Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF26 gas 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 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:-3.0485,.9186,-.3133;-2.2554,1.0887,-.8458;-3.3934,1.7694,-.0342;1.8671,1.1303,.55;-2.9797,-1.4757,1.7067;1.0636,-2.0868,.5418;-.4493,-1.9222,-.5031;-.7147,-2.6449,-1.0781;.9217,1.5137,.669;.4843,.9943,1.4615;-1.1909,-1.7657,.1243;.3956,1.3015,-.179;-2.2685,-1.0019,1.2669;-2.6822,-.2619,.744;3.0986,.2869,.3642;2.8433,-.6114,.6596;1.7603,-1.9369,1.2087;2.118,-2.7969,1.4414;-.049,.0923,2.486;-.922,-.2707,2.2334;.5455,-.6682,2.5369;.5082,1.3449,-3.7994;-.0363,1.7107,-4.5003;1.3965,1.6784,-3.9442;-.4159,.7709,-1.3722;-.3797,-.2025,-1.3098;-.0899,1.0216,-2.2702;3.902,.5353,.8285; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228773/Gau-6692.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228773/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 25 9 15 13 7 17 8 11 26 10 12 19 13 25 14 20 16 28 17 18 20 21 23 24 27 26 27 0.9704 0.9595 1.6265 1.9396 1.0271 1.5041 0.961 1.846 0.976 0.9609 0.984 1.9008 1.0437 1.0203 1.4654 1.7465 1.5375 0.9962 1.8116 0.9795 0.9606 1.7977 0.9601 0.9786 0.9666 0.9599 0.9598 1.6736 0.976 0.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 2 2 3 1 7 6 6 6 8 8 11 4 4 10 7 5 5 5 11 11 14 4 4 16 15 6 6 16 10 10 20 13 23 23 24 2 2 2 12 12 26 7 1 1 1 2 6 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 26 3 14 14 25 17 8 11 26 11 26 26 10 12 12 13 11 14 20 14 20 20 16 28 28 17 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 25 107.332 107.4509 122.373 153.5631 163.356 119.8743 105.721 106.9092 107.038 115.886 98.8729 106.7411 107.5007 108.147 162.1423 122.7107 107.4009 120.3261 103.7485 93.8409 106.7911 105.2833 118.6922 108.0252 157.7293 109.5436 107.1034 120.667 111.8706 107.2925 105.6918 161.8876 106.4018 122.5547 122.3897 103.4912 100.4413 121.2128 105.9634 116.3475 107.401 158.1325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 22 9 9 9 1 22 4 10 12 14 27 4 10 12 14 27 15 19 25 13 25 15 19 25 13 25 6 1 5 4 15 6 1 5 4 15 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.7809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1528 173.5214 169.5489 178.2596 179.1918 171.8535 185.6489 187.9332 183.6317 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 3 14 2 2 2 3 3 3 1 1 1 10 10 12 12 17 17 17 7 7 6 8 26 6 8 11 4 4 12 12 4 4 4 10 10 10 7 7 7 5 11 14 4 28 15 15 10 21 23 23 23 24 24 24 2 12 27 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 15 15 16 16 19 19 22 22 22 22 22 22 25 25 25 2 2 13 13 13 13 13 13 25 25 25 15 15 15 15 7 7 7 17 17 11 11 11 26 26 26 19 19 19 19 25 25 25 25 25 25 13 13 13 20 20 20 16 16 17 17 20 20 25 25 25 25 25 25 26 26 26 25 25 5 11 20 5 11 20 12 26 27 16 28 16 28 8 11 26 16 18 13 13 13 25 25 25 20 21 20 21 2 26 27 2 26 27 5 14 20 19 19 19 17 17 6 18 13 13 2 12 26 2 12 26 7 7 7 134.5928 1.2736 -163.8697 -33.3252 62.2999 73.6822 -155.7733 -60.1482 -70.7277 38.6504 156.5045 29.7408 -89.8736 -82.7902 157.5954 -169.6205 -48.7746 55.8834 -75.9815 151.5255 73.5451 -157.5911 -36.9276 -71.2625 152.1697 38.2544 -128.9057 -15.2413 -15.802 97.8624 164.6854 60.5141 -57.7151 52.1798 -51.9915 -170.2208 -174.2767 64.1866 -44.144 155.9506 24.1342 -81.4742 8.5608 136.3177 58.0863 -176.9322 43.8367 -72.6167 -1.2419 -130.7418 112.1748 143.6527 14.1529 -102.9305 -62.3768 45.048 170.0359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 615.3581099155 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= 2.14D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 20 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00135 0.00175 0.00212 0.00342 0.00538 0.00667 0.00745 0.00763 0.00889 0.00944 0.01023 0.01331 0.01465 0.01734 0.01929 0.02274 0.02656 0.02894 0.03319 0.03530 0.03689 0.03993 0.04700 0.04847 0.05027 0.05182 0.05319 0.05493 0.05778 0.06054 0.06366 0.06533 0.06790 0.06895 0.07148 0.07451 0.07655 0.08240 0.08955 0.09413 0.09680 0.09730 0.10147 0.10900 0.11695 0.11785 0.12188 0.12703 0.13293 0.14012 0.14844 0.15439 0.16030 0.16578 0.17558 0.17825 0.18574 0.20112 0.37886 0.41439 0.42580 0.45239 0.48321 0.49204 0.49938 0.50581 0.50947 0.51234 0.51925 0.54055 0.55264 0.55303 0.55420 0.55484 0.55508 0.55557 0.58258 -1.23464662e-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 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 1.83956 1.81733 3.18448 3.60055 1.91624 2.96013 1.82123 3.49731 1.85241 1.82252 1.86345 3.58908 1.98319 1.91594 2.76580 3.35973 2.98960 1.87241 3.48493 1.84686 1.81907 3.52638 1.82152 1.84942 1.84054 1.82048 1.82029 3.25589 1.84826 1.86098 1.89584 1.96957 2.30996 2.66113 2.79342 2.06551 1.85619 1.87395 1.86328 2.00596 1.76962 1.84162 1.87523 1.87138 2.81328 2.16608 1.87852 2.11877 1.81888 1.59846 1.83925 1.90306 2.21543 1.90035 2.67550 1.95940 1.86989 2.09957 1.99621 1.86588 1.84774 2.78584 1.85919 2.19238 2.20904 1.74402 1.79242 2.06292 1.87798 2.07304 1.88699 2.74487 2.86774 3.19526 2.98372 2.86300 3.15565 3.13681 2.98240 3.22962 3.30699 3.14576 2.78292 0.06052 -2.86439 -0.54323 1.06866 0.89005 -3.07198 -1.46009 -1.35902 0.57373 2.64800 0.46379 -1.83542 -1.46037 2.52360 -2.96532 -0.87127 1.01204 -1.37801 2.56361 1.22329 -2.83922 -0.73350 -1.28215 2.66321 0.66114 -2.37895 -0.37594 -0.42571 1.57730 2.91594 1.07202 -1.06540 0.98846 -0.85546 -2.99289 -2.95181 1.17951 -0.67584 2.69873 0.38824 -1.44805 0.23268 2.71403 0.97931 -3.07958 0.87729 -1.17231 -0.28889 -2.40434 1.72933 2.59631 0.48086 -1.66865 -1.00517 0.82538 3.08439 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 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-0.00000 -0.00000 -0.00022 -0.00000 0.00003 -0.00004 0.00013 0.00014 -0.00014 0.00011 -0.00005 0.00017 -0.00017 0.00004 -0.00001 0.00006 0.00001 0.00012 -0.00007 -0.00010 0.00004 0.00003 0.00011 0.00005 -0.00006 -0.00023 0.00001 0.00015 -0.00000 0.00009 0.00023 -0.00002 0.00013 0.00026 0.00005 0.00000 -0.00011 0.00005 -0.00024 -0.00001 0.00013 -0.00016 0.00003 0.00015 -0.00009 -0.00004 0.00006 -0.00006 0.00004 -0.00013 0.00018 -0.00015 0.00001 -0.00009 0.00002 0.00011 0.00010 -0.00041 -0.00087 0.00027 0.00033 0.00027 -0.00037 -0.00030 -0.00037 0.00066 0.00081 0.00066 0.00024 0.00007 0.00030 0.00013 -0.00003 0.00013 0.00021 -0.00008 -0.00044 0.00002 0.00008 0.00012 0.00024 0.00049 0.00041 -0.00020 -0.00005 -0.00011 0.00004 -0.00002 0.00010 0.00009 -0.00002 0.00009 0.00008 -0.00023 -0.00036 -0.00011 0.00044 0.00037 0.00036 -0.00036 -0.00013 0.00008 0.00043 -0.00018 -0.00040 0.00096 0.00077 0.00076 -0.00006 -0.00026 -0.00026 -0.00042 -0.00029 -0.00034 -0.00000 0.00000 -0.00007 0.00027 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-2.86366 -0.54225 1.06963 0.88836 -3.07341 -1.46153 -1.35736 0.57564 2.64974 0.46437 -1.83506 -1.45968 2.52407 -2.96476 -0.87034 1.01305 -1.37887 2.56209 1.22309 -2.83920 -0.73336 -1.28149 2.66431 0.66205 -2.37944 -0.37615 -0.42618 1.57712 2.91605 1.07233 -1.06508 0.98851 -0.85521 -2.99262 -2.95214 1.17893 -0.67583 2.69911 0.38835 -1.44798 0.23195 2.71367 0.97945 -3.07882 0.87754 -1.17245 -0.28720 -2.40298 1.73066 2.59596 0.48018 -1.66937 -1.00601 0.82469 3.08348 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.001795 0.000485 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.620998e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 25 9 15 13 7 17 8 11 26 10 12 19 13 25 14 20 16 28 17 18 20 21 23 24 27 26 27 0.9735 0.9617 1.6852 1.9053 1.014 1.5664 0.9638 1.8507 0.9803 0.9644 0.9861 1.8993 1.0495 1.0139 1.4636 1.7779 1.582 0.9908 1.8441 0.9773 0.9626 1.8661 0.9639 0.9787 0.974 0.9634 0.9633 1.7229 0.9781 0.9848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 2 2 3 1 7 6 6 6 8 8 11 4 4 10 7 5 5 5 11 11 14 4 4 16 15 6 6 16 10 10 20 13 23 23 24 2 2 2 12 12 26 7 1 1 1 2 6 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 26 3 14 14 25 17 8 11 26 11 26 26 10 12 12 13 11 14 20 14 20 20 16 28 28 17 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 25 108.6238 112.8481 132.3509 152.4718 160.0511 118.3449 106.3518 107.3691 106.7583 114.9331 101.3917 105.517 107.4427 107.2222 161.1892 124.1071 107.6313 121.3966 104.2144 91.5849 105.3815 109.0371 126.9347 108.882 153.2949 112.2654 107.1365 120.2967 114.3746 106.9071 105.8679 159.6171 106.5238 125.6143 126.5685 99.9249 102.6983 118.1968 107.6004 118.7762 108.1168 157.2697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 9 1 22 9 9 9 1 4 10 12 14 27 4 10 12 14 15 19 25 13 25 15 19 25 13 6 1 5 4 15 6 1 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.3093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0748 170.9543 164.0376 180.8054 179.7261 170.8787 185.0434 189.4765 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 3 