Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization basicity/ CONF51 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2006,-1.2796,.5173;-2.8749,-1.9475,.6794;-2.3791,-.9252,-.3908;.6205,1.1744,1.2921;1.8316,-1.0162,-2.6349;-.4607,-1.8063,.5843;3.6188,.1526,-.2524;4.1936,-.6056,-.1057;-.0809,1.8242,.9169;-.9971,1.5389,1.3227;3.0705,.1987,.5516;-.1245,1.6497,-.0875;1.5543,-.7321,-1.7578;2.3699,-.4162,-1.2994;1.6066,.1098,1.7308;1.6779,.0319,2.689;.4962,-2.0062,.6031;.8078,-1.7848,-.2902;-2.258,1.0261,1.8753;-2.332,.1373,1.4462;-2.9803,1.5466,1.5027;-2.5721,-.1407,-1.8795;-1.7664,.4129,-1.8812;-2.4171,-.7961,-2.5676;-.1855,1.2519,-1.5826;.0715,1.9744,-2.1668;.4857,.5301,-1.7183;1.1911,-.7377,1.4031; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228868/Gau-15566.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228868/" 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/ CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 15 25 14 27 16 28 18 28 20 21 23 24 25 26 27 0.9628 0.9911 1.8191 1.6994 1.6938 1.0271 1.516 0.9628 0.9778 0.9627 0.9743 1.7262 1.0419 1.0203 1.469 1.8818 1.5484 0.9874 1.6543 0.964 0.9991 0.9716 1.6528 0.9897 0.965 0.9775 0.9628 1.8144 0.964 0.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 11 4 4 10 7 5 5 14 4 4 4 11 11 16 6 6 18 10 10 20 3 3 23 12 12 12 23 23 26 1 1 1 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 15 14 27 27 11 16 28 16 28 28 18 28 28 20 21 21 23 24 24 23 26 27 26 27 27 106.0344 117.5671 115.6105 108.0297 100.8822 107.1714 104.3342 105.3661 96.2528 106.5613 106.2917 107.4031 162.3023 106.2292 115.6484 106.1603 106.9447 113.1096 103.3103 124.6897 99.0944 106.7548 104.4525 105.2965 97.7741 102.3895 107.9961 105.1303 99.7825 107.1233 104.5699 108.1843 112.4615 106.9444 118.6326 103.2919 106.3275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 1 22 13 15 1 9 1 9 9 7 1 22 13 15 3 4 6 10 12 14 20 23 27 28 3 4 6 10 12 14 20 23 27 28 22 15 17 19 25 13 19 25 25 17 22 15 17 19 25 13 19 25 25 17 4 1 4 6 1 4 4 6 1 8 4 1 4 6 1 4 4 6 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.134 175.2969 175.4743 175.9638 170.6751 169.8855 168.6865 174.1553 175.9357 182.2425 176.1356 182.0887 179.6097 183.025 183.8708 174.3518 182.4451 176.106 189.4633 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 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 10 12 12 12 8 14 4 4 12 12 4 4 4 10 10 10 7 7 7 5 5 5 14 14 14 4 4 11 11 16 16 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 11 11 19 19 19 19 25 25 25 25 25 25 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 11 16 28 11 16 28 15 15 20 21 20 21 23 26 27 23 26 27 4 16 28 12 23 26 12 23 26 6 18 6 18 6 18 12 26 27 12 26 27 120.2851 -138.538 -0.0677 101.1092 -107.1431 -5.9661 175.2689 -74.1868 -70.4735 40.0708 40.8576 151.402 -174.7424 -66.4902 -45.8649 62.3873 64.5219 172.7741 -65.0097 169.5313 -170.7781 63.7629 159.415 -58.1263 56.3731 46.678 -170.8633 -56.3639 -109.0072 -1.3612 -64.7783 -175.0988 47.5322 -62.7883 108.262 -117.8818 -1.4215 -4.0663 129.7899 -113.7498 -66.2407 158.5332 40.7675 -166.7693 80.8507 -46.3549 -48.0424 -160.4225 72.3719 -29.7144 76.4758 -137.9755 -31.7853 90.5206 -163.2892 -39.3451 -169.7078 72.0801 -147.9243 81.7131 -36.499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 629.8208048103 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= 1.53D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00181 0.00247 0.00293 0.00317 0.00369 0.00419 0.00538 0.00813 0.00859 0.01009 0.01090 0.01482 0.01560 0.01722 0.02162 0.02328 0.02815 0.02882 0.03315 0.03402 0.03954 0.04098 0.04222 0.04394 0.04590 0.04856 0.05080 0.05206 0.05369 0.05523 0.05543 0.05675 0.05862 0.06027 0.06148 0.06367 0.06526 0.06931 0.07114 0.07303 0.07531 0.07679 0.07984 0.08067 0.08266 0.08367 0.08481 0.08964 0.09558 0.09863 0.10374 0.10619 0.10674 0.11444 0.11972 0.12951 0.16823 0.22748 0.38367 0.39758 0.41973 0.46909 0.47222 0.47981 0.48455 0.48929 0.50932 0.51792 0.53083 0.54375 0.54506 0.54629 0.54782 0.54898 0.54907 0.58588 0.78264 -1.64100810e-07 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 1.82448 1.86804 3.43838 3.27902 3.28944 1.92651 2.95354 1.82367 1.85186 1.82428 1.85110 3.34428 1.95053 1.92362 2.86177 3.45704 2.96836 1.86411 3.23096 1.82512 1.88162 1.84734 3.21423 1.86742 1.82540 1.85328 1.82429 3.42445 1.82588 1.87321 1.85589 2.06481 2.05854 1.83581 1.79319 1.82528 1.83399 1.94090 1.67531 1.86279 1.85868 1.88132 2.88829 1.86363 2.06939 1.85821 1.85730 2.01257 1.76883 2.14083 1.75863 1.87219 1.83858 1.89338 1.69470 1.80371 1.93677 1.84920 1.75622 1.94827 1.83602 1.89358 1.98051 1.87752 2.03492 1.80191 1.86038 2.95963 3.02929 3.07981 3.07334 3.07451 2.89045 2.93849 2.99327 3.00129 3.03754 3.18360 3.05963 3.15883 3.10700 3.18591 3.18472 3.09244 3.20754 3.06236 3.36516 2.13087 -2.37045 0.05495 1.83681 -1.81859 -0.03673 3.04528 -1.23417 -1.18008 0.82365 0.70826 2.71199 -2.97750 -1.05247 -0.73506 1.18998 1.12976 3.05479 -0.97288 3.05179 -2.84106 1.18361 2.76388 -1.04860 0.95186 0.79438 -3.01810 -1.01764 -2.21727 -0.22957 -1.23525 3.07171 0.73600 -1.24022 1.91022 -2.06911 -0.01175 -0.05952 2.24433 -1.98149 -1.00823 2.90284 0.83054 -3.01007 1.31217 -0.87386 -0.87659 -2.83753 1.25963 -0.53858 1.32925 -2.41076 -0.54294 1.59343 -2.82193 -0.68637 -2.94940 1.27955 -2.68632 1.33383 -0.72041 0.00003 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00005 0.00013 -0.00033 0.00049 0.00005 -0.00019 -0.00001 -0.00002 -0.00001 -0.00002 -0.00006 -0.00011 0.00010 0.00030 0.00016 -0.00053 -0.00002 -0.00027 -0.00001 0.00002 -0.00004 -0.00026 0.00000 -0.00002 -0.00004 -0.00001 0.00022 -0.00001 0.00000 -0.00006 0.00014 -0.00013 -0.00023 0.00003 0.00020 0.00003 -0.00019 -0.00000 -0.00008 -0.00008 -0.00003 -0.00062 -0.00001 -0.00034 0.00029 0.00045 -0.00064 0.00023 -0.00003 0.00015 -0.00002 -0.00002 -0.00001 -0.00045 0.00037 0.00032 0.00004 -0.00023 -0.00050 -0.00001 0.00009 -0.00043 0.00015 -0.00002 0.00024 0.00006 0.00013 -0.00013 -0.00023 -0.00024 -0.00004 -0.00004 -0.00024 0.00005 -0.00008 -0.00007 -0.00008 0.00005 -0.00041 -0.00013 0.00017 0.00002 -0.00001 -0.00009 -0.00007 -0.00011 0.00036 -0.00014 0.00041 -0.00008 0.00038 -0.00011 0.00040 0.00091 0.00032 0.00083 0.00011 0.00062 -0.00022 -0.00051 -0.00028 -0.00057 -0.00008 -0.00037 0.00030 0.00051 0.00029 0.00050 0.00033 0.00016 -0.00000 0.00045 0.00029 0.00012 -0.00313 -0.00333 -0.00003 -0.00041 -0.00024 -0.00062 0.00002 -0.00024 -0.00033 0.00019 -0.00007 -0.00016 0.00310 0.00362 0.00353 0.00018 -0.00003 -0.00021 0.00021 -0.00001 -0.00019 0.00010 -0.00007 -0.00042 -0.00060 -0.00048 -0.00066 -0.00013 0.00038 0.00017 0.00052 0.00104 0.00083 0.00003 0.00004 -0.00010 -0.00007 -0.00004 -0.00002 0.00013 0.00002 0.00003 0.00001 0.00003 0.00018 -0.00003 -0.00001 0.00012 -0.00036 0.00005 0.00002 -0.00019 0.00003 0.00002 -0.00001 0.00016 0.00004 0.00003 0.00003 0.00001 -0.00021 0.00002 0.00004 -0.00009 0.00007 0.00012 -0.00011 0.00006 -0.00008 0.00003 0.00014 -0.00012 -0.00000 -0.00006 -0.00002 0.00004 -0.00008 0.00018 0.00015 -0.00001 0.00002 0.00005 -0.00001 0.00006 -0.00010 0.00006 0.00003 0.00017 0.00002 0.00003 -0.00015 0.00017 0.00016 0.00001 0.00001 0.00004 0.00017 -0.00008 -0.00004 -0.00008 -0.00004 0.00002 0.00014 0.00013 -0.00002 -0.00010 0.00005 -0.00018 0.00002 0.00005 0.00017 -0.00001 0.00012 0.00013 0.00004 -0.00033 -0.00033 0.00010 -0.00024 0.00028 -0.00033 -0.00009 -0.00013 0.00011 -0.00014 0.00010 -0.00000 -0.00007 -0.00008 -0.00015 -0.00021 -0.00028 0.00023 0.00039 0.00024 0.00041 0.00014 0.00031 0.00040 0.00022 0.00037 0.00020 -0.00003 -0.00004 -0.00011 0.00002 0.00001 -0.00006 -0.00040 -0.00028 0.00031 0.00049 0.00026 0.00044 0.00019 0.00014 0.00017 0.00024 0.00018 0.00022 0.00005 0.00004 0.00012 -0.00014 -0.00018 -0.00010 0.00000 -0.00005 0.00003 -0.00008 0.00002 -0.00006 0.00004 -0.00011 -0.00001 -0.00025 -0.00024 -0.00010 -0.00047 -0.00046 -0.00032 0.00002 -0.00001 0.00002 -0.00040 0.00045 0.00003 -0.00006 0.00001 0.00001 0.00001 0.00002 0.00013 -0.00014 0.00009 0.00043 -0.00020 -0.00048 -0.00000 -0.00047 0.00002 0.00004 -0.00005 -0.00010 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00014 0.00021 -0.00001 -0.00034 0.00010 0.00012 0.00005 -0.00005 -0.00013 -0.00008 -0.00014 -0.00005 -0.00058 -0.00009 -0.00016 0.00044 0.00044 -0.00062 0.00028 -0.00003 0.00020 -0.00011 0.00003 0.00002 -0.00027 0.00039 0.00035 -0.00012 -0.00006 -0.00034 -0.00001 0.00011 -0.00040 0.00032 -0.00010 0.00019 -0.00002 0.00009 -0.00011 -0.00009 -0.00011 -0.00006 -0.00014 -0.00018 -0.00012 -0.00006 -0.00003 0.00009 0.00004 -0.00029 0.00001 0.00021 -0.00031 -0.00033 0.00001 -0.00031 0.00016 0.00003 -0.00023 0.00029 0.00003 0.00024 -0.00002 0.00040 0.00084 0.00024 0.00068 -0.00010 0.00034 0.00000 -0.00012 -0.00003 -0.00016 0.00006 -0.00006 0.00070 0.00073 0.00067 0.00070 0.00030 0.00013 -0.00011 0.00047 0.00030 0.00006 -0.00352 -0.00361 0.00028 0.00007 0.00002 -0.00018 0.00021 -0.00010 -0.00017 0.00043 0.00012 0.00005 0.00315 0.00365 0.00365 0.00005 -0.00022 -0.00032 0.00021 -0.00005 -0.00015 0.00003 -0.00005 -0.00049 -0.00056 -0.00059 -0.00067 -0.00038 0.00014 0.00008 0.00005 0.00058 0.00051 1.82450 1.86803 3.43840 3.27862 3.28989 1.92654 2.95348 1.82369 1.85187 1.82428 1.85112 3.34441 1.95039 1.92372 2.86220 3.45683 2.96788 1.86411 3.23049 1.82514 1.88166 1.84729 3.21413 1.86746 1.82541 1.85327 1.82429 3.42446 1.82588 1.87326 1.85574 2.06502 2.05853 1.83548 1.79329 1.82540 1.83404 1.94085 1.67519 1.86271 1.85854 1.88127 2.88771 1.86354 2.06923 1.85865 1.85774 2.01194 1.76912 2.14080 1.75883 1.87207 1.83861 1.89340 1.69442 1.80410 1.93711 1.84909 1.75616 1.94793 1.83601 1.89369 1.98011 1.87785 2.03482 1.80210 1.86036 2.95972 3.02918 3.07972 