Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization basicity/ CONF61 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:.7877,-1.4415,-.3567;1.0663,-2.3163,-.7053;.3644,-1.5921,.5262;1.5247,1.5813,.6209;1.1159,-4.6759,-1.0819;-3.6668,.2465,.224;-.3729,-1.5142,2.029;.1104,-1.8209,2.799;.7645,2.2932,.6415;.012,1.951,1.2241;-.651,-.6054,2.2224;.4151,2.4083,-.3232;1.4704,-3.8454,-1.4061;2.3382,-4.0468,-1.7626;2.4455,.462,.5252;1.9874,-.3106,.1156;-2.8722,.7645,.0798;-2.3715,.3334,-.6389;-1.183,1.2436,1.9759;-1.5524,1.7453,2.7087;-1.9185,1.0875,1.3124;-1.0585,-.1712,-1.7808;-.3716,-.7116,-1.3066;-1.2771,-.6387,-2.5914;-.0468,2.3508,-1.7272;-.6396,3.0349,-2.0481;-.4518,1.4789,-1.9227;3.2732,.61,.061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228780/Gau-15159.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228780/" 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/ CONF61 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 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 12 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 16 23 13 7 9 15 13 17 8 11 10 12 19 25 14 16 28 18 21 22 20 21 23 24 27 26 27 0.982 0.9906 1.715 1.6671 1.7299 1.6757 1.0417 1.4526 0.9594 0.9595 0.9594 0.9699 1.0112 1.0325 1.5792 1.4792 0.9596 0.9872 0.9605 0.9762 1.5916 1.8117 0.9619 1.0027 0.9943 0.9609 1.7639 0.9604 0.981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 16 3 3 8 4 4 10 2 2 5 4 4 16 1 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 27 3 16 23 16 23 23 8 11 11 10 12 12 5 14 14 16 28 28 15 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 25 107.5938 119.1213 112.6454 98.844 106.097 110.7698 118.889 110.4009 106.4975 108.8534 107.7383 108.9167 122.8171 123.1823 106.1411 109.6481 117.348 108.6657 162.7367 107.2788 119.3055 110.6348 163.4728 114.8118 108.0475 107.6771 110.5724 120.1594 92.2571 107.1624 108.0051 117.7405 118.8309 110.6484 108.1593 163.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 9 9 9 17 1 1 1 9 9 9 17 1 2 3 4 10 12 21 23 2 3 4 10 12 21 23 13 7 15 19 25 19 22 13 7 15 19 25 19 22 24 4 7 1 1 1 9 24 4 7 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.9458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.3837 174.1501 172.1982 171.2488 170.5159 172.2888 180.4789 175.7121 174.5617 183.4712 180.8752 175.6732 182.3778 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 2 2 16 16 23 23 3 3 16 16 23 23 2 3 23 2 2 2 3 3 3 16 16 16 10 10 12 12 4 4 12 12 4 4 10 10 4 28 6 21 6 6 18 18 17 17 17 18 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 18 18 18 22 22 22 25 25 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 16 16 18 18 19 19 19 19 22 22 22 27 27 27 27 27 8 11 8 11 8 11 5 14 5 14 5 14 15 15 15 18 24 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 1 1 22 22 10 20 10 20 23 24 27 25 25 25 22 22 62.864 -176.0792 -62.087 58.9699 -174.5378 -53.481 16.3467 -130.2393 129.3499 -17.2361 -99.3557 114.0583 -163.0757 -47.1728 63.873 129.5785 -4.5738 -133.2928 11.3735 -122.7788 108.5022 -93.4485 132.3992 3.6802 60.7354 -175.9885 -54.8238 68.4523 127.8001 -111.5123 -117.7619 2.9257 -168.4134 65.7679 76.2175 -49.6012 -31.5185 -160.9746 -162.9985 -31.3258 173.0688 -61.8172 49.4533 174.5673 69.4043 -164.9609 -40.79 67.2183 -45.2754 -166.7083 0.0402 -131.7145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 613.7092421746 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= 2.03D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 33 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00131 0.00165 0.00265 0.00307 0.00370 0.00437 0.00533 0.00603 0.00707 0.00783 0.01035 0.01094 0.01455 0.01642 0.01717 0.01812 0.02248 0.02529 0.02618 0.02686 0.03015 0.03146 0.03398 0.03467 0.03722 0.04057 0.04541 0.05150 0.05351 0.05630 0.05916 0.06331 0.06708 0.06954 0.07054 0.07445 0.07814 0.08065 0.08313 0.09158 0.09408 0.09740 0.10267 0.10770 0.11088 0.12099 0.12566 0.13363 0.13643 0.14217 0.15099 0.15771 0.15915 0.17600 0.18525 0.18971 0.20535 0.39020 0.39749 0.44109 0.46508 0.46841 0.48215 0.49349 0.49806 0.51054 0.51757 0.53076 0.55033 0.55183 0.55394 0.55427 0.55587 0.55603 0.55818 0.58357 2.19632 -2.30255778e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.85326 1.86539 3.30633 3.24397 3.34621 3.25818 1.95420 2.79624 1.82024 1.81849 1.81820 1.83826 1.90566 1.93773 3.03820 2.85089 1.82025 1.86444 1.81811 1.84766 3.11077 3.46561 1.82266 1.88640 1.87649 1.82134 3.39295 1.81865 1.85405 1.87716 2.06133 1.97227 1.72326 1.88635 1.91930 2.19695 2.03276 1.87395 1.91668 1.88369 1.90393 2.19846 2.20510 1.85472 1.96740 2.16762 1.91620 2.78123 1.87981 2.16417 2.00977 2.82896 2.03041 1.88436 1.88134 1.91754 2.09853 1.57811 1.86530 1.92199 2.06765 2.18338 1.97843 1.90555 2.80511 3.09112 2.92129 3.03674 3.01930 2.97413 2.93965 2.99129 3.12345 3.03861 3.05069 3.21898 3.16560 3.03962 3.20727 0.77139 -3.10850 -1.39311 1.01019 2.94344 -0.93644 0.73835 -2.15958 2.69106 -0.20687 -1.33907 2.04618 -2.86253 -0.84948 1.12183 2.24867 -0.07655 -2.37303 0.16220 -2.16302 1.82368 -1.67024 2.28772 -0.00876 1.06941 -2.84772 -0.96036 1.40570 2.25976 -1.90538 -2.01122 0.10682 -2.72848 1.14196 1.52235 -0.89039 -0.50901 -3.00421 -3.06877 -0.57345 -3.09922 -0.88643 0.83287 3.04567 1.24557 -2.86293 -0.70256 1.27309 -0.67092 -2.82446 -0.10508 -2.62570 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 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 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-0.00015 0.00001 0.00021 -0.00002 0.00002 0.00004 -0.00020 0.00006 -0.00007 -0.00005 0.00010 0.00007 -0.00010 0.00001 -0.00004 -0.00005 -0.00002 0.00005 -0.00001 0.00020 0.00015 0.00007 0.00001 0.00003 -0.00008 0.00014 -0.00006 -0.00010 -0.00006 -0.00003 0.00007 -0.00001 0.00007 0.00004 -0.00036 -0.00018 -0.00035 -0.00017 -0.00022 -0.00004 0.00101 