14 2 2 2 3 3 3 1 1 1 10 10 12 12 17 17 17 7 7 6 8 26 6 8 11 4 4 12 12 4 4 4 10 10 10 7 7 7 5 11 14 4 28 15 15 10 21 23 23 23 24 24 24 2 12 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 15 15 16 16 19 19 22 22 22 22 22 22 25 25 2 2 13 13 13 13 13 13 25 25 25 15 15 15 15 7 7 7 17 17 11 11 11 26 26 26 19 19 19 19 25 25 25 25 25 25 13 13 13 20 20 20 16 16 17 17 20 20 25 25 25 25 25 25 26 26 25 25 5 11 20 5 11 20 12 26 27 16 28 16 28 8 11 26 16 18 13 13 13 25 25 25 20 21 20 21 2 26 27 2 26 27 5 14 20 19 19 19 17 17 6 18 13 13 2 12 26 2 12 26 7 7 159.4494 3.4674 -164.1174 -31.125 61.2299 50.9959 -176.0117 -83.6568 -77.866 32.872 151.7193 26.5732 -105.1621 -83.6732 144.5916 -169.9005 -49.9202 57.9854 -78.9541 146.8839 70.0895 -162.6753 -42.0263 -73.4615 152.5907 37.8806 -136.3036 -21.5396 -24.3916 90.3725 167.0712 61.4224 -61.043 56.6344 -49.0144 -171.4799 -169.1264 67.581 -38.7231 154.626 22.2442 -82.9672 13.3316 155.5022 56.1103 -176.447 50.2648 -67.1686 -16.5524 -137.7588 99.0832 148.7577 27.5513 -95.6068 -57.5919 47.2906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257576815 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.71435 3.72944 3.73525 3.76440 3.76996 3.77480 3.77964 3.79009 3.79860 3.82522 4.80108 4.81884 4.83858 4.84840 4.86588 4.87890 4.91152 4.91971 5.03593 5.19058 5.20773 5.22505 5.26456 5.28391 5.31319 5.34122 5.36042 5.48429 5.50236 5.51062 5.51991 5.53458 5.54055 5.55461 5.58955 5.63537 5.65861 49.71698 49.72760 49.74225 49.75830 49.76326 49.77466 49.79984 49.80631 49.82578 1-A. -1.1324 -1.2202 2.3936 2.9156 -18.7743 -26.0955 -46.8132 3.1344 8.3016 1.8071 11.7867 4.4655 -16.2522 3.1344 8.3016 1.8071 -86.2578 -2.8606 37.9471 9.1281 -71.2323 18.9384 5.6586 11.3131 -18.7120 16.6279 -579.0533 -767.9480 -382.2952 158.7007 52.8345 48.9748 36.8392 52.0416 3.4242 -195.4931 -259.0366 -220.2196 -28.2697 26.4251 -58.0521 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.900023 3.221121 3.803037 3.865137 2.229930 4.699771 4.267348 4.343903 4.614510 4.982790 5.847905 4.830627 4.796392 5.043973 1.722942 2.414472 2.423627 0.984787 1.589153 0.000000 7.064286 6.413549 7.665499 2.278703 7.413057 3.983843 5.259016 5.978241 3.284512 3.651367 5.770052 3.803176 6.562382 6.808884 0.962609 1.578187 3.414688 3.947057 4.393846 5.219218 4.004784 6.054486 7.014448 5.870826 4.916384 4.905840 5.189336 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= 2.23D-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 -4.45502732e-01 -4.80067753e-01 9.41716188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000020466 -0.001816888 0.000579887 0.003070277 0.001214120 -0.002362941 -0.002289479 0.003191853 0.000286378 -0.002134276 0.000928083 0.000196064 -0.002064555 -0.001700518 0.001539171 -0.002663123 -0.001531461 -0.002274057 0.003052595 0.003437214 0.000559198 -0.000621594 -0.002626027 -0.002077395 0.000137929 0.001703431 -0.000279483 0.000680093 0.000945347 -0.001433662 -0.002041176 -0.000643877 0.001329169 0.001083050 0.000609997 0.001485300 0.002207785 0.000572649 0.000196722 -0.001416064 -0.000343833 0.000147510 -0.000494119 0.000869696 -0.000681718 0.000199978 -0.002316428 0.000947054 0.000141274 0.004986740 0.001407305 0.001274834 -0.003228476 0.001048984 -0.000404303 0.001397802 0.000667210 -0.001633942 -0.001292629 0.000301954 0.002166386 -0.003067585 0.000192792 -0.001037293 -0.001067246 0.002437924 -0.002294583 0.001047507 -0.003249887 0.003879769 0.000956595 -0.000989748 -0.002594195 0.000283429 0.000270546 0.000408277 -0.002707801 -0.000312783 -0.000152080 -0.000245193 -0.000299542 0.003518068 0.000443500 0.000368048 0.004986740 0.001760921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661756406459 -688.661757052222 -0.000000645764 -688.661757040270 0.000000011952 -688.661757067624 -0.000000027354 -688.661757067840 -0.000000000216 -688.661757067873 -0.000000000033 -688.661757068 6 6.864481876982e+02 -2.839927073927e+03 8.526910411558e+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) PT8202.100S Tue Aug 1 12:10:05 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.619810 0.348102 0.301722 0.443820 0.339016 0.347443 -0.665100 0.323532 -0.592347 0.427596 0.362850 0.467331 -0.761866 0.425270 -0.634782 0.374932 -0.677434 0.333132 -0.574009 0.369003 0.303320 -0.612365 0.309252 0.304657 -0.834437 0.346689 0.528269 0.316216 1.00000 -19.30989 -19.28386 -19.27839 -19.27629 -19.27308 -19.27271 -19.27263 -19.26406 -19.25691 -1.21852 -1.17772 -1.17002 -1.16630 -1.16169 -1.15844 -1.15564 -1.14813 -1.14034 -0.71831 -0.70805 -0.70290 -0.69467 -0.68937 -0.68710 -0.68565 -0.68363 -0.67382 -0.66980 -0.58668 -0.58101 -0.56149 -0.55705 -0.54844 -0.53733 -0.52570 -0.52418 -0.50927 -0.48384 -0.47566 -0.47431 -0.47270 -0.46904 -0.46776 -0.46006 -0.45156 -0.13506 -0.10665 -0.09805 -0.08508 -0.07243 -0.06568 -0.04535 -0.03309 -0.02272 -0.01688 -0.01074 -0.00894 0.00378 0.00695 0.01453 0.01634 0.02259 0.02923 0.03343 0.04935 0.05155 0.05678 0.06009 0.06956 0.07642 0.08138 0.08527 0.08893 0.09783 0.09968 0.11040 0.11172 0.11627 0.12035 0.12418 0.13561 0.13696 0.14070 0.14754 0.15126 0.15958 0.16415 0.17113 0.17500 0.18509 0.20611 0.21176 0.22321 0.24017 0.26306 0.29637 0.31068 0.31684 0.33818 0.35544 0.36683 0.37316 0.38310 0.39285 0.39604 0.41350 0.42114 0.42645 0.43665 0.44268 0.44719 0.45476 0.46670 0.47842 0.49899 0.50758 0.52632 0.53304 0.56348 0.76394 0.77834 0.78180 0.79575 0.80635 0.81220 0.83464 0.84096 0.85383 0.86123 0.87303 0.88159 0.89382 0.89674 0.90855 0.91017 0.91245 0.92477 0.92990 0.93630 0.94312 0.96157 0.97112 0.97766 0.98896 1.00166 1.02980 1.06977 1.09778 1.11333 1.11760 1.12691 1.13800 1.14650 1.15486 1.17495 1.19450 1.20433 1.21209 1.22154 1.24228 1.24334 1.27262 1.28443 1.29512 1.30281 1.31233 1.34033 1.34740 1.36120 1.38481 1.39944 1.40247 1.41589 1.41784 1.43224 1.45255 1.46760 1.47516 1.47679 1.51421 1.51973 1.54454 1.56173 1.58683 1.59005 1.61726 1.64805 1.66015 1.68001 1.70451 1.75243 1.77205 1.84253 1.88157 1.89195 1.89353 1.89773 1.91648 1.94772 2.02632 2.04933 2.06739 2.11151 2.12369 2.13645 2.14482 2.16693 2.20153 2.21046 2.21556 2.23156 2.25436 2.28218 2.33576 2.34401 2.37034 2.40052 2.41198 2.43598 2.47657 2.50652 2.50718 2.53689 2.56451 2.60161 2.63147 2.63804 2.65727 2.69401 2.71032 2.75021 2.93023 2.93871 2.93928 2.95189 2.97743 2.98321 2.98689 2.99263 2.99566 2.99917 3.01079 3.02321 3.03669 3.05412 3.06440 3.07300 3.14322 3.14653 3.15880 3.16799 3.17576 3.18351 3.19141 3.19855 3.21764 3.22416 3.42378 3.54191 3.55193 3.55995 3.56952 3.57419 3.58650 3.60169 3.61441 3.69547 3.72443 3.73126 3.76127 3.76415 3.77341 3.77918 3.78622 3.79426 3.82441 4.79375 4.81484 4.83021 4.84709 4.87360 4.88186 4.91292 4.92815 5.03219 5.18869 5.22085 5.24159 5.24789 5.28157 5.31601 5.33345 5.34453 5.48061 5.49820 5.50523 5.51111 5.52513 5.53668 5.54319 5.57627 5.59110 5.62999 49.71553 49.72750 49.74936 49.75428 49.76157 49.77071 49.79661 49.80793 49.82353 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 -0.661475 0.360041 0.321749 0.431218 0.341363 0.347458 -0.662896 0.322155 -0.563217 0.441461 0.358311 0.458109 -0.737637 0.410146 -0.644328 0.363882 -0.677540 0.332622 -0.591926 0.363891 0.315921 -0.629000 0.309786 0.309274 -0.829563 0.347090 0.531510 0.331596 1.00000 -6.33582968e-01 -4.38781082e-01 1.29429238e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6104 -1.1153 3.2898 3.8288 -15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190 13.2258 5.2029 -18.4287 1.9025 7.0723 0.8190 -103.4523 -5.1166 38.4056 7.8165 -65.5677 32.2293 2.6184 11.6770 -14.2902 21.1529 -543.6234 -653.2753 -386.6434 152.7580 20.6113 19.6144 28.2864 49.8653 6.3368 -179.1814 -261.1054 -226.4120 -58.6859 15.6073 -46.3236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6617571 7.039E-9 1.649E-5 3.6541472,-4.1619828,0.5078356,-0.9978884,0.3371978,-12.7722812 C01 [X(H19O9)] 0.2429197 -0.7890411 -1.2599814 0.000004606 -0.000024988 0.000036543 -0.000001085 0.000013494 -0.000032443 -0.000000111 0.000010457 -0.000009706 -0.000018591 0.000014994 -0.000015959 0.000009728 -0.000007849 0.000001829 -0.000010099 0.000001877 -0.000011776 -0.000031590 -0.000009900 0.000014262 0.000014748 0.000000801 -0.000003178 -0.000011822 -0.000046539 0.000044314 0.000017288 0.000041281 -0.000027847 0.000015931 -0.000001883 -0.000001702 0.000006026 0.000006072 -0.000005719 -0.000016292 -0.000006037 -0.000003249 0.000013076 0.000015881 -0.000005513 0.000005649 0.000020223 -0.000005044 -0.000015076 -0.000024010 0.000008611 0.000021575 0.000015965 0.000001491 -0.000005574 -0.000003218 0.000002765 0.000017043 -0.000007778 -0.000019421 -0.000013633 -0.000013079 0.000015568 -0.000013708 0.000013625 0.000006389 0.000018229 0.000002076 -0.000029922 -0.000024419 -0.000004231 0.000013882 0.000010377 -0.000004156 0.000015611 0.000009084 0.000004748 0.000035589 -0.000017608 -0.000002558 -0.000008486 0.000005864 -0.000001038 -0.000017287 0.000010382 -0.000004229 0.000000397 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:-2.9192,.9913,-.2828;-2.124,1.1622,-.8176;-3.4385,1.7995,-.2378;1.8846,1.2119,.6453;-3.034,-1.5277,1.7217;1.0473,-2.1227,.5849;-.44,-1.9212,-.4979;-.6735,-2.6425,-1.094;.9362,1.5631,.7181;.4817,.9902,1.4708;-1.2082,-1.7921,.1068;.4636,1.3449,-.1519;-2.3197,-1.0535,1.2815;-2.7224,-.2929,.7905;3.1473,.2925,.5258;2.9139,-.6096,.8205;1.702,-1.9476,1.2931;2.0191,-2.8029,1.6046;-.0181,.0057,2.4317;-.9152,-.3321,2.2342;.5742,-.7658,2.3808;.3689,1.4687,-3.8932;-.2412,1.6962,-4.6031;1.2468,1.7287,-4.1925;-.3476,.763,-1.3792;-.3169,-.2126,-1.3181;-.0785,1.0214,-2.2906;4.0406,.4955,.8215; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization basicity/ CONF26 gas 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:-2.9192,.9913,-.2828;-2.124,1.1622,-.8176;-3.4385,1.7995,-.2378;1.8846,1.2119,.6453;-3.034,-1.5277,1.7217;1.0473,-2.1227,.5849;-.44,-1.9212,-.4979;-.6735,-2.6425,-1.094;.9362,1.5631,.7181;.4817,.9902,1.4708;-1.2082,-1.7921,.1068;.4636,1.3449,-.1519;-2.3197,-1.0535,1.2815;-2.7224,-.2929,.7904;3.1473,.2925,.5258;2.9139,-.6096,.8205;1.702,-1.9476,1.2931;2.0191,-2.8029,1.6046;-.0181,.0057,2.4317;-.9152,-.3321,2.2342;.5742,-.7658,2.3808;.3689,1.4687,-3.8932;-.2412,1.6962,-4.6031;1.2468,1.7287,-4.1925;-.3476,.763,-1.3792;-.3169,-.2126,-1.3181;-.0785,1.0214,-2.2906;4.0406,.4955,.8215; Optimization basicity/ CONF26 gas 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/gas/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 13 15 15 16 17 19 19 22 22 22 25 25 2 3 14 25 9 15 13 7 17 8 11 26 10 12 19 13 25 14 20 16 28 17 18 20 21 23 24 27 26 27 0.9735 0.9617 1.6852 1.9053 1.014 1.5664 0.9638 1.8507 0.9803 0.9644 0.9861 1.8993 1.0495 1.0139 1.4636 1.7779 1.582 0.9908 1.8441 0.9773 0.9626 1.8661 0.9639 0.9787 0.974 0.9634 0.9633 1.7229 0.9781 0.9848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 A42 2 2 3 1 7 6 6 6 8 8 11 4 4 10 7 5 5 5 11 11 14 4 4 16 15 6 6 16 10 10 20 13 23 23 24 2 2 2 12 12 26 7 1 1 1 2 6 7 7 7 7 7 7 9 9 9 11 13 13 13 13 13 13 15 15 15 16 17 17 17 19 19 19 20 22 22 22 25 25 25 25 25 25 26 3 14 14 25 17 8 11 26 11 26 26 10 12 12 13 11 14 20 14 20 20 16 28 28 17 16 18 18 20 21 21 19 24 27 27 12 26 27 26 27 27 25 108.6238 112.8481 132.3509 152.4718 160.0511 118.3449 106.3518 107.3691 106.7583 114.9331 101.3917 105.517 107.4427 107.2222 161.1892 124.1071 107.6313 121.3966 104.2144 91.5849 105.3815 109.0371 126.9347 108.882 153.2949 112.2654 107.1365 120.2967 114.3746 106.9071 105.8679 159.6171 106.5238 125.6143 126.5685 99.9249 102.6983 118.1968 107.6004 118.7762 108.1168 157.2697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 9 1 22 9 9 9 1 22 4 10 12 14 27 4 10 12 14 27 15 19 25 13 25 15 19 25 13 25 6 1 5 4 15 6 1 5 4 15 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.3093 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0748 170.9543 164.0376 180.8054 179.7261 170.8787 185.0434 189.4765 180.2389 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 3 14 2 2 2 3 3 3 1 1 1 10 10 12 12 17 17 17 7 7 6 8 26 6 8 11 4 4 12 12 4 4 4 10 10 10 7 7 7 5 11 14 4 28 15 15 10 21 23 23 23 24 24 24 2 12 27 1 1 1 1 1 1 1 1 2 2 2 9 9 9 9 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 15 15 16 16 19 19 22 22 22 22 22 22 25 25 25 2 2 13 13 13 13 13 13 25 25 25 15 15 15 15 7 7 7 17 17 11 11 11 26 26 26 19 19 19 19 25 25 25 25 25 25 13 13 13 20 20 20 16 16 17 17 20 20 25 25 25 25 25 25 26 26 26 25 25 5 11 20 5 11 20 12 26 27 16 28 16 28 8 11 26 16 18 13 13 13 25 25 25 20 21 20 21 2 26 27 2 26 27 5 14 20 19 19 19 17 17 6 18 13 13 2 12 26 2 12 26 7 7 7 159.4494 3.4674 -164.1174 -31.125 61.2299 50.9959 -176.0117 -83.6568 -77.866 32.872 151.7193 26.5732 -105.1621 -83.6732 144.5916 -169.9005 -49.9202 57.9854 -78.9541 146.8839 70.0895 -162.6753 -42.0263 -73.4615 152.5907 37.8806 -136.3036 -21.5396 -24.3916 90.3725 167.0712 61.4224 -61.043 56.6344 -49.0144 -171.4799 -169.1264 67.581 -38.7231 154.626 22.2442 -82.9672 13.3316 155.5022 56.1103 -176.447 50.2648 -67.1686 -16.5524 -137.7588 99.0832 148.7577 27.5513 -95.6068 -57.5919 47.2906 176.7227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00040 0.00046 0.00049 0.00060 0.00065 0.00074 0.00093 0.00103 0.00228 0.00257 0.00301 0.00450 0.00490 0.00600 0.00668 0.00745 0.00774 0.00787 0.00854 0.00931 0.00980 0.00999 0.01085 0.01147 0.01239 0.01306 0.01362 0.01393 0.01444 0.01487 0.01540 0.01607 0.01711 0.01856 0.01939 0.01974 0.02139 0.02197 0.02316 0.02407 0.02528 0.02743 0.03203 0.03354 0.03630 0.04345 0.04951 0.05164 0.05876 0.06040 0.06171 0.06276 0.07439 0.07777 0.08316 0.09561 0.10336 0.12330 0.29718 0.35891 0.37329 0.41030 0.43446 0.44773 0.45726 0.46288 0.46738 0.47588 0.48337 0.48375 0.53175 0.53420 0.53447 0.53464 0.53882 0.53931 0.54195 Angle between quadratic step and forces= 77.78 degrees. 1 2 3 0.00246890 0.00000717 0.00000000 0.00000810 0.00000404 0.00000404 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 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 1.83956 1.81733 3.18448 3.60055 1.91624 2.96013 1.82123 3.49731 1.85241 1.82252 1.86345 3.58908 1.98319 1.91594 2.76580 3.35973 2.98960 1.87241 3.48493 1.84686 1.81907 3.52638 1.82152 1.84942 1.84054 1.82048 1.82029 3.25589 1.84826 1.86098 1.89584 1.96957 2.30996 2.66113 2.79342 2.06551 1.85619 1.87395 1.86328 2.00596 1.76962 1.84162 1.87523 1.87138 2.81328 2.16608 1.87852 2.11877 1.81888 1.59846 1.83925 1.90306 2.21543 1.90035 2.67550 1.95940 1.86989 2.09957 1.99621 1.86588 1.84774 2.78584 1.85919 2.19238 2.20904 1.74402 1.79242 2.06292 1.87798 2.07304 1.88699 2.74487 2.86774 3.19526 2.98372 2.86300 3.15565 3.13681 2.98240 3.22962 3.30699 3.14576 2.78292 0.06052 -2.86439 -0.54323 1.06866 0.89005 -3.07198 -1.46009 -1.35902 0.57373 2.64800 0.46379 -1.83542 -1.46037 2.52360 -2.96532 -0.87127 1.01204 -1.37801 2.56361 1.22329 -2.83922 -0.73350 -1.28215 2.66321 0.66114 -2.37895 -0.37594 -0.42571 1.57730 2.91594 1.07202 -1.06540 0.98846 -0.85546 -2.99289 -2.95181 1.17951 -0.67584 2.69873 0.38824 -1.44805 0.23268 2.71403 0.97931 -3.07958 0.87729 -1.17231 -0.28889 -2.40434 1.72933 2.59631 0.48086 -1.66865 -1.00517 0.82538 3.08439 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00004 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00003 -0.00001 0.00021 0.00084 -0.00006 0.00027 -0.00002 -0.00070 0.00006 -0.00001 -0.00001 -0.00048 -0.00054 0.00014 0.00118 -0.00048 -0.00072 -0.00010 0.00096 0.00010 0.00001 -0.00148 0.00000 -0.00004 -0.00009 0.00000 -0.00000 0.00000 0.00003 0.00005 0.00016 0.00256 0.00255 -0.00223 0.00085 -0.00006 0.00036 -0.00113 0.00025 0.00029 0.00047 0.00021 -0.00025 0.00006 -0.00026 0.00000 0.00018 0.00059 0.00042 0.00043 -0.00196 -0.00032 0.00059 -0.00000 0.00070 0.00052 -0.00007 0.00036 0.00078 0.00016 -0.00001 -0.00113 0.00022 -0.00106 -0.00002 -0.00206 -0.00041 0.00215 0.00061 -0.00021 -0.00018 0.00109 -0.00044 0.00040 0.00051 -0.00052 0.00000 -0.00028 -0.00045 0.00007 -0.00048 0.00063 0.00040 -0.00972 0.00423 0.00492 0.00527 -0.00817 -0.00748 -0.00713 0.00618 0.00609 0.00675 0.00092 0.00069 0.00095 0.00072 0.00047 0.00103 0.00125 -0.00043 -0.00129 -0.00049 -0.00020 0.00044 0.00260 0.00351 0.00281 -0.00077 -0.00039 -0.00109 -0.00071 0.00151 0.00236 0.00236 0.00126 0.00211 0.00210 -0.00173 -0.00240 -0.00053 0.00300 0.00227 0.00191 -0.00058 -0.00004 -0.00031 0.00048 -0.00167 -0.00230 0.00502 0.00586 0.00549 0.00053 0.00138 0.00100 -0.00188 -0.00410 -0.00407 -0.00003 -0.00001 0.00021 0.00084 -0.00006 0.00027 -0.00002 -0.00070 0.00006 -0.00001 -0.00001 -0.00048 -0.00054 0.00014 0.00118 -0.00048 -0.00072 -0.00010 0.00096 0.00010 0.00001 -0.00148 0.00000 -0.00005 -0.00009 0.00000 -0.00000 0.00000 0.00003 0.00005 0.00013 0.00254 0.00253 -0.00223 0.00085 -0.00006 0.00036 -0.00113 0.00025 0.00029 0.00047 0.00021 -0.00025 0.00006 -0.00026 0.00001 0.00018 0.00059 0.00042 0.00044 -0.00196 -0.00032 0.00059 -0.00000 0.00070 0.00052 -0.00007 0.00036 0.00078 0.00016 -0.00001 -0.00113 0.00022 -0.00107 -0.00002 -0.00206 -0.00041 0.00215 0.00061 -0.00021 -0.00018 0.00109 -0.00044 0.00040 0.00052 -0.00051 0.00000 -0.00028 -0.00045 0.00007 -0.00048 0.00063 0.00040 -0.00972 0.00424 0.00493 0.00527 -0.00818 -0.00749 -0.00714 0.00618 0.00608 0.00674 0.00092 0.00069 0.00095 0.00072 0.00047 0.00103 0.00125 -0.00043 -0.00129 -0.00049 -0.00020 0.00045 0.00260 0.00351 0.00280 -0.00077 -0.00039 -0.00109 -0.00071 0.00151 0.00236 0.00235 0.00126 0.00211 0.00210 -0.00173 -0.00240 -0.00053 0.00300 0.00227 0.00191 -0.00058 -0.00004 -0.00031 0.00048 -0.00167 -0.00230 0.00502 0.00586 0.00549 0.00054 0.00138 0.00100 -0.00188 -0.00410 -0.00407 1.83952 1.81732 3.18469 3.60139 1.91618 2.96040 1.82121 3.49661 1.85246 1.82250 1.86344 3.58860 1.98265 1.91607 2.76698 3.35925 2.98888 1.87231 3.48589 1.84697 1.81908 3.52490 1.82152 1.84938 1.84045 1.82048 1.82029 3.25589 1.84828 1.86102 1.89597 1.97211 2.31249 2.65891 2.79427 2.06544 1.85655 1.87281 1.86353 2.00625 1.77009 1.84183 1.87498 1.87144 2.81302 2.16608 1.87870 2.11936 1.81930 1.59889 1.83730 1.90274 2.21602 1.90035 2.67620 1.95992 1.86982 2.09993 1.99699 1.86605 1.84774 2.78472 1.85941 2.19132 2.20902 1.74196 1.79201 2.06507 1.87859 2.07283 1.88682 2.74596 2.86730 3.19566 2.98423 2.86248 3.15565 3.13653 2.98194 3.22969 3.30651 3.14639 2.78331 0.05080 -2.86015 -0.53831 1.07394 0.88187 -3.07947 -1.46723 -1.35284 0.57981 2.65475 0.46471 -1.83473 -1.45942 2.52432 -2.96486 -0.87024 1.01329 -1.37844 2.56232 1.22281 -2.83942 -0.73305 -1.27955 2.66672 0.66395 -2.37972 -0.37633 -0.42680 1.57659 2.91745 1.07438 -1.06305 0.98971 -0.85336 -2.99079 -2.95355 1.17711 -0.67638 2.70173 0.39050 -1.44614 0.23211 2.71399 0.97900 -3.07910 0.87562 -1.17461 -0.28387 -2.39848 1.73482 2.59685 0.48224 -1.66765 -1.00705 0.82127 3.08032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000008 0.010561 0.002469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.651958e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 612.1515523195 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) -0.0254643146 0.000000 0.973451 0.000000 0.961688 1.571744 0.000000 4.897615 4.267512 5.427801 0.000000 3.221268 3.809425 3.882437 5.732067 0.000000 5.116940 4.776466 6.015224 3.438639 4.278219 0.000000 3.830839 3.527772 4.785612 4.065326 3.436566 1.850697 0.000000 4.348046 4.081121 5.301808 4.942197 3.839591 2.459686 0.964435 0.000000 4.024017 3.447331 4.484158 1.014032 5.130541 3.689932 3.938680 4.854098 0.000000 3.826349 3.472192 4.352254 1.642869 4.331562 3.285593 3.633395 4.594476 1.049460 0.000000 3.290371 3.228123 4.241732 4.344994 2.451800 2.329173 0.986095 1.565550 4.028562 3.529461 0.000000 3.403719 2.678090 3.929428 1.634792 4.898480 3.592773 3.406418 4.252053 1.013870 1.661133 3.564026 0.000000 2.643384 3.058388 3.420414 4.818012 0.963753 3.600743 2.729898 3.298129 4.214851 3.472794 1.777891 3.943813 0.000000 1.685153 2.249725 2.438867 4.848726 1.577674 4.195375 3.085529 3.642738 4.103081 3.517849 2.237808 3.704173 0.990838 0.000000 6.159903 5.508869 6.799037 1.566432 6.553750 3.201112 4.337923 5.083029 2.557417 2.912967 4.846795 2.961262 5.680782 5.904763 0.000000 6.148545 5.585929 6.875769 2.099420 6.085382 2.414400 3.834996 4.546184 2.939766 2.982896 4.347297 3.281675 5.272576 5.645237 0.977318 0.000000 5.698768 5.363209 6.542859 3.230342 4.773834 0.980252 2.792233 3.438652 3.638973 3.186121 3.146529 3.802915 4.119937 4.750374 2.774137 1.866080 0.000000 6.507268 6.225260 7.373011 4.129965 5.212764 1.564231 3.353348 3.815542 4.584813 4.094990 3.698685 4.765398 4.689336 5.426269 3.466776 2.495236 0.963906 0.000000 4.093369 4.041032 4.694935 2.875141 3.456996 3.012672 3.531771 4.457916 2.504448 1.463600 3.170703 2.949598 2.782496 3.177396 3.706008 3.401611 2.840907 3.566878 0.000000 3.478867 3.606603 4.125695 3.570327 2.486260 3.126955 3.196124 4.058700 3.052474 2.069352 2.596754 3.225910 1.844145 2.313431 4.451099 4.091068 3.216376 3.887275 0.978673 0.000000 4.731311 4.607251 5.434961 2.939427 3.746146 2.300106 3.263481 4.141611 2.884270 1.979868 3.066110 3.298705 3.108999 3.690538 3.343935 2.816547 1.962603 2.615353 0.973971 1.558098 0.000000 4.906565 3.970815 5.288456 4.791749 7.216976 5.780264 4.865568 5.081726 4.647046 5.386486 5.396248 3.744532 6.353513 5.881812 5.350729 5.745867 6.351811 7.155079 6.503353 6.514289 6.663128 0.000000 5.131659 4.261457 5.411996 5.683266 7.628684 6.569642 5.475263 5.596926 5.451604 6.157438 5.940265 4.520368 6.819812 6.261287 6.305431 6.684858 7.198544 7.992945 7.238499 7.163587 7.449908 0.963355 0.000000 5.760630 4.803399 6.131612 4.906927 7.994173 6.139771 5.460534 5.691742 4.923239 5.762295 6.075087 4.133665 7.101055 6.683640 5.285552 5.777301 6.619230 7.398549 6.960467 7.086811 7.062764 0.963259 1.543945 0.000000 2.804890 1.905330 3.454116 3.046738 4.698904 3.759101 2.826727 3.432958 2.585921 2.976882 3.078526 1.582028 3.777335 3.385575 4.008063 4.166506 4.323117 5.217267 3.899307 3.818085 4.162220 2.707662 3.357977 3.374790 0.000000 3.048501 2.325111 3.867845 3.275783 4.283975 3.021733 1.899257 2.466103 2.978233 3.140494 2.306381 2.096461 3.387666 3.199844 3.956760 3.894762 3.728867 4.550660 3.768001 3.604297 3.844700 3.150883 3.800108 3.804727 0.978056 0.000000 3.478718 2.524527 4.013578 3.536890 5.597419 4.406988 3.464614 3.900023 3.221121 3.803037 3.865137 2.229930 4.699771 4.267348 4.343903 4.614510 4.982790 5.847905 4.830627 4.796392 5.043973 1.722942 2.414472 2.423627 0.984787 1.589153 0.000000 7.064286 6.413549 7.665499 2.278703 7.413057 3.983843 5.259016 5.978241 3.284512 3.651367 5.770052 3.803176 6.562382 6.808884 0.962609 1.578187 3.414688 3.947057 4.393846 5.219218 4.004784 6.054486 7.014448 5.870826 4.916384 4.905840 5.189336 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6029,2.5347,-.8057;-1.876,1.6078,-.6879;-2.0858,2.9048,-1.5506;.5988,-1.8078,-1.3364;1.1552,3.6038,.4696;1.7535,-.4744,1.6154;.2848,.6106,1.9163;.0282,.7914,2.8282;.2051,-.9471,-1.7004;.9462,-.2176,-1.5591;.4928,1.4807,1.5015;-.5789,-.6972,-1.1082;.8022,2.7287,.2737;-.073,2.8515,-.1744;1.3032,-2.8844,-.4429;1.8747,-2.4332,.2091;2.4783,-.9336,1.1412;3.2174,-1.0078,1.7555;2.0293,.6796,-1.1538;1.7286,1.5334,-.7817;2.514,.2326,-.437;-3.806,-1.637,.5423;-4.6956,-1.2878,.6631;-3.8944,-2.5937,.4724;-1.6098,-.1619,-.0342;-1.1186,-.012,.7982;-2.4042,-.7059,.1728;1.7446,-3.6857,-.7423; 0.7166909 0.6340991 0.4535618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-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 -688.661757067863 -688.661757068 1 6.864481942651e+02 -2.839927099389e+03 8.526910600516e+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 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. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D+01 1.16D+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= 1.43D+00 1.93D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 1.23D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.68D-05 4.55D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.02D-08 2.92D-05. 44 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.31D-11 3.85D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.46D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 467 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.521 -0.141 79.982 1.739 -0.364 68.980 89.603 -0.140 91.841 2.356 0.061 83.627 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4134.100S Tue Aug 1 12:18:42 2023 -19.30989 -19.28386 -19.27839 -19.27629 -19.27308 -19.27271 -19.27263 -19.26406 -19.25691 -1.21852 -1.17772 -1.17002 -1.16630 -1.16169 -1.15844 -1.15564 -1.14813 -1.14034 -0.71831 -0.70805 -0.70290 -0.69467 -0.68937 -0.68710 -0.68565 -0.68363 -0.67382 -0.66980 -0.58668 -0.58101 -0.56149 -0.55705 -0.54844 -0.53733 -0.52570 -0.52418 -0.50927 -0.48384 -0.47566 -0.47431 -0.47270 -0.46904 -0.46776 -0.46006 -0.45156 -0.13506 -0.10665 -0.09805 -0.08508 -0.07243 -0.06568 -0.04535 -0.03309 -0.02272 -0.01688 -0.01074 -0.00894 0.00378 0.00695 0.01453 0.01634 0.02259 0.02923 0.03343 0.04935 0.05155 0.05678 0.06009 0.06956 0.07642 0.08138 0.08527 0.08893 0.09783 0.09968 0.11040 0.11172 0.11627 0.12035 0.12418 0.13561 0.13696 0.14070 0.14754 0.15126 0.15958 0.16415 0.17113 0.17500 0.18509 0.20611 0.21176 0.22321 0.24017 0.26306 0.29637 0.31068 0.31684 0.33818 0.35544 0.36683 0.37316 0.38310 0.39285 0.39604 0.41350 0.42114 0.42645 0.43665 0.44268 0.44719 0.45476 0.46670 0.47842 0.49899 0.50758 0.52632 0.53304 0.56348 0.76394 0.77834 0.78180 0.79575 0.80635 0.81220 0.83464 0.84096 0.85383 0.86123 0.87303 0.88159 0.89382 0.89674 0.90855 0.91017 0.91245 0.92477 0.92990 0.93630 0.94312 0.96157 0.97112 0.97766 0.98896 1.00166 1.02980 1.06977 1.09778 1.11333 1.11760 1.12691 1.13800 1.14650 1.15486 1.17495 1.19450 1.20433 1.21209 1.22154 1.24228 1.24334 1.27262 1.28443 1.29512 1.30281 1.31233 1.34033 1.34740 1.36120 1.38481 1.39944 1.40247 1.41589 1.41784 1.43224 1.45255 1.46760 1.47516 1.47679 1.51421 1.51973 1.54454 1.56173 1.58683 1.59005 1.61726 1.64805 1.66015 1.68001 1.70451 1.75243 1.77205 1.84253 1.88157 1.89195 1.89353 1.89773 1.91648 1.94772 2.02632 2.04933 2.06739 2.11151 2.12369 2.13645 2.14482 2.16693 2.20153 2.21046 2.21556 2.23156 2.25436 2.28218 2.33576 2.34401 2.37034 2.40052 