3.07323 3.07445 2.89032 2.93830 2.99315 3.00122 3.03752 3.18369 3.05967 3.15854 3.10701 3.18611 3.18441 3.09210 3.20755 3.06205 3.36532 2.13091 -2.37068 0.05524 1.83684 -1.81835 -0.03674 3.04568 -1.23333 -1.17984 0.82433 0.70816 2.71233 -2.97750 -1.05258 -0.73509 1.18982 1.12981 3.05473 -0.97218 3.05252 -2.84040 1.18431 2.76418 -1.04847 0.95175 0.79485 -3.01780 -1.01758 -2.22080 -0.23318 -1.23497 3.07179 0.73602 -1.24041 1.91043 -2.06922 -0.01191 -0.05909 2.24445 -1.98143 -1.00508 2.90650 0.83419 -3.01002 1.31195 -0.87417 -0.87637 -2.83758 1.25948 -0.53855 1.32920 -2.41125 -0.54351 1.59284 -2.82260 -0.68675 -2.94926 1.27962 -2.68627 1.33440 -0.71990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.001133 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.189700e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 15 25 14 27 16 28 18 28 20 21 23 24 25 26 27 0.9655 0.9885 1.8195 1.7352 1.7407 1.0195 1.5629 0.965 0.98 0.9654 0.9796 1.7697 1.0322 1.0179 1.5144 1.8294 1.5708 0.9864 1.7097 0.9658 0.9957 0.9776 1.7009 0.9882 0.966 0.9807 0.9654 1.8121 0.9662 0.9913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 8 11 4 4 10 7 5 5 14 4 4 4 11 11 16 6 6 18 10 10 20 3 3 23 12 12 12 23 23 26 1 1 1 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 15 14 27 27 11 16 28 16 28 28 18 28 28 20 21 21 23 24 24 23 26 27 26 27 27 106.3345 118.305 117.9456 105.1844 102.7422 104.5811 105.0798 111.2056 95.9884 106.73 106.4947 107.7915 165.4866 106.7779 118.5671 106.4675 106.4156 115.3116 101.3468 122.6606 100.7618 107.2684 105.3427 108.4825 97.0991 103.3447 110.9686 105.9515 100.6241 111.6275 105.1963 108.4942 113.4748 107.5743 116.5925 103.2419 106.5918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 7 1 22 13 15 1 9 1 9 9 7 1 22 13 3 4 6 10 12 14 20 23 27 28 3 4 6 10 12 14 20 23 27 22 15 17 19 25 13 19 25 25 17 22 15 17 19 25 13 19 25 25 4 1 4 6 1 4 4 6 1 8 4 1 4 6 1 4 4 6 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.5743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.5657 176.4603 176.0893 176.1563 165.6108 168.3629 171.5017 171.9611 174.0383 182.4067 175.3039 180.9879 178.0181 182.5389 182.4709 177.1836 183.7785 175.4603 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 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 10 12 12 12 8 14 4 4 12 12 4 4 4 10 10 10 7 7 7 5 5 5 14 14 14 4 4 11 11 16 16 3 3 3 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 11 11 19 19 19 19 25 25 25 25 25 25 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 11 16 28 11 16 28 15 15 20 21 20 21 23 26 27 23 26 27 4 16 28 12 23 26 12 23 26 6 18 6 18 6 18 12 26 27 12 26 122.0901 -135.8168 3.1484 105.2415 -104.1974 -2.1044 174.4817 -70.7129 -67.6137 47.1918 40.5804 155.3858 -170.5982 -60.3019 -42.1156 68.1807 64.7303 175.0266 -55.7417 174.8549 -162.781 67.8157 158.3588 -60.0803 54.5377 45.5146 -172.9245 -58.3066 -127.0404 -13.1534 -70.7749 175.9963 42.1694 -71.0594 109.4477 -118.5516 -0.6731 -3.4101 128.5906 -113.5309 -57.7674 166.3207 47.5862 -172.4644 75.1818 -50.0683 -50.2246 -162.5784 72.1714 -30.8581 76.1602 -138.1265 -31.1082 91.2971 -161.6846 -39.3261 -168.9883 73.3127 -153.915 76.4227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0274168144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2006,-1.2796,.5173;-2.8749,-1.9475,.6794;-2.3791,-.9252,-.3908;.6205,1.1744,1.2921;1.8316,-1.0162,-2.6349;-.4607,-1.8063,.5843;3.6188,.1526,-.2524;4.1936,-.6056,-.1057;-.0809,1.8242,.9169;-.9971,1.5389,1.3227;3.0705,.1987,.5516;-.1245,1.6497,-.0875;1.5543,-.7321,-1.7578;2.3699,-.4162,-1.2994;1.6066,.1097,1.7308;1.6779,.0319,2.689;.4962,-2.0062,.6031;.8078,-1.7848,-.2902;-2.258,1.0262,1.8753;-2.332,.1373,1.4462;-2.9803,1.5466,1.5027;-2.5721,-.1407,-1.8795;-1.7664,.4129,-1.8812;-2.4171,-.7961,-2.5676;-.1856,1.2519,-1.5826;.0715,1.9743,-2.1668;.4857,.5301,-1.7183;1.1911,-.7377,1.4031; 0.000000 0.962793 0.000000 0.991062 1.560864 0.000000 3.818530 4.726462 4.029624 0.000000 5.124881 5.831165 4.772160 4.656878 0.000000 1.819118 2.420174 2.325381 3.248791 4.030165 0.000000 6.042319 6.888171 6.095532 3.524137 3.199482 4.602169 0.000000 6.459810 7.237495 6.586657 4.229607 3.484964 4.856019 0.962672 0.000000 3.779693 4.699781 3.814501 1.027098 4.933591 3.665393 4.224885 5.022087 0.000000 3.168749 4.011822 3.304192 1.658458 5.494785 3.467464 5.070497 5.795110 1.041875 0.000000 5.474558 6.322148 5.643461 2.739094 3.628333 4.060812 0.974321 1.529860 3.564670 4.351553 0.000000 3.640997 4.592653 3.435864 1.638268 4.174003 3.536687 4.034946 4.871615 1.020309 1.662054 3.566705 0.000000 4.424417 5.199505 4.168626 3.715965 0.962769 3.271034 2.703875 3.116297 4.045041 4.599655 2.915188 3.358754 0.000000 4.993554 5.811046 4.861804 3.508009 1.559909 3.673317 1.726156 2.187925 3.992183 4.694106 2.072504 3.458078 0.987425 0.000000 4.230555 5.041953 4.632254 1.516042 4.514167 3.042918 2.825607 3.252282 2.539564 2.998044 1.881830 2.945159 3.589084 3.168829 0.000000 4.634530 5.355752 5.182678 2.091648 5.428284 3.518823 3.526173 3.813919 3.073475 3.360584 2.556482 3.684374 4.513630 4.072760 0.964028 0.000000 2.794350 3.372512 3.228612 3.256760 3.639767 0.977792 3.891366 4.016830 3.886293 3.913528 3.389798 3.771949 2.883840 3.107789 2.642306 3.146584 0.000000 3.155624 3.811677 3.302304 3.360876 2.671406 1.540913 3.414170 3.590045 3.907851 4.111697 3.124474 3.564500 1.954253 2.309042 2.882999 3.596240 0.971650 0.000000 2.676530 3.263924 2.992919 2.940747 6.421641 3.594396 6.310905 6.943405 2.508997 1.469037 5.552429 2.965325 5.551983 5.794519 3.974398 4.140297 4.289474 4.689340 0.000000 1.699360 2.286753 2.122720 3.133145 5.943190 2.832373 6.188539 6.748671 2.862333 1.939466 5.476376 3.084255 5.111277 5.472906 3.948948 4.199372 3.647546 4.070395 0.989724 0.000000 3.092924 3.591308 3.171214 3.626079 6.844080 4.293426 6.969355 7.660550 2.970936 1.991316 6.271589 3.270314 6.032074 6.350476 4.812044 5.039842 5.051513 5.353698 0.965032 1.552237 0.000000 2.679542 3.147094 1.693773 4.688362 4.552913 3.647276 6.407856 7.009807 4.229186 3.944057 6.153344 3.522424 4.170348 4.983489 5.527934 6.242045 4.365557 4.080748 3.944413 3.345956 3.801693 0.000000 2.967486 3.654673 2.094509 4.043133 3.944059 3.564890 5.632190 6.301743 3.558348 3.482079 5.418476 2.728221 3.514766 4.258477 4.951315 5.735437 4.140449 3.739990 3.837826 3.386395 3.769580 0.977489 0.000000 3.130026 3.475319 2.180872 5.292099 4.254843 3.844751 6.533900 7.056802 4.946157 4.754218 6.389971 4.169969 4.053617 4.966612 5.957013 6.714573 4.472662 4.069833 4.804634 4.121765 4.729952 0.962823 1.534935 0.000000 3.857283 4.752375 3.312314 2.986567 3.212483 3.758165 4.177476 4.980850 2.566320 3.030199 4.033102 1.548393 2.644631 3.064759 3.936367 4.817448 3.982120 3.446489 4.037714 3.876008 4.173333 2.778973 1.814429 3.184938 0.000000 4.791169 5.671228 4.191268 3.592332 3.501436 4.705867 4.423462 5.281658 3.091075 3.675364 4.419990 2.113624 3.113026 3.427710 4.585217 5.471054 4.867997 4.265511 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4.293440 3.019959 3.553789 3.458592 2.095294 1.709748 2.202841 3.698775 4.651067 3.367640 2.623773 4.624969 4.342211 5.025269 3.153128 2.255967 3.370336 0.991261 1.569442 0.000000 3.664701 4.410624 4.108525 2.011618 4.109493 2.215896 3.078344 3.465094 2.895597 3.136355 2.240166 3.098922 3.209011 3.021606 0.995711 1.579613 1.700898 2.063901 3.891726 3.689465 4.791323 5.087111 4.586052 5.515232 3.859959 4.656347 3.482752 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.49D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 1.65510064e-02 1.29133876e+00 -6.91791371e-02 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 0.002053479 0.000319474 0.000748904 -0.001862565 -0.002211427 0.000738925 -0.000368221 -0.000385291 -0.000163121 -0.000938403 0.001289482 -0.000677577 0.000365055 -0.001027207 -0.002393961 -0.003143488 0.000346318 0.000076272 0.000312003 0.001952204 -0.001239698 0.002784711 -0.002094484 0.000049526 -0.000248725 0.000673947 0.000324382 0.002416264 0.000538010 -0.001366144 -0.002563629 0.000455407 0.002836216 0.000299808 0.000121611 0.001373056 -0.001390786 -0.001576511 0.001696809 0.000788670 -0.000059107 0.000125297 0.002222971 -0.000469609 -0.000675437 0.000667898 0.000179038 0.001986861 0.000695960 -0.001711642 0.001054554 0.001505163 0.001171142 -0.003260455 -0.001530094 0.000394505 0.001882694 0.000260472 -0.001257184 -0.000334306 -0.001752425 0.001207586 0.000321939 -0.001958994 0.000585934 0.000369838 0.002710658 0.002039032 0.000489050 -0.000316599 -0.002083591 -0.002498902 -0.001612835 -0.000047747 -0.000259159 0.000154154 0.001742299 -0.001458501 0.000181205 -0.000217774 -0.000163211 0.000268292 0.000125582 0.000416149 0.003260455 0.001385423 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.772136767380 -688.772137242411 -0.000000475030 -688.772137242139 0.000000000271 -688.772137248283 -0.000000006143 -688.772137248416 -0.000000000133 -688.772137248440 -0.000000000025 -688.772137248 6 6.863611786575e+02 -2.864285683838e+03 8.637618852742e+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) PT13220.200S Tue Aug 1 12:21:56 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 -0.761202 0.347754 0.442853 0.504294 0.358002 0.378241 -0.694077 0.317542 -0.670146 0.522962 0.380239 0.457186 -0.767766 0.427884 -0.753605 0.350390 -0.675277 0.327898 -0.722723 0.423877 0.327842 -0.714664 0.400829 0.319402 -0.748811 0.349389 0.454436 0.417251 1.00000 -19.17886 -19.14480 -19.14256 -19.13936 -19.13598 -19.13465 -19.12942 -19.12924 -19.11920 -1.08419 -1.03712 -1.03376 -1.03248 -1.02357 -1.01747 -1.01364 -1.00895 -1.00059 -0.57752 -0.57580 -0.55732 -0.55256 -0.55026 -0.54396 -0.54220 -0.53384 -0.53377 -0.52757 -0.44853 -0.43862 -0.43182 -0.41549 -0.41077 -0.40566 -0.39895 -0.39469 -0.38052 -0.34615 -0.34183 -0.34016 -0.33555 -0.33316 -0.32848 -0.32767 -0.32223 0.00004 0.03112 0.04035 0.05323 0.06571 0.07207 0.07963 0.09869 0.10447 0.11525 0.12369 0.12731 0.13480 0.13675 0.14578 0.14827 0.15529 0.15980 0.16709 0.17061 0.17348 0.18442 0.19098 0.19726 0.20406 0.21264 0.21501 0.21656 0.22656 0.23363 0.23921 0.24814 0.25447 0.26275 0.26674 0.27164 0.27372 0.28004 0.28154 0.28649 0.29310 0.29607 0.29956 0.30514 0.32583 0.33573 0.36644 0.37596 0.38586 0.40197 0.45186 0.45457 0.46513 0.46893 0.48944 0.50066 0.50837 0.51467 0.52427 0.53767 0.55185 0.55389 0.55929 0.57799 0.58170 0.59785 0.60482 0.61048 0.62793 0.64007 0.65233 0.66203 0.68732 0.69418 0.89207 0.92976 0.94182 0.94401 0.96632 0.98344 0.98530 0.99672 1.01109 1.01650 1.03325 1.04022 1.04929 1.05364 1.05912 1.06585 1.06875 1.07969 1.08498 1.08769 1.10525 1.10643 1.11428 1.12632 1.14258 1.14375 1.15256 1.19500 1.20670 1.21918 1.23698 1.25248 1.27330 1.27954 1.29693 1.31165 1.33044 1.33677 1.34406 1.34890 1.35830 1.36426 1.37471 1.40506 1.41614 1.43939 1.44645 1.45751 1.47296 1.49068 1.50159 1.53276 1.56308 1.56694 1.57762 1.58707 1.59753 1.60960 1.61569 1.63270 1.63690 1.64348 1.68298 1.69660 1.70354 1.73470 1.75727 1.77579 1.79099 1.80368 1.83793 1.87342 1.88896 2.00427 2.01581 2.01858 2.03221 2.03614 2.04577 2.05733 2.19681 2.22161 2.27097 2.27907 2.28432 2.29158 2.32806 2.35111 2.36205 2.37448 2.40454 2.42760 2.46024 2.55951 2.58161 2.59686 2.59832 2.60694 2.61793 2.65431 2.68896 2.69890 2.70610 2.72533 2.72852 2.74179 2.76873 2.78335 2.81560 2.82599 2.86439 2.89612 3.06829 3.07280 3.08420 3.09654 3.10616 3.10729 3.12345 3.13279 3.14554 3.14959 3.15781 3.16313 3.17592 3.18437 3.19401 3.20641 3.27126 3.27803 3.28615 3.29192 3.30206 3.31321 3.32543 3.32777 3.33832 3.35048 3.50798 3.67460 3.68657 3.69966 3.70319 3.70984 3.72046 3.73459 3.76339 3.85872 3.86625 3.89865 3.90725 3.90912 3.91535 3.93582 3.93790 3.94723 3.94873 4.96041 4.99741 5.00090 5.01349 5.03386 5.04306 5.04459 5.05439 5.16479 5.36220 5.37805 5.39218 5.42218 5.43158 5.45680 5.46787 5.49194 5.63729 5.64746 5.65273 5.65588 5.66154 5.67093 5.68096 5.71859 5.72927 5.75003 49.85735 49.86887 49.88154 49.90533 49.90907 49.92810 49.93026 49.93401 49.97111 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 -0.743612 0.347072 0.424306 0.489840 0.358271 0.376928 -0.717423 0.322139 -0.632515 0.518028 0.392961 0.458103 -0.746738 0.410102 -0.734662 0.352764 -0.703006 0.348891 -0.729858 0.420082 0.332383 -0.725909 0.406136 0.322594 -0.728793 0.347670 0.433968 0.400277 1.00000 9.05215486e-03 1.13801569e+00 -2.51262694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0230 2.8925 -0.6386 2.9623 -34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768 7.3390 6.2525 -13.5915 -1.1382 -2.0314 -2.0768 -7.7331 43.7111 -29.0947 -29.1294 -9.9609 51.6692 27.6192 12.7688 7.0527 18.3681 -1139.1469 -561.9133 -509.8900 -80.0043 -92.1986 63.4242 -9.0599 50.1516 -43.4372 -306.0594 -279.0232 -190.5774 48.2795 -16.0661 -16.2982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7721372 4.242E-9 2.419E-5 5.3180879,-9.8460497,4.5279619,-1.963945,-0.4305925,2.2846977 C01 [X(H19O9)] -0.0669816 -0.0373142 -1.1629341 0.000037534 0.000014783 0.000046100 -0.000026609 -0.000023075 -0.000007643 -0.000008777 -0.000009288 -0.000030604 -0.000000360 0.000002289 -0.000000442 0.000013266 -0.000005075 -0.000027025 -0.000032120 0.000008862 0.000000102 -0.000002888 0.000037863 -0.000026113 0.000019068 -0.000009762 -0.000010535 -0.000017589 0.000002515 0.000022979 0.000031548 0.000004662 -0.000004906 -0.000004869 -0.000021696 0.000040432 -0.000002704 -0.000000769 0.000002637 -0.000061864 0.000034854 0.000026864 0.000021987 -0.000011579 -0.000003589 0.000030407 0.000032857 -0.000066684 -0.000009173 -0.000012397 0.000025200 0.000033188 0.000002224 -0.000037886 0.000002155 -0.000006210 -0.000013081 0.000033951 0.000019685 0.000046619 -0.000013989 -0.000038502 -0.000015459 -0.000031609 -0.000005969 -0.000005157 -0.000017818 0.000002597 0.000024568 0.000025052 0.000028856 -0.000003733 -0.000005027 -0.000009830 -0.000012114 -0.000043920 0.000008607 0.000041720 0.000007057 0.000017414 -0.000011478 0.000024026 -0.000040580 -0.000026760 0.000000076 -0.000023337 0.000025988 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,-1.3057,.5101;-2.9459,-1.9975,.6705;-2.4605,-.9702,-.4043;.6409,1.2064,1.2989;1.8429,-1.188,-2.6008;-.5305,-1.7616,.5331;3.6295,.1998,-.2291;4.3307,-.4361,-.0394;-.0703,1.8274,.9144;-.9724,1.5339,1.3211;3.0593,.1955,.5674;-.1052,1.6425,-.086;1.5905,-.8025,-1.7529;2.4215,-.4873,-1.3248;1.6612,.1094,1.7441;1.7873,.0254,2.698;.4319,-1.9459,.5435;.756,-1.6786,-.3392;-2.2492,.9988,1.935;-2.3822,.1371,1.4699;-3.0055,1.5496,1.6949;-2.5702,-.1305,-1.9251;-1.7366,.3859,-1.9071;-2.4776,-.7345,-2.6725;-.1647,1.2342,-1.6016;.0618,1.9552,-2.2036;.5095,.5221,-1.7465;1.2063,-.7195,1.432; Gaussian 16 GINC-CIBELES05 LAMSABHI Optimization basicity/ CONF51 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,-1.3057,.5101;-2.9459,-1.9975,.6705;-2.4605,-.9702,-.4043;.6409,1.2064,1.2989;1.8429,-1.188,-2.6008;-.5305,-1.7616,.5331;3.6295,.1998,-.2291;4.3307,-.4361,-.0394;-.0703,1.8274,.9144;-.9724,1.5339,1.3211;3.0593,.1955,.5674;-.1052,1.6425,-.086;1.5905,-.8025,-1.7529;2.4215,-.4873,-1.3248;1.6612,.1094,1.7441;1.7873,.0254,2.698;.4319,-1.9459,.5435;.756,-1.6786,-.3392;-2.2492,.9988,1.935;-2.3822,.1371,1.4699;-3.0055,1.5496,1.6949;-2.5702,-.1305,-1.9251;-1.7366,.3859,-1.9071;-2.4776,-.7345,-2.6725;-.1647,1.2342,-1.6016;.0618,1.9552,-2.2036;.5095,.5221,-1.7465;1.2063,-.7195,1.432; Optimization basicity/ CONF51 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/CONF51/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 7 9 9 10 11 12 13 13 15 15 17 17 19 19 22 22 23 25 25 2 3 6 20 22 9 15 13 17 8 11 14 10 12 19 15 25 14 27 16 28 18 28 20 21 23 24 25 26 27 0.9655 0.9885 1.8195 1.7352 1.7407 1.0195 1.5629 0.965 0.98 0.9654 0.9796 1.7697 1.0322 1.0179 1.5144 1.8294 1.5708 0.9864 1.7097 0.9658 0.9957 0.9776 1.7009 0.9882 0.966 0.9807 0.9654 1.8121 0.9662 0.9913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 8 8 11 4 4 10 7 5 5 14 4 4 4 11 11 16 6 6 18 10 10 20 3 3 23 12 12 12 23 23 26 1 1 1 1 1 1 7 7 7 9 9 9 11 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 3 6 20 6 20 20 11 14 14 10 12 12 15 14 27 27 11 16 28 16 28 28 18 28 28 20 21 21 23 24 24 23 26 27 26 27 27 106.3345 118.305 117.9456 105.1844 102.7422 104.5811 105.0798 111.2056 95.9884 106.73 106.4947 107.7915 165.4866 106.7779 118.5671 106.4675 106.4156 115.3116 101.3468 122.6606 100.7618 107.2684 105.3427 108.4825 97.0991 103.3447 110.9686 105.9515 100.6241 111.6275 105.1963 108.4942 113.4748 107.5743 116.5925 103.2419 106.5918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 7 1 22 13 15 1 9 1 9 9 7 1 22 13 15 3 4 6 10 12 14 20 23 27 28 3 4 6 10 12 14 20 23 27 28 22 15 17 19 25 13 19 25 25 17 22 15 17 19 25 13 19 25 25 17 4 1 4 6 1 4 4 6 1 8 4 1 4 6 1 4 4 6 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.5743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.5657 176.4603 176.0893 176.1563 165.6108 168.3629 171.5017 171.9611 174.0383 182.4067 175.3039 180.9879 178.0181 182.5389 182.4709 177.1836 183.7785 175.4603 192.8094 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 3 3 20 20 2 2 3 3 6 6 2 2 6 6 20 20 8 8 11 11 10 10 10 12 12 12 8 14 4 4 12 12 4 4 4 10 10 10 7 7 7 5 5 5 14 14 14 4 4 11 11 16 16 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 22 22 22 22 22 22 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 15 15 15 15 15 15 11 11 19 19 19 19 25 25 25 25 25 25 15 15 15 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 25 25 18 28 18 28 18 28 10 21 10 21 10 21 23 24 23 24 23 24 5 27 5 27 11 16 28 11 16 28 15 15 20 21 20 21 23 26 27 23 26 27 4 16 28 12 23 26 12 23 26 6 18 6 18 6 18 12 26 27 12 26 27 122.0901 -135.8168 3.1484 105.2415 -104.1974 -2.1044 174.4817 -70.7129 -67.6137 47.1918 40.5804 155.3858 -170.5982 -60.3019 -42.1156 68.1807 64.7303 175.0266 -55.7417 174.8549 -162.781 67.8157 158.3588 -60.0803 54.5377 45.5146 -172.9245 -58.3066 -127.0404 -13.1534 -70.7749 175.9963 42.1694 -71.0594 109.4477 -118.5516 -0.6731 -3.4101 128.5906 -113.5309 -57.7674 166.3207 47.5862 -172.4644 75.1818 -50.0683 -50.2246 -162.5784 72.1714 -30.8581 76.1602 -138.1265 -31.1082 91.2971 -161.6846 -39.3261 -168.9883 73.3127 -153.915 76.4227 -41.2762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00043 0.00074 0.00145 0.00160 0.00174 0.00230 0.00251 0.00272 0.00292 0.00364 0.00408 0.00490 0.00532 0.00549 0.00645 0.00668 0.00727 0.00766 0.00819 0.00892 0.00941 0.00968 0.01070 0.01084 0.01142 0.01210 0.01265 0.01305 0.01393 0.01459 0.01515 0.01598 0.01618 0.01684 0.01845 0.01904 0.01929 0.02093 0.02185 0.02205 0.02231 0.02493 0.02621 0.02875 0.03245 0.03280 0.04129 0.04279 0.04634 0.04866 0.05155 0.05385 0.05737 0.06107 0.06210 0.06571 0.06968 0.12918 0.32113 0.33884 0.34398 0.40724 0.42068 0.42809 0.43367 0.44258 0.45475 0.46024 0.46346 0.47248 0.52386 0.52409 0.52473 0.52560 0.52699 0.52731 0.52761 Angle between quadratic step and forces= 81.53 degrees. 