Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF193 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:-.8647,-1.8302,-1.0122;-.9724,-1.3279,-1.8472;-1.0104,-2.7565,-1.2296;1.133,.5565,.0995;.6462,-1.2959,-.2873;-1.3618,-.321,2.2096;-2.3261,-.294,.708;-1.9002,-.9643,.1313;.8864,1.5798,.1141;-.0263,1.6743,-.3543;-3.2521,-.5501,.7684;.7453,1.823,1.1021;1.4025,-.8512,.1525;2.208,-1.0907,-.3624;3.6505,-1.5144,-1.2034;4.263,-.7839,-1.0701;-.7374,-.3082,2.9643;-.0296,-.9032,2.6925;-1.4053,1.7143,-.9782;-1.8859,1.112,-.3736;-1.3321,1.2035,-1.8063;-1.1646,-.1131,-3.1227;-1.9342,-.2453,-3.6863;-.4173,-.0394,-3.7257;.4744,2.0537,2.5782;1.3203,2.0103,3.0378;.0137,1.2069,2.8086;4.0281,-2.2388,-.6938; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228847/Gau-30248.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228847/" 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/ CONF193 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 14 15 15 17 17 19 19 21 22 22 25 25 2 3 5 8 22 9 13 13 7 17 8 11 20 10 12 19 25 14 15 16 28 18 27 20 21 22 23 24 26 27 0.9803 0.9626 1.759 1.7691 1.7719 1.0527 1.4343 0.9814 1.7847 0.9797 0.9814 0.9627 1.8278 1.0302 1.0272 1.514 1.5184 0.9855 1.7227 0.9625 0.9628 0.9638 1.6982 0.9795 0.9757 1.8693 0.9631 0.9631 0.9636 0.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 14 14 16 6 6 18 10 10 20 7 2 2 2 21 21 23 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 20 22 22 22 22 22 22 25 25 25 3 5 8 5 8 8 8 11 20 11 20 20 10 12 12 5 14 14 16 28 28 18 27 27 20 21 21 19 21 23 24 23 24 24 26 27 27 106.5049 106.8415 103.6226 121.0239 121.8977 95.0311 104.4534 117.5745 112.2954 105.8213 94.1961 118.257 106.876 105.9969 107.0921 106.4606 111.8852 106.5963 106.1745 104.7776 104.3736 104.0513 102.8795 101.5432 100.1526 105.5214 103.8099 163.0481 89.1808 114.4458 114.7752 115.9219 117.1706 105.3147 107.4719 100.3172 104.9878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 7 1 9 9 13 19 17 1 9 1 7 1 9 9 13 19 17 2 4 5 6 8 10 12 14 21 27 2 4 5 6 8 10 12 14 21 27 22 13 13 17 7 19 25 15 22 25 22 13 13 17 7 19 25 15 22 25 4 6 6 4 4 1 6 23 4 4 4 6 6 4 4 1 6 23 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.0302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.0653 172.9203 172.9249 166.9537 176.4458 174.7425 182.284 171.9641 171.6964 187.6835 180.5795 187.3149 180.2354 173.4903 176.8667 178.5812 180.0041 168.9371 178.3621 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 5 5 5 2 2 3 3 8 8 3 3 3 5 5 5 8 8 8 8 8 11 11 20 20 10 10 12 12 6 8 11 4 4 12 12 4 4 10 10 4 4 5 5 6 6 18 18 10 21 10 10 10 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 13 13 13 13 20 20 20 19 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 20 20 22 22 22 22 22 22 6 11 20 6 11 20 6 11 20 4 14 4 14 4 14 21 23 24 21 23 24 21 23 24 18 27 18 27 18 27 5 14 5 14 19 19 19 20 21 20 21 26 27 26 27 16 28 16 28 12 26 12 26 7 7 2 23 24 2 23 24 -140.7562 90.4702 -28.764 98.6822 -30.0913 -149.3256 -33.2482 -162.0217 78.744 50.3858 -68.3181 173.887 55.1831 -54.3646 -173.0684 161.6806 45.2087 -80.5043 -65.2242 178.3039 52.5909 31.655 -84.8169 149.4702 5.6927 109.737 122.985 -132.9707 -93.925 10.1193 0.0992 116.7995 113.0405 -130.2592 68.3814 -39.1103 -149.5846 57.6746 -49.2652 -54.2415 -161.1813 70.0588 -38.7102 -177.5679 73.6631 35.6889 145.4332 152.5449 -97.7107 -48.0855 -158.0188 58.4304 -51.5029 -41.9406 66.9622 66.1325 -179.0292 -49.3516 -35.8159 79.0224 -151.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 610.4428130377 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= 1.67D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 25 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00159 0.00194 0.00274 0.00317 0.00365 0.00465 0.00499 0.00786 0.00978 0.01031 0.01204 0.01402 0.01409 0.01829 0.02015 0.02106 0.02281 0.02417 0.02710 0.03177 0.03342 0.03529 0.03659 0.04018 0.04132 0.04357 0.04627 0.04688 0.04970 0.05045 0.05313 0.05450 0.05620 0.05848 0.06114 0.06157 0.06267 0.06542 0.06654 0.06875 0.07037 0.07129 0.07650 0.07823 0.07963 0.08449 0.08586 0.08925 0.09273 0.09507 0.09932 0.10147 0.10630 0.12099 0.12355 0.13798 0.14877 0.15655 0.36317 0.39371 0.41549 0.45726 0.47872 0.48147 0.49518 0.49794 0.50267 0.50667 0.51599 0.54622 0.54724 0.54832 0.54880 0.54909 0.54918 0.55167 0.56555 -3.54032372e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85498 1.82400 3.38229 3.34908 3.40062 1.96142 2.83152 1.85647 3.38014 1.85803 1.85954 1.82461 3.46323 1.94207 1.92762 2.90797 2.95108 1.85865 3.35238 1.82572 1.82566 1.82534 3.28665 1.85425 1.85099 3.46980 1.82629 1.82651 1.82501 1.87028 1.86067 1.83240 1.85208 2.09943 2.13068 1.65715 1.81781 2.03602 1.96117 1.85169 1.61972 2.09565 1.85265 1.86999 1.87087 1.85023 1.91968 1.84852 1.94382 1.93824 1.82807 1.82472 1.80178 1.83172 1.75337 1.84028 1.81911 2.85384 1.51147 2.04929 1.99532 2.06315 1.99912 1.84111 1.94723 1.73720 1.84950 2.93695 3.09333 3.07421 3.06063 2.88462 3.06693 3.03626 3.12473 3.00268 2.97972 3.24782 3.11390 3.27530 3.11642 3.03258 3.08578 3.14794 3.12601 3.02757 3.03914 -2.40124 1.65330 -0.45208 1.72387 -0.50477 -2.61015 -0.55703 -2.78568 1.39213 0.95058 -1.06312 3.05320 1.03951 -0.92309 -2.93679 2.79572 0.73055 -1.50658 -1.21714 3.00088 0.76375 0.47370 -1.59147 2.45458 0.08591 1.97828 2.13117 -2.25964 -1.63250 0.25988 -0.07413 1.91580 1.90535 -2.38790 1.09993 -0.75973 -2.68711 1.02558 -0.84849 -0.94320 -2.81728 1.36124 -0.57400 -2.97027 1.37768 0.44633 2.47891 2.43144 -1.81916 -0.88986 -2.88928 0.99260 -1.00682 -0.71994 1.18304 1.25711 -2.96720 -0.72775 -0.53974 1.51913 -2.52460 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00003 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00006 0.00001 -0.00001 -0.00007 0.00006 0.00002 -0.00007 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00010 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00015 0.00006 -0.00009 0.00004 -0.00009 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00004 0.00003 -0.00009 0.00012 -0.00001 -0.00002 -0.00002 -0.00009 -0.00007 0.00004 -0.00001 -0.00017 0.00014 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00011 0.00008 -0.00022 0.00003 0.00025 -0.00003 -0.00012 0.00003 0.00002 0.00012 0.00010 0.00011 0.00005 -0.00005 0.00005 0.00014 0.00020 0.00016 -0.00008 0.00006 -0.00005 -0.00006 -0.00011 0.00002 -0.00019 0.00001 0.00024 -0.00011 -0.00006 -0.00008 -0.00013 -0.00008 -0.00010 0.00004 0.00009 0.00007 0.00002 0.00007 0.00001 0.00007 -0.00005 0.00001 0.00015 0.00009 -0.00010 0.00019 0.00013 -0.00007 0.00013 0.00007 -0.00013 -0.00030 -0.00019 -0.00034 -0.00023 -0.00027 -0.00016 -0.00009 -0.00015 0.00001 -0.00004 0.00021 0.00025 0.00028 -0.00000 -0.00001 0.00006 0.00005 -0.00032 -0.00024 -0.00030 -0.00022 0.00038 0.00030 0.00035 0.00027 0.00018 -0.00007 0.00018 -0.00007 -0.00013 -0.00013 -0.00016 -0.00014 -0.00027 -0.00020 -0.00018 -0.00031 -0.00000 -0.00000 0.00016 0.00010 -0.00004 0.00002 -0.00006 -0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00005 -0.00001 0.00011 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00011 0.00002 -0.00006 -0.00001 -0.00006 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00000 -0.00012 -0.00007 -0.00004 0.00005 -0.00009 0.00007 -0.00000 -0.00000 0.00001 -0.00007 0.00002 -0.00004 0.00009 -0.00001 -0.00005 -0.00001 0.00007 0.00002 0.00002 -0.00026 -0.00008 -0.00004 0.00019 0.00004 0.00001 0.00005 -0.00008 0.00012 0.00010 -0.00007 0.00001 -0.00012 0.00008 -0.00002 0.00011 -0.00011 0.00012 0.00003 -0.00014 -0.00017 -0.00015 -0.00016 -0.00021 -0.00019 -0.00020 -0.00007 -0.00005 -0.00005 0.00001 0.00001 0.00012 0.00011 -0.00001 -0.00002 0.00010 0.00011 0.00003 0.00006 0.00007 -0.00001 -0.00001 0.00000 -0.00008 -0.00019 -0.00008 -0.00025 -0.00014 -0.00021 -0.00010 0.00011 0.00010 0.00001 0.00000 0.00004 0.00007 0.00007 0.00013 0.00012 0.00017 0.00015 0.00005 -0.00000 0.00000 -0.00005 -0.00010 -0.00023 -0.00013 -0.00027 0.00019 0.00006 0.00024 0.00011 -0.00013 -0.00013 0.00007 0.00006 -0.00004 0.00005 0.00004 -0.00006 0.00000 0.00001 0.00008 0.00016 0.00001 0.00004 -0.00009 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00006 0.00011 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00009 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00025 0.00008 -0.00015 0.00003 -0.00015 -0.00007 -0.00002 0.00005 -0.00002 -0.00003 0.00005 0.00000 -0.00011 0.00007 -0.00002 -0.00004 -0.00002 -0.00021 -0.00014 0.00000 0.00004 -0.00026 0.00021 0.00001 -0.00001 0.00001 -0.00010 0.00000 -0.00003 0.00020 0.00008 -0.00027 0.00002 0.00032 -0.00002 -0.00009 -0.00024 -0.00006 0.00007 0.00029 0.00015 0.00006 -0.00000 -0.00003 0.00026 0.00030 0.00010 -0.00007 -0.00006 0.00003 -0.00008 0.00000 -0.00009 -0.00007 0.00004 0.00010 -0.00027 -0.00021 -0.00023 -0.00034 -0.00027 -0.00030 -0.00003 0.00004 0.00001 0.00003 0.00008 0.00013 0.00018 -0.00006 -0.00001 0.00025 0.00020 -0.00007 0.00025 0.00021 -0.00007 0.00012 0.00007 -0.00020 -0.00049 -0.00027 -0.00059 -0.00037 -0.00048 -0.00026 0.00001 -0.00005 0.00002 -0.00004 0.00024 0.00032 0.00035 0.00013 0.00011 0.00022 0.00020 -0.00028 -0.00024 -0.00029 -0.00026 0.00029 0.00007 0.00022 0.00000 0.00037 -0.00001 0.00043 0.00004 -0.00026 -0.00026 -0.00009 -0.00009 -0.00031 -0.00014 -0.00015 -0.00037 1.85499 1.82401 3.38238 3.34924 3.40064 1.96146 2.83143 1.85647 3.38011 1.85804 1.85954 1.82462 3.46327 1.94208 1.92760 2.90792 2.95119 1.85866 3.35242 1.82572 1.82567 1.82535 3.28664 1.85425 1.85100 3.46972 1.82629 1.82651 1.82503 1.87030 1.86066 1.83265 1.85216 2.09928 2.13071 1.65700 1.81775 2.03600 1.96121 1.85167 1.61969 2.09570 1.85265 1.86987 1.87094 1.85021 1.91964 1.84850 1.94361 1.93810 1.82807 1.82476 1.80152 1.83193 1.75339 1.84027 1.81912 2.85374 1.51148 2.04926 1.99552 2.06322 1.99885 1.84113 1.94755 1.73718 1.84941 2.93671 3.09327 3.07428 3.06092 2.88477 3.06699 3.03625 3.12470 3.00294 2.98002 3.24792 3.11383 3.27524 3.11645 3.03250 3.08578 3.14785 3.12595 3.02762 3.03924 -2.40152 1.65309 -0.45231 1.72353 -0.50504 -2.61045 -0.55706 -2.78564 1.39215 0.95060 -1.06304 3.05333 1.03969 -0.92315 -2.93679 2.79597 0.73075 -1.50665 -1.21688 3.00108 0.76368 0.47382 -1.59140 2.45438 0.08542 1.97802 2.13057 -2.26001 -1.63298 0.25962 -0.07411 1.91576 1.90538 -2.38794 1.10017 -0.75941 -2.68676 1.02572 -0.84839 -0.94298 -2.81708 1.36096 -0.57424 -2.97056 1.37742 0.44661 2.47898 2.43166 -1.81916 -0.88949 -2.88929 0.99302 -1.00678 -0.72020 1.18278 1.25702 -2.96729 -0.72807 -0.53989 1.51899 -2.52498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001071 0.000212 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.639072e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 14 15 15 17 17 19 19 21 22 22 25 25 2 3 5 8 22 9 13 13 7 17 8 11 20 10 12 19 25 14 15 16 28 18 27 20 21 22 23 24 26 27 0.9816 0.9652 1.7898 1.7723 1.7995 1.0379 1.4984 0.9824 1.7887 0.9832 0.984 0.9655 1.8327 1.0277 1.0201 1.5388 1.5616 0.9836 1.774 0.9661 0.9661 0.9659 1.7392 0.9812 0.9795 1.8361 0.9664 0.9665 0.9658 0.9897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 14 14 16 6 6 18 10 10 20 7 2 2 2 21 21 23 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 20 22 22 22 22 22 22 25 25 25 3 5 8 5 8 8 8 11 20 11 20 20 10 12 12 5 14 14 16 28 28 18 27 27 20 21 21 19 21 23 24 23 24 24 26 27 27 106.6088 104.9889 106.1161 120.2883 122.0789 94.9477 104.153 116.6552 112.3665 106.094 92.8031 120.0719 106.1492 107.1425 107.193 106.0103 109.9894 105.9126 111.3727 111.0527 104.7406 104.5489 103.2346 104.95 100.461 105.4401 104.2271 163.5131 86.601 117.4158 114.3235 118.2096 114.5412 105.4876 111.5682 99.534 105.9685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 1 9 1 7 1 9 9 13 19 17 1 9 1 7 1 9 9 13 19 2 4 5 6 8 10 12 14 21 27 2 4 5 6 8 10 12 14 21 22 13 13 17 7 19 25 15 22 25 22 13 13 17 7 19 25 15 22 4 6 6 4 4 1 6 23 4 4 4 6 6 4 4 1 6 23 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2345 176.1391 175.3611 165.2767 175.7219 173.9647 179.0337 172.0409 170.7254 186.0867 178.4134 187.661 178.5576 173.7542 176.8019 180.3638 179.1075 173.4671 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 2 2 2 3 3 3 5 5 5 2 2 3 3 8 8 3 3 3 5 5 5 8 8 8 8 8 11 11 20 20 10 10 12 12 6 8 11 4 4 12 12 4 4 10 10 4 4 5 5 6 6 18 18 10 21 10 10 10 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 13 13 13 13 20 20 20 19 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 20 20 22 22 22 22 22 6 11 20 6 11 20 6 11 20 4 14 4 14 4 14 21 23 24 21 23 24 21 23 24 18 27 18 27 18 27 5 14 5 14 19 19 19 20 21 20 21 26 27 26 27 16 28 16 28 12 26 12 26 7 7 2 23 24 2 23 -137.5811 94.7271 -25.9021 98.7706 -28.9211 -149.5503 -31.9157 -159.6075 79.7634 54.4639 -60.9122 174.9356 59.5594 -52.8894 -168.2656 160.1829 41.8574 -86.3207 -69.7368 171.9377 43.7596 27.1408 -91.1847 140.6372 4.922 113.3473 122.107 -129.4677 -93.5355 14.8898 -4.2471 109.7675 109.1686 -136.8168 63.0214 -43.5296 -153.9598 58.7617 -48.6151 -54.0414 -161.4182 77.9932 -32.8877 -170.1838 78.9354 25.5728 142.0311 139.3114 -104.2303 -50.9853 -165.5435 56.8715 -57.6867 -41.2497 67.7831 72.0269 -170.008 -41.6972 -30.9251 87.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256607356 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:-.8647,-1.8302,-1.0122;-.9724,-1.3279,-1.8472;-1.0104,-2.7565,-1.2296;1.133,.5565,.0995;.6462,-1.2959,-.2873;-1.3618,-.321,2.2096;-2.3261,-.294,.708;-1.9002,-.9643,.1313;.8864,1.5798,.1141;-.0263,1.6743,-.3543;-3.2521,-.5501,.7684;.7453,1.823,1.1021;1.4025,-.8512,.1525;2.208,-1.0907,-.3624;3.6505,-1.5144,-1.2034;4.263,-.7839,-1.0701;-.7374,-.3082,2.9643;-.0296,-.9032,2.6925;-1.4052,1.7143,-.9782;-1.8859,1.112,-.3736;-1.3321,1.2035,-1.8063;-1.1646,-.1131,-3.1227;-1.9342,-.2453,-3.6863;-.4173,-.0394,-3.7257;.4744,2.0537,2.5782;1.3203,2.0103,3.0378;.0137,1.2069,2.8086;4.0281,-2.2388,-.6938; 0.000000 0.980319 0.000000 0.962576 1.556839 0.000000 3.305033 3.431226 4.163764 0.000000 1.758978 2.248157 2.401216 1.953965 0.000000 3.592310 4.197951 4.228845 3.383234 3.349138 0.000000 2.730300 3.070907 3.398406 3.613698 3.290720 1.784722 0.000000 1.769097 2.215325 2.419894 3.393270 2.601825 2.241157 0.981426 0.000000 3.995423 3.969484 4.920104 1.052692 2.913514 3.613661 3.766193 3.773372 0.000000 3.662920 3.483790 4.622377 1.673098 3.046076 3.512554 3.208057 3.272536 1.030249 0.000000 3.241774 3.555810 3.726369 4.571779 4.107043 2.388022 0.962688 1.550852 4.700231 4.076040 0.000000 4.517534 4.645083 5.430560 1.661128 3.415757 3.203564 3.751042 3.963593 1.027219 1.654894 4.660687 0.000000 2.730452 3.141035 3.370843 1.434284 0.981385 3.486249 3.810686 3.304722 2.485514 2.945572 4.704845 2.912871 0.000000 3.226558 3.517888 3.726274 2.020428 1.576963 4.466589 4.726294 4.139668 3.017451 3.554831 5.602096 3.573965 0.985499 0.000000 4.530350 4.671277 4.823713 3.510584 3.148483 6.180263 6.392386 5.735413 4.353182 4.940403 7.243251 4.989322 2.707736 1.722735 0.000000 5.233676 5.320592 5.632510 3.600210 3.735747 6.527504 6.842303 6.281783 4.288430 4.995281 7.740246 4.887547 3.111515 2.194992 0.962492 0.000000 4.259751 4.923981 4.863909 3.528905 3.669145 0.979654 2.759550 3.131840 3.784869 3.930554 3.347287 3.195018 3.574933 4.511548 6.170735 6.442518 0.000000 3.909207 4.655982 4.447450 3.194687 3.080587 1.532004 3.095690 3.172170 3.694960 3.990807 3.769826 3.249891 2.916359 3.791310 5.393927 5.709399 0.963769 0.000000 3.585667 3.193400 4.495290 2.990763 3.707747 3.782387 2.779363 2.941316 2.542246 1.514046 3.404313 2.994070 3.967880 4.615471 6.003035 6.195027 4.481131 4.713636 0.000000 3.179179 2.993192 4.057677 3.105790 3.495280 3.000173 1.827755 2.136912 2.853477 1.942797 2.435878 3.099403 3.865815 4.648810 6.183724 6.472085 3.805003 4.111959 0.979454 0.000000 3.170533 2.557183 4.014699 3.182346 3.531025 4.295579 3.090671 2.962531 2.958274 2.008714 3.659327 3.627412 3.941680 4.458720 5.707661 5.983036 5.039616 5.135565 0.975696 1.538682 0.000000 2.737185 1.771868 3.254999 4.013654 3.566124 5.339916 4.006981 3.443003 4.189167 3.486255 4.437290 5.024392 4.226259 4.466385 5.369598 5.841316 6.105066 5.977345 2.827735 3.094908 1.869327 0.000000 3.287276 2.340815 3.632468 4.937891 4.394946 5.924039 4.411985 3.884878 5.072467 4.292636 4.655553 5.863964 5.122213 5.377786 6.242214 6.748309 6.757715 6.689499 3.384300 3.580264 2.448654 0.963082 0.000000 3.281780 2.344612 3.736968 4.170252 3.812179 6.016564 4.833869 4.234551 4.366466 3.802112 5.338025 5.303600 4.360206 4.394226 5.008531 5.432459 6.703092 6.487702 3.405958 3.836561 2.462937 0.963068 1.531333 0.000000 5.456117 5.754370 6.312083 2.969728 4.411388 3.024347 4.105141 4.553512 2.542872 2.999077 4.893045 1.518401 3.896662 4.641051 6.092562 5.976239 2.682577 3.001728 4.036897 3.894998 4.817695 6.315157 7.094411 6.701951 0.000000 5.993902 6.345364 6.809255 3.283665 4.737281 3.648899 4.902441 5.260013 2.986947 3.665104 5.710733 2.027999 4.064522 4.686753 5.986773 5.774290 3.100799 3.229543 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3.87257 3.89222 3.89874 3.91184 3.91956 3.92975 3.93860 3.95194 3.97347 4.96390 4.98325 4.98602 5.00007 5.00793 5.01675 5.03575 5.06396 5.19308 5.37414 5.38345 5.39039 5.40946 5.41504 5.45575 5.47285 5.49178 5.59580 5.60872 5.65378 5.65679 5.66756 5.66984 5.71057 5.73806 5.76642 5.83204 49.85181 49.86306 49.87352 49.90022 49.91101 49.92564 49.93486 49.94288 49.98151 1-A. 9.7611 -0.6415 3.6268 10.4328 -44.1159 -10.8034 -55.1468 -9.3184 -0.6115 -7.6322 -7.4272 25.8853 -18.4581 -9.3184 -0.6115 -7.6322 98.6965 47.4275 35.7651 66.5805 -20.2473 -10.5162 39.9331 -2.7422 17.3691 22.9191 -1415.7085 -501.7507 -551.6477 -149.0033 0.1841 70.9171 -47.5016 27.2035 -42.5895 -110.2162 -303.1490 -225.8807 8.0859 -19.2733 -1.5717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.532308 4.024169 2.876660 3.228773 4.252960 1.982483 3.739802 4.605708 6.253350 6.388839 1.739218 2.196515 4.131826 3.766585 4.860600 6.244715 7.060211 6.599528 0.989708 1.561445 0.000000 5.010736 5.154362 5.180699 4.221296 3.679231 6.645472 6.962258 6.288279 5.080897 5.646055 7.799992 5.698920 3.238919 2.304727 0.966099 1.530273 6.617519 5.807990 6.665949 6.821570 6.317556 5.805096 6.612386 5.323363 6.817811 6.823465 6.683316 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2349,-1.1457,1.5333;1.7429,-1.533,.788;1.7366,-1.3335,2.3362;.011,1.1177,-.6527;.9132,.5459,1.0448;-2.2393,-.3499,1.3467;-1.3432,-1.851,.9687;-.4393,-1.687,1.3214;-.4692,.863,-1.5369;-.3895,-.1581,-1.6216;-1.654,-2.6599,1.3945;-1.4586,1.0791,-1.4147;.6729,1.4164,.658;1.5226,1.8877,.5059;3.06,2.7173,.1971;3.0435,3.1866,-.6472;-2.695,.5098,1.4883;-2.0118,1.0903,1.8478;-.294,-1.6939,-1.609;-.7557,-1.8942,-.7668;.6462,-1.8952,-1.4219;2.3646,-2.0914,-.8057;2.7661,-2.9696,-.8438;3.0077,-1.4957,-1.2131;-2.9681,1.3161,-1.0923;-3.1991,2.2525,-1.1424;-2.9682,1.0868,-.1296;3.2225,3.404,.8569; 0.7354768 0.5774397 0.4610429 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. 