0.00099 0.00088 0.00087 0.00092 0.00090 0.00010 0.00006 -0.00007 0.00000 -0.00018 -0.00011 -0.00006 -0.00024 -0.00017 0.00009 -0.00010 -0.00003 -0.00022 -0.00025 -0.00005 -0.00008 0.00029 0.00018 0.00015 0.00004 -0.00025 -0.00026 -0.00007 -0.00008 0.00015 0.00023 -0.00053 -0.00048 0.00037 0.00037 0.00027 0.00027 0.00038 0.00055 0.00044 -0.00016 -0.00022 -0.00017 0.00029 0.00027 -0.00001 -0.00001 0.00004 -0.00009 0.00005 0.00002 0.00002 -0.00006 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00007 0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00003 0.00011 -0.00002 0.00001 -0.00002 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00006 0.00008 0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00004 0.00000 0.00001 0.00002 -0.00014 -0.00021 0.00002 -0.00016 0.00007 -0.00006 -0.00001 0.00007 0.00005 0.00006 -0.00016 -0.00014 -0.00004 0.00002 -0.00021 -0.00013 -0.00014 -0.00006 -0.00014 -0.00006 -0.00000 -0.00008 0.00005 -0.00003 0.00004 -0.00005 -0.00022 -0.00021 -0.00019 0.00015 0.00017 0.00013 0.00012 0.00014 0.00010 0.00011 0.00013 0.00009 0.00011 0.00035 0.00010 0.00034 -0.00009 -0.00003 -0.00017 -0.00011 -0.00017 -0.00017 -0.00014 -0.00014 0.00003 -0.00018 -0.00004 0.00004 0.00017 0.00016 0.00010 0.00009 -0.00001 -0.00004 -0.00003 -0.00012 -0.00011 -0.00013 0.00018 0.00011 0.00000 0.00001 -0.00006 -0.00001 0.00001 -0.00005 0.00005 -0.00016 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00012 0.00002 0.00001 0.00000 0.00000 0.00001 0.00016 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00016 0.00000 -0.00001 0.00002 -0.00002 0.00016 -0.00006 -0.00005 -0.00008 -0.00011 0.00021 0.00005 -0.00010 -0.00009 -0.00007 0.00006 -0.00003 -0.00001 0.00018 -0.00007 0.00002 0.00019 -0.00003 0.00005 0.00008 -0.00019 0.00005 -0.00009 -0.00003 0.00009 0.00007 -0.00012 -0.00000 -0.00001 -0.00004 0.00002 0.00005 -0.00000 0.00022 0.00001 -0.00014 0.00003 -0.00013 -0.00001 0.00009 -0.00007 -0.00002 -0.00001 0.00003 -0.00009 -0.00015 0.00003 0.00006 -0.00057 -0.00031 -0.00049 -0.00023 -0.00036 -0.00009 0.00101 0.00091 0.00094 0.00084 0.00095 0.00085 -0.00012 -0.00014 -0.00026 0.00015 -0.00001 0.00002 0.00006 -0.00010 -0.00007 0.00019 0.00003 0.00007 -0.00011 0.00010 0.00005 0.00027 0.00020 0.00015 -0.00002 -0.00007 -0.00041 -0.00043 -0.00021 -0.00022 0.00017 0.00005 -0.00057 -0.00044 0.00054 0.00053 0.00037 0.00036 0.00037 0.00051 0.00041 -0.00028 -0.00033 -0.00029 0.00047 0.00039 1.85326 1.86540 3.30626 3.24397 3.34622 3.25814 1.95426 2.79608 1.82025 1.81850 1.81821 1.83828 1.90565 1.93774 3.03833 2.85092 1.82025 1.86445 1.81811 1.84766 3.11093 3.46566 1.82267 1.88639 1.87650 1.82134 3.39311 1.81865 1.85404 1.87718 2.06131 1.97243 1.72320 1.88629 1.91922 2.19683 2.03297 1.87400 1.91657 1.88360 1.90386 2.19851 2.20508 1.85471 1.96757 2.16756 1.91623 2.78142 1.87979 2.16421 2.00985 2.82877 2.03046 1.88427 1.88131 1.91762 2.09860 1.57800 1.86530 1.92198 2.06761 2.18340 1.97848 1.90555 2.80533 3.09113 2.92115 3.03677 3.01917 2.97411 2.93974 2.99123 3.12343 3.03860 3.05072 3.21889 3.16545 3.03966 3.20734 0.77082 -3.10881 -1.39361 1.00995 2.94309 -0.93654 0.73936 -2.15867 2.69200 -0.20603 -1.33812 2.04704 -2.86265 -0.84962 1.12158 2.24882 -0.07656 -2.37301 0.16226 -2.16312 1.82362 -1.67005 2.28775 -0.00869 1.06930 -2.84761 -0.96031 1.40597 2.25996 -1.90523 -2.01124 0.10675 -2.72890 1.14154 1.52214 -0.89061 -0.50884 -3.00415 -3.06934 -0.57388 -3.09868 -0.88590 0.83325 3.04603 1.24594 -2.86242 -0.70215 1.27281 -0.67125 -2.82476 -0.10461 -2.62532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001467 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.151270e-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 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 12 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 16 23 13 7 9 15 13 17 8 11 10 12 19 25 14 16 28 18 21 22 20 21 23 24 27 26 27 0.9807 0.9871 1.7496 1.7166 1.7707 1.7242 1.0341 1.4797 0.9632 0.9623 0.9622 0.9728 1.0084 1.0254 1.6077 1.5086 0.9632 0.9866 0.9621 0.9777 1.6461 1.8339 0.9645 0.9982 0.993 0.9638 1.7955 0.9624 0.9811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 16 3 3 8 4 4 10 2 2 5 4 4 16 1 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 27 3 16 23 16 23 23 8 11 11 10 12 12 5 14 14 16 28 28 15 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 25 107.5531 118.1056 113.0028 98.7352 108.0798 109.9678 125.8758 116.4684 107.3696 109.8174 107.9278 109.087 125.9622 126.3431 106.2677 112.7235 124.1957 109.7904 159.3528 107.7054 123.9977 115.1513 162.0877 116.3336 107.9658 107.7931 109.8667 120.237 90.4193 106.874 110.1219 118.4675 125.0984 113.3555 109.1802 160.7211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 1 1 9 9 9 17 1 1 1 9 9 9 17 2 3 4 10 12 21 23 2 3 4 10 12 21 13 7 15 19 25 19 22 13 7 15 19 25 19 24 4 7 1 1 1 9 24 4 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.3774 173.9926 172.9933 170.4049 168.4297 171.3885 178.9607 174.0997 174.7917 184.434 181.3753 174.1576 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 2 2 16 16 23 23 3 3 16 16 23 23 2 3 23 2 2 2 3 3 3 16 16 16 10 10 12 12 4 4 12 12 4 4 10 10 4 28 6 21 6 6 18 18 17 17 17 18 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 18 18 18 22 22 22 25 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 16 16 18 18 19 19 19 19 22 22 22 27 27 27 27 8 11 8 11 8 11 5 14 5 14 5 14 15 15 15 18 24 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 1 1 22 22 10 20 10 20 23 24 27 25 25 25 22 44.1973 -178.1039 -79.8193 57.8794 168.6469 -53.6543 42.3044 -123.7348 154.1865 -11.8527 -76.723 117.2377 -164.0108 -48.6714 64.2764 128.8395 -4.3859 -135.9646 9.2935 -123.9319 104.4894 -95.6978 131.0768 -0.5019 61.2726 -163.1623 -55.0245 80.5407 129.4749 -109.1703 -115.2345 6.1203 -156.3305 65.4296 87.2241 -51.0157 -29.1643 -172.1284 -175.8275 -32.856 -177.5725 -50.7887 47.7202 174.504 71.3657 -164.0337 -40.2539 72.9428 -38.4411 -161.8298 -6.0204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249979612 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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4.946528 4.276231 0.000000 3.387560 3.792858 2.417184 4.460924 5.215416 5.069389 0.962153 0.000000 3.923535 4.869590 3.939394 1.034119 7.327146 4.926822 4.147089 4.815296 0.000000 3.893055 4.868132 3.677829 1.671355 7.265804 4.241565 3.517132 4.179336 1.008431 0.000000 3.179742 3.914234 2.326812 3.476273 5.813941 3.886632 0.972766 1.559114 3.566635 2.792012 0.000000 3.941306 4.865003 4.132821 1.665434 7.282999 4.636744 4.590269 5.376279 1.025405 1.656703 4.075502 0.000000 2.750550 1.770738 3.210703 5.873440 0.963229 6.958858 4.662541 5.001624 6.602230 6.636912 5.468886 6.559013 0.000000 3.412617 2.466762 3.944629 6.278317 1.541245 7.854737 5.414357 5.691068 7.087035 7.223149 6.210149 7.058457 0.963233 0.000000 2.695428 3.357901 2.931353 1.479707 5.690804 6.196796 3.748131 4.218745 2.508083 2.965562 3.729475 2.957593 4.852069 5.114864 0.000000 1.749633 2.374800 2.135464 2.071434 4.734644 5.806572 3.305319 3.851083 2.986186 3.279512 3.490581 3.241493 3.906880 4.241092 0.986621 0.000000 4.293770 5.064785 4.033404 4.485643 6.869227 0.962305 3.859102 4.720963 3.980165 3.343422 3.393799 3.676702 6.578301 7.427096 5.330590 5.004870 0.000000 3.650579 4.361410 3.568754 4.294011 6.130483 1.566617 3.807676 4.737454 3.945673 3.492648 3.539646 3.510815 5.816099 6.650008 4.965480 4.516879 0.977738 0.000000 4.177729 5.099028 3.640356 3.090891 7.262712 3.310160 2.843302 3.452683 2.609698 1.607749 1.919534 3.049760 6.814850 7.539665 4.061502 4.120246 2.628521 3.107117 0.000000 5.119083 6.027930 4.531350 3.782415 8.148126 3.705830 3.516349 3.958248 3.195227 2.211537 2.547750 3.697116 7.727411 8.453622 4.826391 4.985524 3.166173 3.826330 0.964509 0.000000 4.149813 5.043359 3.681838 3.569021 7.103609 2.325374 3.063220 3.808685 3.033540 2.138087 2.283637 3.154575 6.717633 7.506309 4.525674 4.420277 1.646149 2.243632 0.998242 1.585937 0.000000 2.701188 3.258076 3.121506 3.974989 5.045336 3.358974 4.159374 5.102989 3.965542 3.923165 4.184284 3.369810 4.586921 5.307881 4.258633 3.641129 2.780575 1.833921 4.154482 5.044973 3.583185 0.000000 1.716636 2.285687 2.230024 3.596353 4.254146 3.831456 3.510684 4.411770 3.823457 3.790824 3.697539 3.432783 3.730920 4.454742 3.585902 2.838905 3.225489 2.363689 4.053459 5.001254 3.664811 0.992995 0.000000 3.200715 3.511885 3.719774 4.850636 4.889688 3.834242 4.871715 5.787043 4.883598 4.883471 5.005056 4.230314 4.517438 5.217892 5.001741 4.307132 3.438792 2.464222 5.080309 5.957425 4.452785 0.963809 1.571805 0.000000 4.192538 4.995416 4.609911 2.937253 7.227173 4.547708 5.377099 6.266098 2.525303 3.003126 4.996718 1.508627 6.532034 7.033687 3.877758 3.891958 3.668579 3.255722 4.067199 4.761593 3.818376 2.740789 3.143924 3.385711 0.000000 5.103481 5.885332 5.507118 3.778174 8.042762 4.768638 6.197499 7.097129 3.218807 3.650004 5.757092 2.207207 7.375812 7.882109 4.802363 4.852277 3.967362 3.645389 4.623404 5.204935 4.287702 3.326815 3.908931 3.838789 0.962388 0.000000 3.642838 4.382634 4.100323 3.267709 6.485595 4.007735 4.991298 5.923622 3.006979 3.285166 4.733397 2.100505 5.856218 6.422700 3.979722 3.747538 3.194347 2.575885 4.063848 4.853531 3.652515 1.795474 2.331623 2.408812 0.981123 1.584052 0.000000 3.317664 3.800706 3.692641 2.171495 5.967786 7.096986 4.622838 5.021938 3.179341 3.791471 4.662264 3.555058 5.067991 5.153704 0.962100 1.594314 6.220349 5.804078 4.989159 5.721783 5.461609 4.912240 4.240562 5.567485 4.354069 5.239025 4.527011 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:-1.7139,.0519,-.0519;-2.6764,.0492,.1364;-1.4684,-.8528,-.361;.8858,1.163,-1.7814;-4.8827,-.5905,1.0249;1.9472,-2.0462,2.4506;-.6594,-2.2641,-.9324;-.9949,-2.8778,-1.5931;1.8394,1.0108,-1.4116;1.9903,.027,-1.2495;.301,-2.1885,-1.0673;1.9164,1.513,-.5209;-4.3966,.0947,.5537;-5.0583,.6888,.1835;-.5434,1.2801,-2.1464;-1.1464,.9669,-1.431;1.9015,-1.3371,1.8017;1.1589,-.7523,2.052;2.0818,-1.5181,-.8143;2.8414,-2.0116,-1.1455;2.1044,-1.5563,.1829;-.0835,.5965,2.0317;-.7615,.4202,1.328;-.566,.824,2.8344;1.7828,2.1952,.818;2.5133,2.5545,1.3313;1.1545,1.7455,1.4227;-.9285,2.0447,-2.5855; 0.8071566 0.5028352 0.4974524 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.21D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.02986700e+00 -4.11983871e-01 3.08431155e-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 -0.000234803 0.001079350 0.000518225 -0.000014670 -0.000620140 -0.000416804 0.000360398 -0.001018219 0.000178883 -0.001612230 0.001579660 0.000136470 -0.001986707 -0.003836990 0.001013832 -0.003637144 -0.001392939 0.000089471 -0.000335201 -0.000397061 -0.002773153 0.001177245 -0.001840040 0.003373391 0.000252263 0.000244984 0.000648983 0.001181965 0.000652298 -0.000659197 -0.001524839 0.003785912 0.001538576 0.000750942 -0.000166597 0.002009294 -0.001027026 0.003583621 0.000526322 0.003604471 -0.000965610 -0.002023412 0.000128084 0.000445437 0.000649653 0.000127783 -0.001774611 -0.000963908 0.001263474 0.001439533 0.000383007 0.000721044 -0.001251926 -0.002733902 0.001429473 -0.001940048 0.000146846 -0.001018765 0.001143341 0.002501475 -0.000715999 0.000435164 0.000652911 -0.000784524 0.002719074 0.001471372 0.001038490 -0.001354363 -0.000615960 -0.000813048 -0.001641170 -0.002575099 0.000963717 0.000372049 0.000414085 -0.001302632 0.002461691 -0.002138971 -0.001193889 -0.001529838 -0.000914266 0.003202128 -0.000212563 -0.000438125 0.003836990 0.001587815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660977174478 -688.660977554307 -0.000000379829 -688.660977556132 -0.000000001825 -688.660977558346 -0.000000002214 -688.660977558454 -0.000000000108 -688.660977558448 0.000000000006 -688.660977558 6 6.864512935516e+02 -2.830874622285e+03 8.483518431602e+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) PT13188.700S Tue Aug 1 12:20:39 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 -0.879375 0.517724 0.431030 0.469984 0.302137 0.306920 -0.613922 0.292484 -0.580159 0.420742 0.342185 0.463501 -0.611519 0.304094 -0.643716 0.378886 -0.637934 0.368907 -0.749751 0.322602 0.439968 -0.713857 0.384774 0.321017 -0.633443 0.304894 0.380990 0.310838 1.00000 -19.31199 -19.28104 -19.27254 -19.27189 -19.27014 -19.26968 -19.26011 -19.25540 -19.25380 -1.21954 -1.17079 -1.16743 -1.16303 -1.15837 -1.15272 -1.14722 -1.14228 -1.13247 -0.72185 -0.71826 -0.69829 -0.69276 -0.68958 -0.68202 -0.67943 -0.67431 -0.67248 -0.66559 -0.58779 -0.57293 -0.56741 -0.54653 -0.53374 -0.52788 -0.52404 -0.51903 -0.50547 -0.48150 -0.47293 -0.46936 -0.46704 -0.46363 -0.45822 -0.45527 -0.44674 -0.13034 -0.10291 -0.09341 -0.08423 -0.07323 -0.06587 -0.05691 -0.02338 -0.01915 -0.01375 -0.00810 -0.00237 0.00104 0.00375 0.01131 0.01903 0.02038 0.02708 0.03805 0.04516 0.04916 0.05476 0.06486 0.07149 0.07335 0.08300 0.09034 0.09423 0.09919 0.10499 0.11258 0.11448 0.11987 0.13060 0.13389 0.13981 0.14245 0.14737 0.15277 0.15975 0.16595 0.16725 0.17546 0.18190 0.20531 0.20765 0.21094 0.23570 0.24259 0.27327 0.27635 0.28631 0.30417 0.32869 0.36283 0.36889 0.37964 0.38971 0.39302 0.39873 0.40489 0.40832 0.41871 0.42583 0.43785 0.45358 0.45607 0.46939 0.47797 0.49317 0.50546 0.51810 0.54097 0.56954 0.75630 0.78470 0.80311 0.81929 0.83153 0.84316 0.84441 0.85200 0.86663 0.87704 0.88431 0.89989 0.90820 0.91239 0.92242 0.93035 0.93575 0.94148 0.94657 0.95189 0.95865 0.96419 0.97001 0.98291 0.98677 1.01442 1.03321 1.08373 1.10945 1.11625 1.12356 1.12744 1.14192 1.15629 1.16800 1.16947 1.18689 1.19096 1.21145 1.22053 1.23940 1.27405 1.27801 1.28604 1.29987 1.30150 1.31281 1.32097 1.33450 1.34340 1.37292 1.38007 1.39252 1.40973 1.42328 1.42425 1.45230 1.45817 1.48329 1.50107 1.50608 1.51250 1.54150 1.55235 1.57378 1.58933 1.60896 1.63209 1.65462 1.69434 1.75943 1.76865 1.77708 1.84659 1.88390 1.89744 1.90133 1.90219 1.90908 1.91388 1.95051 2.01713 2.09731 2.12050 2.12837 2.13620 2.16974 2.17157 2.19944 2.21277 2.23735 2.24314 2.27188 2.27661 2.33162 2.34452 2.35764 2.36056 2.42646 2.43255 2.43631 2.52053 2.52914 2.54232 2.57590 2.59115 2.62992 2.63639 2.65183 2.68016 2.68661 2.70911 2.94456 2.94522 2.96841 2.97171 2.98693 2.99798 3.00017 3.00402 3.00650 3.00972 3.01551 3.02055 3.03136 3.03474 3.04505 3.08906 3.13684 3.14498 3.15629 3.16276 3.17744 3.18154 3.18520 3.19449 3.21564 3.22006 3.48780 3.55671 3.56578 3.57323 3.58618 3.59467 3.60361 3.60850 3.61973 3.69212 3.69867 3.73168 3.76137 3.77144 3.77363 3.78702 3.79414 3.79682 3.83823 4.80089 4.82469 4.83267 4.84392 4.85348 4.87994 4.88876 4.95744 4.96680 5.16786 5.23571 5.24828 5.25451 5.27197 5.33341 5.34328 5.36156 5.48428 5.50644 5.52471 5.52867 5.53673 5.54946 5.56329 5.59219 5.61354 5.67153 49.71913 49.72709 49.74717 49.75625 49.77284 49.78654 49.78737 49.80035 49.82996 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 -0.865070 0.520922 0.426518 0.478055 0.305642 0.314287 -0.648476 0.308662 -0.576017 0.432491 0.348436 0.464237 -0.623971 0.305407 -0.662169 0.373825 -0.656381 0.367783 -0.732436 0.326514 0.428462 -0.701800 0.377806 0.319705 -0.654033 0.318249 0.380373 0.322978 1.00000 -9.16148961e-01 -2.76307310e-01 5.64119157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3286 -0.7023 1.4338 2.8234 -7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323 19.2628 -9.7656 -9.4972 -4.6432 0.4393 1.6323 -153.9291 -18.4515 32.3164 17.4049 -6.1744 18.3619 -1.3177 0.3697 -12.3936 17.6574 -393.6726 -619.9722 -562.6563 -37.5127 -110.3175 -13.3189 25.1834 28.0949 -23.0130 -226.0410 -319.1266 -109.6239 8.2009 65.4498 -26.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6609776 4.25E-9 6.018E-6 -2.1182767,6.2192407,-4.1009639,-9.9030973,-3.1860559,5.3963131 C01 [X(H19O9)] -0.1522641 -1.0300038 -0.3870567 -0.000011179 -0.000004298 -0.000005814 0.000007800 0.000008388 0.000002781 0.000000805 0.000000669 -0.000001051 0.000011058 -0.000015832 -0.000000352 0.000003447 -0.000004913 -0.000003127 -0.000001435 -0.000000873 -0.000002402 0.000003048 -0.000005279 0.000000849 -0.000002497 0.000001754 -0.000000606 -0.000006077 0.000014162 0.000012618 -0.000006771 0.000001657 0.000000968 0.000001973 0.000003362 0.000000903 0.000005841 -0.000003390 -0.000019089 -0.000005666 0.000005961 0.000002643 0.000001951 -0.000003620 0.000000053 -0.000005134 0.000002829 -0.000008535 0.000000362 0.000003703 0.000006095 0.000005572 0.000004189 -0.000004683 -0.000003995 -0.000008294 0.000000566 -0.000006067 -0.000005522 -0.000006308 0.000000250 -0.000001158 0.000001341 0.000007152 0.000006279 0.000010605 -0.000010210 0.000005043 0.000000934 0.000007908 -0.000008373 0.000004252 0.000000377 -0.000000987 -0.000001962 -0.000009857 0.000006855 0.000001830 -0.000001411 -0.000000605 0.000000481 0.000013824 -0.000001562 0.000004685 -0.000001070 -0.000000146 0.000002324 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:.8063,-1.4751,-.3686;1.0921,-2.3527,-.7;.4132,-1.6086,.527;1.5115,1.6183,.5892;1.0717,-4.734,-1.3291;-3.7291,.3169,.1673;-.323,-1.4277,2.0755;-.0519,-1.8729,2.8842;.749,2.3146,.6458;.0205,1.975,1.2547;-.6051,-.5292,2.3192;.3663,2.4409,-.2971;1.5741,-3.9139,-1.3827;2.4555,-4.1567,-1.6858;2.4587,.4897,.4526;2.0423,-.3113,.0546;-2.8557,.7161,.1052;-2.3824,.2826,-.6323;-1.1878,1.2808,2.0567;-1.5606,1.7853,2.7893;-1.9232,1.0974,1.4071;-1.0738,-.1946,-1.8253;-.379,-.735,-1.3657;-1.3032,-.6642,-2.6351;-.1409,2.3802,-1.7166;-.6222,3.084,-2.1629;-.5441,1.5164,-1.949;3.363,.578,.1362; Gaussian 