1 2 3 0.00103768 0.00000488 0.00000000 0.00001474 0.00000124 0.00000124 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 1.82448 1.86804 3.43838 3.27902 3.28944 1.92651 2.95354 1.82367 1.85186 1.82428 1.85110 3.34428 1.95053 1.92362 2.86177 3.45704 2.96836 1.86411 3.23096 1.82512 1.88162 1.84734 3.21423 1.86742 1.82540 1.85328 1.82429 3.42445 1.82588 1.87321 1.85589 2.06481 2.05854 1.83581 1.79319 1.82528 1.83399 1.94090 1.67531 1.86279 1.85868 1.88132 2.88829 1.86363 2.06939 1.85821 1.85730 2.01257 1.76883 2.14083 1.75863 1.87219 1.83858 1.89338 1.69470 1.80371 1.93677 1.84920 1.75622 1.94827 1.83602 1.89358 1.98051 1.87752 2.03492 1.80191 1.86038 2.95963 3.02929 3.07981 3.07334 3.07451 2.89045 2.93849 2.99327 3.00129 3.03754 3.18360 3.05963 3.15883 3.10700 3.18591 3.18472 3.09244 3.20754 3.06236 3.36516 2.13087 -2.37045 0.05495 1.83681 -1.81859 -0.03673 3.04528 -1.23417 -1.18008 0.82365 0.70826 2.71199 -2.97750 -1.05247 -0.73506 1.18998 1.12976 3.05479 -0.97288 3.05179 -2.84106 1.18361 2.76388 -1.04860 0.95186 0.79438 -3.01810 -1.01764 -2.21727 -0.22957 -1.23525 3.07171 0.73600 -1.24022 1.91022 -2.06911 -0.01175 -0.05952 2.24433 -1.98149 -1.00823 2.90284 0.83054 -3.01007 1.31217 -0.87386 -0.87659 -2.83753 1.25963 -0.53858 1.32925 -2.41076 -0.54294 1.59343 -2.82193 -0.68637 -2.94940 1.27955 -2.68632 1.33383 -0.72041 0.00003 0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00003 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00010 -0.00014 0.00004 -0.00023 0.00004 0.00016 0.00006 0.00005 0.00005 0.00006 0.00061 -0.00030 0.00009 0.00115 -0.00011 -0.00030 0.00004 -0.00118 0.00008 0.00002 0.00001 0.00053 0.00009 0.00006 0.00010 0.00003 -0.00089 0.00005 0.00018 -0.00020 0.00079 0.00024 -0.00165 -0.00006 0.00049 0.00017 0.00006 0.00036 0.00008 -0.00019 0.00001 -0.00199 -0.00015 0.00063 0.00148 0.00190 -0.00178 -0.00004 0.00038 -0.00011 -0.00033 0.00027 -0.00025 0.00023 -0.00007 0.00034 -0.00034 0.00096 0.00001 0.00005 -0.00030 -0.00001 0.00043 0.00012 -0.00013 -0.00008 0.00007 0.00019 -0.00016 -0.00001 0.00012 0.00022 0.00031 -0.00026 -0.00024 -0.00023 0.00023 0.00018 -0.00022 0.00005 0.00028 -0.00058 -0.00050 0.00016 -0.00050 0.00042 -0.00030 -0.00003 0.00072 0.00098 0.00117 0.00144 0.00081 0.00099 0.00044 0.00063 -0.00121 -0.00102 -0.00029 0.00033 -0.00053 0.00009 -0.00036 0.00025 0.00327 0.00167 0.00275 0.00115 0.00049 0.00131 0.00016 0.00047 0.00129 0.00014 -0.00971 -0.00948 0.00116 0.00148 0.00097 0.00130 -0.00054 -0.00057 -0.00045 -0.00055 -0.00058 -0.00045 0.00994 0.01007 0.01039 -0.00053 -0.00023 -0.00043 0.00105 0.00135 0.00115 -0.00104 -0.00076 -0.00293 -0.00266 -0.00329 -0.00301 0.00028 0.00049 0.00055 -0.00008 0.00012 0.00019 0.00007 0.00010 -0.00014 0.00004 -0.00023 0.00004 0.00016 0.00006 0.00005 0.00005 0.00006 0.00061 -0.00030 0.00009 0.00115 -0.00011 -0.00030 0.00004 -0.00118 0.00008 0.00002 0.00001 0.00053 0.00009 0.00006 0.00010 0.00003 -0.00089 0.00005 0.00018 -0.00020 0.00079 0.00024 -0.00165 -0.00006 0.00049 0.00017 0.00006 0.00036 0.00008 -0.00019 0.00001 -0.00200 -0.00015 0.00063 0.00148 0.00191 -0.00178 -0.00004 0.00038 -0.00012 -0.00033 0.00027 -0.00025 0.00023 -0.00008 0.00034 -0.00034 0.00096 0.00001 0.00005 -0.00030 -0.00001 0.00043 0.00012 -0.00013 -0.00008 0.00007 0.00019 -0.00016 -0.00001 0.00013 0.00022 0.00031 -0.00026 -0.00023 -0.00024 0.00023 0.00018 -0.00023 0.00005 0.00028 -0.00057 -0.00050 0.00016 -0.00050 0.00042 -0.00030 -0.00003 0.00072 0.00098 0.00117 0.00144 0.00081 0.00099 0.00044 0.00063 -0.00121 -0.00102 -0.00029 0.00033 -0.00053 0.00009 -0.00036 0.00025 0.00327 0.00167 0.00276 0.00116 0.00049 0.00130 0.00016 0.00047 0.00129 0.00014 -0.00971 -0.00948 0.00116 0.00148 0.00097 0.00130 -0.00054 -0.00057 -0.00045 -0.00055 -0.00058 -0.00046 0.00995 0.01007 0.01039 -0.00053 -0.00023 -0.00043 0.00105 0.00135 0.00115 -0.00104 -0.00076 -0.00293 -0.00266 -0.00329 -0.00301 0.00028 0.00049 0.00055 -0.00008 0.00012 0.00019 1.82455 1.86815 3.43824 3.27906 3.28922 1.92655 2.95370 1.82374 1.85191 1.82432 1.85116 3.34490 1.95023 1.92371 2.86293 3.45692 2.96806 1.86416 3.22978 1.82520 1.88164 1.84735 3.21476 1.86750 1.82546 1.85337 1.82432 3.42356 1.82593 1.87339 1.85568 2.06560 2.05878 1.83416 1.79313 1.82577 1.83416 1.94097 1.67567 1.86287 1.85849 1.88132 2.88629 1.86348 2.07002 1.85969 1.85921 2.01078 1.76879 2.14121 1.75851 1.87185 1.83884 1.89313 1.69493 1.80363 1.93711 1.84886 1.75718 1.94828 1.83608 1.89328 1.98050 1.87795 2.03505 1.80178 1.86030 2.95970 3.02948 3.07965 3.07333 3.07463 2.89067 2.93880 2.99301 3.00105 3.03731 3.18383 3.05981 3.15861 3.10705 3.18618 3.18414 3.09194 3.20770 3.06186 3.36558 2.13058 -2.37048 0.05567 1.83779 -1.81742 -0.03529 3.04609 -1.23318 -1.17964 0.82428 0.70705 2.71097 -2.97779 -1.05214 -0.73558 1.19006 1.12939 3.05504 -0.96961 3.05346 -2.83831 1.18476 2.76437 -1.04729 0.95202 0.79485 -3.01681 -1.01750 -2.22698 -0.23905 -1.23410 3.07320 0.73697 -1.23892 1.90968 -2.06969 -0.01220 -0.06007 2.24375 -1.98194 -0.99829 2.91291 0.84093 -3.01060 1.31194 -0.87429 -0.87553 -2.83618 1.26078 -0.53962 1.32848 -2.41370 -0.54560 1.59015 -2.82494 -0.68609 -2.94892 1.28010 -2.68641 1.33395 -0.72021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000012 0.003873 0.001038 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.548775e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 625.4058202868 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) -0.0269091699 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965475 0.000000 0.988526 1.564021 0.000000 3.941305 4.850292 4.154205 0.000000 5.175682 5.855712 4.836479 4.731372 0.000000 1.819511 2.430779 2.286924 3.281428 3.972850 0.000000 6.154254 6.990930 6.203845 3.504251 3.277622 4.661917 0.000000 6.701876 7.475959 6.821888 4.254768 3.648969 5.071033 0.965365 0.000000 3.862021 4.791541 3.908822 1.019465 5.010985 3.638451 4.200631 5.039994 0.000000 3.234454 4.097391 3.385521 1.646363 5.542191 3.417055 5.035910 5.818421 1.032175 0.000000 5.557958 6.393891 5.724580 2.721304 3.664818 4.088734 0.979561 1.543861 3.546504 4.314350 0.000000 3.718670 4.678833 3.531990 1.632421 4.258092 3.485979 4.006247 4.898938 1.017938 1.656403 3.540414 0.000000 4.521836 5.280153 4.272900 3.775025 0.965047 3.262589 2.735657 3.252467 4.097448 4.634256 2.921760 3.410560 0.000000 5.123629 5.922019 4.991402 3.594821 1.566520 3.713434 1.769718 2.302120 4.071946 4.754369 2.110250 3.529131 0.986446 0.000000 4.376253 5.178516 4.771761 1.562945 4.538101 3.125785 2.788513 3.256408 2.576499 3.023936 1.829384 2.969860 3.614600 3.217437 0.000000 4.816347 5.532210 5.353378 2.160173 5.436208 3.640293 3.462948 3.764966 3.143088 3.433231 2.487255 3.734560 4.531458 4.104561 0.965814 0.000000 2.798166 3.380599 3.196317 3.248318 3.528703 0.979963 3.927503 4.221287 3.824650 3.832191 3.389561 3.682586 2.814797 3.094523 2.678952 3.219425 0.000000 3.185834 3.850348 3.294218 3.319644 2.556708 1.556575 3.434738 3.796295 3.813992 4.007975 3.104708 3.440266 1.860768 2.272492 2.890755 3.632020 0.977573 0.000000 2.709713 3.325948 3.064910 2.966528 6.488486 3.540977 6.315085 7.017894 2.544768 1.514386 5.540301 3.015845 5.620317 5.886350 4.014792 4.221635 4.218473 4.622889 0.000000 1.735181 2.348015 2.178232 3.211211 6.014789 2.812670 6.247455 6.904230 2.917327 1.990152 5.516083 3.141924 5.201083 5.592392 4.052781 4.347962 3.621620 4.051853 0.988194 0.000000 3.172601 3.692494 3.324547 3.683858 7.032361 4.294056 7.038937 7.795471 3.049883 2.067223 6.315528 3.404662 6.208245 6.535964 4.884138 5.128322 5.035846 5.357902 0.965960 1.560216 0.000000 2.718274 3.219335 1.740698 4.742684 4.588070 3.586615 6.435977 7.160374 4.259819 3.982590 6.165188 3.549956 4.218144 5.040279 5.605862 6.354892 4.289798 3.996881 4.034705 3.410728 4.014534 0.000000 3.002091 3.713054 2.149719 4.074860 3.971344 3.467136 5.625452 6.401239 3.579896 3.510421 5.399979 2.749018 3.536370 4.288517 4.995310 5.809846 4.018098 3.596293 3.924270 3.447112 3.992272 0.980711 0.000000 3.238827 3.604208 2.280500 5.409657 4.344832 3.888735 6.643763 7.305776 5.022401 4.833203 6.482156 4.238911 4.171312 5.087065 6.111327 6.899878 4.502820 4.097746 4.928023 4.234167 4.956767 0.965371 1.545986 0.000000 3.928742 4.831285 3.400517 3.010460 3.300941 3.696714 4.165343 5.043702 2.586732 3.047012 4.022126 1.570789 2.692922 3.119088 3.974071 4.874212 3.882077 3.305402 4.111917 3.943967 4.363041 2.784482 1.812141 3.220532 0.000000 4.851526 5.738518 4.261153 3.628205 3.634564 4.653512 4.439486 5.350289 3.123446 3.697386 4.445211 2.147113 3.185115 3.508056 4.642202 5.543216 4.785630 4.142743 4.835644 4.772133 4.977044 3.369716 2.405201 3.728611 0.966213 0.000000 4.034891 4.912213 3.584581 3.124069 2.330785 3.390194 3.484373 4.293440 3.019959 3.553789 3.458592 2.095294 1.709748 2.202841 3.698775 4.651067 3.367640 2.623773 4.624969 4.342211 5.025269 3.153128 2.255967 3.370336 0.991261 1.569442 0.000000 3.664701 4.410624 4.108525 2.011618 4.109493 2.215896 3.078344 3.465094 2.895597 3.136355 2.240166 3.098922 3.209011 3.021606 0.995711 1.579613 1.700898 2.063901 3.891726 3.689465 4.791323 5.087111 4.586052 5.515232 3.859959 4.656347 3.482752 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2762,-.0518,1.4301;2.919,-.001,2.1487;2.4088,.7592,.8807;-.5477,-1.5931,-.8467;-2.0011,2.7064,.4901;.5068,-.0564,1.8541;-3.6327,-.0271,-.29;-4.3401,-.0914,.3637;.1599,-1.3361,-1.5342;1.0728,-1.6085,-1.137;-3.0245,-.766,-.0809;.141,-.3206,-1.6026;-1.6976,1.8044,.3301;-2.4981,1.2677,.12;-1.5733,-1.808,.3128;-1.6547,-2.7169,.629;-.4584,-.0727,2.0224;-.8182,.6979,1.5403;2.3636,-2.0017,-.4495;2.4511,-1.3318,.2716;3.1215,-1.8646,-1.0326;2.4659,2.0293,-.3083;1.648,1.8394,-.8151;2.3211,2.8965,.0902;.1157,1.2498,-1.582;-.121,1.6421,-2.4327;-.5832,1.5294,-.9371;-1.1561,-1.2768,1.0444; 0.9240329 0.5837091 0.5108051 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= 1.49D-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 -688.772137248421 -688.772137248 1 6.863611734824e+02 -2.864285668498e+03 8.637618751089e+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= 3.70D+01 1.