2.41198 2.43598 2.47657 2.50652 2.50718 2.53689 2.56451 2.60161 2.63147 2.63804 2.65727 2.69401 2.71032 2.75021 2.93023 2.93871 2.93928 2.95189 2.97743 2.98321 2.98689 2.99263 2.99566 2.99917 3.01079 3.02321 3.03669 3.05412 3.06440 3.07300 3.14322 3.14653 3.15880 3.16799 3.17576 3.18351 3.19141 3.19855 3.21764 3.22416 3.42378 3.54191 3.55193 3.55995 3.56952 3.57419 3.58650 3.60169 3.61441 3.69547 3.72443 3.73126 3.76127 3.76415 3.77341 3.77918 3.78622 3.79426 3.82441 4.79375 4.81484 4.83021 4.84709 4.87360 4.88186 4.91292 4.92815 5.03219 5.18869 5.22085 5.24159 5.24789 5.28157 5.31601 5.33345 5.34453 5.48061 5.49820 5.50523 5.51111 5.52513 5.53668 5.54319 5.57627 5.59110 5.62999 49.71553 49.72750 49.74936 49.75428 49.76157 49.77071 49.79661 49.80793 49.82353 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 -0.661475 0.360041 0.321749 0.431218 0.341363 0.347458 -0.662896 0.322155 -0.563217 0.441462 0.358311 0.458109 -0.737637 0.410146 -0.644328 0.363882 -0.677540 0.332622 -0.591926 0.363891 0.315921 -0.629000 0.309786 0.309274 -0.829563 0.347090 0.531510 0.331596 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 0.020315 0.017570 0.767571 0.013871 0.051150 0.002540 0.087886 -0.009940 0.049037 1.00000 -6.33582678e-01 -4.38780961e-01 1.29429302e+00 7.85205750e+01 -1.41108011e-01 7.99815922e+01 1.73857546e+00 -3.63600451e-01 6.89800075e+01 -4.6635 -2.6298 -0.0011 -0.0008 0.0001 2.8305 29.0024 35.6056 47.8811 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 29.0015 35.6051 47.8810 63.9343 72.7749 83.4005 86.9909 89.7345 100.4554 111.2388 156.0332 161.9077 174.2022 183.7744 193.6244 212.3212 217.6832 236.5909 241.1239 258.8006 268.7533 300.3088 316.4604 321.8788 343.0081 358.2712 383.6853 400.5394 414.5821 426.7284 470.6815 486.8395 531.3682 553.2116 580.5794 612.7437 656.6510 664.5907 700.0162 733.6108 774.4000 807.8105 843.1339 860.8971 911.1871 987.4028 988.8298 1017.9007 1408.9550 1626.2430 1628.6262 1638.8526 1642.5390 1654.2767 1661.1172 1665.9719 1702.8024 1762.9293 1836.4347 2342.5294 2867.7063 3011.0829 3311.1440 3414.3890 3444.1222 3517.0086 3567.1701 3584.4499 3590.3882 3650.9550 3670.4482 3813.7677 3847.5698 3857.2333 3858.2574 3877.4200 3890.9350 3908.8222 4.8362 5.4979 5.9815 5.1849 4.9952 3.8246 3.9454 1.2200 6.0123 6.3506 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-2.9192,.9913,-.2828;-2.124,1.1622,-.8176;-3.4385,1.7995,-.2378;1.8846,1.2119,.6453;-3.034,-1.5277,1.7217;1.0473,-2.1227,.5849;-.44,-1.9212,-.4979;-.6735,-2.6425,-1.094;.9362,1.5631,.7181;.4817,.9902,1.4708;-1.2082,-1.7921,.1068;.4636,1.3449,-.1519;-2.3197,-1.0535,1.2815;-2.7224,-.2929,.7904;3.1473,.2925,.5258;2.9139,-.6096,.8205;1.702,-1.9476,1.2931;2.0191,-2.8029,1.6046;-.0181,.0057,2.4317;-.9152,-.3321,2.2342;.5742,-.7658,2.3808;.3689,1.4687,-3.8932;-.2412,1.6962,-4.6031;1.2468,1.7287,-4.1925;-.3476,.763,-1.3792;-.3169,-.2126,-1.3181;-.0785,1.0214,-2.2906;4.0406,.4955,.8215; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF26 gas 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 45 612.1515523195 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) -0.0254643146 0.000000 0.973451 0.000000 0.961688 1.571744 0.000000 4.897615 4.267512 5.427801 0.000000 3.221268 3.809425 3.882437 5.732067 0.000000 5.116940 4.776466 6.015224 3.438639 4.278219 0.000000 3.830839 3.527772 4.785612 4.065326 3.436566 1.850697 0.000000 4.348046 4.081121 5.301808 4.942197 3.839591 2.459686 0.964435 0.000000 4.024017 3.447331 4.484158 1.014032 5.130541 3.689932 3.938680 4.854098 0.000000 3.826349 3.472192 4.352254 1.642869 4.331562 3.285593 3.633395 4.594476 1.049460 0.000000 3.290371 3.228123 4.241732 4.344994 2.451800 2.329173 0.986095 1.565550 4.028562 3.529461 0.000000 3.403719 2.678090 3.929428 1.634792 4.898480 3.592773 3.406418 4.252053 1.013870 1.661133 3.564026 0.000000 2.643384 3.058388 3.420414 4.818012 0.963753 3.600743 2.729898 3.298129 4.214851 3.472794 1.777891 3.943813 0.000000 1.685153 2.249725 2.438867 4.848726 1.577674 4.195375 3.085529 3.642738 4.103081 3.517849 2.237808 3.704173 0.990838 0.000000 6.159903 5.508869 6.799037 1.566432 6.553750 3.201112 4.337923 5.083029 2.557417 2.912967 4.846795 2.961262 5.680782 5.904763 0.000000 6.148545 5.585929 6.875769 2.099420 6.085382 2.414400 3.834996 4.546184 2.939766 2.982896 4.347297 3.281675 5.272576 5.645237 0.977318 0.000000 5.698768 5.363209 6.542859 3.230342 4.773834 0.980252 2.792233 3.438652 3.638973 3.186121 3.146529 3.802915 4.119937 4.750374 2.774137 1.866080 0.000000 6.507268 6.225260 7.373011 4.129965 5.212764 1.564231 3.353348 3.815542 4.584813 4.094990 3.698685 4.765398 4.689336 5.426269 3.466776 2.495236 0.963906 0.000000 4.093369 4.041032 4.694935 2.875141 3.456996 3.012672 3.531771 4.457916 2.504448 1.463600 3.170703 2.949598 2.782496 3.177396 3.706008 3.401611 2.840907 3.566878 0.000000 3.478867 3.606603 4.125695 3.570327 2.486260 3.126955 3.196124 4.058700 3.052474 2.069352 2.596754 3.225910 1.844145 2.313431 4.451099 4.091068 3.216376 3.887275 0.978673 0.000000 4.731311 4.607251 5.434961 2.939427 3.746146 2.300106 3.263481 4.141611 2.884270 1.979868 3.066110 3.298705 3.108999 3.690538 3.343935 2.816547 1.962603 2.615353 0.973971 1.558098 0.000000 4.906565 3.970815 5.288456 4.791749 7.216976 5.780264 4.865568 5.081726 4.647046 5.386486 5.396248 3.744532 6.353513 5.881812 5.350729 5.745867 6.351811 7.155079 6.503353 6.514289 6.663128 0.000000 5.131659 4.261457 5.411996 5.683266 7.628684 6.569642 5.475263 5.596926 5.451604 6.157438 5.940265 4.520368 6.819812 6.261287 6.305431 6.684858 7.198544 7.992945 7.238499 7.163587 7.449908 0.963355 0.000000 5.760630 4.803399 6.131612 4.906927 7.994173 6.139771 5.460534 5.691742 4.923239 5.762295 6.075087 4.133665 7.101055 6.683640 5.285552 5.777301 6.619230 7.398549 6.960467 7.086811 7.062764 0.963259 1.543945 0.000000 2.804890 1.905330 3.454116 3.046738 4.698904 3.759101 2.826727 3.432958 2.585921 2.976882 3.078526 1.582028 3.777335 3.385575 4.008063 4.166506 4.323117 5.217267 3.899307 3.818085 4.162220 2.707662 3.357977 3.374790 0.000000 3.048501 2.325111 3.867845 3.275783 4.283975 3.021733 1.899257 2.466103 2.978233 3.140494 2.306381 2.096461 3.387666 3.199844 3.956760 3.894762 3.728867 4.550660 3.768001 3.604297 3.844700 3.150883 3.800108 3.804727 0.978056 0.000000 3.478718 2.524527 4.013578 3.536890 5.597419 4.406988 3.464614 3.900023 3.221121 3.803037 3.865137 2.229930 4.699771 4.267348 4.343903 4.614510 4.982790 5.847905 4.830627 4.796392 5.043973 1.722942 2.414472 2.423627 0.984787 1.589153 0.000000 7.064286 6.413549 7.665499 2.278703 7.413057 3.983843 5.259016 5.978241 3.284512 3.651367 5.770052 3.803176 6.562382 6.808884 0.962609 1.578187 3.414688 3.947057 4.393846 5.219218 4.004784 6.054486 7.014448 5.870826 4.916384 4.905840 5.189336 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6029,2.5347,-.8057;-1.876,1.6078,-.6879;-2.0858,2.9048,-1.5506;.5988,-1.8078,-1.3364;1.1552,3.6038,.4696;1.7535,-.4744,1.6154;.2848,.6106,1.9163;.0282,.7914,2.8282;.2051,-.9471,-1.7004;.9462,-.2176,-1.5591;.4928,1.4807,1.5015;-.5789,-.6972,-1.1082;.8022,2.7287,.2737;-.073,2.8515,-.1744;1.3032,-2.8844,-.4429;1.8747,-2.4332,.2091;2.4783,-.9336,1.1412;3.2174,-1.0078,1.7555;2.0293,.6796,-1.1538;1.7286,1.5334,-.7817;2.514,.2326,-.437;-3.806,-1.637,.5423;-4.6956,-1.2878,.6631;-3.8944,-2.5937,.4724;-1.6098,-.1619,-.0342;-1.1186,-.012,.7982;-2.4042,-.7059,.1728;1.7446,-3.6857,-.7423; 0.7166909 0.6340991 0.4535618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-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 -688.661757067887 -688.661757068 1 6.864481854258e+02 -2.839927096531e+03 8.526910660323e+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. PT65.800S Tue Aug 1 12:18:51 2023 -19.30989 -19.28386 -19.27839 -19.27629 -19.27308 -19.27271 -19.27263 -19.26406 -19.25691 -1.21852 -1.17772 -1.17002 -1.16630 -1.16169 -1.15844 -1.15564 -1.14813 -1.14034 -0.71831 -0.70805 -0.70290 -0.69467 -0.68937 -0.68710 -0.68565 -0.68363 -0.67382 -0.66980 -0.58668 -0.58101 -0.56149 -0.55705 -0.54844 -0.53733 -0.52570 -0.52418 -0.50927 -0.48384 -0.47566 -0.47431 -0.47270 -0.46904 -0.46776 -0.46006 -0.45156 -0.13506 -0.10665 -0.09805 -0.08508 -0.07243 -0.06568 -0.04535 -0.03309 -0.02272 -0.01688 -0.01074 -0.00894 0.00378 0.00695 0.01453 0.01634 0.02259 0.02923 0.03343 0.04935 0.05155 0.05678 0.06009 0.06956 0.07642 0.08138 0.08527 0.08893 0.09783 0.09968 0.11040 0.11172 0.11627 0.12035 0.12418 0.13561 0.13696 0.14070 0.14754 0.15126 0.15958 0.16415 0.17113 0.17500 0.18509 0.20611 0.21176 0.22321 0.24017 0.26306 0.29637 0.31068 0.31684 0.33818 0.35544 0.36683 0.37316 0.38310 0.39285 0.39604 0.41350 0.42114 0.42645 0.43665 0.44268 0.44719 0.45476 0.46670 