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= 1.72D-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= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 3.84029766e+00 -2.52393184e-01 1.42690781e+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 0.000297417 0.000600626 0.001845423 -0.000302948 0.001347162 -0.001736428 -0.000320503 -0.002705401 -0.000207141 -0.000565253 0.002583837 0.000063255 -0.001531939 -0.000864136 -0.000431017 -0.002136694 -0.000031780 -0.002640923 0.001120746 0.002130883 0.001202196 0.001020508 -0.001454132 -0.001423607 0.000083448 0.000858390 0.000103593 0.002482734 -0.000336082 0.001018401 -0.002885882 -0.000479328 0.000548855 0.000250113 -0.000003016 -0.002804505 0.000726308 -0.001814490 0.001462191 0.000068992 -0.000240310 -0.000090597 -0.002405608 -0.000304219 -0.001960391 0.002622746 0.003260037 -0.000138266 -0.000231045 0.000480732 0.002593230 0.001940825 -0.001993397 -0.000046932 -0.001291538 0.002260298 -0.000575931 -0.001209860 -0.001232871 0.001365179 -0.000018751 -0.001590700 -0.002232253 0.000040260 0.000813620 0.003196380 -0.002936790 -0.000384430 -0.001769530 0.002915654 0.000350676 -0.001944814 -0.001132309 0.001688600 0.001113331 0.002281651 0.000994345 0.001711353 -0.000539496 -0.000650029 0.000438831 0.001657212 -0.003284885 0.001340120 0.003284885 0.001576488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.767164306204 -688.767164949084 -0.000000642880 -688.767164951452 -0.000000002368 -688.767164955700 -0.000000004248 -688.767164955832 -0.000000000132 -688.767164956 5 6.863508300850e+02 -2.829522376032e+03 8.468495937943e+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) PT22019.700S Tue Aug 1 12:42:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.728247 0.404929 0.357755 0.472204 0.420232 0.369405 -0.712358 0.393320 -0.680293 0.480798 0.345042 0.502428 -0.846639 0.492086 -0.638440 0.325189 -0.638833 0.294212 -0.703806 0.354758 0.388675 -0.645673 0.334388 0.327051 -0.756387 0.330443 0.431997 0.325764 1.00000 -19.17069 -19.15008 -19.14121 -19.13831 -19.13525 -19.13488 -19.12954 -19.12742 -19.12721 -1.07599 -1.04084 -1.03140 -1.03003 -1.02570 -1.02273 -1.01218 -1.00919 -1.00616 -0.56964 -0.56615 -0.55438 -0.55107 -0.54550 -0.54231 -0.54211 -0.53869 -0.53361 -0.53200 -0.44562 -0.44274 -0.42770 -0.41815 -0.41232 -0.40538 -0.39819 -0.39240 -0.38181 -0.34431 -0.34080 -0.33712 -0.33646 -0.33239 -0.33152 -0.33125 -0.32473 -0.00077 0.02914 0.03178 0.04895 0.06317 0.07228 0.08402 0.09578 0.09938 0.11304 0.11804 0.12057 0.13292 0.13486 0.14180 0.14463 0.14875 0.15365 0.16640 0.16783 0.17364 0.17771 0.18212 0.19220 0.20006 0.20629 0.21292 0.21710 0.21949 0.23111 0.23941 0.24077 0.24469 0.25044 0.25759 0.26354 0.26533 0.27254 0.27897 0.28012 0.28804 0.29110 0.29343 0.30301 0.30450 0.30922 0.33372 0.35800 0.38909 0.39696 0.42140 0.43526 0.45535 0.46724 0.47656 0.48629 0.50026 0.50470 0.51447 0.52386 0.53131 0.54595 0.55358 0.56641 0.58246 0.59076 0.60116 0.60412 0.62362 0.63383 0.64782 0.66421 0.67749 0.69991 0.89923 0.92478 0.93472 0.94027 0.95151 0.96232 0.96971 0.97918 0.98276 0.99324 1.01763 1.02552 1.02916 1.04485 1.05049 1.06002 1.06562 1.06790 1.07986 1.08216 1.08686 1.09623 1.10830 1.11219 1.12458 1.13520 1.15496 1.17353 1.20965 1.22918 1.24594 1.26437 1.26616 1.27601 1.27828 1.29339 1.30795 1.31976 1.32190 1.34488 1.35717 1.36495 1.37895 1.38676 1.39436 1.41328 1.44444 1.46006 1.47490 1.49535 1.52889 1.54318 1.54989 1.56473 1.57934 1.58614 1.59669 1.60794 1.61515 1.62676 1.64231 1.65304 1.68260 1.71261 1.71809 1.73008 1.73195 1.75324 1.75787 1.79589 1.83604 1.86767 1.89249 1.96761 1.97556 2.00919 2.03030 2.04392 2.04628 2.08736 2.10816 2.19110 2.22339 2.22860 2.25090 2.27016 2.28674 2.29882 2.31349 2.37499 2.39986 2.44028 2.47501 2.54355 2.55716 2.56130 2.57288 2.58262 2.59266 2.60788 2.64268 2.70021 2.70688 2.72191 2.74209 2.75379 2.76072 2.77533 2.81845 2.85925 2.87771 2.89980 3.06665 3.08339 3.08668 3.09031 3.10243 3.11174 3.12023 3.12483 3.12686 3.13763 3.14165 3.15189 3.16023 3.17879 3.18135 3.20805 3.27768 3.28377 3.29035 3.29213 3.30379 3.31604 3.32325 3.33441 3.33895 3.34615 3.49116 3.66286 3.67270 3.67837 3.68426 3.71475 3.72029 3.73266 3.75397 3.85676 3.87213 3.88747 3.89587 3.90307 3.91408 3.91808 3.92518 3.94409 3.96352 4.96335 4.97224 4.98649 4.99753 5.00232 5.01706 5.03687 5.06093 5.17473 5.37253 5.37433 5.39273 5.40489 5.41013 5.44302 5.46092 5.48441 5.59084 5.60175 5.64202 5.64692 5.65604 5.67283 5.71144 5.72519 5.73541 5.76081 49.84587 49.85837 49.86532 49.89325 49.90777 49.92042 49.92548 49.93875 49.97298 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 -0.721827 0.399474 0.356618 0.464676 0.409055 0.369753 -0.709196 0.388931 -0.641076 0.482144 0.345725 0.497185 -0.825500 0.472256 -0.649866 0.326795 -0.649391 0.297891 -0.720571 0.353812 0.401510 -0.650364 0.342110 0.324259 -0.758511 0.336991 0.427975 0.329143 1.00000 3.92262164e+00 -2.01497497e-01 1.05869954e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.9703 -0.5122 2.6909 10.3398 -37.3152 -15.1745 -54.4958 -5.3288 -2.2861 -8.6860 -1.6534 20.4873 -18.8339 -5.3288 -2.2861 -8.6860 111.6918 33.8087 34.5061 65.6139 8.5943 -18.6663 39.1792 -3.4376 13.3961 23.3669 -1417.4404 -543.8429 -556.6756 -58.0565 -6.9834 98.0649 -44.8816 23.1366 -47.0986 -25.6888 -309.5259 -214.6708 -2.9522 -19.5631 -8.1219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.767165 9.084E-9 8.086E-6 12.106818,-13.716101,1.609283,4.4517927,7.296294,5.7776617 C01 [X(H19O9)] 0.9819968 -2.5423991 -3.0199827 -0.000014249 0.000004037 -0.000015928 -0.000001967 -0.000001926 -0.000013716 0.000003498 -0.000004193 0.000002806 0.000001333 -0.000015871 0.000005066 0.000020392 0.000006247 0.000015893 -0.000002191 0.000017617 -0.000013373 0.000000430 0.000007392 -0.000009589 0.000000710 0.000002452 0.000010423 0.000001548 0.000017926 -0.000001617 0.000002562 -0.000003854 -0.000006635 -0.000004885 -0.000000454 -0.000007133 -0.000004306 -0.000005566 -0.000004853 -0.000011279 0.000002919 0.000003345 -0.000003799 0.000000234 0.000010129 0.000002742 -0.000009841 -0.000007127 0.000003201 0.000000150 0.000011178 0.000001661 -0.000012332 0.000005882 -0.000007607 -0.000000911 0.000007086 0.000009322 -0.000003507 -0.000003591 -0.000014711 0.000008914 0.000008521 0.000012167 -0.000001199 -0.000004133 0.000004524 -0.000013718 0.000002196 0.000004187 -0.000002398 -0.000003837 0.000009178 0.000004952 -0.000000557 0.000002371 0.000010599 -0.000007634 -0.000003915 0.000000325 0.000007773 -0.000012654 -0.000004179 -0.000003967 0.000001736 -0.000003816 0.000013391 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:-.9288,-1.8554,-.9599;-.9622,-1.364,-1.8089;-1.0806,-2.7846,-1.1727;1.1408,.5488,.196;.604,-1.3447,-.1895;-1.3776,-.3143,2.2278;-2.3675,-.2718,.7387;-1.9693,-.9653,.1652;.9102,1.5608,.1859;.0183,1.6457,-.3176;-3.3,-.5044,.8316;.7388,1.8398,1.152;1.3927,-.928,.222;2.1513,-1.15,-.3634;3.5089,-1.5201,-1.4437;4.0965,-.7598,-1.544;-.7761,-.2932,3.0053;-.0746,-.9201,2.7865;-1.3587,1.6554,-1.0044;-1.8665,1.0794,-.3935;-1.2507,1.1129,-1.8128;-.9489,-.1361,-3.1244;-1.6064,-.2291,-3.8266;-.0994,-.0462,-3.5765;.3661,2.1448,2.6375;1.1535,2.2474,3.1872;-.0301,1.2736,2.8893;4.0677,-2.2155,-1.073; Gaussian 16 GINC-DEPAZ06 LAMSABHI Optimization basicity/ CONF193 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:-.9288,-1.8554,-.9599;-.9622,-1.364,-1.8089;-1.0806,-2.7846,-1.1727;1.1408,.5488,.196;.604,-1.3447,-.1895;-1.3776,-.3143,2.2278;-2.3675,-.2718,.7387;-1.9693,-.9653,.1652;.9102,1.5608,.1859;.0183,1.6457,-.3176;-3.3,-.5044,.8316;.7388,1.8398,1.152;1.3927,-.928,.222;2.1513,-1.15,-.3634;3.5089,-1.5201,-1.4437;4.0965,-.7598,-1.544;-.7761,-.2932,3.0053;-.0746,-.9201,2.7865;-1.3587,1.6554,-1.0044;-1.8665,1.0794,-.3935;-1.2507,1.1129,-1.8128;-.9489,-.1361,-3.1244;-1.6064,-.2291,-3.8266;-.0994,-.0462,-3.5765;.3661,2.1448,2.6375;1.1535,2.2474,3.1872;-.0301,1.2736,2.8893;4.0677,-2.2155,-1.0731; Optimization basicity/ CONF193 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/CONF193/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 12 13 14 15 15 17 17 19 19 21 22 22 25 25 2 3 5 8 22 9 13 13 7 17 8 11 20 10 12 19 25 14 15 16 28 18 27 20 21 22 23 24 26 27 0.9816 0.9652 1.7898 1.7723 1.7995 1.0379 1.4984 0.9824 1.7887 0.9832 0.984 0.9655 1.8327 1.0277 1.0201 1.5388 1.5616 0.9836 1.774 0.9661 0.9661 0.9659 1.7392 0.9812 0.9795 1.8361 0.9664 0.9665 0.9658 0.9897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 5 6 6 6 8 8 11 4 4 10 4 4 5 14 14 16 6 6 18 10 10 20 7 2 2 2 21 21 23 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 20 22 22 22 22 22 22 25 25 25 3 5 8 5 8 8 8 11 20 11 20 20 10 12 12 5 14 14 16 28 28 18 27 27 20 21 21 19 21 23 24 23 24 24 26 27 27 106.6088 104.9889 106.1161 120.2883 122.0789 94.9477 104.153 116.6552 112.3665 106.094 92.8031 120.0719 106.1492 107.1425 107.193 106.0103 109.9894 105.9126 111.3727 111.0527 104.7406 104.5489 103.2346 104.95 100.461 105.4401 104.2271 163.5131 86.601 117.4158 114.3235 118.2096 114.5412 105.4876 111.5682 99.534 105.9685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 1 9 1 7 1 9 9 13 19 17 1 9 1 7 1 9 9 13 19 17 2 4 5 6 8 10 12 14 21 27 2 4 5 6 8 10 12 14 21 27 22 13 13 17 7 19 25 15 22 25 22 13 13 17 7 19 25 15 22 25 4 6 6 4 4 1 6 23 4 4 4 6 6 4 4 1 6 23 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.2747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2345 176.1391 175.3611 165.2767 175.7219 173.9647 179.0337 172.0409 170.7254 186.0867 178.4134 187.661 178.5576 173.7542 176.8019 180.3638 179.1075 173.4671 174.1297 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2 2 2 3 3 3 5 5 5 2 2 3 3 8 8 3 3 3 5 5 5 8 8 8 8 8 11 11 20 20 10 10 12 12 6 8 11 4 4 12 12 4 4 10 10 4 4 5 5 6 6 18 18 10 21 10 10 10 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 9 9 9 9 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 17 17 17 17 19 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 17 17 17 17 17 17 13 13 13 13 20 20 20 19 19 19 19 25 25 25 25 15 15 15 15 25 25 25 25 20 20 22 22 22 22 22 22 6 11 20 6 11 20 6 11 20 4 14 4 14 4 14 21 23 24 21 23 24 21 23 24 18 27 18 27 18 27 5 14 5 14 19 19 19 20 21 20 21 26 27 26 27 16 28 16 28 12 26 12 26 7 7 2 23 24 2 23 24 -137.5811 94.7271 -25.9021 98.7706 -28.9211 -149.5503 -31.9157 -159.6075 79.7634 54.4639 -60.9122 174.9356 59.5594 -52.8894 -168.2656 160.1829 41.8574 -86.3207 -69.7368 171.9377 43.7596 27.1408 -91.1847 140.6372 4.922 113.3473 122.107 -129.4677 -93.5355 14.8898 -4.2471 109.7675 109.1686 -136.8168 63.0214 -43.5296 -153.9598 58.7617 -48.6151 -54.0414 -161.4182 77.9932 -32.8877 -170.1838 78.9354 25.5728 142.0311 139.3114 -104.2303 -50.9853 -165.5435 56.8715 -57.6867 -41.2497 67.7831 72.0269 -170.008 -41.6972 -30.9251 87.04 -144.6492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00031 0.00045 0.00093 0.00125 0.00159 0.00195 0.00213 0.00227 0.00252 0.00293 0.00335 0.00350 0.00450 0.00514 0.00549 0.00588 0.00650 0.00712 0.00768 0.00806 0.00914 0.00962 0.01040 0.01083 0.01138 0.01175 0.01179 0.01226 0.01258 0.01350 0.01404 0.01430 0.01462 0.01618 0.01656 0.01680 0.01724 0.01832 0.01856 0.01961 0.02041 0.02184 0.02345 0.02641 0.02884 0.03081 0.03314 0.03473 0.04106 0.04439 0.05121 0.05237 0.05878 0.06050 0.06229 0.06379 0.06931 0.08409 0.30725 0.32337 0.35317 0.40555 0.42529 0.42868 0.44776 0.45161 0.45565 0.46260 0.46443 0.52190 0.52348 0.52408 0.52465 0.52523 0.52544 0.52580 0.52675 Angle between quadratic step and forces= 65.62 degrees. 