1.86532 1.85560 2.05239 2.02641 1.77023 1.85846 1.87341 1.86690 1.80040 1.95023 2.17599 2.11456 1.52187 1.87675 1.87042 1.87866 1.82729 1.93160 1.91872 1.91235 1.81445 1.85680 1.94769 1.72080 1.83874 1.92032 1.85360 1.84046 2.06158 1.73358 1.78450 1.85686 2.08883 1.90381 1.93328 1.83518 1.84337 2.97885 3.10563 2.90786 3.13341 3.09273 3.14626 2.89707 3.06252 2.99026 3.00654 2.95172 3.03409 3.16667 3.01150 3.09535 3.09473 3.16475 3.05377 3.08696 2.94912 3.16665 3.15874 0.42370 2.33645 -1.73491 0.17784 2.63530 -1.73514 -2.25168 -0.12030 2.22845 -0.24299 1.88839 -2.04604 1.66954 -2.48227 -0.13351 -2.90092 1.35668 1.29746 -0.72813 -0.56677 -2.59235 -0.26937 1.71537 -2.39209 -0.40734 1.67234 -2.62610 0.17193 2.18710 2.39562 -1.87239 -1.62153 0.39363 0.54450 2.51238 -1.84131 -1.78739 0.18049 2.10998 2.94882 -1.36648 0.56301 3.02422 1.04939 1.02166 -0.95317 -2.63243 -0.64863 -0.63022 1.35358 2.97027 0.98577 0.97102 -1.01347 2.22969 -2.10187 0.22355 2.17518 -1.01905 2.94679 0.77657 -3.01725 0.94859 -1.22163 0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00000 0.00002 0.00007 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 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-0.00006 0.00004 0.00002 0.00001 0.00005 -0.00003 0.00002 -0.00008 -0.00000 -0.00009 -0.00001 -0.00002 0.00023 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00007 0.00012 0.00001 -0.00006 -0.00023 -0.00005 0.00015 0.00000 -0.00009 -0.00002 0.00012 -0.00002 -0.00012 0.00007 -0.00018 0.00014 -0.00023 -0.00007 -0.00008 -0.00009 -0.00021 -0.00017 -0.00035 -0.00032 -0.00009 -0.00005 0.00004 -0.00009 0.00012 0.00008 -0.00005 0.00016 0.00016 0.00003 0.00024 -0.00009 -0.00014 -0.00018 -0.00024 -0.00021 -0.00027 0.00009 0.00016 0.00012 0.00020 0.00010 0.00017 0.00017 0.00016 -0.00001 -0.00002 0.00013 0.00012 0.00013 0.00010 0.00033 0.00013 0.00010 0.00034 -0.00015 -0.00018 0.00006 0.00017 0.00026 0.00009 0.00017 -0.00024 -0.00018 -0.00015 -0.00008 0.00030 0.00027 0.00024 0.00021 -0.00027 -0.00035 -0.00026 -0.00033 -0.00029 -0.00010 -0.00028 -0.00020 -0.00001 -0.00019 1.82470 1.86790 3.36224 3.29553 3.30756 1.97279 2.79144 1.82566 1.82424 1.85900 1.82354 3.42283 3.30168 3.37402 1.92820 1.92758 2.94648 2.94703 1.82569 3.35103 1.85906 1.85895 1.85316 1.82550 1.86267 1.82421 1.86102 3.34101 1.82534 1.86532 1.85558 2.05248 2.02646 1.77032 1.85857 1.87313 1.86685 1.80037 1.95022 2.17601 2.11442 1.52213 1.87673 1.87045 1.87875 1.82728 1.93155 1.91870 1.91233 1.81442 1.85674 1.94772 1.72083 1.83875 1.92038 1.85357 1.84048 2.06150 1.73358 1.78440 1.85686 2.08881 1.90405 1.93330 1.83518 1.84337 2.97882 3.10560 2.90793 3.13353 3.09275 3.14620 2.89684 3.06247 2.99040 3.00654 2.95163 3.03407 3.16679 3.01147 3.09523 3.09480 3.16457 3.05392 3.08673 2.94905 3.16657 3.15865 0.42349 2.33628 -1.73526 0.17752 2.63521 -1.73519 -2.25164 -0.12039 2.22857 -0.24291 1.88834 -2.04588 1.66970 -2.48224 -0.13327 -2.90101 1.35654 1.29727 -0.72837 -0.56698 -2.59262 -0.26928 1.71554 -2.39197 -0.40714 1.67244 -2.62593 0.17209 2.18726 2.39561 -1.87241 -1.62141 0.39376 0.54463 2.51248 -1.84098 -1.78726 0.18059 2.11032 2.94867 -1.36666 0.56306 3.02439 1.04965 1.02175 -0.95300 -2.63267 -0.64880 -0.63037 1.35350 2.97057 0.98604 0.97126 -1.01326 2.22941 -2.10222 0.22330 2.17485 -1.01934 2.94669 0.77628 -3.01745 0.94858 -1.22183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.000938 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.234037e-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 3 4 4 5 6 7 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 24 27 17 9 15 13 17 8 11 18 21 22 10 12 19 25 14 16 16 28 18 20 21 23 24 28 26 27 0.9656 0.9885 1.7792 1.7439 1.7503 1.044 1.4771 0.9661 0.9653 0.9837 0.965 1.8112 1.7472 1.7854 1.0204 1.02 1.5592 1.5595 0.9661 1.7733 0.9838 0.9837 0.9807 0.966 0.9857 0.9653 0.9848 1.768 0.9659 0.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 24 8 8 8 11 11 18 4 4 10 5 5 14 4 4 16 3 3 6 10 10 20 8 8 8 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 27 24 27 27 11 18 21 18 21 21 10 12 12 14 16 16 16 28 28 6 18 18 20 21 21 23 24 28 24 28 28 26 27 27 106.3178 117.5933 116.1049 101.4269 106.482 107.3387 106.9654 103.1553 111.7402 124.6752 121.1554 87.1967 107.5296 107.167 107.6395 104.696 110.6727 109.9346 109.5696 103.9603 106.3869 111.5942 98.5947 105.3521 110.0263 106.2037 105.4506 118.1196 99.3271 102.2441 106.3905 119.6809 109.0805 110.7686 105.1479 105.6173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 9 13 7 7 1 1 15 1 9 7 9 9 13 7 7 1 1 3 4 8 10 12 16 18 21 24 27 28 3 4 8 10 12 16 18 21 24 27 17 15 22 19 25 15 17 19 22 25 22 17 15 22 19 25 15 17 19 22 25 8 1 3 1 5 1 12 4 4 4 10 8 1 3 1 5 1 12 4 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.6757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9395 166.608 179.5309 177.2006 180.2676 165.9899 175.4693 171.3292 172.262 169.1212 173.8407 181.437 172.5462 177.3507 177.3148 181.3267 174.9682 176.87 168.9721 181.4358 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 24 24 27 27 2 2 2 3 3 3 27 27 27 2 2 3 3 24 24 8 8 11 11 21 21 8 8 11 11 18 18 11 11 11 18 18 18 21 21 21 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 16 16 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 22 22 22 22 22 6 18 6 18 6 18 8 23 28 8 23 28 8 23 28 12 26 12 26 12 26 3 6 3 6 3 6 10 20 10 20 10 20 23 24 28 23 24 28 23 24 28 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 8 23 24 8 23 24.2764 133.8688 -99.4029 10.1895 150.9917 -99.4159 -129.012 -6.8929 127.6811 -13.9225 108.1966 -117.2295 95.6575 -142.2234 -7.6495 -166.2104 77.7321 74.3388 -41.7186 -32.4735 -148.5309 -15.434 98.2836 -137.0566 -23.339 95.8179 -150.4646 9.8508 125.3114 137.2592 -107.2802 -92.9071 22.5535 31.1975 143.949 -105.4994 -102.4102 10.3413 120.8929 168.9548 -78.2937 32.2579 173.2748 60.1256 58.5368 -54.6124 -150.8272 -37.1636 -36.1091 77.5544 170.1839 56.4806 55.6355 -58.0678 127.7517 -120.4281 12.8085 124.6287 -58.3874 168.8387 44.4941 -172.876 54.3502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249948152 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:-1.6549,-.0664,-1.6061;-2.0395,-.2477,-2.4702;-2.4048,-.0886,-.9589;1.7864,.5894,.3365;4.2844,-1.0098,-2.415;-4.0669,-.9818,.0988;-1.4511,-1.1711,1.9351;-.9382,-1.5445,1.1842;1.3488,1.5082,.6264;.7853,1.3279,1.4638;-1.5695,-1.8938,2.5605;.7141,1.7984,-.1251;3.571,-.3623,-2.4211;4.0255,.4842,-2.3541;2.3073,-.6749,-.0472;2.7544,-.576,-.9206;-3.5052,-.2333,.3246;-2.8852,-.5862,.9941;-.0406,1.01,2.7035;-.7036,1.7043,2.7889;-.553,.1968,2.4863;-.1061,-1.8897,-.3315;-.2138,-2.7826,-.6755;-.6403,-1.3057,-.9168;-.2125,2.186,-1.2642;-.8193,2.8578,-.9343;-.7757,1.3963,-1.4428;1.5003,-1.2115,-.2096; 0.000000 0.963025 0.000000 0.990882 1.563002 0.000000 4.005818 4.818278 4.438972 0.000000 6.067954 6.369894 6.907622 4.045742 0.000000 3.092303 3.353935 2.163040 6.065223 8.721491 0.000000 3.715150 4.539350 3.233653 4.017034 7.200365 3.201673 0.000000 3.237940 4.030984 2.977096 3.563172 6.365219 3.359070 0.983038 0.000000 4.060211 4.914485 4.376345 1.058132 4.920169 5.983977 4.090273 3.854920 0.000000 4.162074 5.092947 4.248852 1.678793 5.723049 5.544542 3.386493 3.361454 1.025302 0.000000 4.550528 5.313957 4.042548 4.730205 7.733337 3.623400 0.963030 1.553911 4.881640 4.138484 0.000000 3.359063 4.155564 3.739534 1.680650 5.086972 5.535154 4.213119 3.952169 1.025530 1.658581 5.104855 0.000000 5.297339 5.611855 6.158214 3.419714 0.963450 8.066640 6.697117 5.893073 4.209968 5.070376 7.320191 4.254697 0.000000 5.755808 6.110055 6.604831 3.501918 1.517537 8.582088 7.150511 6.424441 4.134764 5.078035 7.817366 4.202490 0.963178 0.000000 4.301109 4.994776 4.835181 1.420189 3.102866 6.383243 4.277956 3.578532 2.477504 2.934334 4.828539 2.943051 2.707381 3.101211 0.000000 4.491259 5.048756 5.182326 1.968603 2.182292 6.908951 5.118107 4.359297 2.951711 3.631420 5.705266 3.230108 1.721580 2.189665 0.986180 0.000000 2.679414 3.155884 1.696779 5.355258 8.293788 0.962647 2.773569 3.007895 5.165779 4.705723 3.391669 4.704582 7.591322 8.025066 5.841096 6.391441 0.000000 2.923167 3.582062 2.071793 4.861943 7.950119 1.534492 1.812256 2.178312 4.737919 4.166136 2.427854 4.460243 7.307218 7.753265 5.296572 5.955723 0.978362 0.000000 4.726195 5.687177 4.495441 3.019579 6.998903 5.192551 2.708669 3.104772 2.548131 1.523178 3.284837 3.031787 6.417797 6.510663 3.989708 4.843722 4.382707 3.682537 0.000000 4.832873 5.766572 4.489396 3.668488 7.702439 5.075824 3.091205 3.631128 2.987876 2.028452 3.707896 3.241917 7.048909 7.092487 4.771730 5.560404 4.204330 3.636891 0.963745 0.000000 4.246344 5.193670 3.921734 3.201387 6.991346 4.408754 1.726660 2.208164 2.965778 2.028797 2.325789 3.315132 6.434432 6.668903 3.919102 4.810698 3.684247 2.877289 0.985421 1.544983 0.000000 2.710678 3.317793 2.986874 3.189695 4.938824 4.086208 2.731841 1.763209 3.818351 3.790848 3.241137 3.783884 4.496684 5.176523 2.716846 3.202390 3.837682 3.343567 4.198087 4.796985 3.534567 