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D+00 1.31D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.12D-02 1.32D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.13D-05 4.55D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.75D-08 1.63D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.15D-11 4.79D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.80D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.385 -0.032 97.427 0.557 0.229 93.013 92.131 -0.291 91.283 0.514 0.095 87.013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5019.800S Tue Aug 1 12:32:26 2023 -19.17886 -19.14480 -19.14256 -19.13936 -19.13598 -19.13465 -19.12942 -19.12924 -19.11920 -1.08419 -1.03712 -1.03376 -1.03248 -1.02357 -1.01747 -1.01364 -1.00895 -1.00059 -0.57752 -0.57580 -0.55732 -0.55256 -0.55026 -0.54396 -0.54220 -0.53384 -0.53377 -0.52757 -0.44853 -0.43861 -0.43182 -0.41549 -0.41077 -0.40566 -0.39895 -0.39469 -0.38052 -0.34615 -0.34183 -0.34016 -0.33555 -0.33316 -0.32848 -0.32767 -0.32223 0.00004 0.03112 0.04035 0.05323 0.06571 0.07207 0.07963 0.09869 0.10447 0.11525 0.12369 0.12731 0.13480 0.13675 0.14578 0.14827 0.15529 0.15980 0.16709 0.17061 0.17348 0.18442 0.19098 0.19726 0.20406 0.21264 0.21501 0.21656 0.22656 0.23363 0.23921 0.24814 0.25447 0.26275 0.26674 0.27164 0.27372 0.28004 0.28154 0.28649 0.29310 0.29607 0.29956 0.30514 0.32583 0.33573 0.36644 0.37596 0.38586 0.40197 0.45186 0.45457 0.46513 0.46893 0.48944 0.50066 0.50837 0.51467 0.52427 0.53767 0.55185 0.55389 0.55929 0.57799 0.58170 0.59785 0.60482 0.61048 0.62794 0.64007 0.65233 0.66203 0.68732 0.69418 0.89207 0.92976 0.94182 0.94401 0.96632 0.98344 0.98530 0.99672 1.01109 1.01650 1.03325 1.04022 1.04929 1.05364 1.05912 1.06585 1.06875 1.07969 1.08498 1.08769 1.10525 1.10643 1.11428 1.12632 1.14258 1.14375 1.15256 1.19500 1.20670 1.21918 1.23698 1.25248 1.27330 1.27954 1.29693 1.31165 1.33044 1.33677 1.34406 1.34890 1.35830 1.36426 1.37471 1.40506 1.41614 1.43939 1.44645 1.45751 1.47296 1.49068 1.50159 1.53276 1.56308 1.56694 1.57762 1.58707 1.59753 1.60960 1.61569 1.63270 1.63690 1.64348 1.68298 1.69660 1.70354 1.73470 1.75727 1.77579 1.79099 1.80368 1.83793 1.87342 1.88896 2.00427 2.01581 2.01858 2.03221 2.03614 2.04577 2.05733 2.19681 2.22161 2.27097 2.27907 2.28432 2.29158 2.32806 2.35111 2.36205 2.37448 2.40454 2.42760 2.46024 2.55951 2.58161 2.59686 2.59832 2.60694 2.61793 2.65431 2.68896 2.69890 2.70610 2.72533 2.72852 2.74179 2.76873 2.78335 2.81560 2.82599 2.86439 2.89612 3.06829 3.07280 3.08420 3.09654 3.10616 3.10729 3.12345 3.13279 3.14554 3.14959 3.15781 3.16313 3.17592 3.18437 3.19401 3.20641 3.27126 3.27803 3.28615 3.29192 3.30206 3.31321 3.32543 3.32777 3.33832 3.35048 3.50798 3.67460 3.68657 3.69966 3.70319 3.70984 3.72046 3.73459 3.76339 3.85872 3.86625 3.89865 3.90725 3.90912 3.91535 3.93582 3.93790 3.94723 3.94873 4.96041 4.99741 5.00090 5.01349 5.03386 5.04306 5.04459 5.05439 5.16479 5.36220 5.37805 5.39218 5.42218 5.43158 5.45680 5.46787 5.49194 5.63729 5.64746 5.65273 5.65588 5.66154 5.67093 5.68096 5.71859 5.72927 5.75003 49.85735 49.86887 49.88154 49.90533 49.90907 49.92810 49.93026 49.93401 49.97111 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 -0.743612 0.347072 0.424306 0.489840 0.358271 0.376928 -0.717423 0.322139 -0.632515 0.518028 0.392961 0.458103 -0.746738 0.410102 -0.734662 0.352764 -0.703006 0.348891 -0.729857 0.420082 0.332383 -0.725909 0.406136 0.322595 -0.728793 0.347670 0.433968 0.400277 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 0.027766 -0.002323 0.833455 0.021636 0.018379 0.022813 0.022607 0.002822 0.052845 1.00000 9.05209253e-03 1.13801554e+00 -2.51262709e-01 9.93851461e+01 -3.23127644e-02 9.74269347e+01 5.57039708e-01 2.28592963e-01 9.30128960e+01 -21.2805 -13.0208 -0.0006 -0.0003 0.0008 9.4102 33.3787 39.1602 44.3933 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 32.2864 39.0688 44.1936 52.2494 68.8875 72.6239 85.8246 91.8030 109.3854 180.8896 186.6478 196.6877 200.9787 209.7834 216.8804 240.8995 247.4899 255.0907 268.6737 275.3115 283.1517 284.1351 295.0968 311.6662 315.8167 333.4888 342.7424 377.5919 389.2588 404.6480 429.4727 449.5332 464.4721 489.5601 492.7567 538.7837 643.9732 688.0893 708.7986 713.7866 741.7661 769.4951 795.5404 843.1073 845.6042 916.8286 979.0552 1026.5299 1367.4958 1588.6386 1594.9439 1601.6010 1608.2953 1616.2174 1618.0998 1626.8104 1642.2027 1713.9022 1734.6387 2483.9516 2699.2226 2855.8803 3184.0119 3263.3005 3293.6259 3356.0225 3368.3459 3493.6166 3500.3017 3517.0335 3565.0840 3818.0081 3818.6287 3821.4664 3825.9203 3830.0914 3831.7154 3833.1976 5.0915 5.4430 5.6624 5.3231 5.6748 5.3007 6.0031 7.1676 5.8998 4.1103 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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 -688.7721372 1.107E-9 2.418E-5 0.2324248 0.2545455 -688.5175918 -688.5166476 -688.5894829 5.3180863,-9.8460484,4.5279621,-1.9639453,-0.4305925,2.2846978 C01 [X(H19O9)] -0.0669816 -0.0373141 -1.162934 -0.9306889 0.1561476 0.0292858 0.1312144 -1.0495583 0.0153091 0.0594226 0.0375562 -1.1455901 0.3448328 -0.0531198 -0.0165538 -0.0322404 0.3836795 0.0017231 -0.0591695 -0.0345486 0.3778678 0.35752 -0.0428768 -0.0080135 -0.0613924 0.5223488 -0.3077048 0.0139408 -0.2905794 0.993977 0.952215 -0.4997778 0.3141124 -0.5073335 0.8599271 -0.247182 0.3388863 -0.2741167 0.5005512 0.3273285 0.0268887 0.0753495 -0.0008894 0.415178 -0.0111716 0.0188404 -0.0203979 0.3637358 0.933834 -0.0902594 -0.0086154 -0.0735335 0.4141009 0.0158104 -0.0571522 0.0201487 0.357288 -1.0745335 -0.1426272 0.021772 -0.1548574 -0.7831605 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0.000041707 0.000007056 0.000017409 -0.000011475 0.000024018 -0.000040572 -0.000026761 0.000000060 -0.000023367 0.000025974 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,-1.3057,.5101;-2.9459,-1.9975,.6705;-2.4605,-.9702,-.4043;.6409,1.2064,1.2989;1.8429,-1.188,-2.6008;-.5305,-1.7616,.5331;3.6295,.1998,-.2291;4.3307,-.4361,-.0394;-.0703,1.8274,.9144;-.9724,1.5339,1.3211;3.0593,.1955,.5674;-.1052,1.6425,-.086;1.5905,-.8025,-1.7529;2.4215,-.4873,-1.3248;1.6612,.1094,1.7441;1.7873,.0254,2.698;.4319,-1.9459,.5435;.756,-1.6786,-.3392;-2.2492,.9988,1.935;-2.3822,.1371,1.4699;-3.0055,1.5496,1.6949;-2.5702,-.1305,-1.9251;-1.7366,.3859,-1.9071;-2.4776,-.7345,-2.6725;-.1647,1.2342,-1.6016;.0618,1.9552,-2.2036;.5095,.5221,-1.7465;1.2063,-.7195,1.432; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,-1.3057,.5101;-2.9459,-1.9975,.6705;-2.4605,-.9702,-.4043;.6409,1.2064,1.2989;1.8429,-1.188,-2.6008;-.5305,-1.7616,.5331;3.6295,.1998,-.2291;4.3307,-.4361,-.0394;-.0703,1.8274,.9144;-.9724,1.5339,1.3211;3.0593,.1955,.5674;-.1052,1.6425,-.086;1.5905,-.8025,-1.7529;2.4215,-.4873,-1.3248;1.6612,.1094,1.7441;1.7873,.0254,2.698;.4319,-1.9459,.5435;.756,-1.6786,-.3392;-2.2492,.9988,1.935;-2.3822,.1371,1.4699;-3.0055,1.5496,1.6949;-2.5702,-.1305,-1.9251;-1.7366,.3859,-1.9071;-2.4776,-.7345,-2.6725;-.1647,1.2342,-1.6016;.0618,1.9552,-2.2036;.5095,.5221,-1.7465;1.2063,-.7195,1.432; 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/ CONF51 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 45 625.4058202868 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) -0.0269091699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965475 0.000000 0.988526 1.564021 0.000000 3.941305 4.850292 4.154205 0.000000 5.175682 5.855712 4.836479 4.731372 0.000000 1.819511 2.430779 2.286924 3.281428 3.972850 0.000000 6.154254 6.990930 6.203845 3.504251 3.277622 4.661917 0.000000 6.701876 7.475959 6.821888 4.254768 3.648969 5.071033 0.965365 0.000000 3.862021 4.791541 3.908822 1.019465 5.010985 3.638451 4.200631 5.039994 0.000000 3.234454 4.097391 3.385521 1.646363 5.542191 3.417055 5.035910 5.818421 1.032175 0.000000 5.557958 6.393891 5.724580 2.721304 3.664818 4.088734 0.979561 1.543861 3.546504 4.314350 0.000000 3.718670 4.678833 3.531990 1.632421 4.258092 3.485979 4.006247 4.898938 1.017938 1.656403 3.540414 0.000000 4.521836 5.280153 4.272900 3.775025 0.965047 3.262589 2.735657 3.252467 4.097448 4.634256 2.921760 3.410560 0.000000 5.123629 5.922019 4.991402 3.594821 1.566520 3.713434 1.769718 2.302120 4.071946 4.754369 2.110250 3.529131 0.986446 0.000000 4.376253 5.178516 4.771761 1.562945 4.538101 3.125785 2.788513 3.256408 2.576499 3.023936 1.829384 2.969860 3.614600 3.217437 0.000000 4.816347 5.532210 5.353378 2.160173 5.436208 3.640293 3.462948 3.764966 3.143088 3.433231 2.487255 3.734560 4.531458 4.104561 0.965814 0.000000 2.798166 3.380599 3.196317 3.248318 3.528703 0.979963 3.927503 4.221287 3.824650 3.832191 3.389561 3.682586 2.814797 3.094523 2.678952 3.219425 0.000000 3.185834 3.850348 3.294218 3.319644 2.556708 1.556575 3.434738 3.796295 3.813992 4.007975 3.104708 3.440266 1.860768 2.272492 2.890755 3.632020 0.977573 0.000000 2.709713 3.325948 3.064910 2.966528 6.488486 3.540977 6.315085 7.017894 2.544768 1.514386 5.540301 3.015845 5.620317 5.886350 4.014792 4.221635 4.218473 4.622889 0.000000 1.735181 2.348015 2.178232 3.211211 6.014789 2.812670 6.247455 6.904230 2.917327 1.990152 5.516083 3.141924 5.201083 5.592392 4.052781 4.347962 3.621620 4.051853 0.988194 0.000000 3.172601 3.692494 3.324547 3.683858 7.032361 4.294056 7.038937 7.795471 3.049883 2.067223 6.315528 3.404662 6.208245 6.535964 4.884138 5.128322 5.035846 5.357902 0.965960 1.560216 0.000000 2.718274 3.219335 1.740698 4.742684 4.588070 3.586615 6.435977 7.160374 4.259819 3.982590 6.165188 3.549956 4.218144 5.040279 5.605862 6.354892 4.289798 3.996881 4.034705 3.410728 4.014534 0.000000 3.002091 3.713054 2.149719 4.074860 3.971344 3.467136 5.625452 6.401239 3.579896 3.510421 5.399979 2.749018 3.536370 4.288517 4.995310 5.809846 4.018098 3.596293 3.924270 3.447112 3.992272 0.980711 0.000000 3.238827 3.604208 2.280500 5.409657 4.344832 3.888735 6.643763 7.305776 5.022401 4.833203 