16 GINC-CIBELES2-175 LAMSABHI Optimization basicity/ CONF61 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:.8063,-1.4751,-.3686;1.0921,-2.3527,-.7;.4132,-1.6086,.527;1.5115,1.6183,.5892;1.0717,-4.734,-1.3291;-3.7291,.3169,.1673;-.323,-1.4277,2.0755;-.0519,-1.8729,2.8842;.749,2.3146,.6458;.0205,1.975,1.2547;-.6051,-.5292,2.3192;.3663,2.4409,-.2971;1.5741,-3.9139,-1.3827;2.4555,-4.1567,-1.6858;2.4587,.4897,.4526;2.0423,-.3113,.0546;-2.8557,.7161,.1052;-2.3824,.2826,-.6323;-1.1878,1.2808,2.0567;-1.5606,1.7853,2.7893;-1.9232,1.0974,1.4071;-1.0738,-.1946,-1.8253;-.379,-.735,-1.3657;-1.3032,-.6642,-2.6351;-.1409,2.3802,-1.7166;-.6222,3.084,-2.1629;-.5441,1.5164,-1.949;3.363,.578,.1362; Optimization basicity/ CONF61 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/CONF61/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 1 1 1 1 2 3 4 4 5 6 7 7 9 9 10 12 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 16 23 13 7 9 15 13 17 8 11 10 12 19 25 14 16 28 18 21 22 20 21 23 24 27 26 27 0.9807 0.9871 1.7496 1.7166 1.7707 1.7242 1.0341 1.4797 0.9632 0.9623 0.9622 0.9728 1.0084 1.0254 1.6077 1.5086 0.9632 0.9866 0.9621 0.9777 1.6461 1.8339 0.9645 0.9982 0.993 0.9638 1.7955 0.9624 0.9811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 16 3 3 8 4 4 10 2 2 5 4 4 16 1 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 22 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 27 3 16 23 16 23 23 8 11 11 10 12 12 5 14 14 16 28 28 15 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 25 107.5531 118.1056 113.0028 98.7352 108.0798 109.9678 125.8758 116.4684 107.3696 109.8174 107.9278 109.087 125.9622 126.3431 106.2677 112.7235 124.1957 109.7904 159.3528 107.7054 123.9977 115.1513 162.0877 116.3336 107.9658 107.7931 109.8667 120.237 90.4193 106.874 110.1219 118.4675 125.0984 113.3555 109.1802 160.7211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 1 1 9 9 9 17 1 1 1 9 9 9 17 1 2 3 4 10 12 21 23 2 3 4 10 12 21 23 13 7 15 19 25 19 22 13 7 15 19 25 19 22 24 4 7 1 1 1 9 24 4 7 1 1 1 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.3774 173.9926 172.9933 170.4049 168.4297 171.3885 178.9607 174.0997 174.7917 184.434 181.3753 174.1576 183.7633 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 2 2 16 16 23 23 3 3 16 16 23 23 2 3 23 2 2 2 3 3 3 16 16 16 10 10 12 12 4 4 12 12 4 4 10 10 4 28 6 21 6 6 18 18 17 17 17 18 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 9 9 9 9 9 9 9 9 15 15 17 17 17 17 17 17 18 18 18 22 22 22 25 25 7 7 7 7 7 7 13 13 13 13 13 13 16 16 16 22 22 22 22 22 22 22 22 22 15 15 15 15 19 19 19 19 25 25 25 25 16 16 18 18 19 19 19 19 22 22 22 27 27 27 27 27 8 11 8 11 8 11 5 14 5 14 5 14 15 15 15 18 24 27 18 24 27 18 24 27 16 28 16 28 20 21 20 21 26 27 26 27 1 1 22 22 10 20 10 20 23 24 27 25 25 25 22 22 44.1973 -178.1039 -79.8193 57.8794 168.6469 -53.6543 42.3044 -123.7348 154.1865 -11.8527 -76.723 117.2377 -164.0108 -48.6714 64.2764 128.8395 -4.3859 -135.9646 9.2935 -123.9319 104.4894 -95.6978 131.0768 -0.5019 61.2726 -163.1623 -55.0245 80.5407 129.4749 -109.1703 -115.2345 6.1203 -156.3305 65.4296 87.2241 -51.0157 -29.1643 -172.1284 -175.8275 -32.856 -177.5725 -50.7887 47.7202 174.504 71.3657 -164.0337 -40.2539 72.9428 -38.4411 -161.8298 -6.0204 -150.4416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00031 0.00043 0.00065 0.00076 0.00097 0.00116 0.00131 0.00155 0.00214 0.00326 0.00355 0.00460 0.00529 0.00558 0.00656 0.00709 0.00805 0.00946 0.01040 0.01050 0.01161 0.01257 0.01271 0.01353 0.01391 0.01470 0.01528 0.01656 0.01725 0.01780 0.01850 0.01886 0.02048 0.02073 0.02163 0.02256 0.02336 0.02408 0.02565 0.02785 0.02921 0.03252 0.03571 0.03812 0.04108 0.04529 0.05403 0.05939 0.06155 0.06251 0.07168 0.07720 0.07849 0.08036 0.10354 0.11051 0.14846 0.30984 0.34154 0.38167 0.40483 0.41516 0.43206 0.45669 0.45921 0.47270 0.47574 0.48112 0.52976 0.53409 0.53451 0.53860 0.53953 0.53955 0.53971 0.54047 0.55361 Angle between quadratic step and forces= 79.85 degrees. 1 2 3 0.00137451 0.00000234 0.00000000 0.00000237 0.00000020 0.00000020 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 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 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 1.85326 1.86539 3.30633 3.24397 3.34621 3.25818 1.95420 2.79624 1.82024 1.81849 1.81820 1.83826 1.90566 1.93773 3.03820 2.85089 1.82025 1.86444 1.81811 1.84766 3.11077 3.46561 1.82266 1.88640 1.87649 1.82134 3.39295 1.81865 1.85405 1.87716 2.06133 1.97227 1.72326 1.88635 1.91930 2.19695 2.03276 1.87395 1.91668 1.88369 1.90393 2.19846 2.20510 1.85472 1.96740 2.16762 1.91620 2.78123 1.87981 2.16417 2.00977 2.82896 2.03041 1.88436 1.88134 1.91754 2.09853 1.57811 1.86530 1.92199 2.06765 2.18338 1.97843 1.90555 2.80511 3.09112 2.92129 3.03674 3.01930 2.97413 2.93965 2.99129 3.12345 3.03861 3.05069 3.21898 3.16560 3.03962 3.20727 0.77139 -3.10850 -1.39311 1.01019 2.94344 -0.93644 0.73835 -2.15958 2.69106 -0.20687 -1.33907 2.04618 -2.86253 -0.84948 1.12183 2.24867 -0.07655 -2.37303 0.16220 -2.16302 1.82368 -1.67024 2.28772 -0.00876 1.06941 -2.84772 -0.96036 1.40570 2.25976 -1.90538 -2.01122 0.10682 -2.72848 1.14196 1.52235 -0.89039 -0.50901 -3.00421 -3.06877 -0.57345 -3.09922 -0.88643 0.83287 3.04567 1.24557 -2.86293 -0.70256 1.27309 -0.67092 -2.82446 -0.10508 -2.62570 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00014 -0.00013 -0.00006 0.00033 -0.00005 -0.00005 0.00040 0.00019 0.00006 0.00049 -0.00003 0.00008 0.00010 -0.00046 0.00007 -0.00029 0.00001 0.00031 0.00016 -0.00050 0.00000 0.00024 -0.00021 -0.00032 -0.00034 -0.00009 0.00082 0.00023 -0.00032 0.00006 -0.00031 0.00006 -0.00031 -0.00026 0.00011 -0.00022 -0.00012 -0.00008 -0.00026 -0.00028 -0.00002 -0.00243 -0.00128 -0.00204 -0.00090 -0.00155 -0.00040 