0.000000 3.212610 3.602730 3.484051 4.049184 5.138330 4.323079 3.308094 2.348680 4.748420 4.740366 3.619327 4.706402 4.819661 5.609023 3.345637 3.706644 4.281670 3.840353 5.082515 5.689905 4.357645 0.962944 0.000000 1.743745 2.343135 2.143997 3.324307 5.156061 3.588583 2.967937 2.135339 3.775629 3.825555 3.646951 3.478047 4.570301 5.199901 3.137229 3.472190 3.301337 3.034562 4.339132 4.774528 3.720988 0.984292 1.556083 0.000000 2.696365 3.273371 3.173843 3.017805 5.635620 5.171911 4.799969 4.520830 2.543929 3.028882 5.754509 1.518752 4.706111 4.695172 4.001910 4.068083 4.383978 4.464070 4.141854 4.111107 4.259043 4.182394 5.003367 3.534904 0.000000 3.114514 3.673143 3.346001 3.681065 6.572627 5.133820 4.986395 4.886925 2.992962 3.265907 5.945881 2.031870 5.644019 5.578712 4.800247 4.956063 4.284121 4.455009 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4.495252 4.149551 2.976569 3.273184 5.447548 2.052070 4.955792 4.864694 4.007755 4.167662 3.568251 3.846906 4.198782 4.185585 4.161451 3.618677 4.350234 2.838325 0.987087 1.555868 0.000000 3.663015 4.403344 4.099392 1.962334 3.746108 5.735278 3.550157 2.766343 2.903848 3.182513 4.126043 3.160607 3.187242 3.745784 0.983713 1.575292 5.019742 4.493271 4.042858 4.774004 3.688444 1.768026 2.397501 2.287826 3.973170 4.830275 3.712156 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:.8558,-2.1199,-.4896;.9519,-3.0183,-.83;1.7718,-1.7792,-.3421;-1.3556,.9467,.801;-5.1081,.2817,-.8073;3.9786,-1.2156,-.569;2.081,1.39,-1.1409;1.3144,.9757,-1.5974;-.8555,.8031,1.7061;.0553,1.2566,1.6293;2.452,2.0415,-1.7484;-.6943,-.1992,1.8053;-4.3729,-.2852,-.5399;-4.5929,-.5645,.3584;-2.009,1.133,-.5106;-2.8508,.6244,-.5346;3.2414,-.8754,-.0469;2.9845,-.0331,-.4784;1.4286,1.9717,1.4454;2.1013,1.5406,1.9883;1.7006,1.8092,.5121;-.0732,-.0557,-2.0432;-.1932,-.2792,-2.9746;.1945,-.888,-1.5899;-.4763,-1.7425,1.8576;.1136,-1.9807,2.5845;.018,-1.9613,1.0317;-1.3997,.6912,-1.1441; 0.8863779 0.4828193 0.4735936 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.06D-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= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 9.23710890e-01 -1.85755914e+00 -1.19567131e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001414050 0.000445597 0.000335772 -0.000630593 -0.000344886 -0.002505061 -0.000515158 -0.000077432 -0.000213470 -0.001182797 0.002343177 0.000543889 0.002141219 -0.002859221 -0.000808746 -0.002704611 -0.001889851 -0.000706289 -0.000712926 0.001815017 -0.000040457 0.001268854 -0.001010115 -0.001575619 0.000712566 0.000501816 0.000805834 0.001574633 0.000574516 -0.002128459 -0.000603909 -0.001580261 0.002100637 0.001509258 -0.000791190 0.001830475 -0.001616387 -0.000724428 -0.000456108 0.000737384 0.003833889 -0.000337547 0.002171627 -0.001875422 0.000619044 0.000182547 -0.000283548 -0.000020465 -0.000701513 0.002573697 0.000083032 0.001889762 -0.000852849 0.002284974 0.000809019 0.000078550 0.001718926 -0.001526533 0.002365887 0.001330337 -0.001298574 -0.001902174 -0.000420531 0.001274336 0.000217011 0.001438993 0.000063111 -0.002598199 -0.000634485 -0.000956083 0.001168699 -0.001196156 0.000695256 0.001100528 -0.001681321 -0.001496480 0.002522976 0.000238707 -0.000914675 -0.001765885 -0.000377985 -0.001583383 -0.000985899 -0.000227921 0.003833889 0.001426328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.768807026976 -688.768807547903 -0.000000520927 -688.768807549735 -0.000000001831 -688.768807553658 -0.000000003923 -688.768807553787 -0.000000000129 -688.768807554 5 6.863565136893e+02 -2.825816159627e+03 8.450677533978e+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) PT157322.200S Tue Aug 1 23:30:14 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 -0.758584 0.343852 0.443215 0.503025 0.327892 0.317531 -0.726942 0.391275 -0.719641 0.502150 0.343235 0.504159 -0.639244 0.325255 -0.830133 0.462177 -0.722605 0.408010 -0.714704 0.315357 0.431420 -0.685711 0.347565 0.378960 -0.727219 0.323559 0.440607 0.415540 1.00000 -19.17051 -19.14092 -19.13679 -19.13678 -19.13667 -19.13663 -19.13631 -19.12947 -19.12706 -1.07561 -1.03685 -1.03101 -1.03072 -1.02428 -1.01857 -1.01705 -1.00906 -1.00627 -0.57204 -0.56747 -0.55830 -0.54647 -0.54454 -0.54313 -0.54189 -0.53978 -0.53838 -0.53156 -0.44385 -0.44002 -0.42515 -0.42131 -0.40783 -0.40745 -0.39690 -0.39281 -0.38324 -0.34011 -0.33772 -0.33743 -0.33624 -0.33556 -0.33258 -0.33125 -0.32625 -0.00065 0.02680 0.04264 0.04503 0.05784 0.07595 0.08640 0.09179 0.09887 0.10597 0.12042 0.12748 0.12774 0.13520 0.14278 0.14365 0.14954 0.15587 0.15987 0.16682 0.17104 0.18225 0.18904 0.19218 0.19609 0.20690 0.21072 0.21718 0.22381 0.23410 0.23853 0.24031 0.24711 0.25631 0.25999 0.26365 0.26820 0.27314 0.27653 0.28207 0.28770 0.29360 0.30549 0.30927 0.31038 0.32885 0.34308 0.34900 0.35625 0.36704 0.41663 0.42622 0.44315 0.45674 0.47084 0.48511 0.50021 0.50846 0.52247 0.52487 0.53533 0.54712 0.55136 0.56915 0.58475 0.58960 0.59306 0.61186 0.61750 0.63008 0.63258 0.65533 0.66919 0.67714 0.92333 0.93380 0.93595 0.95158 0.95810 0.96463 0.97231 0.99315 0.99696 1.00982 1.01774 1.02607 1.03106 1.03912 1.04460 1.06019 1.06671 1.07111 1.07628 1.08100 1.09354 1.09480 1.10458 1.10878 1.13509 1.14678 1.16107 1.18356 1.20235 1.23333 1.25213 1.26073 1.27195 1.27958 1.28957 1.29514 1.30898 1.32909 1.33168 1.34442 1.35359 1.36928 1.38030 1.38498 1.40294 1.41020 1.42824 1.43485 1.45234 1.48091 1.49582 1.52953 1.53561 1.56470 1.58246 1.59369 1.60520 1.61243 1.62193 1.62466 1.64071 1.65768 1.66685 1.68573 1.69492 1.70886 1.74517 1.76882 1.78130 1.79024 1.84404 1.85342 1.88686 1.96954 2.00844 2.01962 2.02818 2.03616 2.03983 2.05184 2.08583 2.19636 2.21643 2.23445 2.26674 2.29857 2.30495 2.33217 2.34635 2.38221 2.38387 2.41655 2.43372 2.54713 2.55487 2.56654 2.58133 2.59583 2.60687 2.62100 2.63076 2.68712 2.69879 2.70461 2.72102 2.75280 2.77713 2.77986 2.81307 2.82315 2.85628 2.87070 3.06267 3.08430 3.09611 3.09893 3.10775 3.11091 3.12059 3.12225 3.13331 3.14028 3.15956 3.16191 3.17291 3.18409 3.19283 3.20570 3.27714 3.28008 3.28484 3.29498 3.30365 3.30643 3.30905 3.31924 3.32706 3.35426 3.51875 3.65958 3.67299 3.69615 3.69945 3.70765 3.72080 3.72490 3.74978 3.85606 3.87643 3.88218 3.89998 3.91069 3.91512 3.92280 3.93223 3.93710 3.94525 4.95228 4.96921 4.98859 4.99111 5.00354 5.01655 5.04248 5.06675 5.14331 5.36127 5.37026 5.37818 5.38938 5.42887 5.45482 5.47607 5.48034 5.59300 5.62859 5.64214 5.65373 5.66093 5.67773 5.68156 5.71983 5.73418 5.77701 49.84643 49.86060 49.87957 49.89915 49.90585 49.91860 49.92772 49.93289 49.95637 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 -0.726606 0.343918 0.422391 0.507566 0.328644 0.328984 -0.739365 0.389882 -0.692732 0.512921 0.354079 0.501527 -0.645840 0.324752 -0.831772 0.454386 -0.730362 0.403777 -0.712366 0.317197 0.418401 -0.691542 0.351390 0.372609 -0.729072 0.329720 0.422475 0.415037 1.00000 1.09336897e+00 -1.56911109e+00 -1.45042539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7791 -3.9883 -3.6866 6.1009 -13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636 20.6305 -17.3449 -3.2855 -4.2555 -7.6396 -3.0636 -103.7532 -53.2997 -24.0790 40.1578 12.5190 -21.5873 26.1472 -11.9100 -24.6109 2.3528 -554.3166 -623.3650 -457.3184 -107.8086 -122.1497 -44.7045 -17.5911 28.3391 -42.3372 -369.9039 -346.8230 -190.7317 -26.5005 -45.5038 11.3758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7688076 9.086E-9 2.496E-5 12.955808,-1.8433718,-11.1124362,4.6107265,-8.7877252,-2.3170406 C01 [X(H19O9)] -1.7755915 -1.1271695 -1.1567467 -0.000002777 -0.000056458 0.000011718 -0.000007297 0.000016376 -0.000012130 -0.000016058 -0.000007416 0.000012861 0.000004182 0.000069081 0.000002554 0.000040675 0.000012867 0.000001778 -0.000006757 -0.000023272 -0.000001220 0.000015814 0.000044173 -0.000003091 0.000002540 -0.000034676 0.000002362 -0.000018683 -0.000043644 -0.000008423 -0.000008976 -0.000002325 0.000041089 0.000000689 -0.000001613 0.000001284 0.000022757 0.000023034 -0.000055947 -0.000050007 -0.000012788 -0.000023523 0.000014246 0.000015347 0.000007384 -0.000037190 -0.000019780 -0.000000395 -0.000013364 0.000015658 0.000032897 0.000027343 -0.000001783 -0.000023653 0.000003884 0.000004700 0.000009689 -0.000004797 0.000018177 -0.000030938 0.000015451 0.000056632 -0.000005085 -0.000018851 -0.000081955 0.000026479 -0.000010632 0.000015044 0.000047386 0.000013948 0.000002690 -0.000004814 0.000014674 -0.000017732 0.000005110 0.000029359 0.000006498 0.000011854 -0.000025734 -0.000006300 -0.000020586 -0.000022728 0.000013929 -0.000019519 0.000038287 -0.000004465 -0.000005122 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:-1.7146,-.0817,-1.5889;-2.219,-.2401,-2.397;-2.376,-.0154,-.8573;1.7047,.6083,.3583;4.6559,-.7913,-2.1798;-4.1255,-.376,.5737;-1.3305,-1.4253,1.917;-.8589,-1.7819,1.1308;1.2626,1.5177,.6181;.6382,1.3419,1.4058;-1.425,-2.1536,2.543;.6882,1.8099,-.1725;3.7697,-.4269,-2.3033;3.9135,.5115,-2.4828;2.2718,-.7062,-.0058;2.8026,-.6193,-.8295;-3.2763,.0781,.6407;-2.7113,-.5073,1.1881;-.2947,1.0041,2.6085;-1.0446,1.6128,2.6266;-.6806,.1176,2.4167;-.0992,-1.9991,-.4703;-.1601,-2.8668,-.8888;-.6679,-1.3944,-1.0001;-.177,2.1618,-1.4214;-.7544,2.914,-1.2372;-.7786,1.389,-1.5445;1.4845,-1.248,-.2388; Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization basicity/ CONF77 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:-1.7146,-.0817,-1.5889;-2.219,-.2401,-2.397;-2.376,-.0154,-.8573;1.7047,.6083,.3583;4.6559,-.7913,-2.1798;-4.1255,-.376,.5737;-1.3305,-1.4253,1.917;-.8589,-1.7819,1.1308;1.2626,1.5177,.6181;.6382,1.3419,1.4058;-1.425,-2.1536,2.543;.6882,1.8099,-.1725;3.7697,-.4269,-2.3033;3.9135,.5115,-2.4828;2.2718,-.7062,-.0058;2.8026,-.6193,-.8295;-3.2763,.0781,.6407;-2.7113,-.5073,1.1881;-.2947,1.0041,2.6085;-1.0446,1.6128,2.6266;-.6806,.1176,2.4167;-.0992,-1.9991,-.4703;-.1601,-2.8668,-.8888;-.6679,-1.3944,-1.0001;-.177,2.1618,-1.4214;-.7544,2.914,-1.2372;-.7786,1.389,-1.5445;1.4845,-1.248,-.2388; Optimization basicity/ CONF77 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/CONF77/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 3 4 4 5 6 7 7 7 7 8 9 9 10 12 13 13 15 15 17 19 19 22 22 22 25 25 2 3 24 27 17 9 15 13 17 8 11 18 21 22 10 12 19 25 14 16 16 28 18 20 21 23 24 28 26 27 0.9656 0.9885 1.7792 1.7439 1.7503 1.044 1.4771 0.9661 0.9653 0.9837 0.965 1.8112 1.7472 1.7854 1.0204 1.02 1.5592 1.5595 0.9661 1.7733 0.9838 0.9837 0.9807 0.966 0.9857 0.9653 0.9848 1.768 0.9659 0.9871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 8 8 8 11 11 18 4 4 10 5 5 14 4 4 16 3 3 6 10 10 20 8 8 8 23 23 24 12 12 26 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 3 24 27 24 27 27 11 18 21 18 21 21 10 12 12 14 16 16 16 28 28 6 18 18 20 21 21 23 24 28 24 28 28 26 27 27 106.3178 117.5933 116.1049 101.4269 106.482 107.3387 106.9654 103.1553 111.7402 124.6752 121.1554 87.1967 107.5296 107.167 107.6395 104.696 110.6727 109.9346 109.5696 103.9603 106.3869 111.5942 98.5947 105.3521 110.0263 106.2037 105.4506 118.1196 99.3271 102.2441 106.3905 119.6809 109.0805 110.7686 105.1479 105.6173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 9 13 7 7 1 1 15 1 9 7 9 9 13 7 7 1 1 15 3 4 8 10 12 16 18 21 24 27 28 3 4 8 10 12 16 18 21 24 27 28 17 15 22 19 25 15 17 19 22 25 22 17 15 22 19 25 15 17 19 22 25 22 8 1 3 1 5 1 12 4 4 4 10 8 1 3 1 5 1 12 4 4 4 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.6757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9395 166.608 179.5309 177.2006 180.2676 165.9899 175.4693 171.3292 172.262 169.1212 173.8407 181.437 172.5462 177.3507 177.3148 181.3267 174.9682 176.87 168.9721 181.4358 180.9824 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 24 24 27 27 2 2 2 3 3 3 27 27 27 2 2 3 3 24 24 8 8 11 11 21 21 8 8 11 11 18 18 11 11 11 18 18 18 21 21 21 10 10 12 12 4 4 12 12 4 4 10 10 5 5 14 14 4 4 4 16 16 16 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 22 22 22 22 22 22 6 18 6 18 6 18 8 23 28 8 23 28 8 23 28 12 26 12 26 12 26 3 6 3 6 3 6 10 20 10 20 10 20 23 24 28 23 24 28 23 24 28 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 8 23 24 8 23 24 24.2764 133.8688 -99.4029 10.1895 150.9917 -99.4159 -129.012 -6.8929 127.6811 -13.9225 108.1966 -117.2295 95.6575 -142.2234 -7.6495 -166.2104 77.7321 74.3388 -41.7186 -32.4735 -148.5309 -15.434 98.2836 -137.0566 -23.339 95.8179 -150.4646 9.8508 125.3114 137.2592 -107.2802 -92.9071 22.5535 31.1975 143.949 -105.4994 -102.4102 10.3413 120.8929 168.9548 -78.2937 32.2579 173.2748 60.1256 58.5368 -54.6124 -150.8272 -37.1636 -36.1091 77.5544 170.1839 56.4806 55.6355 -58.0678 127.7517 -120.4281 12.8085 124.6287 -58.3874 168.8387 44.4941 -172.876 54.3502 -69.9945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00049 0.00056 0.00092 0.00104 0.00109 0.00141 0.00206 0.00245 0.00296 0.00319 0.00404 0.00469 0.00478 0.00514 0.00552 0.00617 0.00663 0.00689 0.00741 0.00794 0.00848 0.00942 0.01020 0.01060 0.01122 0.01208 0.01234 0.01255 0.01309 0.01352 0.01369 0.01493 0.01513 0.01600 0.01617 0.01687 0.01761 0.01777 0.01859 0.02033 0.02125 0.02228 0.02271 0.02667 0.02941 0.03178 0.03223 0.03528 0.03797 0.04001 0.04410 0.05336 0.05796 0.05988 0.06180 0.06621 0.06785 0.08192 0.29266 0.34617 0.35038 0.41094 0.42203 0.43103 0.43470 0.44650 0.45604 0.46197 0.46229 0.52357 0.52392 0.52402 0.52557 0.52602 0.52622 0.52672 0.52887 Angle between quadratic step and forces= 75.02 degrees. 1 2 3 0.00860320 0.00003596 0.00000000 0.00002390 0.00000538 0.00000538 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 1.82470 1.86791 3.36217 3.29552 3.30751 1.97280 2.79140 1.82565 1.82424 1.85900 1.82355 3.42270 3.30166 3.37400 1.92821 1.92756 2.94639 2.94708 1.82568 3.35100 1.85906 1.85895 1.85317 1.82550 1.86266 1.82421 1.86103 3.34108 1.82534 1.86532 1.85560 2.05239 2.02641 1.77023 1.85846 1.87341 1.86690 1.80040 1.95023 2.17599 2.11456 1.52187 1.87675 1.87042 1.87866 1.82729 1.93160 1.91872 1.91235 1.81445 1.85680 1.94769 1.72080 1.83874 1.92032 1.85360 1.84046 2.06158 1.73358 1.78450 1.85686 2.08883 1.90381 1.93328 1.83518 1.84337 2.97885 3.10563 2.90786 3.13341 3.09273 3.14626 2.89707 3.06252 2.99026 3.00654 2.95172 3.03409 3.16667 3.01150 3.09535 3.09473 3.16475 3.05377 3.08696 2.94912 3.16665 3.15874 0.42370 2.33645 -1.73491 0.17784 2.63530 -1.73514 -2.25168 -0.12030 2.22845 -0.24299 1.88839 -2.04604 1.66954 -2.48227 -0.13351 -2.90092 1.35668 1.29746 -0.72813 -0.56677 -2.59235 -0.26937 1.71537 -2.39209 -0.40734 1.67234 -2.62610 0.17193 2.18710 2.39562 -1.87239 -1.62153 0.39363 0.54450 2.51238 -1.84131 -1.78739 0.18049 2.10998 2.94882 -1.36648 0.56301 3.02422 1.04939 1.02166 -0.95317 -2.63243 -0.64863 -0.63022 1.35358 2.97027 0.98577 0.97102 -1.01347 2.22969 -2.10187 0.22355 2.17518 -1.01905 2.94679 0.77657 -3.01725 0.94859 -1.22163 0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00003 -0.00000 0.00002 0.00007 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00010 0.00153 0.00177 -0.00124 -0.00070 0.00186 0.00009 0.00004 0.00003 0.00004 -0.00127 -0.00142 -0.00004 0.00045 0.00005 -0.00205 0.00002 0.00006 0.00171 -0.00011 -0.00003 0.00009 0.00002 0.00020 0.00003 -0.00009 0.00062 0.00003 0.00000 -0.00010 0.00321 -0.00385 -0.00133 -0.00263 0.00415 0.00005 -0.00064 0.00068 -0.00394 0.00122 0.00267 0.00020 -0.00009 0.00090 -0.00031 0.00001 -0.00252 -0.00261 0.00048 0.00001 -0.00045 0.00069 -0.00023 -0.00167 0.00304 0.00087 0.00144 0.00082 0.00688 -0.00036 -0.00391 -0.00472 0.00058 -0.00083 -0.00020 -0.00044 -0.00019 -0.00124 0.00116 -0.00036 -0.00079 0.00263 -0.00298 -0.00063 -0.00051 -0.00088 -0.00064 -0.00042 -0.00249 0.00134 -0.00059 0.00271 -0.00095 0.00122 0.00034 0.00060 -0.00013 0.00592 0.00581 0.00287 0.00276 -0.00051 -0.00062 -0.00091 0.00148 -0.00802 -0.00024 0.00216 -0.00734 -0.00251 -0.00012 -0.00962 0.00124 0.00127 0.00573 0.00576 0.00664 0.00666 -0.00237 -0.00264 0.00142 0.00116 -0.00117 -0.00143 0.00724 0.00701 0.00855 0.00831 0.00678 0.00654 -0.00675 -0.00599 -0.00982 -0.00177 -0.00102 -0.00484 -0.00419 -0.00344 -0.00726 -0.00609 -0.00514 -0.00717 -0.00622 -0.00613 -0.00398 -0.00517 -0.00303 -0.00311 -0.00260 -0.00350 -0.00299 0.00698 0.00588 0.00905 0.00796 0.00652 0.00061 0.00868 0.00953 0.00363 0.01169 0.00001 0.00010 0.00152 0.00177 -0.00124 -0.00070 0.00186 0.00009 0.00004 0.00003 0.00004 -0.00127 -0.00142 -0.00004 0.00046 0.00005 -0.00205 0.00002 0.00006 0.00171 -0.00011 -0.00003 0.00010 0.00002 0.00020 0.00003 -0.00009 0.00062 0.00003 0.00000 -0.00010 0.00321 -0.00386 -0.00133 -0.00263 0.00415 0.00004 -0.00064 0.00067 -0.00394 0.00123 0.00267 0.00020 -0.00009 0.00090 -0.00031 0.00001 -0.00252 -0.00261 0.00047 0.00001 -0.00045 0.00069 -0.00023 -0.00167 0.00304 0.00088 0.00144 0.00083 0.00688 -0.00038 -0.00393 -0.00473 0.00059 -0.00084 -0.00020 -0.00044 -0.00019 -0.00124 0.00116 -0.00036 -0.00079 0.00262 -0.00299 -0.00064 -0.00051 -0.00089 -0.00065 -0.00042 -0.00250 0.00134 -0.00060 0.00271 -0.00095 0.00122 0.00033 0.00060 -0.00014 0.00592 0.00581 0.00286 0.00276 -0.00051 -0.00062 -0.00091 0.00149 -0.00801 -0.00024 0.00216 -0.00733 -0.00252 -0.00012 -0.00961 0.00126 0.00128 0.00572 0.00575 0.00664 0.00666 -0.00237 -0.00263 0.00141 0.00115 -0.00117 -0.00143 0.00724 0.00701 0.00855 0.00831 0.00679 0.00655 -0.00674 -0.00600 -0.00983 -0.00177 -0.00102 -0.00485 -0.00418 -0.00344 -0.00727 -0.00609 -0.00515 -0.00717 -0.00622 -0.00612 -0.00398 -0.00517 -0.00303 -0.00311 -0.00260 -0.00350 -0.00298 0.00698 0.00588 0.00905 0.00795 0.00652 0.00063 0.00867 0.00954 0.00364 0.01168 1.82472 1.86801 3.36369 3.29729 3.30627 1.97210 2.79326 1.82573 1.82428 1.85903 1.82358 3.42143 3.30024 3.37396 1.92867 1.92761 2.94435 2.94711 1.82574 3.35271 1.85894 1.85891 1.85326 1.82552 1.86287 1.82424 1.86094 3.34170 1.82537 1.86533 1.85550 2.05560 2.02256 1.76891 1.85583 1.87756 1.86694 1.79976 1.95091 2.17206 2.11579 1.52454 1.87695 1.87033 1.87956 1.82698 1.93161 1.91620 1.90974 1.81492 1.85681 1.94724 1.72149 1.83851 1.91865 1.85664 1.84134 2.06302 1.73441 1.79137 1.85648 2.08490 