6.482156 4.238911 4.171312 5.087065 6.111327 6.899878 4.502820 4.097746 4.928023 4.234167 4.956767 0.965371 1.545986 0.000000 3.928742 4.831285 3.400517 3.010460 3.300941 3.696714 4.165343 5.043702 2.586732 3.047012 4.022126 1.570789 2.692922 3.119088 3.974071 4.874212 3.882077 3.305402 4.111917 3.943967 4.363041 2.784482 1.812141 3.220532 0.000000 4.851526 5.738518 4.261153 3.628205 3.634564 4.653512 4.439486 5.350289 3.123446 3.697386 4.445211 2.147113 3.185115 3.508056 4.642202 5.543216 4.785630 4.142743 4.835644 4.772133 4.977044 3.369716 2.405201 3.728611 0.966213 0.000000 4.034891 4.912213 3.584581 3.124069 2.330785 3.390194 3.484373 4.293440 3.019959 3.553789 3.458592 2.095294 1.709748 2.202841 3.698775 4.651067 3.367640 2.623773 4.624969 4.342211 5.025269 3.153128 2.255967 3.370336 0.991261 1.569442 0.000000 3.664701 4.410624 4.108525 2.011618 4.109493 2.215896 3.078344 3.465094 2.895597 3.136355 2.240166 3.098922 3.209011 3.021606 0.995711 1.579613 1.700898 2.063901 3.891726 3.689465 4.791323 5.087111 4.586052 5.515232 3.859959 4.656347 3.482752 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2762,-.0518,1.4301;2.919,-.001,2.1487;2.4088,.7592,.8807;-.5477,-1.5931,-.8467;-2.0011,2.7064,.4901;.5068,-.0564,1.8541;-3.6327,-.0271,-.29;-4.3401,-.0914,.3637;.1599,-1.3361,-1.5342;1.0728,-1.6085,-1.137;-3.0245,-.766,-.0809;.141,-.3206,-1.6026;-1.6976,1.8044,.3301;-2.4981,1.2677,.12;-1.5733,-1.808,.3128;-1.6547,-2.7169,.629;-.4584,-.0727,2.0224;-.8182,.6979,1.5403;2.3636,-2.0017,-.4495;2.4511,-1.3318,.2716;3.1215,-1.8646,-1.0326;2.4659,2.0293,-.3083;1.648,1.8394,-.8151;2.3211,2.8965,.0902;.1157,1.2498,-1.582;-.121,1.6421,-2.4327;-.5832,1.5294,-.9371;-1.1561,-1.2768,1.0444; 0.9240329 0.5837091 0.5108051 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= 1.49D-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 -688.772137248426 -688.772137248 1 6.863611807389e+02 -2.864285670480e+03 8.637618698342e+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. PT90.800S Tue Aug 1 12:32:38 2023 -19.17886 -19.14480 -19.14256 -19.13936 -19.13598 -19.13465 -19.12942 -19.12924 -19.11920 -1.08419 -1.03712 -1.03376 -1.03248 -1.02357 -1.01747 -1.01364 -1.00895 -1.00059 -0.57752 -0.57580 -0.55732 -0.55256 -0.55026 -0.54396 -0.54220 -0.53384 -0.53377 -0.52757 -0.44853 -0.43862 -0.43182 -0.41549 -0.41077 -0.40566 -0.39895 -0.39469 -0.38052 -0.34615 -0.34183 -0.34016 -0.33555 -0.33316 -0.32848 -0.32767 -0.32223 0.00004 0.03112 0.04035 0.05323 0.06571 0.07207 0.07963 0.09869 0.10447 0.11525 0.12369 0.12731 0.13480 0.13675 0.14578 0.14827 0.15529 0.15980 0.16709 0.17061 0.17348 0.18442 0.19098 0.19726 0.20406 0.21264 0.21501 0.21656 0.22656 0.23363 0.23921 0.24814 0.25447 0.26275 0.26674 0.27164 0.27372 0.28004 0.28154 0.28649 0.29310 0.29607 0.29956 0.30514 0.32583 0.33573 0.36644 0.37596 0.38586 0.40197 0.45186 0.45457 0.46513 0.46893 0.48944 0.50066 0.50837 0.51467 0.52427 0.53767 0.55185 0.55389 0.55929 0.57799 0.58170 0.59785 0.60482 0.61048 0.62793 0.64007 0.65233 0.66203 0.68732 0.69418 0.89207 0.92976 0.94182 0.94401 0.96632 0.98344 0.98530 0.99672 1.01109 1.01650 1.03325 1.04022 1.04929 1.05364 1.05912 1.06585 1.06875 1.07969 1.08498 1.08769 1.10525 1.10643 1.11428 1.12632 1.14258 1.14375 1.15256 1.19500 1.20670 1.21918 1.23698 1.25248 1.27330 1.27954 1.29693 1.31165 1.33044 1.33677 1.34406 1.34890 1.35830 1.36426 1.37471 1.40506 1.41614 1.43939 1.44645 1.45751 1.47296 1.49068 1.50159 1.53276 1.56308 1.56694 1.57762 1.58707 1.59753 1.60960 1.61569 1.63270 1.63690 1.64348 1.68298 1.69660 1.70354 1.73470 1.75727 1.77579 1.79099 1.80368 1.83793 1.87342 1.88896 2.00427 2.01581 2.01858 2.03221 2.03614 2.04577 2.05733 2.19681 2.22161 2.27097 2.27907 2.28432 2.29158 2.32806 2.35111 2.36205 2.37448 2.40454 2.42760 2.46024 2.55951 2.58161 2.59686 2.59832 2.60694 2.61793 2.65431 2.68896 2.69890 2.70610 2.72533 2.72852 2.74179 2.76873 2.78335 2.81560 2.82599 2.86439 2.89612 3.06829 3.07280 3.08420 3.09654 3.10616 3.10729 3.12345 3.13279 3.14554 3.14959 3.15781 3.16313 3.17592 3.18437 3.19401 3.20641 3.27126 3.27803 3.28615 3.29192 3.30206 3.31321 3.32543 3.32777 3.33832 3.35048 3.50798 3.67460 3.68657 3.69966 3.70319 3.70984 3.72046 3.73459 3.76339 3.85872 3.86625 3.89865 3.90725 3.90912 3.91535 3.93582 3.93790 3.94723 3.94873 4.96041 4.99741 5.00090 5.01349 5.03386 5.04306 5.04459 5.05439 5.16479 5.36220 5.37805 5.39218 5.42218 5.43158 5.45680 5.46787 5.49194 5.63729 5.64746 5.65273 5.65588 5.66154 5.67093 5.68096 5.71859 5.72927 5.75003 49.85735 49.86887 49.88154 49.90533 49.90907 49.92810 49.93026 49.93401 49.97111 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 -0.743612 0.347072 0.424306 0.489840 0.358271 0.376928 -0.717423 0.322139 -0.632515 0.518028 0.392961 0.458103 -0.746738 0.410102 -0.734662 0.352764 -0.703006 0.348891 -0.729858 0.420082 0.332383 -0.725908 0.406136 0.322594 -0.728793 0.347670 0.433968 0.400277 1.00000 0.0230 2.8925 -0.6386 2.9623 -34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768 7.3390 6.2525 -13.5915 -1.1382 -2.0314 -2.0768 -7.7331 43.7111 -29.0947 -29.1294 -9.9609 51.6692 27.6192 12.7688 7.0527 18.3681 -1139.1469 -561.9133 -509.8900 -80.0043 -92.1986 63.4241 -9.0599 50.1516 -43.4372 -306.0594 -279.0232 -190.5774 48.2795 -16.0661 -16.2982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF51 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7721372 RMSD=1.679e-09 Dipole=-0.0669816,-0.0373142,-1.1629343 Quadrupole=5.3180893,-9.8460504,4.5279612,-1.9639448,-0.430592,2.2846976 PG=C01 [X(H19O9)] 0 -2.2918159248 -1.3056797426 0.5101247712 0 -2.9458991379 -1.9974859306 0.6705017622 0 -2.4605042144 -0.9701775747 -0.4042965744 0 0.6409291372 1.2064339734 1.2989043018 0 1.8429230145 -1.1880366961 -2.6007883954 0 -0.5304976731 -1.7615827626 0.5331320733 0 3.6295085221 0.1997521813 -0.2290884248 0 4.3306506832 -0.4361249818 -0.0393795347 0 -0.0702685932 1.8274492533 0.9143948465 0 -0.9723881903 1.5338904978 1.3210755165 0 3.0592672507 0.1954975261 0.5673701404 0 -0.1051914311 1.6425105667 -0.0859929777 0 1.590530218 -0.8024730264 -1.7528767474 0 2.4214737925 -0.4873272813 -1.3247512755 0 1.6612276334 0.109355673 1.744107799 0 1.7872523357 0.0253778049 2.6979743709 0 0.4319193631 -1.9459025168 0.5434844626 0 0.7559842358 -1.6785858923 -0.3392227872 0 -2.2491514838 0.9987707363 1.9349860394 0 -2.3821699757 0.137081201 1.4698799012 0 -3.005477875 1.5495775551 1.6948574202 0 -2.5701818004 -0.1305019831 -1.9251335809 0 -1.7366231063 0.3858790551 -1.9070931058 0 -2.4775746724 -0.7344729419 -2.6725184976 0 -0.1647177741 1.2342040354 -1.6016181146 0 0.0617923637 1.9551943232 -2.2036421458 0 0.509489546 0.5221206897 -1.746460065 0 1.206277546 -0.7195158209 1.4319656647 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,-1.3057,.5101;-2.9459,-1.9975,.6705;-2.4605,-.9702,-.4043;.6409,1.2064,1.2989;1.8429,-1.188,-2.6008;-.5305,-1.7616,.5331;3.6295,.1998,-.2291;4.3307,-.4361,-.0394;-.0703,1.8274,.9144;-.9724,1.5339,1.3211;3.0593,.1955,.5674;-.1052,1.6425,-.086;1.5905,-.8025,-1.7529;2.4215,-.4873,-1.3248;1.6612,.1094,1.7441;1.7873,.0254,2.698;.4319,-1.9459,.5435;.756,-1.6786,-.3392;-2.2492,.9988,1.935;-2.3822,.1371,1.4699;-3.0055,1.5496,1.6949;-2.5702,-.1305,-1.9251;-1.7366,.3859,-1.9071;-2.4776,-.7345,-2.6725;-.1647,1.2342,-1.6016;.0618,1.9552,-2.2036;.5095,.5221,-1.7465;1.2063,-.7195,1.432; 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/ CONF51 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 45 625.4058202868 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) -0.0269091699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965475 0.000000 0.988526 1.564021 0.000000 3.941305 4.850292 4.154205 0.000000 5.175682 5.855712 4.836479 4.731372 0.000000 1.819511 2.430779 2.286924 3.281428 3.972850 0.000000 6.154254 6.990930 6.203845 3.504251 3.277622 4.661917 0.000000 6.701876 7.475959 6.821888 4.254768 3.648969 5.071033 0.965365 0.000000 3.862021 4.791541 3.908822 1.019465 5.010985 3.638451 4.200631 5.039994 0.000000 3.234454 4.097391 3.385521 1.646363 5.542191 3.417055 5.035910 5.818421 1.032175 0.000000 5.557958 6.393891 5.724580 2.721304 3.664818 4.088734 0.979561 1.543861 3.546504 4.314350 0.000000 3.718670 4.678833 3.531990 1.632421 4.258092 3.485979 4.006247 4.898938 1.017938 1.656403 3.540414 0.000000 4.521836 5.280153 4.272900 3.775025 0.965047 3.262589 2.735657 3.252467 4.097448 4.634256 2.921760 3.410560 0.000000 5.123629 5.922019 4.991402 3.594821 1.566520 3.713434 1.769718 2.302120 4.071946 4.754369 2.110250 3.529131 0.986446 0.000000 4.376253 5.178516 4.771761 1.562945 4.538101 3.125785 2.788513 3.256408 2.576499 3.023936 1.829384 2.969860 3.614600 3.217437 0.000000 4.816347 5.532210 5.353378 2.160173 5.436208 3.640293 3.462948 3.764966 3.143088 3.433231 2.487255 3.734560 4.531458 4.104561 0.965814 0.000000 2.798166 3.380599 3.196317 3.248318 3.528703 0.979963 3.927503 4.221287 3.824650 3.832191 3.389561 3.682586 2.814797 3.094523 2.678952 3.219425 0.000000 3.185834 3.850348 3.294218 3.319644 2.556708 1.556575 3.434738 3.796295 3.813992 4.007975 3.104708 3.440266 1.860768 2.272492 2.890755 3.632020 0.977573 0.000000 2.709713 3.325948 3.064910 2.966528 6.488486 3.540977 6.315085 7.017894 2.544768 1.514386 5.540301 3.015845 5.620317 5.886350 4.014792 4.221635 4.218473 4.622889 0.000000 1.735181 2.348015 2.178232 3.211211 6.014789 2.812670 6.247455 6.904230 2.917327 1.990152 5.516083 3.141924 5.201083 5.592392 4.052781 4.347962 3.621620 4.051853 0.988194 0.000000 3.172601 3.692494 3.324547 3.683858 7.032361 4.294056 7.038937 7.795471 3.049883 2.067223 6.315528 3.404662 6.208245 6.535964 4.884138 5.128322 5.035846 5.357902 0.965960 1.560216 0.000000 2.718274 3.219335 1.740698 