1 2 3 0.00175221 0.00000172 0.00000000 0.00000129 0.00000031 0.00000031 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1.85498 1.82400 3.38229 3.34908 3.40062 1.96142 2.83152 1.85647 3.38014 1.85803 1.85954 1.82461 3.46323 1.94207 1.92762 2.90797 2.95108 1.85865 3.35238 1.82572 1.82566 1.82534 3.28665 1.85425 1.85099 3.46980 1.82629 1.82651 1.82501 1.87028 1.86067 1.83240 1.85208 2.09943 2.13068 1.65715 1.81781 2.03602 1.96117 1.85169 1.61972 2.09565 1.85265 1.86999 1.87087 1.85023 1.91968 1.84852 1.94382 1.93824 1.82807 1.82472 1.80178 1.83172 1.75337 1.84028 1.81911 2.85384 1.51147 2.04929 1.99532 2.06315 1.99912 1.84111 1.94723 1.73720 1.84950 2.93695 3.09333 3.07421 3.06063 2.88462 3.06693 3.03626 3.12473 3.00268 2.97972 3.24782 3.11390 3.27530 3.11642 3.03258 3.08578 3.14794 3.12601 3.02757 3.03914 -2.40124 1.65330 -0.45208 1.72387 -0.50477 -2.61015 -0.55703 -2.78568 1.39213 0.95058 -1.06312 3.05320 1.03951 -0.92309 -2.93679 2.79572 0.73055 -1.50658 -1.21714 3.00088 0.76375 0.47370 -1.59147 2.45458 0.08591 1.97828 2.13117 -2.25964 -1.63250 0.25988 -0.07413 1.91580 1.90535 -2.38790 1.09993 -0.75973 -2.68711 1.02558 -0.84849 -0.94320 -2.81728 1.36124 -0.57400 -2.97027 1.37768 0.44633 2.47891 2.43144 -1.81916 -0.88986 -2.88928 0.99260 -1.00682 -0.71994 1.18304 1.25711 -2.96720 -0.72775 -0.53974 1.51913 -2.52460 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00097 0.00022 -0.00035 0.00010 -0.00035 -0.00007 -0.00028 0.00004 -0.00002 0.00001 0.00037 -0.00000 -0.00003 -0.00001 0.00010 -0.00001 0.00057 0.00001 0.00002 -0.00002 -0.00012 -0.00000 0.00001 0.00012 0.00000 0.00001 0.00001 0.00003 0.00010 0.00103 0.00098 -0.00045 0.00052 -0.00198 0.00043 -0.00079 0.00074 -0.00011 0.00005 -0.00010 -0.00006 -0.00022 -0.00006 -0.00000 0.00019 -0.00001 -0.00083 -0.00137 -0.00009 0.00013 -0.00102 0.00103 0.00001 0.00005 0.00011 -0.00112 -0.00017 0.00038 0.00064 0.00016 -0.00106 0.00003 0.00031 0.00023 -0.00005 -0.00049 -0.00021 0.00000 0.00105 0.00102 0.00009 0.00000 0.00032 0.00042 0.00046 0.00027 0.00006 -0.00000 -0.00032 -0.00079 -0.00027 -0.00013 0.00025 0.00075 0.00001 -0.00007 0.00047 0.00067 -0.00129 -0.00075 -0.00055 0.00069 0.00123 0.00143 -0.00096 -0.00120 -0.00018 -0.00042 -0.00160 -0.00184 0.00047 0.00042 -0.00083 0.00076 0.00071 -0.00055 -0.00101 -0.00106 -0.00232 -0.00175 -0.00069 -0.00202 -0.00095 -0.00240 -0.00133 0.00117 0.00129 0.00093 0.00106 0.00051 -0.00011 0.00002 -0.00003 -0.00017 0.00029 0.00016 0.00070 0.00056 0.00052 0.00038 -0.00099 -0.00254 -0.00078 -0.00234 0.00123 0.00068 0.00138 0.00083 0.00011 0.00019 0.00006 0.00059 -0.00062 -0.00014 0.00039 -0.00082 -0.00000 -0.00000 0.00097 0.00022 -0.00035 0.00010 -0.00035 -0.00007 -0.00028 0.00004 -0.00002 0.00001 0.00037 -0.00000 -0.00003 -0.00001 0.00010 -0.00001 0.00057 0.00001 0.00002 -0.00002 -0.00012 -0.00000 0.00001 0.00012 0.00000 0.00001 0.00001 0.00003 0.00010 0.00103 0.00098 -0.00045 0.00052 -0.00198 0.00043 -0.00079 0.00074 -0.00011 0.00005 -0.00010 -0.00006 -0.00022 -0.00006 -0.00000 0.00019 -0.00001 -0.00083 -0.00137 -0.00009 0.00013 -0.00102 0.00103 0.00001 0.00005 0.00011 -0.00111 -0.00017 0.00038 0.00064 0.00016 -0.00106 0.00003 0.00031 0.00023 -0.00005 -0.00049 -0.00021 0.00000 0.00105 0.00102 0.00009 0.00000 0.00032 0.00042 0.00046 0.00027 0.00006 -0.00000 -0.00032 -0.00079 -0.00027 -0.00013 0.00025 0.00074 0.00001 -0.00007 0.00048 0.00068 -0.00129 -0.00075 -0.00055 0.00069 0.00123 0.00143 -0.00096 -0.00120 -0.00018 -0.00042 -0.00160 -0.00183 0.00047 0.00042 -0.00083 0.00076 0.00071 -0.00055 -0.00101 -0.00106 -0.00232 -0.00175 -0.00069 -0.00202 -0.00095 -0.00240 -0.00133 0.00117 0.00129 0.00093 0.00106 0.00051 -0.00011 0.00002 -0.00003 -0.00017 0.00029 0.00016 0.00070 0.00056 0.00052 0.00038 -0.00099 -0.00254 -0.00078 -0.00234 0.00123 0.00068 0.00138 0.00083 0.00011 0.00019 0.00006 0.00059 -0.00062 -0.00014 0.00039 -0.00082 1.85498 1.82400 3.38327 3.34930 3.40028 1.96152 2.83118 1.85640 3.37986 1.85806 1.85952 1.82463 3.46361 1.94207 1.92760 2.90797 2.95117 1.85864 3.35295 1.82573 1.82568 1.82533 3.28653 1.85425 1.85100 3.46992 1.82629 1.82651 1.82502 1.87031 1.86078 1.83343 1.85306 2.09897 2.13120 1.65518 1.81824 2.03523 1.96191 1.85158 1.61977 2.09555 1.85259 1.86977 1.87081 1.85023 1.91987 1.84851 1.94299 1.93686 1.82798 1.82486 1.80076 1.83276 1.75338 1.84032 1.81922 2.85273 1.51130 2.04967 1.99597 2.06331 1.99806 1.84113 1.94754 1.73743 1.84945 2.93646 3.09312 3.07421 3.06168 2.88565 3.06702 3.03626 3.12505 3.00310 2.98018 3.24810 3.11396 3.27530 3.11610 3.03179 3.08551 3.14781 3.12626 3.02832 3.03914 -2.40131 1.65378 -0.45140 1.72258 -0.50552 -2.61070 -0.55634 -2.78444 1.39357 0.94962 -1.06432 3.05302 1.03909 -0.92469 -2.93862 2.79619 0.73097 -1.50741 -1.21638 3.00159 0.76320 0.47269 -1.59254 2.45226 0.08415 1.97760 2.12915 -2.26059 -1.63490 0.25854 -0.07296 1.91710 1.90629 -2.38684 1.10044 -0.75984 -2.68709 1.02555 -0.84866 -0.94291 -2.81712 1.36194 -0.57343 -2.96975 1.37807 0.44534 2.47637 2.43066 -1.82150 -0.88863 -2.88860 0.99398 -1.00599 -0.71984 1.18323 1.25717 -2.96661 -0.72837 -0.53988 1.51952 -2.52542 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.010510 0.001752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.316618e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 607.5680052233 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) -0.0253397663 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.981615 0.000000 0.965221 1.561045 0.000000 3.376298 3.478667 4.233143 0.000000 1.789833 2.252968 2.424412 2.005552 0.000000 3.569042 4.191636 4.213580 3.348948 3.291191 0.000000 2.731822 3.107699 3.409284 3.643645 3.292772 1.788692 0.000000 1.772254 2.251725 2.426831 3.459201 2.625176 2.242425 0.984027 0.000000 4.045368 4.004926 4.969027 1.037938 2.945600 3.594360 3.795735 3.830537 0.000000 3.683413 3.499113 4.643957 1.651321 3.049927 3.502755 3.238045 3.316780 1.027699 0.000000 3.264616 3.629968 3.760616 4.608035 4.121896 2.383545 0.965545 1.557999 4.733709 4.117655 0.000000 4.571141 4.682369 5.486276 1.655887 3.458135 3.205748 3.778811 4.021974 1.020055 1.648156 4.680853 0.000000 2.765163 3.140138 3.392573 1.498378 0.982401 3.474876 3.851883 3.362722 2.535370 2.967173 4.751106 2.992149 0.000000 3.215580 3.439369 3.711070 2.054289 1.569180 4.457125 4.733434 4.158464 3.031561 3.516781 5.617979 3.637323 0.983556 0.000000 4.476494 4.488712 4.768211 3.546421 3.168952 6.229918 6.391640 5.736453 4.347483 4.845072 7.250515 5.069462 2.757396 1.774004 0.000000 5.176329 5.101540 5.571347 3.670984 3.791333 6.662603 6.872536 6.305323 4.304620 4.891004 7.772825 5.029848 3.233737 2.308616 0.966128 0.000000 4.264588 4.935417 4.873988 3.503696 3.635571 0.983227 2.769639 3.153077 3.772307 3.928409 3.337626 3.206212 3.585239 4.544477 6.297662 6.682510 0.000000 3.954681 4.701338 4.490396 3.216385 3.081743 1.541723 3.141871 3.234687 3.726568 4.028264 3.794434 3.309065 2.954584 3.863801 5.576331 6.014626 0.965930 0.000000 3.537296 3.149715 4.451791 2.985427 3.676480 3.785133 2.787491 2.934024 2.563925 1.538834 3.435740 3.013929 3.968381 4.538824 5.828371 5.990244 4.496048 4.759460 0.000000 3.132620 2.964969 4.019302 3.110122 3.467155 3.008802 1.832665 2.122112 2.877098 1.969548 2.462581 3.123266 3.876995 4.594980 6.062605 6.345345 3.824307 4.161874 0.981225 0.000000 3.105146 2.493576 3.953292 3.173731 3.480592 4.287128 3.110398 2.957605 2.977396 2.032241 3.715935 3.643703 3.910641 4.335301 5.451831 5.671996 5.041495 5.164219 0.979501 1.547463 0.000000 2.764375 1.799533 3.292528 3.982605 3.533531 5.372351 4.117557 3.542627 4.158596 3.462488 4.616674 5.004022 4.160377 4.273451 4.961062 5.323797 6.134211 6.026405 2.805656 3.126852 1.836140 0.000000 3.364864 2.402882 3.721527 4.932901 4.399848 6.059378 4.628499 4.075309 5.063318 4.297449 4.964228 5.879360 5.086661 5.192472 5.788832 6.165596 6.882527 6.823244 3.402574 3.683211 2.446017 0.966429 0.000000 3.287548 2.367562 3.773537 4.015468 3.694937 5.949478 4.880191 4.282721 4.213959 3.673862 5.466804 5.159291 4.175217 4.075269 4.443040 4.716522 6.621174 6.422751 3.331226 3.810684 2.404135 0.966546 1.538525 0.000000 5.533529 5.817814 6.396086 3.017967 4.497268 3.042333 4.113271 4.608644 2.578263 3.017042 4.870378 1.561642 4.041138 4.800838 6.321767 6.311622 2.717396 3.100008 4.059337 3.912437 4.846050 6.334964 7.163197 6.605410 0.000000 6.194132 6.517643 7.022893 3.439837 4.960579 3.726836 4.973928 5.404271 3.088438 3.732853 5.740690 2.116658 4.351175 5.014431 6.417699 6.331478 3.195535 3.420769 4.922552 4.827703 5.662811 7.066676 7.933723 7.251091 0.965756 0.000000 5.041284 5.468000 5.837152 3.024927 4.091055 2.185087 3.532308 4.024169 2.876660 3.228773 4.252960 1.982483 3.739802 4.605708 6.253350 6.388839 1.739218 2.196515 4.131826 3.766585 4.860600 6.244715 7.060211 6.599528 0.989708 1.561445 0.000000 5.010736 5.154362 5.180699 4.221296 3.679231 6.645472 6.962258 6.288279 5.080897 5.646055 7.799992 5.698920 3.238919 2.304727 0.966099 1.530273 6.617519 5.807990 6.665949 6.821570 6.317556 5.805096 6.612386 5.323363 6.817811 6.823465 6.683316 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2349,-1.1457,1.5333;1.7429,-1.533,.788;1.7366,-1.3335,2.3362;.011,1.1177,-.6527;.9132,.5459,1.0448;-2.2393,-.3499,1.3467;-1.3432,-1.851,.9687;-.4393,-1.687,1.3214;-.4692,.863,-1.5369;-.3895,-.1581,-1.6216;-1.654,-2.6599,1.3945;-1.4586,1.0791,-1.4147;.6729,1.4164,.658;1.5226,1.8877,.5059;3.06,2.7173,.1971;3.0435,3.1866,-.6472;-2.695,.5098,1.4883;-2.0118,1.0903,1.8478;-.294,-1.6939,-1.609;-.7557,-1.8942,-.7668;.6462,-1.8952,-1.4219;2.3646,-2.0914,-.8057;2.7661,-2.9696,-.8438;3.0077,-1.4957,-1.2131;-2.9681,1.3161,-1.0923;-3.1991,2.2525,-1.1424;-2.9682,1.0868,-.1296;3.2225,3.404,.8569; 