1.89908 1.93387 1.83434 1.84317 2.97841 3.10544 2.90662 3.13457 3.09237 3.14547 2.89969 3.05953 2.98962 3.00603 2.95083 3.03344 3.16625 3.00900 3.09669 3.09413 3.16746 3.05282 3.08818 2.94945 3.16726 3.15860 0.42963 2.34227 -1.73204 0.18059 2.63479 -1.73575 -2.25260 -0.11882 2.22045 -0.24323 1.89055 -2.05337 1.66702 -2.48238 -0.14312 -2.89966 1.35797 1.30318 -0.72238 -0.56013 -2.58569 -0.27174 1.71274 -2.39068 -0.40619 1.67117 -2.62753 0.17917 2.19410 2.40417 -1.86408 -1.61475 0.40018 0.53776 2.50639 -1.85114 -1.78916 0.17947 2.10513 2.94463 -1.36992 0.55574 3.01812 1.04424 1.01449 -0.95939 -2.63855 -0.65261 -0.63540 1.35055 2.96716 0.98317 0.96753 -1.01646 2.23667 -2.09598 0.23260 2.18313 -1.01253 2.94742 0.78523 -3.00772 0.95223 -1.20996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.035681 0.008599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.059206e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.6354477389 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) -0.0246722858 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965592 0.000000 0.988453 1.563886 0.000000 3.994927 4.868907 4.303266 0.000000 6.437076 6.900329 7.197045 4.136455 0.000000 3.252120 3.532513 2.288875 5.916624 9.212354 0.000000 3.774201 4.561216 3.282915 3.972082 7.281668 3.273761 0.000000 3.319661 4.083187 3.061798 3.589123 6.508005 3.599707 0.983742 0.000000 4.036475 4.929709 4.215014 1.043962 4.967260 5.711392 4.131873 3.956123 0.000000 4.065825 5.012707 4.006126 1.665140 5.792079 5.131936 3.434330 3.474947 1.020365 0.000000 4.631369 5.356798 4.127718 4.711248 7.819079 3.785564 0.964979 1.566183 4.940290 4.215278 0.000000 3.370190 4.195544 3.631765 1.660996 5.151542 5.339173 4.348295 4.122305 1.020022 1.646927 5.248685 0.000000 5.541449 5.992347 6.326892 3.524218 0.966090 8.403283 6.694822 5.920612 4.312941 5.166436 7.311220 4.363453 0.000000 5.729419 6.178914 6.517400 3.599989 1.529790 8.646122 7.113991 6.410412 4.201788 5.151474 7.801333 4.174456 0.966108 0.000000 4.334518 5.109029 4.775333 1.477143 3.227592 6.432009 4.146207 3.500059 2.520519 2.975827 4.717827 2.977646 2.756895 3.211442 0.000000 4.612107 5.274228 5.213749 2.030577 2.299438 7.073029 5.027511 4.312924 3.005605 3.677933 5.621464 3.286900 1.773275 2.290431 0.983772 0.000000 2.726850 3.232140 1.750259 5.017069 8.463488 0.965346 2.770461 3.089339 4.761784 4.184020 3.467941 4.401978 7.653033 7.850912 5.640449 6.292969 0.000000 2.981019 3.628590 2.130281 4.629641 8.105439 1.547525 1.811214 2.249283 4.496332 3.832222 2.490058 4.333220 7.362053 7.642021 5.127953 5.872506 0.980653 0.000000 4.562190 5.505043 4.169248 3.036039 7.117526 4.551921 2.730001 3.203708 2.578864 1.559164 3.354506 3.057625 6.533987 6.623631 4.043054 4.903920 3.690466 3.184565 0.000000 4.592488 5.481653 4.069513 3.703075 7.834309 4.202539 3.132889 3.714273 3.060449 2.096605 3.786416 3.297898 7.186234 7.204251 4.827571 5.632745 3.358467 3.056393 0.966012 0.000000 4.141788 5.066199 3.689331 3.188654 7.101556 3.937983 1.747163 2.300778 2.995209 2.064044 2.393382 3.382524 6.510051 6.728004 3.906899 4.818075 3.145401 2.454290 0.985680 1.553087 0.000000 2.745447 3.361515 3.044405 3.277027 5.195369 4.464962 2.746750 1.785443 3.925133 3.901997 3.295699 3.900941 4.560761 5.143413 2.740270 3.233193 3.955165 3.434925 4.305364 4.850776 3.626745 0.000000 3.265516 3.662396 3.611298 4.136323 5.400747 4.905917 3.364639 2.396731 4.849612 4.859622 3.726448 4.806749 4.837131 5.526998 3.370832 3.719255 4.552264 4.048407 5.218567 5.762588 4.483809 0.965329 0.000000 1.779184 2.385238 2.199857 3.389017 5.486186 3.933106 2.991630 2.174308 3.850454 3.870649 3.701819 3.576585 4.725176 5.178796 3.178763 3.560175 3.415330 3.122612 4.349067 4.726343 3.736499 0.984815 1.561489 0.000000 2.725076 3.300141 3.145501 3.020165 5.714260 5.100218 5.034201 4.746805 2.578181 3.054451 5.991401 1.559529 4.801640 4.536740 4.028150 4.118644 4.266128 4.511803 4.194526 4.176165 4.377640 4.268984 5.056834 3.614640 0.000000 3.165489 3.665895 3.369803 3.729429 6.624821 5.046642 5.395424 5.260258 3.075731 3.375798 6.357683 2.105581 5.724093 5.395555 4.876432 5.030164 4.234262 4.627847 4.318357 4.087329 4.601794 5.015591 5.821744 4.315830 0.965930 0.000000 1.743915 2.335702 2.235263 3.224374 5.889835 4.336431 4.495252 4.149551 2.976569 3.273184 5.447548 2.052070 4.955792 4.864694 4.007755 4.167662 3.568251 3.846906 4.198782 4.185585 4.161451 3.618677 4.350234 2.838325 0.987087 1.555868 0.000000 3.663015 4.403344 4.099392 1.962334 3.746108 5.735278 3.550157 2.766343 2.903848 3.182513 4.126043 3.160607 3.187242 3.745784 0.983713 1.575292 5.019742 4.493271 4.042858 4.774004 3.688444 1.768026 2.397501 2.287826 3.973170 4.830275 3.712156 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:.8558,-2.1199,-.4896;.9519,-3.0183,-.83;1.7718,-1.7792,-.3421;-1.3556,.9467,.801;-5.1081,.2817,-.8073;3.9786,-1.2156,-.569;2.081,1.39,-1.1409;1.3144,.9757,-1.5974;-.8555,.8031,1.7061;.0553,1.2566,1.6293;2.452,2.0415,-1.7484;-.6943,-.1992,1.8053;-4.3729,-.2852,-.5399;-4.5929,-.5645,.3584;-2.009,1.133,-.5106;-2.8508,.6244,-.5346;3.2414,-.8754,-.0469;2.9845,-.0331,-.4784;1.4286,1.9717,1.4454;2.1013,1.5406,1.9883;1.7006,1.8092,.5121;-.0732,-.0557,-2.0432;-.1932,-.2792,-2.9746;.1945,-.888,-1.5899;-.4763,-1.7425,1.8576;.1136,-1.9807,2.5845;.018,-1.9613,1.0317;-1.3997,.6912,-1.1441; 0.8863779 0.4828193 0.4735936 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= 2.06D-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 -688.768807553788 -688.768807554 1 6.863565036832e+02 -2.825816164010e+03 8.450677677863e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.64D+01 1.26D+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= 9.58D-01 1.26D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.26D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.98D-05 4.62D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.40D-08 1.70D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.13D-11 4.74D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.50D-14 2.34D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 2.53D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.802 1.533 94.094 1.577 -1.532 95.141 90.587 0.530 87.538 1.431 -1.811 89.819 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12062.800S Tue Aug 1 23:56:06 2023 -19.17051 -19.14093 -19.13679 -19.13678 -19.13667 -19.13664 -19.13631 -19.12947 -19.12706 -1.07561 -1.03685 -1.03101 -1.03072 -1.02428 -1.01857 -1.01705 -1.00906 -1.00627 -0.57204 -0.56747 -0.55830 -0.54647 -0.54454 -0.54313 -0.54189 -0.53978 -0.53838 -0.53156 -0.44385 -0.44002 -0.42515 -0.42131 -0.40783 -0.40745 -0.39690 -0.39281 -0.38324 -0.34011 -0.33772 -0.33743 -0.33624 -0.33556 -0.33258 -0.33125 -0.32625 -0.00065 0.02680 0.04264 0.04503 0.05784 0.07595 0.08640 0.09179 0.09887 0.10597 0.12042 0.12748 0.12774 0.13520 0.14278 0.14365 0.14954 0.15587 0.15987 0.16682 0.17104 0.18225 0.18904 0.19218 0.19609 0.20690 0.21072 0.21718 0.22381 0.23410 0.23853 0.24031 0.24711 0.25631 0.25999 0.26365 0.26820 0.27314 0.27653 0.28207 0.28770 0.29360 0.30549 0.30927 0.31038 0.32885 0.34308 0.34900 0.35625 0.36704 0.41663 0.42622 0.44315 0.45674 0.47084 0.48511 0.50021 0.50846 0.52247 0.52487 0.53533 0.54712 0.55136 0.56915 0.58475 0.58960 0.59306 0.61187 0.61750 0.63008 0.63258 0.65533 0.66919 0.67714 0.92333 0.93380 0.93595 0.95158 0.95810 0.96463 0.97231 0.99315 0.99696 1.00982 1.01774 1.02607 1.03106 1.03912 1.04460 1.06019 1.06671 1.07111 1.07628 1.08100 1.09354 1.09480 1.10458 1.10878 1.13509 1.14678 1.16107 1.18356 1.20235 1.23333 1.25213 1.26073 1.27195 1.27958 1.28957 1.29514 1.30898 1.32909 1.33168 1.34442 1.35359 1.36928 1.38030 1.38498 1.40294 1.41020 1.42824 1.43485 1.45234 1.48091 1.49582 1.52953 1.53561 1.56470 1.58246 1.59369 1.60520 1.61243 1.62193 1.62466 1.64071 1.65768 1.66685 1.68573 1.69492 1.70886 1.74517 1.76882 1.78130 1.79024 1.84404 1.85342 1.88686 1.96954 2.00844 2.01962 2.02818 2.03616 2.03983 2.05184 2.08583 2.19636 2.21643 2.23445 2.26674 2.29857 2.30495 2.33217 2.34635 2.38221 2.38387 2.41655 2.43372 2.54713 2.55487 2.56654 2.58133 2.59583 2.60687 2.62100 2.63076 2.68712 2.69879 2.70461 2.72102 2.75280 2.77713 2.77986 2.81307 2.82315 2.85628 2.87070 3.06267 3.08430 3.09611 3.09893 3.10775 3.11091 3.12059 3.12225 3.13331 3.14028 3.15956 3.16191 3.17291 3.18409 3.19283 3.20570 3.27714 3.28008 3.28484 3.29498 3.30365 3.30643 3.30905 3.31924 3.32706 3.35426 3.51875 3.65958 3.67299 3.69615 3.69945 3.70765 3.72080 3.72490 3.74978 3.85606 3.87643 3.88218 3.89998 3.91069 3.91512 3.92280 3.93223 3.93710 3.94525 4.95228 4.96921 4.98859 4.99111 5.00354 5.01655 5.04248 5.06675 5.14331 5.36127 5.37026 5.37819 5.38938 5.42887 5.45482 5.47607 5.48034 5.59300 5.62859 5.64214 5.65373 5.66093 5.67773 5.68156 5.71983 5.73418 5.77701 49.84643 49.86060 49.87957 49.89915 49.90585 49.91860 49.92772 49.93289 49.95637 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 -0.726605 0.343918 0.422391 0.507566 0.328645 