0.47842 0.49899 0.50758 0.52632 0.53304 0.56348 0.76394 0.77834 0.78180 0.79575 0.80635 0.81220 0.83464 0.84096 0.85383 0.86123 0.87303 0.88159 0.89382 0.89674 0.90855 0.91017 0.91245 0.92477 0.92990 0.93630 0.94312 0.96157 0.97112 0.97766 0.98896 1.00166 1.02980 1.06977 1.09778 1.11333 1.11760 1.12691 1.13800 1.14650 1.15486 1.17495 1.19450 1.20433 1.21209 1.22154 1.24228 1.24334 1.27262 1.28443 1.29512 1.30281 1.31233 1.34033 1.34740 1.36120 1.38481 1.39944 1.40247 1.41589 1.41784 1.43224 1.45255 1.46760 1.47516 1.47679 1.51421 1.51973 1.54454 1.56173 1.58683 1.59005 1.61726 1.64805 1.66015 1.68001 1.70451 1.75243 1.77205 1.84253 1.88157 1.89195 1.89353 1.89773 1.91648 1.94772 2.02632 2.04933 2.06739 2.11151 2.12369 2.13645 2.14482 2.16693 2.20153 2.21046 2.21556 2.23156 2.25436 2.28218 2.33576 2.34401 2.37034 2.40052 2.41198 2.43598 2.47657 2.50652 2.50718 2.53689 2.56451 2.60161 2.63147 2.63804 2.65727 2.69401 2.71032 2.75021 2.93023 2.93871 2.93928 2.95189 2.97743 2.98321 2.98689 2.99263 2.99566 2.99917 3.01079 3.02321 3.03669 3.05412 3.06440 3.07300 3.14322 3.14653 3.15880 3.16799 3.17576 3.18351 3.19141 3.19855 3.21764 3.22416 3.42378 3.54191 3.55193 3.55995 3.56952 3.57419 3.58650 3.60169 3.61441 3.69547 3.72443 3.73126 3.76127 3.76415 3.77341 3.77918 3.78622 3.79426 3.82441 4.79375 4.81484 4.83021 4.84709 4.87360 4.88186 4.91293 4.92815 5.03219 5.18869 5.22085 5.24159 5.24789 5.28157 5.31601 5.33345 5.34453 5.48061 5.49820 5.50523 5.51111 5.52513 5.53668 5.54319 5.57627 5.59110 5.62999 49.71553 49.72750 49.74936 49.75428 49.76157 49.77071 49.79661 49.80793 49.82353 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 -0.661475 0.360041 0.321749 0.431218 0.341363 0.347458 -0.662895 0.322155 -0.563217 0.441461 0.358311 0.458109 -0.737637 0.410146 -0.644328 0.363882 -0.677540 0.332622 -0.591926 0.363891 0.315921 -0.629000 0.309786 0.309274 -0.829563 0.347090 0.531510 0.331596 1.00000 -1.6104 -1.1153 3.2898 3.8288 -15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190 13.2258 5.2029 -18.4287 1.9025 7.0723 0.8190 -103.4524 -5.1166 38.4056 7.8165 -65.5677 32.2293 2.6184 11.6770 -14.2902 21.1529 -543.6234 -653.2753 -386.6434 152.7580 20.6113 19.6144 28.2864 49.8653 6.3367 -179.1814 -261.1054 -226.4120 -58.6859 15.6073 -46.3236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF26 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6617571 RMSD=4.312e-09 Dipole=0.2429199,-0.7890407,-1.2599814 Quadrupole=3.6541459,-4.1619815,0.5078356,-0.9978887,0.337196,-12.7722806 PG=C01 [X(H19O9)] 0 -2.9191842339 0.9913169978 -0.2827819032 0 -2.1239862307 1.1621655793 -0.8176449719 0 -3.4385124866 1.7994738151 -0.2377843532 0 1.8846393554 1.2118516456 0.6452656915 0 -3.0339717438 -1.5277019691 1.7216967208 0 1.0472941734 -2.1227315078 0.5848755147 0 -0.4400177694 -1.9212061158 -0.4978853137 0 -0.6735491276 -2.6424912576 -1.0939936777 0 0.9361875738 1.5631191397 0.718148311 0 0.4816673984 0.9901889162 1.4708289595 0 -1.2081758344 -1.7920655613 0.1067959196 0 0.4635881956 1.344902558 -0.1518887321 0 -2.3197272178 -1.0534917987 1.2814705296 0 -2.7224006318 -0.2928912333 0.790450352 0 3.1473057878 0.2925499116 0.5258174154 0 2.9138676144 -0.6095578764 0.8205340123 0 1.7020054756 -1.9475906745 1.2930931676 0 2.0190555823 -2.8028947672 1.6046187766 0 -0.0181307916 0.0057494901 2.4316643401 0 -0.9151636763 -0.3320789016 2.2341687536 0 0.5741664791 -0.7657512421 2.3807714224 0 0.3689083099 1.4686883669 -3.8931763336 0 -0.2412026816 1.6962428369 -4.6031310465 0 1.2467781781 1.7287304814 -4.1924918277 0 -0.3475719419 0.7630346039 -1.3791867413 0 -0.3168880948 -0.2126304713 -1.3181200166 0 -0.0785380569 1.0214261802 -2.2905919561 0 4.0406169823 0.4954801621 0.8215047797 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 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:-2.9192,.9913,-.2828;-2.124,1.1622,-.8176;-3.4385,1.7995,-.2378;1.8846,1.2119,.6453;-3.034,-1.5277,1.7217;1.0473,-2.1227,.5849;-.44,-1.9212,-.4979;-.6735,-2.6425,-1.094;.9362,1.5631,.7181;.4817,.9902,1.4708;-1.2082,-1.7921,.1068;.4636,1.3449,-.1519;-2.3197,-1.0535,1.2815;-2.7224,-.2929,.7904;3.1473,.2925,.5258;2.9139,-.6096,.8205;1.702,-1.9476,1.2931;2.0191,-2.8029,1.6046;-.0181,.0057,2.4317;-.9152,-.3321,2.2342;.5742,-.7658,2.3808;.3689,1.4687,-3.8932;-.2412,1.6962,-4.6031;1.2468,1.7287,-4.1925;-.3476,.763,-1.3792;-.3169,-.2126,-1.3181;-.0785,1.0214,-2.2906;4.0406,.4955,.8215; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF26 gas 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 45 612.1515523195 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) -0.0254643146 0.000000 0.973451 0.000000 0.961688 1.571744 0.000000 4.897615 4.267512 5.427801 0.000000 3.221268 3.809425 3.882437 5.732067 0.000000 5.116940 4.776466 6.015224 3.438639 4.278219 0.000000 3.830839 3.527772 4.785612 4.065326 3.436566 1.850697 0.000000 4.348046 4.081121 5.301808 4.942197 3.839591 2.459686 0.964435 0.000000 4.024017 3.447331 4.484158 1.014032 5.130541 3.689932 3.938680 4.854098 0.000000 3.826349 3.472192 4.352254 1.642869 4.331562 3.285593 3.633395 4.594476 1.049460 0.000000 3.290371 3.228123 4.241732 4.344994 2.451800 2.329173 0.986095 1.565550 4.028562 3.529461 0.000000 3.403719 2.678090 3.929428 1.634792 4.898480 3.592773 3.406418 4.252053 1.013870 1.661133 3.564026 0.000000 2.643384 3.058388 3.420414 4.818012 0.963753 3.600743 2.729898 3.298129 4.214851 3.472794 1.777891 3.943813 0.000000 1.685153 2.249725 2.438867 4.848726 1.577674 4.195375 3.085529 3.642738 4.103081 3.517849 2.237808 3.704173 0.990838 0.000000 6.159903 5.508869 6.799037 1.566432 6.553750 3.201112 4.337923 5.083029 2.557417 2.912967 4.846795 2.961262 5.680782 5.904763 0.000000 6.148545 5.585929 6.875769 2.099420 6.085382 2.414400 3.834996 4.546184 2.939766 2.982896 4.347297 3.281675 5.272576 5.645237 0.977318 0.000000 5.698768 5.363209 6.542859 3.230342 4.773834 0.980252 2.792233 3.438652 3.638973 3.186121 3.146529 3.802915 4.119937 4.750374 2.774137 1.866080 0.000000 6.507268 6.225260 7.373011 4.129965 5.212764 1.564231 3.353348 3.815542 4.584813 4.094990 3.698685 4.765398 4.689336 5.426269 3.466776 2.495236 0.963906 0.000000 4.093369 4.041032 4.694935 2.875141 3.456996 3.012672 3.531771 4.457916 2.504448 1.463600 3.170703 2.949598 2.782496 3.177396 3.706008 3.401611 2.840907 3.566878 0.000000 3.478867 3.606603 4.125695 3.570327 2.486260 3.126955 3.196124 4.058700 3.052474 2.069352 2.596754 3.225910 1.844145 2.313431 4.451099 4.091068 3.216376 3.887275 0.978673 0.000000 4.731311 4.607251 5.434961 2.939427 3.746146 2.300106 3.263481 4.141611 2.884270 1.979868 3.066110 3.298705 3.108999 3.690538 3.343935 2.816547 1.962603 2.615353 0.973971 1.558098 0.000000 4.906565 3.970815 5.288456 4.791749 7.216976 5.780264 4.865568 5.081726 4.647046 5.386486 5.396248 3.744532 6.353513 5.881812 5.350729 5.745867 6.351811 7.155079 6.503353 6.514289 6.663128 0.000000 5.131659 4.261457 5.411996 5.683266 7.628684 6.569642 5.475263 5.596926 5.451604 6.157438 5.940265 4.520368 6.819812 6.261287 6.305431 6.684858 7.198544 7.992945 7.238499 7.163587 7.449908 0.963355 0.000000 5.760630 4.803399 6.131612 4.906927 7.994173 6.139771 5.460534 5.691742 4.923239 5.762295 6.075087 4.133665 7.101055 6.683640 5.285552 5.777301 6.619230 7.398549 6.960467 7.086811 7.062764 0.963259 1.543945 0.000000 2.804890 1.905330 3.454116 3.046738 4.698904 3.759101 2.826727 3.432958 2.585921 2.976882 3.078526 1.582028 3.777335 3.385575 4.008063 4.166506 4.323117 5.217267 3.899307 3.818085 4.162220 2.707662 3.357977 3.374790 0.000000 3.048501 2.325111 3.867845 3.275783 4.283975 3.021733 1.899257 2.466103 2.978233 3.140494 2.306381 2.096461 3.387666 3.199844 3.956760 3.894762 3.728867 4.550660 3.768001 3.604297 3.844700 3.150883 3.800108 3.804727 0.978056 0.000000 3.478718 2.524527 4.013578 3.536890 5.597419 4.406988 3.464614 3.900023 3.221121 3.803037 3.865137 2.229930 4.699771 4.267348 4.343903 4.614510 4.982790 5.847905 4.830627 4.796392 5.043973 1.722942 2.414472 2.423627 0.984787 1.589153 0.000000 7.064286 6.413549 7.665499 2.278703 7.413057 3.983843 5.259016 5.978241 3.284512 3.651367 5.770052 3.803176 6.562382 6.808884 0.962609 1.578187 3.414688 3.947057 4.393846 5.219218 4.004784 6.054486 7.014448 5.870826 4.916384 4.905840 5.189336 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6029,2.5347,-.8057;-1.876,1.6078,-.6879;-2.0858,2.9048,-1.5506;.5988,-1.8078,-1.3364;1.1552,3.6038,.4696;1.7535,-.4744,1.6154;.2848,.6106,1.9163;.0282,.7914,2.8282;.2051,-.9471,-1.7004;.9462,-.2176,-1.5591;.4928,1.4807,1.5015;-.5789,-.6972,-1.1082;.8022,2.7287,.2737;-.073,2.8515,-.1744;1.3032,-2.8844,-.4429;1.8747,-2.4332,.2091;2.4783,-.9336,1.1412;3.2174,-1.0078,1.7555;2.0293,.6796,-1.1538;1.7286,1.5334,-.7817;2.514,.2326,-.437;-3.806,-1.637,.5423;-4.6956,-1.2878,.6631;-3.8944,-2.5937,.4724;-1.6098,-.1619,-.0342;-1.1186,-.012,.7982;-2.4042,-.7059,.1728;1.7446,-3.6857,-.7423; 