4.742684 4.588070 3.586615 6.435977 7.160374 4.259819 3.982590 6.165188 3.549956 4.218144 5.040279 5.605862 6.354892 4.289798 3.996881 4.034705 3.410728 4.014534 0.000000 3.002091 3.713054 2.149719 4.074860 3.971344 3.467136 5.625452 6.401239 3.579896 3.510421 5.399979 2.749018 3.536370 4.288517 4.995310 5.809846 4.018098 3.596293 3.924270 3.447112 3.992272 0.980711 0.000000 3.238827 3.604208 2.280500 5.409657 4.344832 3.888735 6.643763 7.305776 5.022401 4.833203 6.482156 4.238911 4.171312 5.087065 6.111327 6.899878 4.502820 4.097746 4.928023 4.234167 4.956767 0.965371 1.545986 0.000000 3.928742 4.831285 3.400517 3.010460 3.300941 3.696714 4.165343 5.043702 2.586732 3.047012 4.022126 1.570789 2.692922 3.119088 3.974071 4.874212 3.882077 3.305402 4.111917 3.943967 4.363041 2.784482 1.812141 3.220532 0.000000 4.851526 5.738518 4.261153 3.628205 3.634564 4.653512 4.439486 5.350289 3.123446 3.697386 4.445211 2.147113 3.185115 3.508056 4.642202 5.543216 4.785630 4.142743 4.835644 4.772133 4.977044 3.369716 2.405201 3.728611 0.966213 0.000000 4.034891 4.912213 3.584581 3.124069 2.330785 3.390194 3.484373 4.293440 3.019959 3.553789 3.458592 2.095294 1.709748 2.202841 3.698775 4.651067 3.367640 2.623773 4.624969 4.342211 5.025269 3.153128 2.255967 3.370336 0.991261 1.569442 0.000000 3.664701 4.410624 4.108525 2.011618 4.109493 2.215896 3.078344 3.465094 2.895597 3.136355 2.240166 3.098922 3.209011 3.021606 0.995711 1.579613 1.700898 2.063901 3.891726 3.689465 4.791323 5.087111 4.586052 5.515232 3.859959 4.656347 3.482752 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2762,-.0518,1.4301;2.919,-.001,2.1487;2.4088,.7592,.8807;-.5477,-1.5931,-.8467;-2.0011,2.7064,.4901;.5068,-.0564,1.8541;-3.6327,-.0271,-.29;-4.3401,-.0914,.3637;.1599,-1.3361,-1.5342;1.0728,-1.6085,-1.137;-3.0245,-.766,-.0809;.141,-.3206,-1.6026;-1.6976,1.8044,.3301;-2.4981,1.2677,.12;-1.5733,-1.808,.3128;-1.6547,-2.7169,.629;-.4584,-.0727,2.0224;-.8182,.6979,1.5403;2.3636,-2.0017,-.4495;2.4511,-1.3318,.2716;3.1215,-1.8646,-1.0326;2.4659,2.0293,-.3083;1.648,1.8394,-.8151;2.3211,2.8965,.0902;.1157,1.2498,-1.582;-.121,1.6421,-2.4327;-.5832,1.5294,-.9371;-1.1561,-1.2768,1.0444; 0.9240329 0.5837091 0.5108051 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= 1.49D-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 -688.772137248426 -688.772137248 1 6.863611807389e+02 -2.864285670480e+03 8.637618698342e+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. PT1387.300S Tue Aug 1 12:35:55 2023 -19.17886 -19.14480 -19.14256 -19.13936 -19.13598 -19.13465 -19.12942 -19.12924 -19.11920 -1.08419 -1.03712 -1.03376 -1.03248 -1.02357 -1.01747 -1.01364 -1.00895 -1.00059 -0.57752 -0.57580 -0.55732 -0.55256 -0.55026 -0.54396 -0.54220 -0.53384 -0.53377 -0.52757 -0.44853 -0.43862 -0.43182 -0.41549 -0.41077 -0.40566 -0.39895 -0.39469 -0.38052 -0.34615 -0.34183 -0.34016 -0.33555 -0.33316 -0.32848 -0.32767 -0.32223 0.00004 0.03112 0.04035 0.05323 0.06571 0.07207 0.07963 0.09869 0.10447 0.11525 0.12369 0.12731 0.13480 0.13675 0.14578 0.14827 0.15529 0.15980 0.16709 0.17061 0.17348 0.18442 0.19098 0.19726 0.20406 0.21264 0.21501 0.21656 0.22656 0.23363 0.23921 0.24814 0.25447 0.26275 0.26674 0.27164 0.27372 0.28004 0.28154 0.28649 0.29310 0.29607 0.29956 0.30514 0.32583 0.33573 0.36644 0.37596 0.38586 0.40197 0.45186 0.45457 0.46513 0.46893 0.48944 0.50066 0.50837 0.51467 0.52427 0.53767 0.55185 0.55389 0.55929 0.57799 0.58170 0.59785 0.60482 0.61048 0.62793 0.64007 0.65233 0.66203 0.68732 0.69418 0.89207 0.92976 0.94182 0.94401 0.96632 0.98344 0.98530 0.99672 1.01109 1.01650 1.03325 1.04022 1.04929 1.05364 1.05912 1.06585 1.06875 1.07969 1.08498 1.08769 1.10525 1.10643 1.11428 1.12632 1.14258 1.14375 1.15256 1.19500 1.20670 1.21918 1.23698 1.25248 1.27330 1.27954 1.29693 1.31165 1.33044 1.33677 1.34406 1.34890 1.35830 1.36426 1.37471 1.40506 1.41614 1.43939 1.44645 1.45751 1.47296 1.49068 1.50159 1.53276 1.56308 1.56694 1.57762 1.58707 1.59753 1.60960 1.61569 1.63270 1.63690 1.64348 1.68298 1.69660 1.70354 1.73470 1.75727 1.77579 1.79099 1.80368 1.83793 1.87342 1.88896 2.00427 2.01581 2.01858 2.03221 2.03614 2.04577 2.05733 2.19681 2.22161 2.27097 2.27907 2.28432 2.29158 2.32806 2.35111 2.36205 2.37448 2.40454 2.42760 2.46024 2.55951 2.58161 2.59686 2.59832 2.60694 2.61793 2.65431 2.68896 2.69890 2.70610 2.72533 2.72852 2.74179 2.76873 2.78335 2.81560 2.82599 2.86439 2.89612 3.06829 3.07280 3.08420 3.09654 3.10616 3.10729 3.12345 3.13279 3.14554 3.14959 3.15781 3.16313 3.17592 3.18437 3.19401 3.20641 3.27126 3.27803 3.28615 3.29192 3.30206 3.31321 3.32543 3.32777 3.33832 3.35048 3.50798 3.67460 3.68657 3.69966 3.70319 3.70984 3.72046 3.73459 3.76339 3.85872 3.86625 3.89865 3.90725 3.90912 3.91535 3.93582 3.93790 3.94723 3.94873 4.96041 4.99741 5.00090 5.01349 5.03386 5.04306 5.04459 5.05439 5.16479 5.36220 5.37805 5.39218 5.42218 5.43158 5.45680 5.46787 5.49194 5.63729 5.64746 5.65273 5.65588 5.66154 5.67093 5.68096 5.71859 5.72927 5.75003 49.85735 49.86887 49.88154 49.90533 49.90907 49.92810 49.93026 49.93401 49.97111 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 -0.743612 0.347072 0.424306 0.489840 0.358271 0.376928 -0.717423 0.322139 -0.632515 0.518028 0.392961 0.458103 -0.746738 0.410102 -0.734662 0.352764 -0.703006 0.348891 -0.729858 0.420082 0.332383 -0.725908 0.406136 0.322594 -0.728793 0.347670 0.433968 0.400277 1.00000 0.0230 2.8925 -0.6386 2.9623 -34.0274 -35.1139 -54.9579 -1.1382 -2.0314 -2.0768 7.3390 6.2525 -13.5915 -1.1382 -2.0314 -2.0768 -7.7331 43.7111 -29.0947 -29.1294 -9.9609 51.6692 27.6192 12.7688 7.0527 18.3681 -1139.1469 -561.9133 -509.8900 -80.0043 -92.1986 63.4241 -9.0599 50.1516 -43.4372 -306.0594 -279.0232 -190.5774 48.2795 -16.0661 -16.2982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF51 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7721372 RMSD=1.679e-09 Dipole=-0.0669816,-0.0373142,-1.1629343 Quadrupole=5.3180893,-9.8460504,4.5279612,-1.9639448,-0.430592,2.2846976 PG=C01 [X(H19O9)] 0 -2.2918159248 -1.3056797426 0.5101247712 0 -2.9458991379 -1.9974859306 0.6705017622 0 -2.4605042144 -0.9701775747 -0.4042965744 0 0.6409291372 1.2064339734 1.2989043018 0 1.8429230145 -1.1880366961 -2.6007883954 0 -0.5304976731 -1.7615827626 0.5331320733 0 3.6295085221 0.1997521813 -0.2290884248 0 4.3306506832 -0.4361249818 -0.0393795347 0 -0.0702685932 1.8274492533 0.9143948465 0 -0.9723881903 1.5338904978 1.3210755165 0 3.0592672507 0.1954975261 0.5673701404 0 -0.1051914311 1.6425105667 -0.0859929777 0 1.590530218 -0.8024730264 -1.7528767474 0 2.4214737925 -0.4873272813 -1.3247512755 0 1.6612276334 0.109355673 1.744107799 0 1.7872523357 0.0253778049 2.6979743709 0 0.4319193631 -1.9459025168 0.5434844626 0 0.7559842358 -1.6785858923 -0.3392227872 0 -2.2491514838 0.9987707363 1.9349860394 0 -2.3821699757 0.137081201 1.4698799012 0 -3.005477875 1.5495775551 1.6948574202 0 -2.5701818004 -0.1305019831 -1.9251335809 0 -1.7366231063 0.3858790551 -1.9070931058 0 -2.4775746724 -0.7344729419 -2.6725184976 0 -0.1647177741 1.2342040354 -1.6016181146 0 0.0617923637 1.9551943232 -2.2036421458 0 0.509489546 0.5221206897 -1.746460065 0 1.206277546 -0.7195158209 1.4319656647 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2918,-1.3057,.5101;-2.9459,-1.9975,.6705;-2.4605,-.9702,-.4043;.6409,1.2064,1.2989;1.8429,-1.188,-2.6008;-.5305,-1.7616,.5331;3.6295,.1998,-.2291;4.3307,-.4361,-.0394;-.0703,1.8274,.9144;-.9724,1.5339,1.3211;3.0593,.1955,.5674;-.1052,1.6425,-.086;1.5905,-.8025,-1.7529;2.4215,-.4873,-1.3248;1.6612,.1094,1.7441;1.7873,.0254,2.698;.4319,-1.9459,.5435;.756,-1.6786,-.3392;-2.2492,.9988,1.935;-2.3822,.1371,1.4699;-3.0055,1.5496,1.6949;-2.5702,-.1305,-1.9251;-1.7366,.3859,-1.9071;-2.4776,-.7345,-2.6725;-.1647,1.2342,-1.6016;.0618,1.9552,-2.2036;.5095,.5221,-1.7465;1.2063,-.7195,1.432; 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/ CONF51 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 45 625.4058202868 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) -0.0269091699 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965475 0.000000 0.988526 1.564021 0.000000 3.941305 4.850292 4.154205 0.000000 5.175682 5.855712 4.836479 4.731372 0.000000 1.819511 2.430779 2.286924 3.281428 3.972850 0.000000 6.154254 6.990930 6.203845 3.504251 3.277622 4.661917 0.000000 6.701876 7.475959 6.821888 4.254768 3.648969 5.071033 0.965365 0.000000 3.862021 4.791541 3.908822 1.019465 5.010985 3.638451 4.200631 5.039994 0.000000 3.234454 4.097391 3.385521 1.646363 5.542191 3.417055 5.035910 5.818421 1.032175 0.000000 5.557958 6.393891 5.724580 2.721304 3.664818 4.088734 0.979561 1.543861 3.546504 4.314350 0.000000 3.718670 4.678833 3.531990 1.632421 4.258092 3.485979 4.006247 4.898938 1.017938 1.656403 3.540414 0.000000 4.521836 5.280153 4.272900 3.775025 0.965047 3.262589 2.735657 3.252467 4.097448 4.634256 2.921760 3.410560 0.000000 5.123629 5.922019 4.991402 3.594821 1.566520 3.713434 1.769718 2.302120 4.071946 4.754369 2.110250 3.529131 0.986446 0.000000 4.376253 5.178516 4.771761 1.562945 4.538101 3.125785 2.788513 3.256408 2.576499 3.023936 1.829384 2.969860 3.614600 3.217437 0.000000 4.816347 5.532210 5.353378 2.160173 5.436208 3.640293 3.462948 3.764966 3.143088 3.433231 2.487255 3.734560 4.531458 4.104561 0.965814 0.000000 2.798166 3.380599 3.196317 3.248318 3.528703 0.979963 3.927503 4.221287 3.824650 3.832191 3.389561 3.682586 2.814797 3.094523 2.678952 3.219425 0.000000 3.185834 3.850348 3.294218 3.319644 2.556708 1.556575 3.434738 3.796295 3.813992 4.007975 3.104708 3.440266 1.860768 2.272492 2.890755 3.632020 0.977573 0.000000 2.709713 3.325948 3.064910 2.966528 6.488486 3.540977 6.315085 7.017894 2.544768 1.514386 5.540301 