0.328984 -0.739365 0.389882 -0.692732 0.512921 0.354079 0.501527 -0.645841 0.324753 -0.831771 0.454386 -0.730362 0.403777 -0.712366 0.317197 0.418401 -0.691543 0.351390 0.372610 -0.729070 0.329719 0.422474 0.415037 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 0.039704 0.004595 0.829282 0.007557 0.037652 0.002398 0.023233 0.032456 0.023124 1.00000 1.09336621e+00 -1.56911004e+00 -1.45042404e+00 9.78015745e+01 1.53336105e+00 9.40936113e+01 1.57714451e+00 -1.53195549e+00 9.51409118e+01 -11.7930 -0.0006 0.0005 0.0010 8.6881 14.1603 21.8951 29.6271 36.3581 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 19.7609 29.4485 36.2345 40.9927 50.3519 60.6794 70.8908 86.6099 95.5737 107.7355 118.4879 179.4898 185.4260 195.0439 203.3914 216.0936 239.3314 239.6306 243.6955 248.8401 258.8440 261.4034 288.6584 294.4047 304.7612 307.6186 321.2614 334.7312 338.1984 355.7974 394.4036 441.4610 446.0548 492.8805 503.1990 514.8300 616.2765 629.8024 707.0429 716.3773 759.1749 774.7622 794.4441 814.1933 865.6035 896.1627 982.9308 1059.7703 1361.8416 1591.4418 1597.2051 1607.2893 1608.8083 1613.7843 1626.0063 1632.6024 1639.4225 1731.0629 1741.9272 2278.9613 2666.6883 2815.5222 3300.8363 3350.7925 3373.0211 3404.9681 3413.0469 3423.6590 3461.6979 3503.9497 3779.4269 3818.1682 3818.3213 3824.9608 3827.5636 3830.1993 3838.2430 3857.6117 5.1996 4.9915 5.5776 4.8013 5.9771 4.9298 4.7607 5.7818 4.6137 1.1400 5.9802 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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 -688.7688076 7.716E-9 2.497E-5 0.2311925 0.2544237 -688.5143839 -688.5134397 -688.5906612 12.9558165,-1.8433778,-11.1124387,4.6107361,-8.7877275,-2.3170479 C01 [X(H19O9)] -1.7755884 -1.1271684 -1.1567467 -0.9367949 0.0111063 0.1780321 0.0099173 -1.1561162 0.062087 0.142146 0.0598302 -1.0315953 0.3104833 -0.0188444 -0.0572919 -0.0073094 0.4124065 -0.0069479 0.0014911 -0.0041493 0.3883882 0.5596514 -0.0187598 -0.3505535 -0.0292108 0.4145223 0.0119561 -0.3816544 0.0067933 0.8961255 0.6799535 -0.5352963 -0.1715524 -0.5573989 1.427274 0.3585283 -0.1692486 0.3463161 0.4513862 0.3028859 -0.0037492 0.000751 -0.0469134 0.3991839 0.0196206 0.007774 0.0147625 0.4350772 0.3670745 -0.0367488 -0.0136614 -0.0812847 0.336264 0.0297777 0.0183115 0.0465931 0.4047338 -1.0301162 -0.0127593 0.0015458 0.0023045 -0.9334397 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-0.000025578 -0.000006519 -0.000020679 -0.000022560 0.000014185 -0.000019546 0.000038467 -0.000004403 -0.000005074 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:-1.7146,-.0817,-1.5889;-2.219,-.2401,-2.397;-2.376,-.0154,-.8573;1.7047,.6083,.3583;4.6559,-.7913,-2.1798;-4.1255,-.376,.5737;-1.3305,-1.4253,1.917;-.8589,-1.7819,1.1308;1.2626,1.5177,.6181;.6382,1.3419,1.4058;-1.425,-2.1536,2.543;.6882,1.8099,-.1725;3.7697,-.4269,-2.3033;3.9135,.5115,-2.4828;2.2718,-.7062,-.0058;2.8026,-.6193,-.8295;-3.2763,.0781,.6407;-2.7113,-.5073,1.1881;-.2947,1.0041,2.6085;-1.0446,1.6128,2.6266;-.6806,.1176,2.4167;-.0992,-1.9991,-.4703;-.1601,-2.8668,-.8888;-.6679,-1.3944,-1.0001;-.177,2.1618,-1.4214;-.7544,2.914,-1.2372;-.7786,1.389,-1.5445;1.4845,-1.248,-.2388; 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:-1.7146,-.0817,-1.5889;-2.219,-.2401,-2.397;-2.376,-.0154,-.8573;1.7047,.6083,.3583;4.6559,-.7913,-2.1798;-4.1255,-.376,.5737;-1.3305,-1.4253,1.917;-.8589,-1.7819,1.1308;1.2626,1.5177,.6181;.6382,1.3419,1.4058;-1.425,-2.1536,2.543;.6882,1.8099,-.1725;3.7697,-.4269,-2.3033;3.9135,.5115,-2.4828;2.2718,-.7062,-.0058;2.8026,-.6193,-.8295;-3.2763,.0781,.6407;-2.7113,-.5073,1.1881;-.2947,1.0041,2.6085;-1.0446,1.6128,2.6266;-.6806,.1176,2.4167;-.0992,-1.9991,-.4703;-.1601,-2.8668,-.8888;-.6679,-1.3944,-1.0001;-.177,2.1618,-1.4214;-.7544,2.914,-1.2372;-.7786,1.389,-1.5445;1.4845,-1.248,-.2388; 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/ CONF77 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.6354477389 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) -0.0246722858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965592 0.000000 0.988453 1.563886 0.000000 3.994927 4.868907 4.303266 0.000000 6.437076 6.900329 7.197045 4.136455 0.000000 3.252120 3.532513 2.288875 5.916624 9.212354 0.000000 3.774201 4.561216 3.282915 3.972082 7.281668 3.273761 0.000000 3.319661 4.083187 3.061798 3.589123 6.508005 3.599707 0.983742 0.000000 4.036475 4.929709 4.215014 1.043962 4.967260 5.711392 4.131873 3.956123 0.000000 4.065825 5.012707 4.006126 1.665140 5.792079 5.131936 3.434330 3.474947 1.020365 0.000000 4.631369 5.356798 4.127718 4.711248 7.819079 3.785564 0.964979 1.566183 4.940290 4.215278 0.000000 3.370190 4.195544 3.631765 1.660996 5.151542 5.339173 4.348295 4.122305 1.020022 1.646927 5.248685 0.000000 5.541449 5.992347 6.326892 3.524218 0.966090 8.403283 6.694822 5.920612 4.312941 5.166436 7.311220 4.363453 0.000000 5.729419 6.178914 6.517400 3.599989 1.529790 8.646122 7.113991 6.410412 4.201788 5.151474 7.801333 4.174456 0.966108 0.000000 4.334518 5.109029 4.775333 1.477143 3.227592 6.432009 4.146207 3.500059 2.520519 2.975827 4.717827 2.977646 2.756895 3.211442 0.000000 4.612107 5.274228 5.213749 2.030577 2.299438 7.073029 5.027511 4.312924 3.005605 3.677933 5.621464 3.286900 1.773275 2.290431 0.983772 0.000000 2.726850 3.232140 1.750259 5.017069 8.463488 0.965346 2.770461 3.089339 4.761784 4.184020 3.467941 4.401978 7.653033 7.850912 5.640449 6.292969 0.000000 2.981019 3.628590 2.130281 4.629641 8.105439 1.547525 1.811214 2.249283 4.496332 3.832222 2.490058 4.333220 7.362053 7.642021 5.127953 5.872506 0.980653 0.000000 4.562190 5.505043 4.169248 3.036039 7.117526 4.551921 2.730001 3.203708 2.578864 1.559164 3.354506 3.057625 6.533987 6.623631 4.043054 4.903920 3.690466 3.184565 0.000000 4.592488 5.481653 4.069513 3.703075 7.834309 4.202539 3.132889 3.714273 3.060449 2.096605 3.786416 3.297898 7.186234 7.204251 4.827571 5.632745 3.358467 3.056393 0.966012 0.000000 4.141788 5.066199 3.689331 3.188654 7.101556 3.937983 1.747163 2.300778 2.995209 2.064044 2.393382 3.382524 6.510051 6.728004 3.906899 4.818075 3.145401 2.454290 0.985680 1.553087 0.000000 2.745447 3.361515 3.044405 3.277027 5.195369 4.464962 2.746750 1.785443 3.925133 3.901997 3.295699 3.900941 4.560761 5.143413 2.740270 3.233193 3.955165 3.434925 4.305364 4.850776 3.626745 0.000000 3.265516 3.662396 3.611298 4.136323 5.400747 4.905917 3.364639 2.396731 4.849612 4.859622 3.726448 4.806749 4.837131 5.526998 3.370832 3.719255 4.552264 4.048407 5.218567 5.762588 4.483809 0.965329 0.000000 1.779184 2.385238 2.199857 3.389017 5.486186 3.933106 2.991630 2.174308 3.850454 3.870649 3.701819 3.576585 4.725176 5.178796 3.178763 3.560175 3.415330 3.122612 4.349067 4.726343 3.736499 0.984815 1.561489 0.000000 2.725076 3.300141 3.145501 3.020165 5.714260 5.100218 5.034201 4.746805 2.578181 3.054451 5.991401 1.559529 4.801640 4.536740 4.028150 4.118644 4.266128 4.511803 4.194526 4.176165 4.377640 4.268984 5.056834 3.614640 0.000000 3.165489 3.665895 3.369803 3.729429 6.624821 5.046642 5.395424 5.260258 3.075731 3.375798 6.357683 2.105581 5.724093 5.395555 4.876432 5.030164 4.234262 4.627847 4.318357 4.087329 4.601794 5.015591 5.821744 4.315830 0.965930 0.000000 1.743915 2.335702 2.235263 3.224374 5.889835 4.336431 4.495252 4.149551 2.976569 3.273184 5.447548 2.052070 4.955792 4.864694 4.007755 4.167662 3.568251 3.846906 4.198782 4.185585 4.161451 3.618677 4.350234 2.838325 0.987087 1.555868 0.000000 3.663015 4.403344 4.099392 1.962334 3.746108 5.735278 3.550157 2.766343 2.903848 3.182513 4.126043 3.160607 3.187242 3.745784 0.983713 1.575292 5.019742 4.493271 4.042858 4.774004 3.688444 1.768026 2.397501 2.287826 3.973170 4.830275 3.712156 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:.8558,-2.1199,-.4896;.9519,-3.0183,-.83;1.7718,-1.7792,-.3421;-1.3556,.9467,.801;-5.1081,.2817,-.8073;3.9786,-1.2156,-.569;2.081,1.39,-1.1409;1.3144,.9757,-1.5974;-.8555,.8031,1.7061;.0553,1.2566,1.6293;2.452,2.0415,-1.7484;-.6943,-.1992,1.8053;-4.3729,-.2852,-.5399;-4.5929,-.5645,.3584;-2.009,1.133,-.5106;-2.8508,.6244,-.5346;3.2414,-.8754,-.0469;2.9845,-.0331,-.4784;1.4286,1.9717,1.4454;2.1013,1.5406,1.9883;1.7006,1.8092,.5121;-.0732,-.0557,-2.0432;-.1932,-.2792,-2.9746;.1945,-.888,-1.5899;-.4763,-1.7425,1.8576;.1136,-1.9807,2.5845;.018,-1.9613,1.0317;-1.3997,.6912,-1.1441; 0.8863779 0.4828193 0.4735936 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= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768807553789 -688.768807553767 0.000000000022 -688.768807554 2 6.863565103219e+02 -2.825816173236e+03 8.450677703742e+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. PT240.600S Tue Aug 1 23:56:38 2023 -19.17051 -19.14093 -19.13679 -19.13678 -19.13667 -19.13664 -19.13631 -19.12947 -19.12706 -1.07561 -1.03685 -1.03101 -1.03072 -1.02428 -1.01857 -1.01705 -1.00906 -1.00627 -0.57204 -0.56747 -0.55830 -0.54647 -0.54454 -0.54313 -0.54189 -0.53978 -0.53838 -0.53156 -0.44385 -0.44002 -0.42515 -0.42131 -0.40783 -0.40745 -0.39690 -0.39281 -0.38324 -0.34011 -0.33772 -0.33743 -0.33624 -0.33556 -0.33258 -0.33125 -0.32625 -0.00065 0.02680 0.04264 0.04503 0.05784 0.07595 0.08640 0.09179 0.09887 0.10597 0.12042 0.12748 0.12774 0.13520 0.14278 0.14365 0.14954 0.15587 0.15987 0.16682 0.17104 0.18225 0.18904 0.19218 0.19609 0.20690 0.21072 0.21718 0.22381 0.23410 0.23853 0.24031 0.24711 0.25631 0.25999 0.26365 0.26820 0.27314 0.27653 0.28207 0.28770 0.29360 0.30549 0.30927 0.31038 0.32885 0.34308 0.34900 0.35625 0.36704 0.41663 0.42622 0.44315 0.45674 0.47084 0.48511 0.50021 0.50846 0.52247 0.52487 0.53533 0.54712 0.55136 0.56915 0.58475 0.58960 0.59306 0.61186 0.61750 0.63008 0.63258 0.65533 0.66919 0.67714 0.92333 0.93380 0.93595 0.95158 0.95810 0.96463 0.97231 0.99315 0.99696 1.00982 1.01774 1.02607 1.03106 1.03912 1.04460 1.06019 1.06671 1.07111 1.07628 1.08100 1.09354 1.09480 1.10458 1.10878 1.13509 1.14678 1.16107 1.18356 1.20235 1.23333 1.25213 1.26073 1.27195 1.27958 1.28957 1.29514 1.30898 1.32909 1.33168 1.34442 1.35359 1.36928 1.38030 1.38498 1.40294 1.41020 1.42824 1.43485 1.45234 1.48091 1.49582 1.52953 1.53561 1.56470 1.58246 1.59369 1.60520 1.61243 1.62193 1.62466 1.64071 1.65768 1.66685 1.68573 1.69492 1.70886 1.74517 1.76882 1.78130 1.79024 1.84404 1.85342 1.88686 1.96954 2.00844 2.01962 2.02818 2.03616 2.03983 2.05184 2.08583 2.19636 2.21643 2.23445 2.26674 2.29857 2.30495 2.33217 2.34635 2.38221 2.38387 2.41655 2.43372 2.54713 2.55487 2.56654 2.58133 2.59583 2.60687 2.62100 2.63076 2.68712 2.69879 2.70461 2.72102 2.75280 2.77713 2.77986 2.81307 2.82315 2.85628 2.87070 3.06267 3.08430 3.09611 3.09893 3.10775 3.11091 3.12059 3.12225 3.13331 3.14028 3.15956 3.16191 3.17291 3.18409 3.19283 3.20570 3.27714 3.28008 3.28484 3.29498 3.30365 3.30643 3.30905 3.31924 3.32706 3.35426 3.51875 3.65958 3.67299 3.69615 3.69945 3.70765 3.72080 3.72490 3.74978 3.85606 3.87643 3.88218 3.89998 3.91069 3.91512 3.92280 3.93223 3.93710 3.94525 4.95228 4.96921 4.98859 4.99111 5.00354 5.01655 5.04248 5.06675 5.14331 5.36127 5.37026 5.37818 5.38938 5.42887 5.45482 5.47607 5.48034 5.59300 5.62859 5.64214 5.65373 5.66093 5.67773 5.68156 5.71983 5.73418 5.77701 49.84643 49.86060 49.87957 49.89915 49.90585 49.91860 49.92772 49.93289 49.95637 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 -0.726605 0.343918 0.422391 0.507566 0.328644 0.328984 -0.739365 0.389882 -0.692732 0.512921 0.354079 0.501527 -0.645840 0.324753 -0.831771 0.454386 -0.730362 0.403777 -0.712366 0.317197 0.418401 -0.691543 0.351390 0.372609 -0.729071 0.329720 0.422475 0.415037 1.00000 2.7791 -3.9883 -3.6866 6.1009 -13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636 20.6305 -17.3449 -3.2855 -4.2555 -7.6396 -3.0636 -103.7532 -53.2997 -24.0791 40.1578 12.5190 -21.5873 26.1472 -11.9100 -24.6109 2.3528 -554.3160 -623.3651 -457.3185 -107.8086 -122.1497 -44.7045 -17.5911 28.3391 -42.3371 -369.9038 -346.8229 -190.7317 -26.5005 -45.5038 11.3758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7688076 RMSD=7.341e-09 Dipole=-1.7755903,-1.127169,-1.1567467 Quadrupole=12.9558114,-1.8433744,-11.112437,4.6107303,-8.7877256,-2.3170435 PG=C01 [X(H19O9)] 0 -1.7146327758 -0.0817389821 -1.5889455086 0 -2.2189734488 -0.2401382663 -2.3969790359 0 -2.3759500214 -0.015447707 -0.8573002966 0 1.7046599885 0.6082911019 0.3582933697 0 4.6558779772 -0.7912996472 -2.1797609182 0 -4.1255341457 -0.3760119171 0.5737471895 0 -1.3305203319 -1.4252827561 1.9170412331 0 -0.8588952074 -1.7819323525 1.1308351526 0 1.2626066147 1.5176522111 0.6181171181 0 0.6382134416 1.3419016136 1.4057652019 0 -1.4250290277 -2.1535540314 2.5430384916 0 0.6881566743 1.8099224979 -0.1724712788 0 3.7697313836 -0.4268626782 -2.3032946493 0 3.9134552307 0.5114810251 -2.4827924485 0 2.2718028821 -0.7061547684 -0.005757913 0 2.802638963 -0.6192849847 -0.829452932 0 -3.2763198141 0.0781306473 0.6406929062 0 -2.7112693861 -0.5072939857 1.1881200895 0 -0.2947226663 1.0041090075 2.6084784304 0 -1.044637846 1.6127792653 2.6265803609 0 -0.6806194119 0.1176085652 2.416736055 0 -0.0991849233 -1.99911449 -0.470251269 0 -0.1600971362 -2.8668462641 -0.8888092951 0 -0.6679286061 -1.3944460054 -1.000126919 0 -0.1769929781 2.1618355186 -1.4213920218 0 -0.7543515955 2.9140004243 -1.2372024599 0 -0.7785512326 1.3889814248 -1.5445385011 0 1.4845313129 -1.247989038 -0.2388028485 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:-1.7146,-.0817,-1.5889;-2.219,-.2401,-2.397;-2.376,-.0154,-.8573;1.7047,.6083,.3583;4.6559,-.7913,-2.1798;-4.1255,-.376,.5737;-1.3305,-1.4253,1.917;-.8589,-1.7819,1.1308;1.2626,1.5177,.6181;.6382,1.3419,1.4058;-1.425,-2.1536,2.543;.6882,1.8099,-.1725;3.7697,-.4269,-2.3033;3.9135,.5115,-2.4828;2.2718,-.7062,-.0058;2.8026,-.6193,-.8295;-3.2763,.0781,.6407;-2.7113,-.5073,1.1881;-.2947,1.0041,2.6085;-1.0446,1.6128,2.6266;-.6806,.1176,2.4167;-.0992,-1.9991,-.4703;-.1601,-2.8668,-.8888;-.6679,-1.3944,-1.0001;-.177,2.1618,-1.4214;-.7544,2.914,-1.2372;-.7786,1.389,-1.5445;1.4845,-1.248,-.2388; 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/ CONF77 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 605.6354477389 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) -0.0246722858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965592 0.000000 0.988453 1.563886 0.000000 3.994927 4.868907 4.303266 0.000000 6.437076 6.900329 7.197045 4.136455 0.000000 3.252120 3.532513 2.288875 5.916624 9.212354 0.000000 3.774201 4.561216 3.282915 3.972082 7.281668 3.273761 0.000000 3.319661 4.083187 3.061798 3.589123 6.508005 3.599707 0.983742 0.000000 4.036475 4.929709 4.215014 1.043962 4.967260 5.711392 4.131873 3.956123 0.000000 4.065825 5.012707 4.006126 1.665140 5.792079 5.131936 3.434330 3.474947 1.020365 0.000000 4.631369 5.356798 4.127718 4.711248 7.819079 3.785564 0.964979 1.566183 4.940290 4.215278 0.000000 3.370190 4.195544 3.631765 1.660996 5.151542 5.339173 4.348295 4.122305 1.020022 1.646927 5.248685 0.000000 5.541449 5.992347 6.326892 3.524218 0.966090 8.403283 6.694822 5.920612 4.312941 5.166436 7.311220 4.363453 0.000000 5.729419 6.178914 6.517400 3.599989 1.529790 8.646122 7.113991 6.410412 4.201788 5.151474 7.801333 4.174456 0.966108 0.000000 4.334518 5.109029 4.775333 1.477143 3.227592 6.432009 4.146207 3.500059 2.520519 2.975827 4.717827 2.977646 2.756895 3.211442 0.000000 4.612107 5.274228 5.213749 2.030577 2.299438 7.073029 5.027511 4.312924 3.005605 3.677933 5.621464 3.286900 1.773275 2.290431 0.983772 0.000000 2.726850 3.232140 1.750259 5.017069 8.463488 0.965346 2.770461 3.089339 4.761784 4.184020 3.467941 4.401978 7.653033 7.850912 5.640449 6.292969 0.000000 2.981019 3.628590 2.130281 4.629641 8.105439 1.547525 1.811214 2.249283 4.496332 3.832222 2.490058 4.333220 7.362053 7.642021 5.127953 5.872506 0.980653 0.000000 4.562190 5.505043 4.169248 3.036039 7.117526 4.551921 2.730001 3.203708 2.578864 1.559164 3.354506 3.057625 6.533987 6.623631 4.043054 4.903920 3.690466 3.184565 0.000000 4.592488 5.481653 4.069513 3.703075 7.834309 4.202539 3.132889 3.714273 3.060449 2.096605 3.786416 3.297898 7.186234 7.204251 4.827571 5.632745 3.358467 3.056393 0.966012 0.000000 4.141788 5.066199 3.689331 3.188654 7.101556 3.937983 1.747163 2.300778 2.995209 2.064044 2.393382 3.382524 6.510051 6.728004 3.906899 4.818075 3.145401 2.454290 0.985680 1.553087 0.000000 2.745447 3.361515 3.044405 3.277027 5.195369 4.464962 2.746750 1.785443 3.925133 3.901997 3.295699 3.900941 4.560761 5.143413 2.740270 3.233193 3.955165 3.434925 4.305364 4.850776 3.626745 0.000000 3.265516 3.662396 3.611298 4.136323 5.400747 4.905917 3.364639 2.396731 4.849612 4.859622 3.726448 4.806749 4.837131 5.526998 3.370832 3.719255 4.552264 4.048407 5.218567 5.762588 4.483809 0.965329 0.000000 1.779184 2.385238 2.199857 3.389017 5.486186 3.933106 2.991630 2.174308 3.850454 3.870649 3.701819 3.576585 4.725176 5.178796 3.178763 3.560175 3.415330 3.122612 4.349067 4.726343 3.736499 0.984815 1.561489 0.000000 2.725076 3.300141 3.145501 3.020165 5.714260 5.100218 5.034201 4.746805 2.578181 3.054451 5.991401 1.559529 4.801640 4.536740 4.028150 4.118644 4.266128 4.511803 4.194526 4.176165 4.377640 4.268984 5.056834 3.614640 0.000000 3.165489 3.665895 3.369803 3.729429 6.624821 5.046642 5.395424 5.260258 3.075731 3.375798 6.357683 2.105581 5.724093 5.395555 4.876432 5.030164 4.234262 4.627847 4.318357 4.087329 4.601794 5.015591 5.821744 4.315830 0.965930 0.000000 1.743915 2.335702 2.235263 3.224374 5.889835 4.336431 4.495252 4.149551 2.976569 3.273184 5.447548 2.052070 4.955792 4.864694 4.007755 4.167662 3.568251 3.846906 4.198782 4.185585 4.161451 3.618677 4.350234 2.838325 0.987087 1.555868 0.000000 3.663015 4.403344 4.099392 1.962334 3.746108 5.735278 3.550157 2.766343 2.903848 3.182513 4.126043 3.160607 3.187242 3.745784 0.983713 1.575292 5.019742 4.493271 4.042858 4.774004 3.688444 1.768026 2.397501 2.287826 3.973170 4.830275 3.712156 