0.00560 0.00445 0.00541 0.00425 0.00516 0.00401 -0.00035 -0.00041 -0.00050 0.00082 0.00027 0.00038 0.00031 -0.00023 -0.00013 0.00041 -0.00014 -0.00004 -0.00044 0.00044 -0.00022 0.00066 -0.00022 -0.00031 -0.00056 -0.00065 -0.00266 -0.00125 -0.00241 -0.00099 0.00063 -0.00022 -0.00342 -0.00320 0.00212 0.00200 0.00180 0.00168 0.00244 0.00287 0.00233 -0.00170 -0.00187 -0.00193 0.00245 0.00350 1.85324 1.86538 3.30616 3.24366 3.34624 3.25817 1.95428 2.79600 1.82024 1.81850 1.81820 1.83827 1.90561 1.93786 3.03856 2.85061 1.82025 1.86444 1.81810 1.84765 3.11129 3.46566 1.82266 1.88632 1.87652 1.82134 3.39297 1.81865 1.85406 1.87719 2.06093 1.97293 1.72336 1.88635 1.91886 2.19745 2.03289 1.87399 1.91653 1.88356 1.90387 2.19879 2.20506 1.85468 1.96780 2.16782 1.91627 2.78173 1.87979 2.16425 2.00987 2.82850 2.03047 1.88407 1.88136 1.91785 2.09869 1.57761 1.86530 1.92223 2.06744 2.18306 1.97808 1.90546 2.80593 3.09135 2.92097 3.03680 3.01899 2.97419 2.93934 2.99104 3.12356 3.03840 3.05057 3.21890 3.16533 3.03935 3.20725 0.76896 -3.10978 -1.39515 1.00929 2.94189 -0.93685 0.74395 -2.15513 2.69647 -0.20262 -1.33391 2.05019 -2.86288 -0.84988 1.12134 2.24949 -0.07627 -2.37265 0.16252 -2.16325 1.82356 -1.66984 2.28758 -0.00880 1.06896 -2.84727 -0.96058 1.40637 2.25954 -1.90569 -2.01178 0.10617 -2.73115 1.14071 1.51994 -0.89139 -0.50839 -3.00442 -3.07218 -0.57665 -3.09710 -0.88443 0.83468 3.04735 1.24800 -2.86005 -0.70024 1.27139 -0.67280 -2.82639 -0.10262 -2.62220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.007453 0.001375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.973959e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 607.4347305502 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) -0.0242225359 0.000000 0.980702 0.000000 0.987120 1.587483 0.000000 3.314188 4.196071 3.409316 0.000000 3.407846 2.463044 3.694109 6.650181 0.000000 4.905950 5.578856 4.582107 5.416250 7.127341 0.000000 2.692813 3.249894 1.724155 3.853955 4.946528 4.276231 0.000000 3.387560 3.792858 2.417184 4.460924 5.215416 5.069389 0.962153 0.000000 3.923535 4.869590 3.939394 1.034119 7.327146 4.926822 4.147089 4.815296 0.000000 3.893055 4.868132 3.677829 1.671355 7.265804 4.241565 3.517132 4.179336 1.008431 0.000000 3.179742 3.914234 2.326812 3.476273 5.813941 3.886632 0.972766 1.559114 3.566635 2.792012 0.000000 3.941306 4.865003 4.132821 1.665434 7.282999 4.636744 4.590269 5.376279 1.025405 1.656703 4.075502 0.000000 2.750550 1.770738 3.210703 5.873440 0.963229 6.958858 4.662541 5.001624 6.602230 6.636912 5.468886 6.559013 0.000000 3.412617 2.466762 3.944629 6.278317 1.541245 7.854737 5.414357 5.691068 7.087035 7.223149 6.210149 7.058457 0.963233 0.000000 2.695428 3.357901 2.931353 1.479707 5.690804 6.196796 3.748131 4.218745 2.508083 2.965562 3.729475 2.957593 4.852069 5.114864 0.000000 1.749633 2.374800 2.135464 2.071434 4.734644 5.806572 3.305319 3.851083 2.986186 3.279512 3.490581 3.241493 3.906880 4.241092 0.986621 0.000000 4.293770 5.064785 4.033404 4.485643 6.869227 0.962305 3.859102 4.720963 3.980165 3.343422 3.393799 3.676702 6.578301 7.427096 5.330590 5.004870 0.000000 3.650579 4.361410 3.568754 4.294011 6.130483 1.566617 3.807676 4.737454 3.945673 3.492648 3.539646 3.510815 5.816099 6.650008 4.965480 4.516879 0.977738 0.000000 4.177729 5.099028 3.640356 3.090891 7.262712 3.310160 2.843302 3.452683 2.609698 1.607749 1.919534 3.049760 6.814850 7.539665 4.061502 4.120246 2.628521 3.107117 0.000000 5.119083 6.027930 4.531350 3.782415 8.148126 3.705830 3.516349 3.958248 3.195227 2.211537 2.547750 3.697116 7.727411 8.453622 4.826391 4.985524 3.166173 3.826330 0.964509 0.000000 4.149813 5.043359 3.681838 3.569021 7.103609 2.325374 3.063220 3.808685 3.033540 2.138087 2.283637 3.154575 6.717633 7.506309 4.525674 4.420277 1.646149 2.243632 0.998242 1.585937 0.000000 2.701188 3.258076 3.121506 3.974989 5.045336 3.358974 4.159374 5.102989 3.965542 3.923165 4.184284 3.369810 4.586921 5.307881 4.258633 3.641129 2.780575 1.833921 4.154482 5.044973 3.583185 0.000000 1.716636 2.285687 2.230024 3.596353 4.254146 3.831456 3.510684 4.411770 3.823457 3.790824 3.697539 3.432783 3.730920 4.454742 3.585902 2.838905 3.225489 2.363689 4.053459 5.001254 3.664811 0.992995 0.000000 3.200715 3.511885 3.719774 4.850636 4.889688 3.834242 4.871715 5.787043 4.883598 4.883471 5.005056 4.230314 4.517438 5.217892 5.001741 4.307132 3.438792 2.464222 5.080309 5.957425 4.452785 0.963809 1.571805 0.000000 4.192538 4.995416 4.609911 2.937253 7.227173 4.547708 5.377099 6.266098 2.525303 3.003126 4.996718 1.508627 6.532034 7.033687 3.877758 3.891958 3.668579 3.255722 4.067199 4.761593 3.818376 2.740789 3.143924 3.385711 0.000000 5.103481 5.885332 5.507118 3.778174 8.042762 4.768638 6.197499 7.097129 3.218807 3.650004 5.757092 2.207207 7.375812 7.882109 4.802363 4.852277 3.967362 3.645389 4.623404 5.204935 4.287702 3.326815 3.908931 3.838789 0.962388 0.000000 3.642838 4.382634 4.100323 3.267709 6.485595 4.007735 4.991298 5.923622 3.006979 3.285166 4.733397 2.100505 5.856218 6.422700 3.979722 3.747538 3.194347 2.575885 4.063848 4.853531 3.652515 1.795474 2.331623 2.408812 0.981123 1.584052 0.000000 3.317664 3.800706 3.692641 2.171495 5.967786 7.096986 4.622838 5.021938 3.179341 3.791471 4.662264 3.555058 5.067991 5.153704 0.962100 1.594314 6.220349 5.804078 4.989159 5.721783 5.461609 4.912240 4.240562 5.567485 4.354069 5.239025 4.527011 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:-1.7139,.0519,-.0519;-2.6764,.0492,.1364;-1.4684,-.8528,-.361;.8858,1.163,-1.7814;-4.8827,-.5905,1.0249;1.9472,-2.0462,2.4506;-.6594,-2.2641,-.9324;-.9949,-2.8778,-1.5931;1.8394,1.0108,-1.4116;1.9903,.027,-1.2495;.301,-2.1885,-1.0673;1.9164,1.513,-.5209;-4.3966,.0947,.5537;-5.0583,.6888,.1835;-.5434,1.2801,-2.1464;-1.1464,.9669,-1.431;1.9015,-1.3371,1.8017;1.1589,-.7523,2.052;2.0818,-1.5181,-.8143;2.8414,-2.0116,-1.1455;2.1044,-1.5563,.1829;-.0835,.5965,2.0317;-.7615,.4202,1.328;-.566,.824,2.8344;1.7828,2.1952,.818;2.5133,2.5545,1.3313;1.1545,1.7455,1.4227;-.9285,2.0447,-2.5855; 