0.7166909 0.6340991 0.4535618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.23D-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 -688.661757067887 -688.661757068 1 6.864481854258e+02 -2.839927096531e+03 8.526910660323e+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. PT1432.500S Tue Aug 1 12:22:15 2023 -19.30989 -19.28386 -19.27839 -19.27629 -19.27308 -19.27271 -19.27263 -19.26406 -19.25691 -1.21852 -1.17772 -1.17002 -1.16630 -1.16169 -1.15844 -1.15564 -1.14813 -1.14034 -0.71831 -0.70805 -0.70290 -0.69467 -0.68937 -0.68710 -0.68565 -0.68363 -0.67382 -0.66980 -0.58668 -0.58101 -0.56149 -0.55705 -0.54844 -0.53733 -0.52570 -0.52418 -0.50927 -0.48384 -0.47566 -0.47431 -0.47270 -0.46904 -0.46776 -0.46006 -0.45156 -0.13506 -0.10665 -0.09805 -0.08508 -0.07243 -0.06568 -0.04535 -0.03309 -0.02272 -0.01688 -0.01074 -0.00894 0.00378 0.00695 0.01453 0.01634 0.02259 0.02923 0.03343 0.04935 0.05155 0.05678 0.06009 0.06956 0.07642 0.08138 0.08527 0.08893 0.09783 0.09968 0.11040 0.11172 0.11627 0.12035 0.12418 0.13561 0.13696 0.14070 0.14754 0.15126 0.15958 0.16415 0.17113 0.17500 0.18509 0.20611 0.21176 0.22321 0.24017 0.26306 0.29637 0.31068 0.31684 0.33818 0.35544 0.36683 0.37316 0.38310 0.39285 0.39604 0.41350 0.42114 0.42645 0.43665 0.44268 0.44719 0.45476 0.46670 0.47842 0.49899 0.50758 0.52632 0.53304 0.56348 0.76394 0.77834 0.78180 0.79575 0.80635 0.81220 0.83464 0.84096 0.85383 0.86123 0.87303 0.88159 0.89382 0.89674 0.90855 0.91017 0.91245 0.92477 0.92990 0.93630 0.94312 0.96157 0.97112 0.97766 0.98896 1.00166 1.02980 1.06977 1.09778 1.11333 1.11760 1.12691 1.13800 1.14650 1.15486 1.17495 1.19450 1.20433 1.21209 1.22154 1.24228 1.24334 1.27262 1.28443 1.29512 1.30281 1.31233 1.34033 1.34740 1.36120 1.38481 1.39944 1.40247 1.41589 1.41784 1.43224 1.45255 1.46760 1.47516 1.47679 1.51421 1.51973 1.54454 1.56173 1.58683 1.59005 1.61726 1.64805 1.66015 1.68001 1.70451 1.75243 1.77205 1.84253 1.88157 1.89195 1.89353 1.89773 1.91648 1.94772 2.02632 2.04933 2.06739 2.11151 2.12369 2.13645 2.14482 2.16693 2.20153 2.21046 2.21556 2.23156 2.25436 2.28218 2.33576 2.34401 2.37034 2.40052 2.41198 2.43598 2.47657 2.50652 2.50718 2.53689 2.56451 2.60161 2.63147 2.63804 2.65727 2.69401 2.71032 2.75021 2.93023 2.93871 2.93928 2.95189 2.97743 2.98321 2.98689 2.99263 2.99566 2.99917 3.01079 3.02321 3.03669 3.05412 3.06440 3.07300 3.14322 3.14653 3.15880 3.16799 3.17576 3.18351 3.19141 3.19855 3.21764 3.22416 3.42378 3.54191 3.55193 3.55995 3.56952 3.57419 3.58650 3.60169 3.61441 3.69547 3.72443 3.73126 3.76127 3.76415 3.77341 3.77918 3.78622 3.79426 3.82441 4.79375 4.81484 4.83021 4.84709 4.87360 4.88186 4.91293 4.92815 5.03219 5.18869 5.22085 5.24159 5.24789 5.28157 5.31601 5.33345 5.34453 5.48061 5.49820 5.50523 5.51111 5.52513 5.53668 5.54319 5.57627 5.59110 5.62999 49.71553 49.72750 49.74936 49.75428 49.76157 49.77071 49.79661 49.80793 49.82353 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 -0.661475 0.360041 0.321749 0.431218 0.341363 0.347458 -0.662895 0.322155 -0.563217 0.441461 0.358311 0.458109 -0.737637 0.410146 -0.644328 0.363882 -0.677540 0.332622 -0.591926 0.363891 0.315921 -0.629000 0.309786 0.309274 -0.829563 0.347090 0.531510 0.331596 1.00000 -1.6104 -1.1153 3.2898 3.8288 -15.3658 -23.3887 -47.0203 1.9025 7.0723 0.8190 13.2258 5.2029 -18.4287 1.9025 7.0723 0.8190 -103.4524 -5.1166 38.4056 7.8165 -65.5677 32.2293 2.6184 11.6770 -14.2902 21.1529 -543.6234 -653.2753 -386.6434 152.7580 20.6113 19.6144 28.2864 49.8653 6.3367 -179.1814 -261.1054 -226.4120 -58.6859 15.6073 -46.3236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF26 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6617571 RMSD=4.312e-09 Dipole=0.2429199,-0.7890407,-1.2599814 Quadrupole=3.6541459,-4.1619815,0.5078356,-0.9978887,0.337196,-12.7722806 PG=C01 [X(H19O9)] 0 -2.9191842339 0.9913169978 -0.2827819032 0 -2.1239862307 1.1621655793 -0.8176449719 0 -3.4385124866 1.7994738151 -0.2377843532 0 1.8846393554 1.2118516456 0.6452656915 0 -3.0339717438 -1.5277019691 1.7216967208 0 1.0472941734 -2.1227315078 0.5848755147 0 -0.4400177694 -1.9212061158 -0.4978853137 0 -0.6735491276 -2.6424912576 -1.0939936777 0 0.9361875738 1.5631191397 0.718148311 0 0.4816673984 0.9901889162 1.4708289595 0 -1.2081758344 -1.7920655613 0.1067959196 0 0.4635881956 1.344902558 -0.1518887321 0 -2.3197272178 -1.0534917987 1.2814705296 0 -2.7224006318 -0.2928912333 0.790450352 0 3.1473057878 0.2925499116 0.5258174154 0 2.9138676144 -0.6095578764 0.8205340123 0 1.7020054756 -1.9475906745 1.2930931676 0 2.0190555823 -2.8028947672 1.6046187766 0 -0.0181307916 0.0057494901 2.4316643401 0 -0.9151636763 -0.3320789016 2.2341687536 0 0.5741664791 -0.7657512421 2.3807714224 0 0.3689083099 1.4686883669 -3.8931763336 0 -0.2412026816 1.6962428369 -4.6031310465 0 1.2467781781 1.7287304814 -4.1924918277 0 -0.3475719419 0.7630346039 -1.3791867413 0 -0.3168880948 -0.2126304713 -1.3181200166 0 -0.0785380569 1.0214261802 -2.2905919561 0 4.0406169823 0.4954801621 0.8215047797 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 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:-2.9192,.9913,-.2828;-2.124,1.1622,-.8176;-3.4385,1.7995,-.2378;1.8846,1.2119,.6453;-3.034,-1.5277,1.7217;1.0473,-2.1227,.5849;-.44,-1.9212,-.4979;-.6735,-2.6425,-1.094;.9362,1.5631,.7181;.4817,.9902,1.4708;-1.2082,-1.7921,.1068;.4636,1.3449,-.1519;-2.3197,-1.0535,1.2815;-2.7224,-.2929,.7904;3.1473,.2925,.5258;2.9139,-.6096,.8205;1.702,-1.9476,1.2931;2.0191,-2.8029,1.6046;-.0181,.0057,2.4317;-.9152,-.3321,2.2342;.5742,-.7658,2.3808;.3689,1.4687,-3.8932;-.2412,1.6962,-4.6031;1.2468,1.7287,-4.1925;-.3476,.763,-1.3792;-.3169,-.2126,-1.3181;-.0785,1.0214,-2.2906;4.0406,.4955,.8215; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF26 gas 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 45 612.1515523195 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) -0.0254643146 0.000000 0.973451 0.000000 0.961688 1.571744 0.000000 4.897615 4.267512 5.427801 0.000000 3.221268 3.809425 3.882437 5.732067 0.000000 5.116940 4.776466 6.015224 3.438639 4.278219 0.000000 3.830839 3.527772 4.785612 4.065326 3.436566 1.850697 0.000000 4.348046 4.081121 5.301808 4.942197 3.839591 2.459686 0.964435 0.000000 4.024017 3.447331 4.484158 1.014032 5.130541 3.689932 3.938680 4.854098 0.000000 3.826349 3.472192 4.352254 1.642869 4.331562 3.285593 3.633395 4.594476 1.049460 0.000000 3.290371 3.228123 4.241732 4.344994 2.451800 2.329173 0.986095 1.565550 4.028562 3.529461 0.000000 3.403719 2.678090 3.929428 1.634792 4.898480 3.592773 3.406418 4.252053 1.013870 1.661133 3.564026 0.000000 2.643384 3.058388 3.420414 4.818012 0.963753 3.600743 2.729898 3.298129 4.214851 3.472794 1.777891 3.943813 0.000000 1.685153 2.249725 2.438867 4.848726 1.577674 4.195375 3.085529 3.642738 4.103081 3.517849 2.237808 3.704173 0.990838 0.000000 6.159903 5.508869 6.799037 1.566432 6.553750 3.201112 4.337923 5.083029 2.557417 2.912967 4.846795 2.961262 5.680782 5.904763 0.000000 6.148545 5.585929 6.875769 2.099420 6.085382 2.414400 3.834996 4.546184 2.939766 2.982896 4.347297 3.281675 5.272576 5.645237 0.977318 0.000000 5.698768 5.363209 6.542859 3.230342 4.773834 0.980252 2.792233 3.438652 3.638973 3.186121 3.146529 3.802915 4.119937 4.750374 2.774137 1.866080 0.000000 6.507268 6.225260 7.373011 4.129965 5.212764 1.564231 3.353348 3.815542 4.584813 4.094990 3.698685 4.765398 4.689336 5.426269 3.466776 2.495236 0.963906 0.000000 4.093369 4.041032 4.694935 2.875141 3.456996 3.012672 3.531771 4.457916 2.504448 1.463600 3.170703 2.949598 2.782496 3.177396 3.706008 3.401611 2.840907 3.566878 0.000000 3.478867 3.606603 4.125695 3.570327 2.486260 3.126955 3.196124 4.058700 3.052474 2.069352 2.596754 3.225910 1.844145 2.313431 4.451099 4.091068 3.216376 3.887275 0.978673 0.000000 4.731311 4.607251 5.434961 2.939427 3.746146 2.300106 3.263481 4.141611 2.884270 1.979868 3.066110 3.298705 3.108999 3.690538 3.343935 2.816547 1.962603 2.615353 0.973971 1.558098 0.000000 4.906565 3.970815 5.288456 4.791749 7.216976 5.780264 4.865568 5.081726 4.647046 5.386486 5.396248 3.744532 6.353513 5.881812 5.350729 5.745867 6.351811 7.155079 6.503353 6.514289 6.663128 0.000000 5.131659 4.261457 5.411996 5.683266 7.628684 6.569642 5.475263 5.596926 5.451604 6.157438 5.940265 4.520368 6.819812 6.261287 6.305431 6.684858 7.198544 7.992945 7.238499 7.163587 7.449908 0.963355 0.000000 5.760630 4.803399 6.131612 4.906927 7.994173 6.139771 5.460534 5.691742 4.923239 5.762295 6.075087 