0.7354768 0.5774397 0.4610429 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= 1.72D-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= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.767164955865 -688.767164956 1 6.863508383388e+02 -2.829522370394e+03 8.468495799021e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D+01 1.18D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.11D+00 1.38D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.47D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.00D-05 5.18D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.66D-08 2.06D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 5.19D-11 7.08D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.33D-14 2.76D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.15D-09 XBig12= 3.01D-17 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.911 -1.153 95.342 0.200 -0.348 93.927 89.717 -0.632 89.906 0.276 -0.903 87.926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8488.300S Tue Aug 1 13:00:01 2023 -19.17069 -19.15008 -19.14121 -19.13831 -19.13525 -19.13489 -19.12954 -19.12742 -19.12721 -1.07599 -1.04084 -1.03140 -1.03003 -1.02570 -1.02273 -1.01218 -1.00919 -1.00616 -0.56964 -0.56615 -0.55438 -0.55107 -0.54550 -0.54231 -0.54211 -0.53869 -0.53361 -0.53200 -0.44562 -0.44274 -0.42770 -0.41815 -0.41232 -0.40538 -0.39819 -0.39240 -0.38181 -0.34431 -0.34080 -0.33712 -0.33646 -0.33239 -0.33152 -0.33125 -0.32473 -0.00077 0.02914 0.03178 0.04895 0.06317 0.07228 0.08402 0.09578 0.09938 0.11304 0.11804 0.12057 0.13292 0.13486 0.14180 0.14463 0.14875 0.15365 0.16640 0.16783 0.17364 0.17771 0.18212 0.19220 0.20006 0.20629 0.21292 0.21710 0.21949 0.23111 0.23941 0.24077 0.24469 0.25044 0.25759 0.26354 0.26533 0.27254 0.27897 0.28012 0.28804 0.29110 0.29343 0.30301 0.30450 0.30922 0.33372 0.35800 0.38909 0.39696 0.42140 0.43526 0.45535 0.46724 0.47656 0.48629 0.50026 0.50470 0.51447 0.52386 0.53131 0.54595 0.55358 0.56641 0.58246 0.59076 0.60116 0.60412 0.62362 0.63383 0.64782 0.66421 0.67749 0.69991 0.89923 0.92478 0.93472 0.94027 0.95151 0.96232 0.96971 0.97918 0.98276 0.99324 1.01763 1.02552 1.02916 1.04485 1.05049 1.06002 1.06562 1.06790 1.07986 1.08216 1.08686 1.09623 1.10830 1.11219 1.12458 1.13520 1.15496 1.17353 1.20965 1.22918 1.24594 1.26437 1.26616 1.27601 1.27828 1.29339 1.30795 1.31976 1.32190 1.34488 1.35717 1.36495 1.37895 1.38676 1.39436 1.41328 1.44444 1.46006 1.47490 1.49535 1.52889 1.54318 1.54989 1.56473 1.57934 1.58614 1.59669 1.60794 1.61515 1.62676 1.64231 1.65304 1.68260 1.71261 1.71809 1.73008 1.73195 1.75324 1.75787 1.79589 1.83604 1.86767 1.89249 1.96761 1.97555 2.00919 2.03030 2.04392 2.04628 2.08736 2.10816 2.19110 2.22339 2.22860 2.25090 2.27016 2.28674 2.29882 2.31349 2.37499 2.39986 2.44028 2.47501 2.54355 2.55716 2.56130 2.57288 2.58262 2.59266 2.60788 2.64268 2.70021 2.70688 2.72191 2.74209 2.75379 2.76072 2.77533 2.81845 2.85925 2.87771 2.89980 3.06665 3.08339 3.08668 3.09031 3.10243 3.11174 3.12023 3.12483 3.12686 3.13763 3.14165 3.15189 3.16023 3.17879 3.18135 3.20805 3.27768 3.28377 3.29035 3.29213 3.30379 3.31604 3.32325 3.33441 3.33895 3.34615 3.49116 3.66287 3.67270 3.67836 3.68426 3.71475 3.72029 3.73266 3.75397 3.85676 3.87213 3.88747 3.89587 3.90307 3.91408 3.91808 3.92517 3.94409 3.96352 4.96335 4.97224 4.98649 4.99753 5.00232 5.01706 5.03687 5.06093 5.17473 5.37253 5.37433 5.39273 5.40489 5.41013 5.44302 5.46092 5.48441 5.59084 5.60175 5.64202 5.64692 5.65604 5.67283 5.71144 5.72519 5.73541 5.76081 49.84587 49.85836 49.86532 49.89325 49.90777 49.92042 49.92548 49.93875 49.97298 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 -0.721827 0.399473 0.356618 0.464676 0.409055 0.369753 -0.709197 0.388932 -0.641076 0.482144 0.345725 0.497185 -0.825500 0.472256 -0.649865 0.326794 -0.649391 0.297891 -0.720572 0.353812 0.401510 -0.650365 0.342110 0.324260 -0.758512 0.336991 0.427976 0.329142 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 0.034264 0.025460 0.802928 0.055812 0.006072 0.018254 0.034750 0.016005 0.006455 1.00000 3.92262272e+00 -2.01498347e-01 1.05870123e+00 9.69107071e+01 -1.15271546e+00 9.53420457e+01 1.99563600e-01 -3.48031328e-01 9.39270304e+01 -11.9908 -4.0080 0.0006 0.0007 0.0009 12.3595 13.6576 27.6545 41.4400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1961 27.1162 41.0262 42.7704 53.5509 59.6028 68.9936 87.4818 91.6684 103.6358 152.2776 170.6047 183.1394 193.7221 196.3452 214.9378 221.5270 236.5077 244.0371 258.2651 270.8730 272.7228 280.5187 287.1757 294.4853 298.3141 304.1984 316.4041 322.8543 339.8569 368.4796 405.8012 422.8195 466.8876 513.3047 554.4251 591.0909 680.9271 690.5446 709.3015 718.7470 753.8012 791.4898 809.6582 823.0997 928.9589 1028.0737 1035.4032 1393.0726 1585.9464 1598.3516 1601.5447 1614.1657 1615.4739 1633.0567 1634.8156 1658.3596 1722.0244 1756.4850 2369.0245 2579.9397 2792.4286 3300.3391 3393.6944 3420.8677 3439.6905 3444.1873 3485.7596 3506.1807 3530.1677 3774.2977 3778.8782 3818.2954 3821.0556 3825.1429 3831.1749 3855.3423 3856.3294 4.9924 4.7781 4.9150 5.3275 5.6779 4.9878 5.3537 5.5491 6.1042 5.9270 1.0542 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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 -688.767165 7.137E-9 8.09E-6 0.2314088 0.254827 -688.512338 -688.5113938 -688.5892277 12.1068087,-13.7161093,1.6093006,4.4518018,7.2962939,5.7776627 C01 [X(H19O9)] 0.981996 -2.5424011 -3.0199833 -1.0860907 0.0338578 0.0308954 0.020941 -0.9136636 0.0672298 0.0233146 0.0949295 -0.9978933 0.4142816 -0.0080169 -0.0163289 -0.0145273 0.5994319 -0.3414729 -0.0113339 -0.3131465 0.7119877 0.4182492 -0.0155918 -0.0101172 -0.0090802 0.3690944 -0.0202588 -0.021125 -0.0796529 0.3337861 0.471329 -0.317111 -0.0373141 -0.3433187 1.6749949 0.0860788 -0.0282294 0.0504605 0.3518886 0.829166 0.20654 0.2293979 0.1885024 0.4603982 0.0526565 0.2027907 0.03701 0.4629279 0.6415571 0.0241214 0.3297835 -0.000284 0.3724309 -0.044708 0.2891153 -0.0250912 0.7539066 -0.897735 0.1121497 0.0398865 0.1426333 -0.9312822 0.0403302 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-0.000003756 0.000000341 0.000007841 -0.000012745 -0.000004444 -0.000003958 0.000001663 -0.000003666 0.000013263 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:-.9288,-1.8554,-.9599;-.9622,-1.364,-1.8089;-1.0806,-2.7846,-1.1727;1.1408,.5488,.196;.604,-1.3447,-.1895;-1.3776,-.3143,2.2278;-2.3675,-.2718,.7387;-1.9693,-.9653,.1652;.9102,1.5608,.1859;.0183,1.6457,-.3176;-3.3,-.5044,.8316;.7388,1.8398,1.152;1.3927,-.928,.222;2.1513,-1.15,-.3634;3.5089,-1.5201,-1.4437;4.0965,-.7598,-1.544;-.7761,-.2932,3.0053;-.0746,-.9201,2.7865;-1.3587,1.6554,-1.0044;-1.8665,1.0794,-.3935;-1.2507,1.1129,-1.8128;-.9489,-.1361,-3.1244;-1.6064,-.2291,-3.8266;-.0994,-.0462,-3.5765;.3661,2.1448,2.6375;1.1535,2.2474,3.1872;-.0301,1.2736,2.8893;4.0677,-2.2155,-1.073; 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:-.9288,-1.8554,-.9599;-.9622,-1.364,-1.8089;-1.0806,-2.7846,-1.1727;1.1408,.5488,.196;.604,-1.3447,-.1895;-1.3776,-.3143,2.2278;-2.3675,-.2718,.7387;-1.9693,-.9653,.1652;.9102,1.5608,.1859;.0183,1.6457,-.3176;-3.3,-.5044,.8316;.7388,1.8398,1.152;1.3927,-.928,.222;2.1513,-1.15,-.3634;3.5089,-1.5201,-1.4437;4.0965,-.7598,-1.544;-.7761,-.2932,3.0053;-.0746,-.9201,2.7865;-1.3587,1.6554,-1.0044;-1.8665,1.0794,-.3935;-1.2507,1.1129,-1.8128;-.9489,-.1361,-3.1244;-1.6064,-.2291,-3.8266;-.0994,-.0462,-3.5765;.3661,2.1448,2.6375;1.1535,2.2474,3.1872;-.0301,1.2736,2.8893;4.0677,-2.2155,-1.0731; 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/ CONF193 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 45 607.5680052233 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) -0.0253397663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981615 0.000000 0.965221 1.561045 0.000000 3.376298 3.478667 4.233143 0.000000 1.789833 2.252968 2.424412 2.005552 0.000000 3.569042 4.191636 4.213580 3.348948 3.291191 0.000000 2.731822 3.107699 3.409284 3.643645 3.292772 1.788692 0.000000 1.772254 2.251725 2.426831 3.459201 2.625176 2.242425 0.984027 0.000000 4.045368 4.004926 4.969027 1.037938 2.945600 3.594360 3.795735 3.830537 0.000000 3.683413 3.499113 4.643957 1.651321 3.049927 3.502755 3.238045 3.316780 1.027699 0.000000 3.264616 3.629968 3.760616 4.608035 4.121896 2.383545 0.965545 1.557999 4.733709 4.117655 0.000000 4.571141 4.682369 5.486276 1.655887 3.458135 3.205748 3.778811 4.021974 1.020055 1.648156 4.680853 0.000000 2.765163 3.140138 3.392573 1.498378 0.982401 3.474876 3.851883 3.362722 2.535370 2.967173 4.751106 2.992149 0.000000 3.215580 3.439369 3.711070 2.054289 1.569180 4.457125 4.733434 4.158464 3.031561 3.516781 5.617979 3.637323 0.983556 0.000000 4.476494 4.488712 4.768211 3.546421 3.168952 6.229918 6.391640 5.736453 4.347483 4.845072 7.250515 5.069462 2.757396 1.774004 0.000000 5.176329 5.101540 5.571347 3.670984 3.791333 6.662603 6.872536 6.305323 4.304620 4.891004 7.772825 5.029848 3.233737 2.308616 0.966128 0.000000 4.264588 4.935417 4.873988 3.503696 3.635571 0.983227 2.769639 3.153077 3.772307 3.928409 3.337626 3.206212 3.585239 4.544477 6.297662 6.682510 0.000000 3.954681 4.701338 4.490396 3.216385 3.081743 1.541723 3.141871 3.234687 3.726568 4.028264 3.794434 3.309065 2.954584 3.863801 5.576331 6.014626 0.965930 0.000000 3.537296 3.149715 4.451791 2.985427 3.676480 3.785133 2.787491 2.934024 2.563925 1.538834 3.435740 3.013929 3.968381 4.538824 5.828371 5.990244 4.496048 4.759460 0.000000 3.132620 2.964969 4.019302 3.110122 3.467155 3.008802 1.832665 2.122112 2.877098 1.969548 2.462581 3.123266 3.876995 4.594980 6.062605 6.345345 3.824307 4.161874 0.981225 0.000000 3.105146 2.493576 3.953292 3.173731 3.480592 4.287128 3.110398 2.957605 