0.8071566 0.5028352 0.4974524 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= 2.21D-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 -688.660977558462 -688.660977558 1 6.864512925873e+02 -2.830874604223e+03 8.483518260627e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.53D+01 1.17D+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= 1.33D+00 1.49D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.10D-02 1.08D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.08D-05 3.92D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 5.28D-08 3.07D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.89D-11 6.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.75D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.573 -1.153 73.764 0.424 0.488 74.544 90.216 -1.651 86.197 -0.353 -0.066 87.670 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4108.100S Tue Aug 1 12:29:14 2023 -19.31199 -19.28104 -19.27254 -19.27189 -19.27014 -19.26968 -19.26011 -19.25540 -19.25380 -1.21954 -1.17079 -1.16743 -1.16303 -1.15837 -1.15272 -1.14722 -1.14228 -1.13247 -0.72185 -0.71826 -0.69829 -0.69276 -0.68958 -0.68202 -0.67943 -0.67431 -0.67248 -0.66559 -0.58779 -0.57293 -0.56741 -0.54653 -0.53374 -0.52788 -0.52404 -0.51903 -0.50547 -0.48150 -0.47293 -0.46936 -0.46704 -0.46363 -0.45822 -0.45527 -0.44674 -0.13034 -0.10291 -0.09341 -0.08423 -0.07323 -0.06587 -0.05691 -0.02338 -0.01915 -0.01375 -0.00810 -0.00237 0.00104 0.00375 0.01131 0.01903 0.02038 0.02708 0.03805 0.04516 0.04916 0.05476 0.06486 0.07149 0.07335 0.08300 0.09034 0.09423 0.09919 0.10499 0.11258 0.11448 0.11987 0.13060 0.13389 0.13981 0.14245 0.14737 0.15277 0.15975 0.16595 0.16725 0.17546 0.18190 0.20531 0.20765 0.21094 0.23570 0.24259 0.27327 0.27635 0.28631 0.30417 0.32869 0.36283 0.36889 0.37964 0.38971 0.39302 0.39873 0.40489 0.40832 0.41871 0.42583 0.43785 0.45358 0.45607 0.46939 0.47797 0.49317 0.50546 0.51810 0.54097 0.56954 0.75630 0.78470 0.80311 0.81929 0.83153 0.84316 0.84441 0.85200 0.86663 0.87704 0.88431 0.89989 0.90820 0.91239 0.92242 0.93035 0.93575 0.94148 0.94657 0.95189 0.95865 0.96419 0.97001 0.98291 0.98677 1.01442 1.03321 1.08373 1.10945 1.11625 1.12356 1.12744 1.14192 1.15629 1.16800 1.16947 1.18689 1.19096 1.21145 1.22053 1.23940 1.27405 1.27801 1.28604 1.29987 1.30150 1.31281 1.32097 1.33450 1.34340 1.37292 1.38007 1.39252 1.40973 1.42328 1.42425 1.45230 1.45817 1.48329 1.50107 1.50608 1.51250 1.54150 1.55235 1.57378 1.58933 1.60896 1.63209 1.65462 1.69434 1.75943 1.76865 1.77708 1.84659 1.88390 1.89744 1.90133 1.90219 1.90908 1.91388 1.95051 2.01713 2.09731 2.12050 2.12837 2.13620 2.16974 2.17157 2.19944 2.21277 2.23735 2.24314 2.27188 2.27661 2.33162 2.34452 2.35764 2.36056 2.42646 2.43255 2.43631 2.52053 2.52914 2.54232 2.57590 2.59115 2.62992 2.63639 2.65183 2.68016 2.68661 2.70911 2.94456 2.94522 2.96841 2.97171 2.98693 2.99798 3.00017 3.00402 3.00650 3.00972 3.01551 3.02055 3.03136 3.03474 3.04505 3.08906 3.13684 3.14498 3.15629 3.16276 3.17744 3.18154 3.18520 3.19449 3.21564 3.22006 3.48780 3.55671 3.56578 3.57323 3.58618 3.59467 3.60361 3.60850 3.61973 3.69212 3.69867 3.73168 3.76137 3.77144 3.77363 3.78702 3.79414 3.79682 3.83823 4.80089 4.82469 4.83267 4.84392 4.85348 4.87994 4.88876 4.95744 4.96680 5.16786 5.23571 5.24828 5.25451 5.27197 5.33341 5.34328 5.36156 5.48428 5.50644 5.52471 5.52867 5.53673 5.54946 5.56329 5.59219 5.61354 5.67153 49.71913 49.72709 49.74717 49.75625 49.77284 49.78654 49.78737 49.80035 49.82996 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 -0.865070 0.520922 0.426518 0.478055 0.305642 0.314287 -0.648476 0.308662 -0.576017 0.432491 0.348436 0.464237 -0.623971 0.305407 -0.662168 0.373825 -0.656381 0.367783 -0.732436 0.326514 0.428462 -0.701800 0.377806 0.319705 -0.654033 0.318249 0.380373 0.322978 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 0.082370 0.008622 0.798766 -0.012922 0.034635 0.025690 0.022539 -0.004289 0.044588 1.00000 -9.16148997e-01 -2.76307188e-01 5.64119099e-01 7.95732796e+01 -1.15326231e+00 7.37636250e+01 4.23861389e-01 4.88063935e-01 7.45440964e+01 -4.1845 -2.1117 -0.0011 -0.0007 -0.0004 2.6931 28.9734 34.3554 50.6848 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 28.9702 34.3554 50.6846 53.9733 63.2633 70.0100 73.9820 77.1007 81.9526 90.1078 111.3785 165.9119 188.4564 192.5009 202.7555 206.9491 215.2600 226.3750 242.4238 244.3105 268.6144 271.9253 284.9817 308.5889 315.6721 327.5331 357.8090 372.0360 386.4904 410.3352 468.9483 488.9631 522.6274 529.2071 547.6019 590.3696 610.9980 686.4357 739.1722 752.0544 773.3823 780.4613 869.8426 886.5536 928.2467 996.3687 1004.4567 1038.4812 1386.4862 1630.1717 1638.0030 1643.6678 1645.5452 1654.6426 1670.6027 1685.6190 1692.6660 1752.6639 1766.8253 2547.5566 2746.8867 3024.7092 3201.9199 3261.7253 3355.8157 3446.3184 3497.9013 3535.6986 3577.8444 3660.7779 3814.0373 3846.0965 3855.3057 3877.3888 3879.2991 3880.4529 3883.9013 3909.2778 4.3748 4.3554 4.2632 4.7825 3.4098 3.8432 1.5672 4.4590 3.1354 5.9484 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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/ CONF61 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 45 607.4347305502 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) -0.0242225359 0.000000 0.980702 0.000000 0.987120 1.587483 0.000000 3.314188 4.196071 3.409316 0.000000 3.407846 2.463044 3.694109 6.650181 0.000000 4.905950 5.578856 4.582107 5.416250 7.127341 0.000000 2.692813 3.249894 1.724155 3.853955 4.946528 4.276231 0.000000 3.387560 3.792858 2.417184 4.460924 