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:.8558,-2.1199,-.4896;.9519,-3.0183,-.83;1.7718,-1.7792,-.3421;-1.3556,.9467,.801;-5.1081,.2817,-.8073;3.9786,-1.2156,-.569;2.081,1.39,-1.1409;1.3144,.9757,-1.5974;-.8555,.8031,1.7061;.0553,1.2566,1.6293;2.452,2.0415,-1.7484;-.6943,-.1992,1.8053;-4.3729,-.2852,-.5399;-4.5929,-.5645,.3584;-2.009,1.133,-.5106;-2.8508,.6244,-.5346;3.2414,-.8754,-.0469;2.9845,-.0331,-.4784;1.4286,1.9717,1.4454;2.1013,1.5406,1.9883;1.7006,1.8092,.5121;-.0732,-.0557,-2.0432;-.1932,-.2792,-2.9746;.1945,-.888,-1.5899;-.4763,-1.7425,1.8576;.1136,-1.9807,2.5845;.018,-1.9613,1.0317;-1.3997,.6912,-1.1441; 0.8863779 0.4828193 0.4735936 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= 2.06D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.768807553789 -688.768807553764 0.000000000026 -688.768807554 2 6.863565103219e+02 -2.825816173236e+03 8.450677703742e+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. PT1501.200S Wed Aug 2 00:00:11 2023 -19.17051 -19.14093 -19.13679 -19.13678 -19.13667 -19.13664 -19.13631 -19.12947 -19.12706 -1.07561 -1.03685 -1.03101 -1.03072 -1.02428 -1.01857 -1.01705 -1.00906 -1.00627 -0.57204 -0.56747 -0.55830 -0.54647 -0.54454 -0.54313 -0.54189 -0.53978 -0.53838 -0.53156 -0.44385 -0.44002 -0.42515 -0.42131 -0.40783 -0.40745 -0.39690 -0.39281 -0.38324 -0.34011 -0.33772 -0.33743 -0.33624 -0.33556 -0.33258 -0.33125 -0.32625 -0.00065 0.02680 0.04264 0.04503 0.05784 0.07595 0.08640 0.09179 0.09887 0.10597 0.12042 0.12748 0.12774 0.13520 0.14278 0.14365 0.14954 0.15587 0.15987 0.16682 0.17104 0.18225 0.18904 0.19218 0.19609 0.20690 0.21072 0.21718 0.22381 0.23410 0.23853 0.24031 0.24711 0.25631 0.25999 0.26365 0.26820 0.27314 0.27653 0.28207 0.28770 0.29360 0.30549 0.30927 0.31038 0.32885 0.34308 0.34900 0.35625 0.36704 0.41663 0.42622 0.44315 0.45674 0.47084 0.48511 0.50021 0.50846 0.52247 0.52487 0.53533 0.54712 0.55136 0.56915 0.58475 0.58960 0.59306 0.61186 0.61750 0.63008 0.63258 0.65533 0.66919 0.67714 0.92333 0.93380 0.93595 0.95158 0.95810 0.96463 0.97231 0.99315 0.99696 1.00982 1.01774 1.02607 1.03106 1.03912 1.04460 1.06019 1.06671 1.07111 1.07628 1.08100 1.09354 1.09480 1.10458 1.10878 1.13509 1.14678 1.16107 1.18356 1.20235 1.23333 1.25213 1.26073 1.27195 1.27958 1.28957 1.29514 1.30898 1.32909 1.33168 1.34442 1.35359 1.36928 1.38030 1.38498 1.40294 1.41020 1.42824 1.43485 1.45234 1.48091 1.49582 1.52953 1.53561 1.56470 1.58246 1.59369 1.60520 1.61243 1.62193 1.62466 1.64071 1.65768 1.66685 1.68573 1.69492 1.70886 1.74517 1.76882 1.78130 1.79024 1.84404 1.85342 1.88686 1.96954 2.00844 2.01962 2.02818 2.03616 2.03983 2.05184 2.08583 2.19636 2.21643 2.23445 2.26674 2.29857 2.30495 2.33217 2.34635 2.38221 2.38387 2.41655 2.43372 2.54713 2.55487 2.56654 2.58133 2.59583 2.60687 2.62100 2.63076 2.68712 2.69879 2.70461 2.72102 2.75280 2.77713 2.77986 2.81307 2.82315 2.85628 2.87070 3.06267 3.08430 3.09611 3.09893 3.10775 3.11091 3.12059 3.12225 3.13331 3.14028 3.15956 3.16191 3.17291 3.18409 3.19283 3.20570 3.27714 3.28008 3.28484 3.29498 3.30365 3.30643 3.30905 3.31924 3.32706 3.35426 3.51875 3.65958 3.67299 3.69615 3.69945 3.70765 3.72080 3.72490 3.74978 3.85606 3.87643 3.88218 3.89998 3.91069 3.91512 3.92280 3.93223 3.93710 3.94525 4.95228 4.96921 4.98859 4.99111 5.00354 5.01655 5.04248 5.06675 5.14331 5.36127 5.37026 5.37818 5.38938 5.42887 5.45482 5.47607 5.48034 5.59300 5.62859 5.64214 5.65373 5.66093 5.67773 5.68156 5.71983 5.73418 5.77701 49.84643 49.86060 49.87957 49.89915 49.90585 49.91860 49.92772 49.93289 49.95637 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 -0.726605 0.343918 0.422391 0.507566 0.328644 0.328984 -0.739365 0.389882 -0.692732 0.512921 0.354079 0.501527 -0.645840 0.324753 -0.831771 0.454386 -0.730362 0.403777 -0.712366 0.317197 0.418401 -0.691543 0.351390 0.372609 -0.729071 0.329720 0.422475 0.415037 1.00000 2.7791 -3.9883 -3.6866 6.1009 -13.6366 -51.6120 -37.5526 -4.2555 -7.6396 -3.0636 20.6305 -17.3449 -3.2855 -4.2555 -7.6396 -3.0636 -103.7532 -53.2997 -24.0791 40.1578 12.5190 -21.5873 26.1472 -11.9100 -24.6109 2.3528 -554.3160 -623.3651 -457.3185 -107.8086 -122.1497 -44.7045 -17.5911 28.3391 -42.3371 -369.9038 -346.8229 -190.7317 -26.5005 -45.5038 11.3758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 02-Aug-2023 0 Wavefunction basicity/CONF77 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7688076 RMSD=7.341e-09 Dipole=-1.7755903,-1.127169,-1.1567467 Quadrupole=12.9558114,-1.8433744,-11.112437,4.6107303,-8.7877256,-2.3170435 PG=C01 [X(H19O9)] 0 -1.7146327758 -0.0817389821 -1.5889455086 0 -2.2189734488 -0.2401382663 -2.3969790359 0 -2.3759500214 -0.015447707 -0.8573002966 0 1.7046599885 0.6082911019 0.3582933697 0 4.6558779772 -0.7912996472 -2.1797609182 0 -4.1255341457 -0.3760119171 0.5737471895 0 -1.3305203319 -1.4252827561 1.9170412331 0 -0.8588952074 -1.7819323525 1.1308351526 0 1.2626066147 1.5176522111 0.6181171181 0 0.6382134416 1.3419016136 1.4057652019 0 -1.4250290277 -2.1535540314 2.5430384916 0 0.6881566743 1.8099224979 -0.1724712788 0 3.7697313836 -0.4268626782 -2.3032946493 0 3.9134552307 0.5114810251 -2.4827924485 0 2.2718028821 -0.7061547684 -0.005757913 0 2.802638963 -0.6192849847 -0.829452932 0 -3.2763198141 0.0781306473 0.6406929062 0 -2.7112693861 -0.5072939857 1.1881200895 0 -0.2947226663 1.0041090075 2.6084784304 0 -1.044637846 1.6127792653 2.6265803609 0 -0.6806194119 0.1176085652 2.416736055 0 -0.0991849233 -1.99911449 -0.470251269 0 -0.1600971362 -2.8668462641 -0.8888092951 0 -0.6679286061 -1.3944460054 -1.000126919 0 -0.1769929781 2.1618355186 -1.4213920218 0 -0.7543515955 2.9140004243 -1.2372024599 0 -0.7785512326 1.3889814248 -1.5445385011 0 1.4845313129 -1.247989038 -0.2388028485 Gaussian 16 2-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:-1.7146,-.0817,-1.5889;-2.219,-.2401,-2.397;-2.376,-.0154,-.8573;1.7047,.6083,.3583;4.6559,-.7913,-2.1798;-4.1255,-.376,.5737;-1.3305,-1.4253,1.917;-.8589,-1.7819,1.1308;1.2626,1.5177,.6181;.6382,1.3419,1.4058;-1.425,-2.1536,2.543;.6882,1.8099,-.1725;3.7697,-.4269,-2.3033;3.9135,.5115,-2.4828;2.2718,-.7062,-.0058;2.8026,-.6193,-.8295;-3.2763,.0781,.6407;-2.7113,-.5073,1.1881;-.2947,1.0041,2.6085;-1.0446,1.6128,2.6266;-.6806,.1176,2.4167;-.0992,-1.9991,-.4703;-.1601,-2.8668,-.8888;-.6679,-1.3944,-1.0001;-.177,2.1618,-1.4214;-.7544,2.914,-1.2372;-.7786,1.389,-1.5445;1.4845,-1.248,-.2388; 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/ CONF77 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 605.6354477389 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) -0.0246722858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965592 0.000000 0.988453 1.563886 0.000000 3.994927 4.868907 4.303266 0.000000 6.437076 6.900329 7.197045 4.136455 0.000000 3.252120 3.532513 2.288875 5.916624 9.212354 0.000000 3.774201 4.561216 3.282915 3.972082 7.281668 3.273761 0.000000 3.319661 4.083187 3.061798 3.589123 6.508005 3.599707 0.983742 0.000000 4.036475 4.929709 4.215014 1.043962 4.967260 5.711392 4.131873 3.956123 0.000000 4.065825 5.012707 4.006126 1.665140 5.792079 5.131936 3.434330 3.474947 1.020365 0.000000 4.631369 5.356798 4.127718 4.711248 7.819079 3.785564 0.964979 1.566183 4.940290 4.215278 0.000000 3.370190 4.195544 3.631765 1.660996 5.151542 5.339173 4.348295 4.122305 1.020022 1.646927 5.248685 0.000000 5.541449 5.992347 6.326892 3.524218 0.966090 8.403283 6.694822 5.920612 4.312941 5.166436 7.311220 4.363453 0.000000 5.729419 6.178914 6.517400 3.599989 1.529790 8.646122 7.113991 6.410412 4.201788 5.151474 7.801333 4.174456 0.966108 0.000000 4.334518 5.109029 4.775333 1.477143 3.227592 6.432009 4.146207 3.500059 2.520519 2.975827 4.717827 2.977646 2.756895 3.211442 0.000000 4.612107 5.274228 5.213749 2.030577 2.299438 7.073029 5.027511 4.312924 3.005605 3.677933 5.621464 3.286900 1.773275 2.290431 0.983772 0.000000 2.726850 3.232140 1.750259 5.017069 8.463488 0.965346 2.770461 3.089339 4.761784 4.184020 3.467941 4.401978 7.653033 7.850912 5.640449 6.292969 0.000000 2.981019 3.628590 2.130281 4.629641 8.105439 1.547525 1.811214 2.249283 4.496332 3.832222 2.490058 4.333220 7.362053 7.642021 5.127953 5.872506 0.980653 0.000000 4.562190 5.505043 4.169248 3.036039 7.117526 4.551921 2.730001 3.203708 2.578864 1.559164 3.354506 3.057625 6.533987 6.623631 4.043054 4.903920 3.690466 3.184565 0.000000 4.592488 5.481653 4.069513 3.703075 7.834309 4.202539 3.132889 3.714273 3.060449 2.096605 3.786416 3.297898 7.186234 7.204251 4.827571 5.632745 3.358467 3.056393 0.966012 0.000000 4.141788 5.066199 3.689331 3.188654 7.101556 3.937983 1.747163 2.300778 2.995209 2.064044 2.393382 3.382524 6.510051 6.728004 3.906899 4.818075 3.145401 2.454290 0.985680 1.553087 0.000000 2.745447 3.361515 3.044405 3.277027 5.195369 4.464962 2.746750 1.785443 3.925133 3.901997 3.295699 3.900941 4.560761 5.143413 2.740270 3.233193 3.955165 3.434925 4.305364 4.850776 3.626745 0.000000 3.265516 3.662396 3.611298 4.136323 5.400747 4.905917 3.364639 2.396731 4.849612 4.859622 3.726448 4.806749 4.837131 5.526998 3.370832 3.719255 4.552264 4.048407 