2.977396 2.032241 3.715935 3.643703 3.910641 4.335301 5.451831 5.671996 5.041495 5.164219 0.979501 1.547463 0.000000 2.764375 1.799533 3.292528 3.982605 3.533531 5.372351 4.117557 3.542627 4.158596 3.462488 4.616674 5.004022 4.160377 4.273451 4.961062 5.323797 6.134211 6.026405 2.805656 3.126852 1.836140 0.000000 3.364864 2.402882 3.721527 4.932901 4.399848 6.059378 4.628499 4.075309 5.063318 4.297449 4.964228 5.879360 5.086661 5.192472 5.788832 6.165596 6.882527 6.823244 3.402574 3.683211 2.446017 0.966429 0.000000 3.287548 2.367562 3.773537 4.015468 3.694937 5.949478 4.880191 4.282721 4.213959 3.673862 5.466804 5.159291 4.175217 4.075269 4.443040 4.716522 6.621174 6.422751 3.331226 3.810684 2.404135 0.966546 1.538525 0.000000 5.533529 5.817814 6.396086 3.017967 4.497268 3.042333 4.113271 4.608644 2.578263 3.017042 4.870378 1.561642 4.041138 4.800838 6.321767 6.311622 2.717396 3.100008 4.059337 3.912437 4.846050 6.334964 7.163197 6.605410 0.000000 6.194132 6.517643 7.022893 3.439837 4.960579 3.726836 4.973928 5.404271 3.088438 3.732853 5.740690 2.116658 4.351175 5.014431 6.417699 6.331478 3.195535 3.420769 4.922552 4.827703 5.662811 7.066676 7.933723 7.251091 0.965756 0.000000 5.041284 5.468000 5.837152 3.024927 4.091055 2.185087 3.532308 4.024169 2.876660 3.228773 4.252960 1.982483 3.739802 4.605708 6.253350 6.388839 1.739218 2.196515 4.131826 3.766585 4.860600 6.244715 7.060211 6.599528 0.989708 1.561445 0.000000 5.010736 5.154362 5.180699 4.221296 3.679231 6.645472 6.962258 6.288279 5.080897 5.646055 7.799992 5.698920 3.238919 2.304727 0.966099 1.530273 6.617519 5.807990 6.665949 6.821570 6.317556 5.805096 6.612386 5.323363 6.817811 6.823465 6.683316 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2349,-1.1457,1.5333;1.7429,-1.533,.788;1.7366,-1.3335,2.3362;.011,1.1177,-.6527;.9132,.5459,1.0448;-2.2393,-.3499,1.3467;-1.3432,-1.851,.9687;-.4393,-1.687,1.3214;-.4692,.863,-1.5369;-.3895,-.1581,-1.6216;-1.654,-2.6599,1.3945;-1.4586,1.0791,-1.4147;.6729,1.4164,.658;1.5226,1.8877,.5059;3.06,2.7173,.1971;3.0435,3.1866,-.6472;-2.695,.5098,1.4883;-2.0118,1.0903,1.8478;-.294,-1.6939,-1.609;-.7557,-1.8942,-.7668;.6462,-1.8952,-1.4219;2.3646,-2.0914,-.8057;2.7661,-2.9696,-.8438;3.0077,-1.4957,-1.2131;-2.9681,1.3161,-1.0923;-3.1991,2.2525,-1.1424;-2.9682,1.0868,-.1296;3.2225,3.404,.8569; 0.7354768 0.5774397 0.4610429 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= 1.72D-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 -688.767164955834 -688.767164955827 0.000000000008 -688.767164956 2 6.863508328769e+02 -2.829522362739e+03 8.468495777096e+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. PT218.700S Tue Aug 1 13:00:29 2023 -19.17069 -19.15008 -19.14121 -19.13831 -19.13525 -19.13488 -19.12954 -19.12742 -19.12721 -1.07599 -1.04084 -1.03140 -1.03003 -1.02570 -1.02273 -1.01218 -1.00919 -1.00616 -0.56964 -0.56615 -0.55438 -0.55107 -0.54550 -0.54231 -0.54211 -0.53869 -0.53361 -0.53200 -0.44562 -0.44274 -0.42770 -0.41815 -0.41232 -0.40538 -0.39819 -0.39240 -0.38181 -0.34431 -0.34080 -0.33712 -0.33646 -0.33239 -0.33152 -0.33125 -0.32473 -0.00077 0.02914 0.03178 0.04895 0.06317 0.07228 0.08402 0.09578 0.09938 0.11304 0.11804 0.12057 0.13292 0.13486 0.14180 0.14463 0.14875 0.15365 0.16640 0.16783 0.17364 0.17771 0.18212 0.19220 0.20006 0.20629 0.21292 0.21710 0.21949 0.23111 0.23941 0.24077 0.24469 0.25044 0.25759 0.26354 0.26533 0.27254 0.27897 0.28012 0.28804 0.29110 0.29343 0.30301 0.30450 0.30922 0.33372 0.35800 0.38909 0.39696 0.42140 0.43526 0.45535 0.46724 0.47656 0.48629 0.50026 0.50470 0.51447 0.52386 0.53131 0.54595 0.55358 0.56641 0.58246 0.59076 0.60116 0.60412 0.62362 0.63383 0.64782 0.66421 0.67749 0.69991 0.89923 0.92478 0.93472 0.94027 0.95151 0.96232 0.96971 0.97918 0.98276 0.99324 1.01763 1.02552 1.02916 1.04485 1.05049 1.06002 1.06562 1.06790 1.07986 1.08216 1.08686 1.09623 1.10830 1.11219 1.12458 1.13520 1.15496 1.17353 1.20965 1.22918 1.24594 1.26437 1.26616 1.27601 1.27828 1.29339 1.30795 1.31976 1.32190 1.34488 1.35717 1.36495 1.37895 1.38676 1.39436 1.41328 1.44444 1.46006 1.47490 1.49535 1.52889 1.54318 1.54989 1.56473 1.57934 1.58614 1.59669 1.60794 1.61515 1.62676 1.64231 1.65304 1.68260 1.71261 1.71809 1.73008 1.73195 1.75324 1.75787 1.79589 1.83604 1.86767 1.89249 1.96761 1.97555 2.00919 2.03030 2.04392 2.04628 2.08736 2.10816 2.19110 2.22339 2.22860 2.25090 2.27016 2.28674 2.29882 2.31349 2.37499 2.39986 2.44028 2.47501 2.54355 2.55716 2.56130 2.57288 2.58262 2.59266 2.60788 2.64268 2.70021 2.70688 2.72191 2.74209 2.75379 2.76072 2.77533 2.81845 2.85925 2.87771 2.89980 3.06665 3.08339 3.08668 3.09031 3.10243 3.11174 3.12023 3.12483 3.12686 3.13763 3.14165 3.15189 3.16023 3.17879 3.18135 3.20805 3.27768 3.28377 3.29035 3.29213 3.30379 3.31604 3.32325 3.33441 3.33895 3.34615 3.49116 3.66287 3.67270 3.67836 3.68426 3.71475 3.72029 3.73266 3.75397 3.85676 3.87213 3.88747 3.89587 3.90307 3.91408 3.91808 3.92518 3.94409 3.96352 4.96335 4.97224 4.98649 4.99753 5.00232 5.01706 5.03687 5.06093 5.17473 5.37253 5.37433 5.39273 5.40489 5.41013 5.44302 5.46092 5.48441 5.59084 5.60175 5.64202 5.64692 5.65604 5.67283 5.71144 5.72519 5.73541 5.76081 49.84587 49.85837 49.86532 49.89325 49.90777 49.92042 49.92548 49.93875 49.97298 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 -0.721827 0.399474 0.356618 0.464676 0.409055 0.369753 -0.709196 0.388932 -0.641076 0.482144 0.345725 0.497185 -0.825500 0.472256 -0.649866 0.326795 -0.649391 0.297891 -0.720572 0.353812 0.401510 -0.650364 0.342110 0.324260 -0.758511 0.336991 0.427975 0.329142 1.00000 9.9703 -0.5122 2.6909 10.3398 -37.3152 -15.1745 -54.4958 -5.3288 -2.2861 -8.6860 -1.6534 20.4873 -18.8339 -5.3288 -2.2861 -8.6860 111.6918 33.8086 34.5061 65.6139 8.5943 -18.6663 39.1792 -3.4376 13.3961 23.3669 -1417.4404 -543.8431 -556.6756 -58.0567 -6.9834 98.0646 -44.8816 23.1366 -47.0987 -25.6888 -309.5259 -214.6709 -2.9522 -19.5631 -8.1219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF193 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.767165 RMSD=6.568e-09 Dipole=0.9819965,-2.5423998,-3.0199832 Quadrupole=12.1068154,-13.7161049,1.6092895,4.4517969,7.2962933,5.7776627 PG=C01 [X(H19O9)] 0 -0.9287512461 -1.8554268736 -0.9598755853 0 -0.9622408774 -1.3639549658 -1.8089353154 0 -1.0806379585 -2.7845514195 -1.1727351744 0 1.1407532858 0.5488387228 0.195999285 0 0.6039612855 -1.3446944447 -0.1895208545 0 -1.3776052529 -0.3142860435 2.227831211 0 -2.367543017 -0.2718485307 0.7386565879 0 -1.9693211181 -0.9652814073 0.1651760559 0 0.9101818619 1.5607924471 0.1858881771 0 0.01828904 1.6457305684 -0.3175782802 0 -3.300038059 -0.5044129621 0.8316252767 0 0.7388357552 1.8397851811 1.151970448 0 1.3927144265 -0.927974741 0.2219697465 0 2.1512726187 -1.1499855721 -0.3634211039 0 3.5088643831 -1.5200871846 -1.4437260772 0 4.0964602511 -0.7597670261 -1.5439634567 0 -0.7761290236 -0.2932187622 3.0053382465 0 -0.0745740539 -0.9200599999 2.7864522113 0 -1.3587290021 1.6553561889 -1.0044104884 0 -1.8665453449 1.079381238 -0.3935270987 0 -1.250734091 1.1128729829 -1.8127861849 0 -0.9489333822 -0.1360988799 -3.1244244388 0 -1.6063843585 -0.2291243043 -3.8266271323 0 -0.0993836394 -0.0462118362 -3.5765270783 0 0.366142725 2.1448430433 2.6374893264 0 1.1535422801 2.247399908 3.1871875369 0 -0.0301328171 1.2735955128 2.8893121814 0 4.0677487622 -2.2154971164 -1.0730496324 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:-.9288,-1.8554,-.9599;-.9622,-1.364,-1.8089;-1.0806,-2.7846,-1.1727;1.1408,.5488,.196;.604,-1.3447,-.1895;-1.3776,-.3143,2.2278;-2.3675,-.2718,.7387;-1.9693,-.9653,.1652;.9102,1.5608,.1859;.0183,1.6457,-.3176;-3.3,-.5044,.8316;.7388,1.8398,1.152;1.3927,-.928,.222;2.1513,-1.15,-.3634;3.5089,-1.5201,-1.4437;4.0965,-.7598,-1.544;-.7761,-.2932,3.0053;-.0746,-.9201,2.7865;-1.3587,1.6554,-1.0044;-1.8665,1.0794,-.3935;-1.2507,1.1129,-1.8128;-.9489,-.1361,-3.1244;-1.6064,-.2291,-3.8266;-.0994,-.0462,-3.5765;.3661,2.1448,2.6375;1.1535,2.2474,3.1872;-.0301,1.2736,2.8893;4.0677,-2.2155,-1.0731; 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/ CONF193 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 45 607.5680052233 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) -0.0253397663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981615 0.000000 0.965221 1.561045 0.000000 3.376298 3.478667 4.233143 0.000000 1.789833 2.252968 2.424412 2.005552 0.000000 3.569042 4.191636 4.213580 3.348948 3.291191 0.000000 2.731822 3.107699 3.409284 3.643645 3.292772 1.788692 0.000000 1.772254 2.251725 2.426831 3.459201 2.625176 2.242425 0.984027 0.000000 4.045368 4.004926 4.969027 1.037938 2.945600 3.594360 3.795735 3.830537 0.000000 3.683413 3.499113 4.643957 1.651321 3.049927 3.502755 3.238045 3.316780 1.027699 0.000000 3.264616 3.629968 3.760616 4.608035 4.121896 2.383545 0.965545 1.557999 4.733709 4.117655 0.000000 4.571141 4.682369 5.486276 1.655887 3.458135 3.205748 3.778811 4.021974 1.020055 1.648156 4.680853 0.000000 2.765163 3.140138 3.392573 1.498378 0.982401 3.474876 3.851883 3.362722 2.535370 2.967173 4.751106 2.992149 0.000000 3.215580 3.439369 3.711070 2.054289 1.569180 4.457125 4.733434 4.158464 3.031561 3.516781 5.617979 3.637323 0.983556 0.000000 4.476494 4.488712 4.768211 3.546421 3.168952 6.229918 6.391640 5.736453 4.347483 4.845072 7.250515 5.069462 2.757396 1.774004 0.000000 5.176329 5.101540 5.571347 3.670984 3.791333 6.662603 6.872536 6.305323 4.304620 4.891004 7.772825 5.029848 3.233737 2.308616 0.966128 0.000000 4.264588 4.935417 4.873988 3.503696 3.635571 0.983227 2.769639 3.153077 3.772307 3.928409 3.337626 3.206212 3.585239 4.544477 6.297662 6.682510 0.000000 3.954681 4.701338 4.490396 3.216385 3.081743 1.541723 3.141871 3.234687 3.726568 4.028264 3.794434 3.309065 2.954584 3.863801 5.576331 6.014626 0.965930 0.000000 3.537296 3.149715 4.451791 2.985427 3.676480 3.785133 2.787491 2.934024 2.563925 1.538834 3.435740 3.013929 3.968381 4.538824 5.828371 