4.133665 7.101055 6.683640 5.285552 5.777301 6.619230 7.398549 6.960467 7.086811 7.062764 0.963259 1.543945 0.000000 2.804890 1.905330 3.454116 3.046738 4.698904 3.759101 2.826727 3.432958 2.585921 2.976882 3.078526 1.582028 3.777335 3.385575 4.008063 4.166506 4.323117 5.217267 3.899307 3.818085 4.162220 2.707662 3.357977 3.374790 0.000000 3.048501 2.325111 3.867845 3.275783 4.283975 3.021733 1.899257 2.466103 2.978233 3.140494 2.306381 2.096461 3.387666 3.199844 3.956760 3.894762 3.728867 4.550660 3.768001 3.604297 3.844700 3.150883 3.800108 3.804727 0.978056 0.000000 3.478718 2.524527 4.013578 3.536890 5.597419 4.406988 3.464614 3.900023 3.221121 3.803037 3.865137 2.229930 4.699771 4.267348 4.343903 4.614510 4.982790 5.847905 4.830627 4.796392 5.043973 1.722942 2.414472 2.423627 0.984787 1.589153 0.000000 7.064286 6.413549 7.665499 2.278703 7.413057 3.983843 5.259016 5.978241 3.284512 3.651367 5.770052 3.803176 6.562382 6.808884 0.962609 1.578187 3.414688 3.947057 4.393846 5.219218 4.004784 6.054486 7.014448 5.870826 4.916384 4.905840 5.189336 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6029,2.5347,-.8057;-1.876,1.6078,-.6879;-2.0858,2.9048,-1.5506;.5988,-1.8078,-1.3364;1.1552,3.6038,.4696;1.7535,-.4744,1.6154;.2848,.6106,1.9163;.0282,.7914,2.8282;.2051,-.9471,-1.7004;.9462,-.2176,-1.5591;.4928,1.4807,1.5015;-.5789,-.6972,-1.1082;.8022,2.7287,.2737;-.073,2.8515,-.1744;1.3032,-2.8844,-.4429;1.8747,-2.4332,.2091;2.4783,-.9336,1.1412;3.2174,-1.0078,1.7555;2.0293,.6796,-1.1538;1.7286,1.5334,-.7817;2.514,.2326,-.437;-3.806,-1.637,.5423;-4.6956,-1.2878,.6631;-3.8944,-2.5937,.4724;-1.6098,-.1619,-.0342;-1.1186,-.012,.7982;-2.4042,-.7059,.1728;1.7446,-3.6857,-.7423; 0.7166909 0.6340991 0.4535618 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.23D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.669566724054 -688.688304803407 -0.018738079353 -688.688396513333 -0.000091709927 -688.688443388335 -0.000046875001 -688.688454379873 -0.000010991538 -688.688454574168 -0.000000194295 -688.688454634870 -0.000000060702 -688.688454637114 -0.000000002244 -688.688454637170 -0.000000000056 -688.688454637 9 6.863796178734e+02 -2.839963481497e+03 8.527693209819e+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. PT1301.400S Tue Aug 1 12:24:58 2023 -19.31015 -19.28253 -19.27717 -19.27575 -19.27283 -19.27264 -19.27184 -19.26455 -19.25687 -1.21761 -1.17584 -1.16871 -1.16475 -1.16025 -1.15725 -1.15430 -1.14703 -1.13914 -0.71741 -0.70728 -0.70111 -0.69304 -0.68805 -0.68589 -0.68406 -0.68193 -0.67284 -0.66865 -0.58681 -0.58056 -0.56147 -0.55664 -0.54812 -0.53767 -0.52557 -0.52473 -0.50947 -0.48316 -0.47550 -0.47412 -0.47237 -0.46977 -0.46837 -0.46119 -0.45233 -0.13558 -0.10711 -0.09899 -0.08607 -0.07295 -0.06654 -0.04660 -0.03403 -0.02390 -0.01759 -0.01117 -0.00884 0.00277 0.00670 0.01342 0.01538 0.02112 0.02755 0.03223 0.04678 0.04992 0.05448 0.05807 0.06707 0.07250 0.07904 0.08256 0.08627 0.09508 0.09654 0.10596 0.10835 0.11376 0.11725 0.12164 0.13154 0.13208 0.13667 0.14466 0.14688 0.15376 0.15965 0.16701 0.16953 0.17779 0.19523 0.20115 0.21754 0.23076 0.25059 0.27298 0.29498 0.30488 0.31437 0.33102 0.34430 0.35034 0.35866 0.36417 0.36852 0.37823 0.38353 0.39513 0.39628 0.39949 0.40830 0.41264 0.42156 0.42579 0.43514 0.44096 0.46195 0.47891 0.48437 0.49037 0.50112 0.50942 0.51992 0.53981 0.54756 0.55128 0.55351 0.56792 0.58769 0.59510 0.60139 0.60758 0.61553 0.61949 0.63834 0.64155 0.65202 0.67340 0.67942 0.68967 0.70163 0.70727 0.72018 0.72769 0.72904 0.73680 0.74214 0.75930 0.76172 0.76592 0.77931 0.78886 0.79043 0.79737 0.80125 0.81610 0.82355 0.82542 0.83586 0.84296 0.84693 0.84853 0.86338 0.87030 0.87598 0.89015 0.90119 0.90635 0.91087 0.92342 0.92896 0.94232 0.94872 0.95141 0.96363 0.97049 0.98162 0.98939 0.99835 1.00364 1.00914 1.02471 1.03173 1.03406 1.04395 1.05139 1.05694 1.07765 1.08052 1.08893 1.09646 1.10552 1.11304 1.12634 1.13975 1.15010 1.15631 1.16059 1.17425 1.18103 1.19311 1.20075 1.21850 1.22175 1.22958 1.23436 1.24696 1.27211 1.27349 1.28811 1.29968 1.32016 1.33357 1.34023 1.35414 1.36555 1.38190 1.38970 1.39904 1.40259 1.41463 1.41992 1.42285 1.44343 1.45295 1.46995 1.48300 1.49709 1.52412 1.53047 1.55915 1.58166 1.59130 1.59966 1.61702 1.63307 1.65905 1.67333 1.70499 1.72611 1.74696 1.78219 1.79482 1.85585 1.86282 1.90684 1.95225 1.97208 1.99774 2.02384 2.04332 2.06940 2.08873 2.09727 2.11988 2.15338 2.18214 2.55738 2.56301 2.57683 2.58765 2.59238 2.60545 2.62022 2.63060 2.65979 2.66698 2.68459 2.71584 2.74470 2.75553 2.81837 2.85249 2.86702 2.89484 2.91286 2.91949 2.96707 2.99313 3.00622 3.01857 3.04347 3.05738 3.08063 3.09015 3.10073 3.12003 3.13413 3.14270 3.14579 3.16960 3.18150 3.18718 3.19608 3.20331 3.20837 3.22347 3.23129 3.24756 3.26398 3.26998 3.27683 3.29267 3.30435 3.30732 3.31516 3.32024 3.32688 3.34292 3.35033 3.35708 3.37007 3.37574 3.38245 3.39290 3.40095 3.41678 3.42517 3.44181 3.44524 3.48072 3.56388 3.62755 3.65264 3.68815 3.70575 3.72369 3.74966 3.75617 3.77387 3.82366 3.84896 3.86360 3.86903 3.87671 3.88705 3.92926 3.93561 3.95369 3.96383 3.97750 3.99220 4.02144 4.02613 4.04105 4.05357 4.07383 4.09223 4.09554 4.15186 4.17646 4.20831 4.22733 4.24571 4.26223 4.26475 4.28019 4.29421 4.32166 4.43988 4.47464 4.49308 4.49851 4.50521 4.51884 4.53180 4.57364 4.60560 4.64734 4.65563 4.67759 4.69486 4.70167 4.71612 4.73967 4.74709 4.76693 4.77889 4.86237 4.91959 4.93348 4.94658 4.98007 4.99659 4.99768 5.00630 5.02382 5.03477 5.03907 5.06076 5.06704 5.08571 5.09240 5.09981 5.10696 5.11477 5.12144 5.12495 5.13236 5.13558 5.15829 5.16247 5.17949 5.18227 5.19526 5.21745 5.23597 5.24268 5.25262 5.26320 5.27650 5.29235 5.29706 5.31592 5.31905 5.32568 5.33350 5.33689 5.37047 5.38190 5.39373 5.40685 5.41473 5.42487 5.43304 5.43949 5.44422 5.44555 5.46058 5.47703 5.47968 5.50275 5.50634 5.52430 5.53767 5.55532 5.57815 5.60226 5.62321 5.63339 5.63585 5.64772 5.65238 5.66466 5.67982 5.69966 5.71672 5.75106 5.78051 6.56984 6.64395 6.79365 6.81241 6.82063 6.84165 6.84649 6.85656 6.86320 6.87158 6.87638 6.88250 6.88857 6.90136 6.90546 6.93374 6.94393 6.98190 7.02519 14.19089 14.20612 14.21419 14.21560 14.22089 14.22869 14.24168 14.24834 14.25117 14.26269 14.26551 14.26969 14.29083 14.29250 14.30523 14.30993 14.31358 14.31795 14.32970 14.33039 14.34380 14.34813 14.35496 14.35918 14.36417 14.36788 14.39263 14.52851 14.53493 14.53679 14.54233 14.54917 14.55500 14.56911 14.57689 14.71170 14.76658 14.89275 14.90212 14.90458 14.91480 14.92189 14.93281 14.95061 14.95537 49.83498 49.84530 49.85774 49.88225 49.88755 49.89965 49.91338 49.93737 49.95311 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 -0.610089 0.358896 0.259618 0.478284 0.285740 0.371885 -0.662372 0.284121 -0.697434 0.538250 0.390918 0.527642 -0.691627 0.426595 -0.617532 0.370032 -0.634488 0.286230 -0.596402 0.348955 0.290140 -0.506404 0.251285 0.249661 -0.829367 0.356880 0.504734 0.265851 1.00000 -1.5430 -1.1189 3.0674 3.6113 -15.8904 -23.3429 -46.6303 1.8278 6.6345 0.8592 12.7308 5.2783 -18.0091 1.8278 6.6345 0.8592 -99.3951 -4.8105 36.3787 7.5337 -63.1484 31.1768 2.9319 11.1749 -14.4252 20.5063 -560.1039 -651.6524 -383.2567 145.5147 19.0587 17.9819 28.9831 47.0438 6.6704 -184.3394 -260.5073 -226.4958 -57.6750 15.3130 -45.0234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF26 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6884546 RMSD=8.103e-09 Dipole=0.2508315,-0.7233543,-1.1968871 Quadrupole=3.6956989,-4.2418321,0.5461332,-0.8450569,0.3177725,-12.3258239 PG=C01 [X(H19O9)] 0 -2.9191842339 0.9913169978 -0.2827819032 0 -2.1239862307 1.1621655793 -0.8176449719 0 -3.4385124866 1.7994738151 -0.2377843532 0 1.8846393554 1.2118516456 0.6452656915 0 -3.0339717438 -1.5277019691 1.7216967208 0 1.0472941734 -2.1227315078 0.5848755147 0 -0.4400177694 -1.9212061158 -0.4978853137 0 -0.6735491276 -2.6424912576 -1.0939936777 0 0.9361875738 1.5631191397 0.718148311 0 0.4816673984 0.9901889162 1.4708289595 0 -1.2081758344 -1.7920655613 0.1067959196 0 0.4635881956 1.344902558 -0.1518887321 0 -2.3197272178 -1.0534917987 1.2814705296 0 -2.7224006318 -0.2928912333 0.790450352 0 3.1473057878 0.2925499116 0.5258174154 0 2.9138676144 -0.6095578764 0.8205340123 0 1.7020054756 -1.9475906745 1.2930931676 0 2.0190555823 -2.8028947672 1.6046187766 0 -0.0181307916 0.0057494901 2.4316643401 0 -0.9151636763 -0.3320789016 2.2341687536 0 0.5741664791 -0.7657512421 2.3807714224 0 0.3689083099 1.4686883669 -3.8931763336 0 -0.2412026816 1.6962428369 -4.6031310465 0 1.2467781781 1.7287304814 -4.1924918277 0 -0.3475719419 0.7630346039 -1.3791867413 0 -0.3168880948 -0.2126304713 -1.3181200166 0 -0.0785380569 1.0214261802 -2.2905919561 0 4.0406169823 0.4954801621 0.8215047797