5.218567 5.762588 4.483809 0.965329 0.000000 1.779184 2.385238 2.199857 3.389017 5.486186 3.933106 2.991630 2.174308 3.850454 3.870649 3.701819 3.576585 4.725176 5.178796 3.178763 3.560175 3.415330 3.122612 4.349067 4.726343 3.736499 0.984815 1.561489 0.000000 2.725076 3.300141 3.145501 3.020165 5.714260 5.100218 5.034201 4.746805 2.578181 3.054451 5.991401 1.559529 4.801640 4.536740 4.028150 4.118644 4.266128 4.511803 4.194526 4.176165 4.377640 4.268984 5.056834 3.614640 0.000000 3.165489 3.665895 3.369803 3.729429 6.624821 5.046642 5.395424 5.260258 3.075731 3.375798 6.357683 2.105581 5.724093 5.395555 4.876432 5.030164 4.234262 4.627847 4.318357 4.087329 4.601794 5.015591 5.821744 4.315830 0.965930 0.000000 1.743915 2.335702 2.235263 3.224374 5.889835 4.336431 4.495252 4.149551 2.976569 3.273184 5.447548 2.052070 4.955792 4.864694 4.007755 4.167662 3.568251 3.846906 4.198782 4.185585 4.161451 3.618677 4.350234 2.838325 0.987087 1.555868 0.000000 3.663015 4.403344 4.099392 1.962334 3.746108 5.735278 3.550157 2.766343 2.903848 3.182513 4.126043 3.160607 3.187242 3.745784 0.983713 1.575292 5.019742 4.493271 4.042858 4.774004 3.688444 1.768026 2.397501 2.287826 3.973170 4.830275 3.712156 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:.8558,-2.1199,-.4896;.9519,-3.0183,-.83;1.7718,-1.7792,-.3421;-1.3556,.9467,.801;-5.1081,.2817,-.8073;3.9786,-1.2156,-.569;2.081,1.39,-1.1409;1.3144,.9757,-1.5974;-.8555,.8031,1.7061;.0553,1.2566,1.6293;2.452,2.0415,-1.7484;-.6943,-.1992,1.8053;-4.3729,-.2852,-.5399;-4.5929,-.5645,.3584;-2.009,1.133,-.5106;-2.8508,.6244,-.5346;3.2414,-.8754,-.0469;2.9845,-.0331,-.4784;1.4286,1.9717,1.4454;2.1013,1.5406,1.9883;1.7006,1.8092,.5121;-.0732,-.0557,-2.0432;-.1932,-.2792,-2.9746;.1945,-.888,-1.5899;-.4763,-1.7425,1.8576;.1136,-1.9807,2.5845;.018,-1.9613,1.0317;-1.3997,.6912,-1.1441; 0.8863779 0.4828193 0.4735936 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= 1.09D-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= 569 566 569 569 569 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.776287234496 -688.793140257814 -0.016853023317 -688.793203557901 -0.000063300088 -688.793215959199 -0.000012401298 -688.793222365688 -0.000006406488 -688.793222415509 -0.000000049822 -688.793222444068 -0.000000028558 -688.793222444156 -0.000000000088 -688.793222444228 -0.000000000073 -688.793222444 9 6.862991846866e+02 -2.825912422515e+03 8.451969303972e+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. PT1760.500S Wed Aug 2 00:03:53 2023 -19.17010 -19.14063 -19.13659 -19.13654 -19.13647 -19.13644 -19.13617 -19.12928 -19.12701 -1.07474 -1.03607 -1.03003 -1.02988 -1.02338 -1.01759 -1.01618 -1.00812 -1.00536 -0.57109 -0.56655 -0.55738 -0.54550 -0.54357 -0.54215 -0.54076 -0.53887 -0.53746 -0.53059 -0.44383 -0.44003 -0.42516 -0.42146 -0.40811 -0.40771 -0.39699 -0.39306 -0.38338 -0.34039 -0.33805 -0.33776 -0.33653 -0.33578 -0.33275 -0.33155 -0.32648 -0.00180 0.02589 0.04084 0.04342 0.05618 0.07399 0.08486 0.09053 0.09723 0.10480 0.11924 0.12601 0.12687 0.13356 0.14163 0.14237 0.14834 0.15417 0.15828 0.16505 0.16936 0.18034 0.18697 0.19036 0.19338 0.20362 0.20650 0.21473 0.22085 0.22950 0.23517 0.23691 0.24223 0.25177 0.25679 0.26062 0.26489 0.26987 0.27359 0.27808 0.28220 0.28625 0.29911 0.30559 0.30821 0.32023 0.33313 0.33812 0.34219 0.35177 0.40391 0.40875 0.43406 0.44423 0.45814 0.47256 0.47836 0.48711 0.49294 0.49852 0.50003 0.50849 0.52068 0.53100 0.53778 0.54255 0.54276 0.54767 0.56374 0.57067 0.57461 0.58441 0.58867 0.60024 0.61328 0.62148 0.63459 0.64492 0.65636 0.66832 0.67524 0.69036 0.70081 0.71127 0.73212 0.74142 0.74897 0.75999 0.76379 0.78280 0.80078 0.80640 0.82394 0.82483 0.83257 0.83416 0.85339 0.86078 0.87113 0.87525 0.87835 0.88681 0.89197 0.89556 0.90269 0.91164 0.91960 0.92367 0.92724 0.93418 0.94427 0.95501 0.96407 0.96859 0.97261 0.98157 0.98856 1.00235 1.00748 1.01922 1.02235 1.02455 1.02862 1.04406 1.05591 1.06305 1.07267 1.07891 1.08373 1.09417 1.09864 1.10854 1.11012 1.12177 1.13312 1.13636 1.14362 1.15480 1.16136 1.16248 1.18252 1.18765 1.20277 1.20533 1.20770 1.21433 1.23090 1.23566 1.25099 1.26695 1.27257 1.28234 1.29636 1.30880 1.31413 1.32798 1.33570 1.34728 1.35499 1.38198 1.39005 1.40242 1.41111 1.42191 1.43546 1.44325 1.45326 1.48194 1.48984 1.51605 1.53514 1.54376 1.55017 1.55519 1.56150 1.56993 1.57946 1.59177 1.59750 1.61646 1.63094 1.63934 1.66278 1.67170 1.68672 1.70322 1.71696 1.72949 1.74097 1.76718 1.77924 1.80285 1.81148 1.81961 1.86138 1.89611 1.92051 1.94616 1.99973 2.01912 2.06165 2.08789 2.17105 2.19962 2.20988 2.24304 2.25617 2.28397 2.30974 2.33828 2.34878 2.36296 2.67254 2.70336 2.71023 2.73249 2.73875 2.76201 2.77465 2.78296 2.79512 2.80240 2.81154 2.83426 2.85082 2.86989 2.91919 2.92899 2.96770 2.97470 3.01244 3.10430 3.10804 3.12453 3.14098 3.14381 3.15787 3.16992 3.17845 3.21709 3.22835 3.23602 3.25253 3.26127 3.28003 3.29263 3.30164 3.31778 3.33264 3.33680 3.35716 3.36655 3.37232 3.37544 3.39113 3.39581 3.40381 3.41626 3.42355 3.42851 3.44922 3.45909 3.46056 3.47106 3.48189 3.48904 3.50856 3.51351 3.53017 3.53810 3.55222 3.56368 3.58569 3.59363 3.61114 3.62003 3.65935 3.76385 3.79432 3.82190 3.84460 3.86548 3.88263 3.89441 3.92910 3.98137 4.00572 4.01576 4.01859 4.02425 4.02850 4.04326 4.07219 4.08706 4.12871 4.14008 4.14801 4.16054 4.16492 4.18127 4.20720 4.22014 4.22680 4.23753 4.26942 4.30048 4.31227 4.33325 4.34934 4.38390 4.40026 4.42228 4.43107 4.44802 4.56184 4.61618 4.62873 4.64067 4.64545 4.65312 4.65622 4.66242 4.73260 4.76052 4.81750 4.83225 4.83673 4.85528 4.86431 4.87000 4.88677 4.90885 4.92557 5.02879 5.05262 5.06429 5.06661 5.10133 5.10446 5.12795 5.14797 5.15523 5.16819 5.17659 5.18675 5.19264 5.21998 5.22577 5.23293 5.26121 5.26587 5.27582 5.29655 5.29856 5.30795 5.31268 5.31835 5.33298 5.34883 5.36313 5.37655 5.38295 5.39044 5.40138 5.41078 5.42928 5.43037 5.43616 5.44431 5.45966 5.46967 5.47751 5.49684 5.52879 5.54338 5.54852 5.55936 5.56730 5.57678 5.58251 5.58554 5.58923 5.59947 5.60246 5.61252 5.63440 5.64715 5.65810 5.66810 5.69236 5.71246 5.72200 5.72474 5.74331 5.76230 5.77300 5.79023 5.81283 5.85391 5.86743 5.87173 5.89170 5.94917 5.96529 6.72973 6.76858 6.91964 6.92876 6.94559 6.96126 6.97421 6.98123 6.98852 6.99348 6.99909 7.00117 7.02046 7.03092 7.03580 7.06298 7.09590 7.10215 7.17671 14.36533 14.37032 14.37586 14.38077 14.38295 14.39159 14.39267 14.39912 14.40465 14.40768 14.41271 14.41437 14.42410 14.42817 14.43300 14.43484 14.43959 14.44099 14.44911 14.45610 14.46797 14.47264 14.48003 14.48648 14.50234 14.50856 14.50964 14.64099 14.66615 14.66879 14.67137 14.67464 14.68164 14.68636 14.69850 14.84512 14.88547 15.04031 15.04442 15.04647 15.04987 15.05536 15.05941 15.06682 15.06774 49.95518 49.99010 50.00538 50.01824 50.02349 50.03101 50.05627 50.06653 50.08698 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 -0.753437 0.298209 0.485502 0.648251 0.306525 0.297281 -0.734506 0.435573 -0.892384 0.627501 0.307869 0.609389 -0.623462 0.303441 -0.981750 0.506794 -0.774985 0.459072 -0.793952 0.294519 0.484923 -0.722306 0.305202 0.435461 -0.818783 0.300527 0.507655 0.481869 1.00000 2.5989 -3.8024 -3.4882 5.7775 -14.2215 -50.8685 -37.2396 -4.0164 -7.2638 -2.9485 19.8883 -16.7586 -3.1297 -4.0164 -7.2638 -2.9485 -100.7454 -51.1346 -22.7474 39.1230 11.9959 -20.9759 24.9281 -11.2748 -23.6440 2.2004 -582.5435 -618.2381 -455.2514 -107.1388 -115.1873 -42.8282 -15.3260 27.9403 -41.2814 -367.2518 -344.4351 -188.7545 -27.1004 -44.8244 12.0780 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 02-Aug-2023 0 Single Point basicity/ CONF77water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7932224 RMSD=4.658e-09 Dipole=-1.6741623,-1.0641489,-1.1097579 Quadrupole=12.4245367,-1.754142,-10.6703947,4.3957302,-8.5290612,-2.194705 PG=C01 [X(H19O9)] 0 -1.7146327758 -0.0817389821 -1.5889455086 0 -2.2189734488 -0.2401382663 -2.3969790359 0 -2.3759500214 -0.015447707 -0.8573002966 0 1.7046599885 0.6082911019 0.3582933697 0 4.6558779772 -0.7912996472 -2.1797609182 0 -4.1255341457 -0.3760119171 0.5737471895 0 -1.3305203319 -1.4252827561 1.9170412331 0 -0.8588952074 -1.7819323525 1.1308351526 0 1.2626066147 1.5176522111 0.6181171181 0 0.6382134416 1.3419016136 1.4057652019 0 -1.4250290277 -2.1535540314 2.5430384916 0 0.6881566743 1.8099224979 -0.1724712788 0 3.7697313836 -0.4268626782 -2.3032946493 0 3.9134552307 0.5114810251 -2.4827924485 0 2.2718028821 -0.7061547684 -0.005757913 0 2.802638963 -0.6192849847 -0.829452932 0 -3.2763198141 0.0781306473 0.6406929062 0 -2.7112693861 -0.5072939857 1.1881200895 0 -0.2947226663 1.0041090075 2.6084784304 0 -1.044637846 1.6127792653 2.6265803609 0 -0.6806194119 0.1176085652 2.416736055 0 -0.0991849233 -1.99911449 -0.470251269 0 -0.1600971362 -2.8668462641 -0.8888092951 0 -0.6679286061 -1.3944460054 -1.000126919 0 -0.1769929781 2.1618355186 -1.4213920218 0 -0.7543515955 2.9140004243 -1.2372024599 0 -0.7785512326 1.3889814248 -1.5445385011 0 1.4845313129 -1.247989038 -0.2388028485