5.990244 4.496048 4.759460 0.000000 3.132620 2.964969 4.019302 3.110122 3.467155 3.008802 1.832665 2.122112 2.877098 1.969548 2.462581 3.123266 3.876995 4.594980 6.062605 6.345345 3.824307 4.161874 0.981225 0.000000 3.105146 2.493576 3.953292 3.173731 3.480592 4.287128 3.110398 2.957605 2.977396 2.032241 3.715935 3.643703 3.910641 4.335301 5.451831 5.671996 5.041495 5.164219 0.979501 1.547463 0.000000 2.764375 1.799533 3.292528 3.982605 3.533531 5.372351 4.117557 3.542627 4.158596 3.462488 4.616674 5.004022 4.160377 4.273451 4.961062 5.323797 6.134211 6.026405 2.805656 3.126852 1.836140 0.000000 3.364864 2.402882 3.721527 4.932901 4.399848 6.059378 4.628499 4.075309 5.063318 4.297449 4.964228 5.879360 5.086661 5.192472 5.788832 6.165596 6.882527 6.823244 3.402574 3.683211 2.446017 0.966429 0.000000 3.287548 2.367562 3.773537 4.015468 3.694937 5.949478 4.880191 4.282721 4.213959 3.673862 5.466804 5.159291 4.175217 4.075269 4.443040 4.716522 6.621174 6.422751 3.331226 3.810684 2.404135 0.966546 1.538525 0.000000 5.533529 5.817814 6.396086 3.017967 4.497268 3.042333 4.113271 4.608644 2.578263 3.017042 4.870378 1.561642 4.041138 4.800838 6.321767 6.311622 2.717396 3.100008 4.059337 3.912437 4.846050 6.334964 7.163197 6.605410 0.000000 6.194132 6.517643 7.022893 3.439837 4.960579 3.726836 4.973928 5.404271 3.088438 3.732853 5.740690 2.116658 4.351175 5.014431 6.417699 6.331478 3.195535 3.420769 4.922552 4.827703 5.662811 7.066676 7.933723 7.251091 0.965756 0.000000 5.041284 5.468000 5.837152 3.024927 4.091055 2.185087 3.532308 4.024169 2.876660 3.228773 4.252960 1.982483 3.739802 4.605708 6.253350 6.388839 1.739218 2.196515 4.131826 3.766585 4.860600 6.244715 7.060211 6.599528 0.989708 1.561445 0.000000 5.010736 5.154362 5.180699 4.221296 3.679231 6.645472 6.962258 6.288279 5.080897 5.646055 7.799992 5.698920 3.238919 2.304727 0.966099 1.530273 6.617519 5.807990 6.665949 6.821570 6.317556 5.805096 6.612386 5.323363 6.817811 6.823465 6.683316 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2349,-1.1457,1.5333;1.7429,-1.533,.788;1.7366,-1.3335,2.3362;.011,1.1177,-.6527;.9132,.5459,1.0448;-2.2393,-.3499,1.3467;-1.3432,-1.851,.9687;-.4393,-1.687,1.3214;-.4692,.863,-1.5369;-.3895,-.1581,-1.6216;-1.654,-2.6599,1.3945;-1.4586,1.0791,-1.4147;.6729,1.4164,.658;1.5226,1.8877,.5059;3.06,2.7173,.1971;3.0435,3.1866,-.6472;-2.695,.5098,1.4883;-2.0118,1.0903,1.8478;-.294,-1.6939,-1.609;-.7557,-1.8942,-.7668;.6462,-1.8952,-1.4219;2.3646,-2.0914,-.8057;2.7661,-2.9696,-.8438;3.0077,-1.4957,-1.2131;-2.9681,1.3161,-1.0923;-3.1991,2.2525,-1.1424;-2.9682,1.0868,-.1296;3.2225,3.404,.8569; 0.7354768 0.5774397 0.4610429 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= 1.72D-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 -688.767164955834 -688.767164955833 0.000000000001 -688.767164956 2 6.863508328769e+02 -2.829522362739e+03 8.468495777096e+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. PT2087.400S Tue Aug 1 13:05:24 2023 -19.17069 -19.15008 -19.14121 -19.13831 -19.13525 -19.13488 -19.12954 -19.12742 -19.12721 -1.07599 -1.04084 -1.03140 -1.03003 -1.02570 -1.02273 -1.01218 -1.00919 -1.00616 -0.56964 -0.56615 -0.55438 -0.55107 -0.54550 -0.54231 -0.54211 -0.53869 -0.53361 -0.53200 -0.44562 -0.44274 -0.42770 -0.41815 -0.41232 -0.40538 -0.39819 -0.39240 -0.38181 -0.34431 -0.34080 -0.33712 -0.33646 -0.33239 -0.33152 -0.33125 -0.32473 -0.00077 0.02914 0.03178 0.04895 0.06317 0.07228 0.08402 0.09578 0.09938 0.11304 0.11804 0.12057 0.13292 0.13486 0.14180 0.14463 0.14875 0.15365 0.16640 0.16783 0.17364 0.17771 0.18212 0.19220 0.20006 0.20629 0.21292 0.21710 0.21949 0.23111 0.23941 0.24077 0.24469 0.25044 0.25759 0.26354 0.26533 0.27254 0.27897 0.28012 0.28804 0.29110 0.29343 0.30301 0.30450 0.30922 0.33372 0.35800 0.38909 0.39696 0.42140 0.43526 0.45535 0.46724 0.47656 0.48629 0.50026 0.50470 0.51447 0.52386 0.53131 0.54595 0.55358 0.56641 0.58246 0.59076 0.60116 0.60412 0.62362 0.63383 0.64782 0.66421 0.67749 0.69991 0.89923 0.92478 0.93472 0.94027 0.95151 0.96232 0.96971 0.97918 0.98276 0.99324 1.01763 1.02552 1.02916 1.04485 1.05049 1.06002 1.06562 1.06790 1.07986 1.08216 1.08686 1.09623 1.10830 1.11219 1.12458 1.13520 1.15496 1.17353 1.20965 1.22918 1.24594 1.26437 1.26616 1.27601 1.27828 1.29339 1.30795 1.31976 1.32190 1.34488 1.35717 1.36495 1.37895 1.38676 1.39436 1.41328 1.44444 1.46006 1.47490 1.49535 1.52889 1.54318 1.54989 1.56473 1.57934 1.58614 1.59669 1.60794 1.61515 1.62676 1.64231 1.65304 1.68260 1.71261 1.71809 1.73008 1.73195 1.75324 1.75787 1.79589 1.83604 1.86767 1.89249 1.96761 1.97555 2.00919 2.03030 2.04392 2.04628 2.08736 2.10816 2.19110 2.22339 2.22860 2.25090 2.27016 2.28674 2.29882 2.31349 2.37499 2.39986 2.44028 2.47501 2.54355 2.55716 2.56130 2.57288 2.58262 2.59266 2.60788 2.64268 2.70021 2.70688 2.72191 2.74209 2.75379 2.76072 2.77533 2.81845 2.85925 2.87771 2.89980 3.06665 3.08339 3.08668 3.09031 3.10243 3.11174 3.12023 3.12483 3.12686 3.13763 3.14165 3.15189 3.16023 3.17879 3.18135 3.20805 3.27768 3.28377 3.29035 3.29213 3.30379 3.31604 3.32325 3.33441 3.33895 3.34615 3.49116 3.66287 3.67270 3.67836 3.68426 3.71475 3.72029 3.73266 3.75397 3.85676 3.87213 3.88747 3.89587 3.90307 3.91408 3.91808 3.92518 3.94409 3.96352 4.96335 4.97224 4.98649 4.99753 5.00232 5.01706 5.03687 5.06093 5.17473 5.37253 5.37433 5.39273 5.40489 5.41013 5.44302 5.46092 5.48441 5.59084 5.60175 5.64202 5.64692 5.65604 5.67283 5.71144 5.72519 5.73541 5.76081 49.84587 49.85837 49.86532 49.89325 49.90777 49.92042 49.92548 49.93875 49.97298 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 -0.721827 0.399474 0.356618 0.464676 0.409055 0.369753 -0.709196 0.388932 -0.641076 0.482144 0.345725 0.497185 -0.825500 0.472256 -0.649866 0.326795 -0.649391 0.297891 -0.720572 0.353812 0.401510 -0.650364 0.342110 0.324260 -0.758511 0.336991 0.427975 0.329142 1.00000 9.9703 -0.5122 2.6909 10.3398 -37.3152 -15.1745 -54.4958 -5.3288 -2.2861 -8.6860 -1.6534 20.4873 -18.8339 -5.3288 -2.2861 -8.6860 111.6918 33.8086 34.5061 65.6139 8.5943 -18.6663 39.1792 -3.4376 13.3961 23.3669 -1417.4404 -543.8431 -556.6756 -58.0567 -6.9834 98.0646 -44.8816 23.1366 -47.0987 -25.6888 -309.5259 -214.6709 -2.9522 -19.5631 -8.1219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF193 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.767165 RMSD=6.568e-09 Dipole=0.9819965,-2.5423998,-3.0199832 Quadrupole=12.1068154,-13.7161049,1.6092895,4.4517969,7.2962933,5.7776627 PG=C01 [X(H19O9)] 0 -0.9287512461 -1.8554268736 -0.9598755853 0 -0.9622408774 -1.3639549658 -1.8089353154 0 -1.0806379585 -2.7845514195 -1.1727351744 0 1.1407532858 0.5488387228 0.195999285 0 0.6039612855 -1.3446944447 -0.1895208545 0 -1.3776052529 -0.3142860435 2.227831211 0 -2.367543017 -0.2718485307 0.7386565879 0 -1.9693211181 -0.9652814073 0.1651760559 0 0.9101818619 1.5607924471 0.1858881771 0 0.01828904 1.6457305684 -0.3175782802 0 -3.300038059 -0.5044129621 0.8316252767 0 0.7388357552 1.8397851811 1.151970448 0 1.3927144265 -0.927974741 0.2219697465 0 2.1512726187 -1.1499855721 -0.3634211039 0 3.5088643831 -1.5200871846 -1.4437260772 0 4.0964602511 -0.7597670261 -1.5439634567 0 -0.7761290236 -0.2932187622 3.0053382465 0 -0.0745740539 -0.9200599999 2.7864522113 0 -1.3587290021 1.6553561889 -1.0044104884 0 -1.8665453449 1.079381238 -0.3935270987 0 -1.250734091 1.1128729829 -1.8127861849 0 -0.9489333822 -0.1360988799 -3.1244244388 0 -1.6063843585 -0.2291243043 -3.8266271323 0 -0.0993836394 -0.0462118362 -3.5765270783 0 0.366142725 2.1448430433 2.6374893264 0 1.1535422801 2.247399908 3.1871875369 0 -0.0301328171 1.2735955128 2.8893121814 0 4.0677487622 -2.2154971164 -1.0730496324 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9288,-1.8554,-.9599;-.9622,-1.364,-1.8089;-1.0806,-2.7846,-1.1727;1.1408,.5488,.196;.604,-1.3447,-.1895;-1.3776,-.3143,2.2278;-2.3675,-.2718,.7387;-1.9693,-.9653,.1652;.9102,1.5608,.1859;.0183,1.6457,-.3176;-3.3,-.5044,.8316;.7388,1.8398,1.152;1.3927,-.928,.222;2.1513,-1.15,-.3634;3.5089,-1.5201,-1.4437;4.0965,-.7598,-1.544;-.7761,-.2932,3.0053;-.0746,-.9201,2.7865;-1.3587,1.6554,-1.0044;-1.8665,1.0794,-.3935;-1.2507,1.1129,-1.8128;-.9489,-.1361,-3.1244;-1.6064,-.2291,-3.8266;-.0994,-.0462,-3.5765;.3661,2.1448,2.6375;1.1535,2.2474,3.1872;-.0301,1.2736,2.8893;4.0677,-2.2155,-1.0731; 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/ CONF193 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 45 607.5680052233 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) -0.0253397663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.981615 0.000000 0.965221 1.561045 0.000000 3.376298 3.478667 4.233143 0.000000 1.789833 2.252968 2.424412 2.005552 0.000000 3.569042 4.191636 4.213580 3.348948 3.291191 0.000000 2.731822 3.107699 3.409284 3.643645 3.292772 1.788692 0.000000 1.772254 2.251725 2.426831 3.459201 2.625176 2.242425 0.984027 0.000000 4.045368 4.004926 4.969027 1.037938 2.945600 3.594360 3.795735 3.830537 0.000000 3.683413 3.499113 4.643957 1.651321 3.049927 3.502755 3.238045 3.316780 1.027699 0.000000 3.264616 3.629968 3.760616 4.608035 4.121896 2.383545 0.965545 1.557999 4.733709 4.117655 0.000000 4.571141 4.682369 5.486276 1.655887 3.458135 3.205748 3.778811 4.021974 1.020055 1.648156 4.680853 0.000000 2.765163 3.140138 3.392573 1.498378 0.982401 3.474876 3.851883 3.362722 2.535370 2.967173 4.751106 2.992149 0.000000 3.215580 3.439369 3.711070 2.054289 1.569180 4.457125 4.733434 4.158464 3.031561 3.516781 5.617979 3.637323 0.983556 0.000000 4.476494 4.488712 4.768211 3.546421 3.168952 6.229918 6.391640 5.736453 4.347483 4.845072 7.250515 5.069462 2.757396 1.774004 0.000000 5.176329 5.101540 5.571347 3.670984 3.791333 6.662603 6.872536 6.305323 4.304620 4.891004 7.772825 5.029848 3.233737 2.308616 0.966128 0.000000 4.264588 4.935417 4.873988 3.503696 3.635571 0.983227 2.769639 3.153077 3.772307 3.928409 3.337626 3.206212 3.585239 4.544477 6.297662 6.682510 0.000000 3.954681 4.701338 4.490396 