3.015845 5.620317 5.886350 4.014792 4.221635 4.218473 4.622889 0.000000 1.735181 2.348015 2.178232 3.211211 6.014789 2.812670 6.247455 6.904230 2.917327 1.990152 5.516083 3.141924 5.201083 5.592392 4.052781 4.347962 3.621620 4.051853 0.988194 0.000000 3.172601 3.692494 3.324547 3.683858 7.032361 4.294056 7.038937 7.795471 3.049883 2.067223 6.315528 3.404662 6.208245 6.535964 4.884138 5.128322 5.035846 5.357902 0.965960 1.560216 0.000000 2.718274 3.219335 1.740698 4.742684 4.588070 3.586615 6.435977 7.160374 4.259819 3.982590 6.165188 3.549956 4.218144 5.040279 5.605862 6.354892 4.289798 3.996881 4.034705 3.410728 4.014534 0.000000 3.002091 3.713054 2.149719 4.074860 3.971344 3.467136 5.625452 6.401239 3.579896 3.510421 5.399979 2.749018 3.536370 4.288517 4.995310 5.809846 4.018098 3.596293 3.924270 3.447112 3.992272 0.980711 0.000000 3.238827 3.604208 2.280500 5.409657 4.344832 3.888735 6.643763 7.305776 5.022401 4.833203 6.482156 4.238911 4.171312 5.087065 6.111327 6.899878 4.502820 4.097746 4.928023 4.234167 4.956767 0.965371 1.545986 0.000000 3.928742 4.831285 3.400517 3.010460 3.300941 3.696714 4.165343 5.043702 2.586732 3.047012 4.022126 1.570789 2.692922 3.119088 3.974071 4.874212 3.882077 3.305402 4.111917 3.943967 4.363041 2.784482 1.812141 3.220532 0.000000 4.851526 5.738518 4.261153 3.628205 3.634564 4.653512 4.439486 5.350289 3.123446 3.697386 4.445211 2.147113 3.185115 3.508056 4.642202 5.543216 4.785630 4.142743 4.835644 4.772133 4.977044 3.369716 2.405201 3.728611 0.966213 0.000000 4.034891 4.912213 3.584581 3.124069 2.330785 3.390194 3.484373 4.293440 3.019959 3.553789 3.458592 2.095294 1.709748 2.202841 3.698775 4.651067 3.367640 2.623773 4.624969 4.342211 5.025269 3.153128 2.255967 3.370336 0.991261 1.569442 0.000000 3.664701 4.410624 4.108525 2.011618 4.109493 2.215896 3.078344 3.465094 2.895597 3.136355 2.240166 3.098922 3.209011 3.021606 0.995711 1.579613 1.700898 2.063901 3.891726 3.689465 4.791323 5.087111 4.586052 5.515232 3.859959 4.656347 3.482752 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2762,-.0518,1.4301;2.919,-.001,2.1487;2.4088,.7592,.8807;-.5477,-1.5931,-.8467;-2.0011,2.7064,.4901;.5068,-.0564,1.8541;-3.6327,-.0271,-.29;-4.3401,-.0914,.3637;.1599,-1.3361,-1.5342;1.0728,-1.6085,-1.137;-3.0245,-.766,-.0809;.141,-.3206,-1.6026;-1.6976,1.8044,.3301;-2.4981,1.2677,.12;-1.5733,-1.808,.3128;-1.6547,-2.7169,.629;-.4584,-.0727,2.0224;-.8182,.6979,1.5403;2.3636,-2.0017,-.4495;2.4511,-1.3318,.2716;3.1215,-1.8646,-1.0326;2.4659,2.0293,-.3083;1.648,1.8394,-.8151;2.3211,2.8965,.0902;.1157,1.2498,-1.582;-.121,1.6421,-2.4327;-.5832,1.5294,-.9371;-1.1561,-1.2768,1.0444; 0.9240329 0.5837091 0.5108051 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= 8.44D-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 -688.779624073966 -688.796438373907 -0.016814299941 -688.796501462007 -0.000063088100 -688.796513266152 -0.000011804145 -688.796519414878 -0.000006148726 -688.796519464500 -0.000000049622 -688.796519491904 -0.000000027404 -688.796519491984 -0.000000000080 -688.796519492139 -0.000000000155 -688.796519492 9 6.863019858232e+02 -2.864415402470e+03 8.639264144963e+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. PT1492.500S Tue Aug 1 12:39:03 2023 -19.17854 -19.14454 -19.14221 -19.13923 -19.13568 -19.13434 -19.12931 -19.12915 -19.11918 -1.08336 -1.03633 -1.03289 -1.03160 -1.02267 -1.01654 -1.01265 -1.00799 -0.99964 -0.57663 -0.57492 -0.55636 -0.55160 -0.54926 -0.54295 -0.54120 -0.53286 -0.53276 -0.52663 -0.44853 -0.43866 -0.43185 -0.41560 -0.41109 -0.40576 -0.39914 -0.39487 -0.38074 -0.34635 -0.34192 -0.34039 -0.33580 -0.33337 -0.32877 -0.32795 -0.32250 -0.00111 0.02965 0.03861 0.05143 0.06367 0.07054 0.07798 0.09747 0.10314 0.11443 0.12266 0.12635 0.13392 0.13577 0.14344 0.14670 0.15317 0.15834 0.16466 0.16845 0.17181 0.18156 0.18859 0.19415 0.20095 0.20884 0.21136 0.21231 0.22371 0.23118 0.23600 0.24418 0.25028 0.26025 0.26171 0.26777 0.27078 0.27614 0.27899 0.28334 0.28787 0.29163 0.29629 0.30333 0.31377 0.32514 0.35837 0.36078 0.37907 0.39435 0.43680 0.44330 0.45124 0.45705 0.46062 0.47666 0.48433 0.49133 0.49568 0.50410 0.50874 0.51489 0.52383 0.52911 0.53183 0.53777 0.55142 0.55935 0.56369 0.57419 0.58186 0.58396 0.60011 0.61359 0.62518 0.63524 0.65118 0.65521 0.65646 0.67115 0.68129 0.70016 0.70275 0.70709 0.72372 0.72921 0.74746 0.75228 0.78418 0.79414 0.80129 0.81807 0.82122 0.83060 0.84441 0.85179 0.85795 0.86753 0.87733 0.88494 0.88656 0.89330 0.90041 0.90997 0.91464 0.92035 0.92182 0.92852 0.93995 0.94271 0.94787 0.95604 0.96503 0.98084 0.98577 0.99266 1.00306 1.01681 1.02059 1.03150 1.03626 1.04066 1.04690 1.04946 1.05392 1.06666 1.08250 1.08584 1.08964 1.09916 1.10987 1.11554 1.12295 1.12443 1.13106 1.14010 1.15723 1.16539 1.18179 1.18837 1.19428 1.20290 1.21981 1.22855 1.24416 1.25508 1.25755 1.26421 1.28225 1.29351 1.30405 1.31146 1.32586 1.33274 1.33745 1.34907 1.36676 1.37102 1.37989 1.38187 1.40686 1.41644 1.43440 1.44411 1.46544 1.48165 1.48779 1.52610 1.53750 1.54397 1.55018 1.55334 1.55919 1.56482 1.57700 1.58035 1.58972 1.60543 1.61864 1.63546 1.63944 1.65108 1.66939 1.70029 1.70497 1.72879 1.74942 1.76886 1.77296 1.79792 1.81153 1.83424 1.86017 1.88292 1.90730 1.92945 1.94426 1.98386 2.03097 2.05804 2.15558 2.17340 2.21183 2.22142 2.24569 2.25722 2.28218 2.28651 2.31114 2.32612 2.34601 2.38928 2.70636 2.72844 2.73380 2.73722 2.75212 2.76172 2.77043 2.79787 2.80728 2.83462 2.84963 2.85149 2.85986 2.89216 2.91819 2.95509 2.96985 3.01505 3.03779 3.08462 3.11608 3.12927 3.13106 3.14348 3.17179 3.20380 3.21196 3.23128 3.24376 3.25600 3.26370 3.27006 3.28727 3.29756 3.30318 3.32361 3.32569 3.35242 3.36022 3.36889 3.38228 3.39312 3.40575 3.41508 3.43038 3.43641 3.44181 3.45724 3.46790 3.47011 3.48825 3.49168 3.50872 3.51357 3.52210 3.52954 3.54132 3.56041 3.56703 3.57580 3.58618 3.59703 3.60162 3.62412 3.78311 3.80111 3.80506 3.83260 3.84213 3.86112 3.87150 3.93614 3.96336 4.00997 4.01691 4.02393 4.02718 4.03310 4.04096 4.05085 4.10483 4.11793 4.14538 4.15167 4.15676 4.16857 4.17893 4.20399 4.22089 4.22895 4.23649 4.26534 4.28829 4.32236 4.34550 4.35884 4.37004 4.39625 4.39971 4.41605 4.43625 4.45561 4.62279 4.63094 4.63609 4.64246 4.64592 4.64955 4.65451 4.69869 4.75145 4.83144 4.84319 4.84702 4.85128 4.86717 4.87890 4.88404 4.90248 4.91437 4.93019 5.02051 5.04258 5.05964 5.08153 5.10443 5.14352 5.14583 5.15387 5.16003 5.18853 5.19813 5.21415 5.22481 5.24065 5.24933 5.26938 5.27706 5.28190 5.29305 5.29714 5.30933 5.31849 5.33217 5.34175 5.34714 5.35903 5.36318 5.37271 5.39760 5.40662 5.40892 5.41807 5.42717 5.43270 5.44376 5.44722 5.45891 5.46844 5.47895 5.50199 5.51373 5.54663 5.55594 5.57234 5.57552 5.58556 5.58580 5.59020 5.59768 5.60432 5.61269 5.62128 5.63300 5.64516 5.69313 5.69916 5.70847 5.71829 5.73288 5.74026 5.75230 5.78035 5.78472 5.79428 5.80973 5.86463 5.87397 5.89862 5.92844 5.96039 5.98785 6.74033 6.78386 6.91179 6.93301 6.93715 6.95769 6.96636 6.98501 6.98584 6.99212 7.00866 7.02201 7.03535 7.04689 7.05256 7.08316 7.11257 7.12790 7.17045 14.35940 14.37028 14.37762 14.38153 14.38583 14.38710 14.39138 14.39503 14.40193 14.40346 14.41175 14.41609 14.42673 14.43465 14.43714 14.44225 14.44904 14.45744 14.46115 14.46480 14.47873 14.48190 14.48886 14.49171 14.50377 14.50938 14.52007 14.66658 14.66772 14.66952 14.67361 14.68104 14.68251 14.68782 14.71473 14.85852 14.89008 15.02432 15.03109 15.03912 15.05159 15.05391 15.06703 15.06985 15.07259 49.99006 50.00324 50.01043 50.02858 50.03723 50.04874 50.06100 50.06262 50.09330 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 -0.761046 0.302038 0.489870 0.586567 0.310538 0.426819 -0.765854 0.292583 -0.837641 0.645889 0.452476 0.581862 -0.738575 0.452221 -0.778257 0.304703 -0.831545 0.396031 -0.819146 0.495935 0.301443 -0.788177 0.478238 0.295461 -0.800681 0.307453 0.510351 0.490445 1.00000 0.0491 2.6609 -0.7428 2.7630 -33.7230 -34.8584 -54.1869 -1.2462 -1.8714 -2.0122 7.1998 6.0644 -13.2642 -1.2462 -1.8714 -2.0122 -7.2990 41.2731 -28.5307 -28.0795 -9.2545 49.6726 26.9811 11.9271 6.6646 17.9546 -1133.6932 -559.1791 -502.6110 -78.6608 -88.3528 60.5107 -7.1949 49.3670 -43.3074 -304.2009 -276.9738 -189.8015 47.0420 -16.1554 -16.3963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES05 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF51 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7965195 RMSD=4.448e-09 Dipole=-0.0717627,0.0251374,-1.0844017 Quadrupole=5.2091294,-9.6083144,4.399185,-1.8619143,-0.5405136,2.2328995 PG=C01 [X(H19O9)] 0 -2.2918159248 -1.3056797426 0.5101247712 0 -2.9458991379 -1.9974859306 0.6705017622 0 -2.4605042144 -0.9701775747 -0.4042965744 0 0.6409291372 1.2064339734 1.2989043018 0 1.8429230145 -1.1880366961 -2.6007883954 0 -0.5304976731 -1.7615827626 0.5331320733 0 3.6295085221 0.1997521813 -0.2290884248 0 4.3306506832 -0.4361249818 -0.0393795347 0 -0.0702685932 1.8274492533 0.9143948465 0 -0.9723881903 1.5338904978 1.3210755165 0 3.0592672507 0.1954975261 0.5673701404 0 -0.1051914311 1.6425105667 -0.0859929777 0 1.590530218 -0.8024730264 -1.7528767474 0 2.4214737925 -0.4873272813 -1.3247512755 0 1.6612276334 0.109355673 1.744107799 0 1.7872523357 0.0253778049 2.6979743709 0 0.4319193631 -1.9459025168 0.5434844626 0 0.7559842358 -1.6785858923 -0.3392227872 0 -2.2491514838 0.9987707363 1.9349860394 0 -2.3821699757 0.137081201 1.4698799012 0 -3.005477875 1.5495775551 1.6948574202 0 -2.5701818004 -0.1305019831 -1.9251335809 0 -1.7366231063 0.3858790551 -1.9070931058 0 -2.4775746724 -0.7344729419 -2.6725184976 0 -0.1647177741 1.2342040354 -1.6016181146 0 0.0617923637 1.9551943232 -2.2036421458 0 0.509489546 0.5221206897 -1.746460065 0 1.206277546 -0.7195158209 1.4319656647