3.216385 3.081743 1.541723 3.141871 3.234687 3.726568 4.028264 3.794434 3.309065 2.954584 3.863801 5.576331 6.014626 0.965930 0.000000 3.537296 3.149715 4.451791 2.985427 3.676480 3.785133 2.787491 2.934024 2.563925 1.538834 3.435740 3.013929 3.968381 4.538824 5.828371 5.990244 4.496048 4.759460 0.000000 3.132620 2.964969 4.019302 3.110122 3.467155 3.008802 1.832665 2.122112 2.877098 1.969548 2.462581 3.123266 3.876995 4.594980 6.062605 6.345345 3.824307 4.161874 0.981225 0.000000 3.105146 2.493576 3.953292 3.173731 3.480592 4.287128 3.110398 2.957605 2.977396 2.032241 3.715935 3.643703 3.910641 4.335301 5.451831 5.671996 5.041495 5.164219 0.979501 1.547463 0.000000 2.764375 1.799533 3.292528 3.982605 3.533531 5.372351 4.117557 3.542627 4.158596 3.462488 4.616674 5.004022 4.160377 4.273451 4.961062 5.323797 6.134211 6.026405 2.805656 3.126852 1.836140 0.000000 3.364864 2.402882 3.721527 4.932901 4.399848 6.059378 4.628499 4.075309 5.063318 4.297449 4.964228 5.879360 5.086661 5.192472 5.788832 6.165596 6.882527 6.823244 3.402574 3.683211 2.446017 0.966429 0.000000 3.287548 2.367562 3.773537 4.015468 3.694937 5.949478 4.880191 4.282721 4.213959 3.673862 5.466804 5.159291 4.175217 4.075269 4.443040 4.716522 6.621174 6.422751 3.331226 3.810684 2.404135 0.966546 1.538525 0.000000 5.533529 5.817814 6.396086 3.017967 4.497268 3.042333 4.113271 4.608644 2.578263 3.017042 4.870378 1.561642 4.041138 4.800838 6.321767 6.311622 2.717396 3.100008 4.059337 3.912437 4.846050 6.334964 7.163197 6.605410 0.000000 6.194132 6.517643 7.022893 3.439837 4.960579 3.726836 4.973928 5.404271 3.088438 3.732853 5.740690 2.116658 4.351175 5.014431 6.417699 6.331478 3.195535 3.420769 4.922552 4.827703 5.662811 7.066676 7.933723 7.251091 0.965756 0.000000 5.041284 5.468000 5.837152 3.024927 4.091055 2.185087 3.532308 4.024169 2.876660 3.228773 4.252960 1.982483 3.739802 4.605708 6.253350 6.388839 1.739218 2.196515 4.131826 3.766585 4.860600 6.244715 7.060211 6.599528 0.989708 1.561445 0.000000 5.010736 5.154362 5.180699 4.221296 3.679231 6.645472 6.962258 6.288279 5.080897 5.646055 7.799992 5.698920 3.238919 2.304727 0.966099 1.530273 6.617519 5.807990 6.665949 6.821570 6.317556 5.805096 6.612386 5.323363 6.817811 6.823465 6.683316 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2349,-1.1457,1.5333;1.7429,-1.533,.788;1.7366,-1.3335,2.3362;.011,1.1177,-.6527;.9132,.5459,1.0448;-2.2393,-.3499,1.3467;-1.3432,-1.851,.9687;-.4393,-1.687,1.3214;-.4692,.863,-1.5369;-.3895,-.1581,-1.6216;-1.654,-2.6599,1.3945;-1.4586,1.0791,-1.4147;.6729,1.4164,.658;1.5226,1.8877,.5059;3.06,2.7173,.1971;3.0435,3.1866,-.6472;-2.695,.5098,1.4883;-2.0118,1.0903,1.8478;-.294,-1.6939,-1.609;-.7557,-1.8942,-.7668;.6462,-1.8952,-1.4219;2.3646,-2.0914,-.8057;2.7661,-2.9696,-.8438;3.0077,-1.4957,-1.2131;-2.9681,1.3161,-1.0923;-3.1991,2.2525,-1.1424;-2.9682,1.0868,-.1296;3.2225,3.404,.8569; 0.7354768 0.5774397 0.4610429 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 9.26D-05 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.774598737745 -688.791550539322 -0.016951801577 -688.791616300697 -0.000065761375 -688.791628855036 -0.000012554339 -688.791635227198 -0.000006372162 -688.791635281187 -0.000000053989 -688.791635303769 -0.000000022581 -688.791635303890 -0.000000000121 -688.791635303929 -0.000000000039 -688.791635304 9 6.862930341745e+02 -2.829638214169e+03 8.469987574940e+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. PT2493S Tue Aug 1 13:10:37 2023 -19.17022 -19.14981 -19.14090 -19.13809 -19.13500 -19.13466 -19.12952 -19.12728 -19.12707 -1.07502 -1.04009 -1.03049 -1.02911 -1.02469 -1.02184 -1.01123 -1.00823 -1.00514 -0.56857 -0.56518 -0.55349 -0.55017 -0.54460 -0.54117 -0.54094 -0.53777 -0.53264 -0.53102 -0.44563 -0.44274 -0.42783 -0.41822 -0.41244 -0.40561 -0.39834 -0.39262 -0.38202 -0.34466 -0.34106 -0.33746 -0.33670 -0.33259 -0.33181 -0.33142 -0.32498 -0.00174 0.02802 0.03059 0.04725 0.06145 0.07080 0.08271 0.09389 0.09818 0.11106 0.11729 0.11949 0.13165 0.13365 0.14075 0.14327 0.14672 0.15219 0.16481 0.16603 0.17097 0.17531 0.17964 0.18995 0.19710 0.20412 0.20938 0.21293 0.21594 0.22688 0.23548 0.23704 0.24135 0.24507 0.25370 0.26018 0.26202 0.26853 0.27666 0.27711 0.28230 0.28728 0.28849 0.29549 0.30076 0.30532 0.32595 0.34351 0.37071 0.38749 0.40049 0.42325 0.44226 0.45350 0.45909 0.46967 0.48019 0.48506 0.48913 0.49720 0.50352 0.50774 0.52157 0.52339 0.52990 0.54106 0.54744 0.55420 0.55864 0.57051 0.57877 0.58497 0.59806 0.60820 0.62057 0.63768 0.64572 0.64918 0.65236 0.67048 0.67522 0.68088 0.69743 0.70933 0.72425 0.72905 0.73659 0.75415 0.76101 0.76917 0.77816 0.79500 0.80093 0.81825 0.82990 0.83973 0.84834 0.85307 0.85710 0.87017 0.87609 0.87973 0.88994 0.89371 0.89942 0.91171 0.91988 0.92475 0.92822 0.93086 0.94728 0.95348 0.96716 0.97412 0.98542 0.99031 0.99915 1.00170 1.00751 1.01706 1.02136 1.02643 1.03699 1.04155 1.04553 1.05443 1.06447 1.07413 1.08529 1.09088 1.09575 1.11262 1.11738 1.12675 1.13390 1.13782 1.14826 1.15204 1.15686 1.17022 1.18130 1.18552 1.19748 1.20270 1.21348 1.23314 1.23804 1.24634 1.25712 1.26463 1.27541 1.29026 1.30476 1.31038 1.31785 1.32425 1.33568 1.35615 1.36399 1.37450 1.38115 1.40488 1.42463 1.43904 1.44833 1.45877 1.46588 1.47864 1.49817 1.50565 1.51643 1.54024 1.54358 1.55103 1.55966 1.56737 1.57116 1.57741 1.57976 1.61173 1.62789 1.63607 1.64212 1.64716 1.66757 1.70730 1.72012 1.73912 1.75428 1.77441 1.78865 1.80543 1.81092 1.83001 1.85095 1.88975 1.90697 1.98035 2.00463 2.03052 2.06311 2.07142 2.15718 2.18186 2.18865 2.22147 2.25276 2.28929 2.30377 2.33920 2.34216 2.37102 2.67614 2.69086 2.69490 2.71200 2.73293 2.75278 2.77047 2.78080 2.79309 2.79964 2.80913 2.83464 2.86732 2.87077 2.90478 2.93363 2.94887 2.96711 3.01403 3.09823 3.11642 3.11780 3.13657 3.15097 3.16471 3.16906 3.17554 3.20501 3.22159 3.23952 3.24422 3.27693 3.28228 3.29549 3.30092 3.32306 3.32603 3.33206 3.33777 3.35667 3.37510 3.38102 3.38533 3.40307 3.41071 3.42136 3.43825 3.44829 3.45089 3.46685 3.47116 3.47308 3.48649 3.49405 3.51779 3.52341 3.53861 3.54894 3.56272 3.57133 3.59357 3.61179 3.61814 3.63184 3.66353 3.71473 3.79714 3.82972 3.84763 3.89106 3.90212 3.92339 3.94303 3.97108 3.98174 4.01127 4.01511 4.01983 4.02685 4.04748 4.05255 4.07514 4.12034 4.14245 4.16766 4.17047 4.18591 4.21138 4.21793 4.22420 4.23109 4.25092 4.27528 4.28070 4.30645 4.32417 4.34155 4.35604 4.36225 4.38795 4.40328 4.43862 4.55789 4.56638 4.62665 4.64020 4.65148 4.66373 4.66976 4.71736 4.73942 4.75293 4.75951 4.80940 4.83548 4.84847 4.86176 4.87255 4.89166 4.91710 4.93222 5.04051 5.04313 5.06366 5.07539 5.09978 5.11297 5.12219 5.14029 5.14896 5.15919 5.17189 5.18326 5.19151 5.21442 5.22148 5.22872 5.24151 5.25682 5.26915 5.28162 5.28853 5.30304 5.30789 5.32820 5.33611 5.35648 5.37202 5.38272 5.39368 5.40269 5.40381 5.41291 5.42534 5.43011 5.43261 5.44799 5.45128 5.46148 5.46428 5.47975 5.52550 5.53837 5.54626 5.55247 5.55724 5.56892 5.57591 5.58486 5.58674 5.59018 5.59572 5.61040 5.62151 5.63204 5.64705 5.66764 5.67437 5.71025 5.71937 5.72432 5.73726 5.74300 5.76928 5.78045 5.80726 5.82383 5.84461 5.88614 5.91799 5.95373 5.98469 6.73380 6.76962 6.91712 6.94214 6.94949 6.95680 6.97472 6.98090 6.98606 6.99339 6.99612 7.01406 7.02149 7.02758 7.05667 7.07143 7.08428 7.10322 7.17126 14.36616 14.37009 14.37234 14.37652 14.38166 14.38457 14.38724 14.39426 14.40218 14.40508 14.40988 14.41301 14.41804 14.42108 14.42749 14.42919 14.43670 14.44147 14.44629 14.45543 14.46387 14.47050 14.48264 14.49393 14.50889 14.51776 14.52159 14.63800 14.65318 14.66853 14.67418 14.67930 14.68868 14.69098 14.70214 14.85619 14.87765 15.04108 15.04946 15.05728 15.06013 15.06357 15.06587 15.06694 15.07250 49.95737 49.98214 49.99801 50.01558 50.02511 50.04846 50.05001 50.07384 50.07961 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 -0.726573 0.445078 0.309396 0.624170 0.469208 0.442023 -0.739306 0.446168 -0.838802 0.604114 0.297856 0.585020 -0.961784 0.515316 -0.623431 0.302408 -0.719748 0.284142 -0.842325 0.404270 0.437668 -0.585947 0.294520 0.287995 -0.833471 0.301152 0.514389 0.306494 1.00000 9.6228 -0.5393 2.4851 9.9531 -36.5626 -15.7870 -53.7406 -5.2283 -2.1092 -8.3880 -1.1992 19.5764 -18.3772 -5.2283 -2.1092 -8.3880 107.1952 31.9995 32.6201 63.5439 8.0063 -18.3292 37.7259 -3.2045 12.8306 22.9869 -1403.0209 -553.3795 -551.7018 -57.8441 -7.3860 92.8818 -43.0937 24.5141 -45.7190 -32.9452 -305.2777 -213.0692 -2.6091 -18.9366 -7.9971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ06 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF193 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7916353 RMSD=4.467e-09 Dipole=0.9400454,-2.412796,-2.937459 Quadrupole=11.5432009,-13.2633065,1.7201056,4.2438289,6.9720046,5.7823587 PG=C01 [X(H19O9)] 0 -0.9287512461 -1.8554268736 -0.9598755853 0 -0.9622408774 -1.3639549658 -1.8089353154 0 -1.0806379585 -2.7845514195 -1.1727351744 0 1.1407532858 0.5488387228 0.195999285 0 0.6039612855 -1.3446944447 -0.1895208545 0 -1.3776052529 -0.3142860435 2.227831211 0 -2.367543017 -0.2718485307 0.7386565879 0 -1.9693211181 -0.9652814073 0.1651760559 0 0.9101818619 1.5607924471 0.1858881771 0 0.01828904 1.6457305684 -0.3175782802 0 -3.300038059 -0.5044129621 0.8316252767 0 0.7388357552 1.8397851811 1.151970448 0 1.3927144265 -0.927974741 0.2219697465 0 2.1512726187 -1.1499855721 -0.3634211039 0 3.5088643831 -1.5200871846 -1.4437260772 0 4.0964602511 -0.7597670261 -1.5439634567 0 -0.7761290236 -0.2932187622 3.0053382465 0 -0.0745740539 -0.9200599999 2.7864522113 0 -1.3587290021 1.6553561889 -1.0044104884 0 -1.8665453449 1.079381238 -0.3935270987 0 -1.250734091 1.1128729829 -1.8127861849 0 -0.9489333822 -0.1360988799 -3.1244244388 0 -1.6063843585 -0.2291243043 -3.8266271323 0 -0.0993836394 -0.0462118362 -3.5765270783 0 0.366142725 2.1448430433 2.6374893264 0 1.1535422801 2.247399908 3.1871875369 0 -0.0301328171 1.2735955128 2.8893121814 0 4.0677487622 -2.2154971164 -1.0730496324