5.215416 5.069389 0.962153 0.000000 3.923535 4.869590 3.939394 1.034119 7.327146 4.926822 4.147089 4.815296 0.000000 3.893055 4.868132 3.677829 1.671355 7.265804 4.241565 3.517132 4.179336 1.008431 0.000000 3.179742 3.914234 2.326812 3.476273 5.813941 3.886632 0.972766 1.559114 3.566635 2.792012 0.000000 3.941306 4.865003 4.132821 1.665434 7.282999 4.636744 4.590269 5.376279 1.025405 1.656703 4.075502 0.000000 2.750550 1.770738 3.210703 5.873440 0.963229 6.958858 4.662541 5.001624 6.602230 6.636912 5.468886 6.559013 0.000000 3.412617 2.466762 3.944629 6.278317 1.541245 7.854737 5.414357 5.691068 7.087035 7.223149 6.210149 7.058457 0.963233 0.000000 2.695428 3.357901 2.931353 1.479707 5.690804 6.196796 3.748131 4.218745 2.508083 2.965562 3.729475 2.957593 4.852069 5.114864 0.000000 1.749633 2.374800 2.135464 2.071434 4.734644 5.806572 3.305319 3.851083 2.986186 3.279512 3.490581 3.241493 3.906880 4.241092 0.986621 0.000000 4.293770 5.064785 4.033404 4.485643 6.869227 0.962305 3.859102 4.720963 3.980165 3.343422 3.393799 3.676702 6.578301 7.427096 5.330590 5.004870 0.000000 3.650579 4.361410 3.568754 4.294011 6.130483 1.566617 3.807676 4.737454 3.945673 3.492648 3.539646 3.510815 5.816099 6.650008 4.965480 4.516879 0.977738 0.000000 4.177729 5.099028 3.640356 3.090891 7.262712 3.310160 2.843302 3.452683 2.609698 1.607749 1.919534 3.049760 6.814850 7.539665 4.061502 4.120246 2.628521 3.107117 0.000000 5.119083 6.027930 4.531350 3.782415 8.148126 3.705830 3.516349 3.958248 3.195227 2.211537 2.547750 3.697116 7.727411 8.453622 4.826391 4.985524 3.166173 3.826330 0.964509 0.000000 4.149813 5.043359 3.681838 3.569021 7.103609 2.325374 3.063220 3.808685 3.033540 2.138087 2.283637 3.154575 6.717633 7.506309 4.525674 4.420277 1.646149 2.243632 0.998242 1.585937 0.000000 2.701188 3.258076 3.121506 3.974989 5.045336 3.358974 4.159374 5.102989 3.965542 3.923165 4.184284 3.369810 4.586921 5.307881 4.258633 3.641129 2.780575 1.833921 4.154482 5.044973 3.583185 0.000000 1.716636 2.285687 2.230024 3.596353 4.254146 3.831456 3.510684 4.411770 3.823457 3.790824 3.697539 3.432783 3.730920 4.454742 3.585902 2.838905 3.225489 2.363689 4.053459 5.001254 3.664811 0.992995 0.000000 3.200715 3.511885 3.719774 4.850636 4.889688 3.834242 4.871715 5.787043 4.883598 4.883471 5.005056 4.230314 4.517438 5.217892 5.001741 4.307132 3.438792 2.464222 5.080309 5.957425 4.452785 0.963809 1.571805 0.000000 4.192538 4.995416 4.609911 2.937253 7.227173 4.547708 5.377099 6.266098 2.525303 3.003126 4.996718 1.508627 6.532034 7.033687 3.877758 3.891958 3.668579 3.255722 4.067199 4.761593 3.818376 2.740789 3.143924 3.385711 0.000000 5.103481 5.885332 5.507118 3.778174 8.042762 4.768638 6.197499 7.097129 3.218807 3.650004 5.757092 2.207207 7.375812 7.882109 4.802363 4.852277 3.967362 3.645389 4.623404 5.204935 4.287702 3.326815 3.908931 3.838789 0.962388 0.000000 3.642838 4.382634 4.100323 3.267709 6.485595 4.007735 4.991298 5.923622 3.006979 3.285166 4.733397 2.100505 5.856218 6.422700 3.979722 3.747538 3.194347 2.575885 4.063848 4.853531 3.652515 1.795474 2.331623 2.408812 0.981123 1.584052 0.000000 3.317664 3.800706 3.692641 2.171495 5.967786 7.096986 4.622838 5.021938 3.179341 3.791471 4.662264 3.555058 5.067991 5.153704 0.962100 1.594314 6.220349 5.804078 4.989159 5.721783 5.461609 4.912240 4.240562 5.567485 4.354069 5.239025 4.527011 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:-1.7139,.0519,-.0519;-2.6764,.0492,.1364;-1.4684,-.8528,-.361;.8858,1.163,-1.7814;-4.8827,-.5905,1.0249;1.9472,-2.0462,2.4506;-.6594,-2.2641,-.9324;-.9949,-2.8778,-1.5931;1.8394,1.0108,-1.4116;1.9903,.027,-1.2495;.301,-2.1885,-1.0673;1.9164,1.513,-.5209;-4.3966,.0947,.5537;-5.0583,.6888,.1835;-.5434,1.2801,-2.1464;-1.1464,.9669,-1.431;1.9015,-1.3371,1.8017;1.1589,-.7523,2.052;2.0818,-1.5181,-.8143;2.8414,-2.0116,-1.1455;2.1044,-1.5563,.1829;-.0835,.5965,2.0317;-.7615,.4202,1.328;-.566,.824,2.8344;1.7828,2.1952,.818;2.5133,2.5545,1.3313;1.1545,1.7455,1.4227;-.9285,2.0447,-2.5855; 0.8071566 0.5028352 0.4974524 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= 2.21D-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 -688.660977558459 -688.660977558 1 6.864512937527e+02 -2.830874604880e+03 8.483518255548e+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. PT53.300S Tue Aug 1 12:29:21 2023 -19.31199 -19.28104 -19.27254 -19.27189 -19.27014 -19.26968 -19.26011 -19.25540 -19.25380 -1.21954 -1.17079 -1.16743 -1.16303 -1.15837 -1.15272 -1.14722 -1.14228 -1.13247 -0.72185 -0.71826 -0.69829 -0.69276 -0.68958 -0.68202 -0.67943 -0.67431 -0.67248 -0.66559 -0.58779 -0.57293 -0.56741 -0.54653 -0.53374 -0.52788 -0.52404 -0.51903 -0.50547 -0.48150 -0.47293 -0.46936 -0.46704 -0.46363 -0.45822 -0.45527 -0.44674 -0.13034 -0.10291 -0.09341 -0.08423 -0.07323 -0.06587 -0.05691 -0.02338 -0.01915 -0.01375 -0.00810 -0.00237 0.00104 0.00375 0.01131 0.01903 0.02038 0.02708 0.03805 0.04516 0.04916 0.05476 0.06486 0.07149 0.07335 0.08300 0.09034 0.09423 0.09919 0.10499 0.11258 0.11448 0.11987 0.13060 0.13389 0.13981 0.14245 0.14737 0.15277 0.15975 0.16595 0.16725 0.17546 0.18190 0.20531 0.20765 0.21094 0.23570 0.24259 0.27327 0.27635 0.28631 0.30417 0.32869 0.36283 0.36889 0.37964 0.38971 0.39302 0.39873 0.40489 0.40832 0.41871 0.42583 0.43785 0.45358 0.45607 0.46939 0.47797 0.49317 0.50546 0.51810 0.54097 0.56954 0.75630 0.78470 0.80311 0.81929 0.83153 0.84316 0.84441 0.85200 0.86663 0.87704 0.88431 0.89989 0.90820 0.91239 0.92242 0.93035 0.93575 0.94148 0.94657 0.95189 0.95865 0.96419 0.97001 0.98291 0.98677 1.01442 1.03321 1.08373 1.10945 1.11625 1.12356 1.12744 1.14192 1.15629 1.16800 1.16947 1.18689 1.19096 1.21145 1.22053 1.23940 1.27405 1.27801 1.28604 1.29987 1.30150 1.31281 1.32097 1.33450 1.34340 1.37292 1.38007 1.39252 1.40973 1.42328 1.42425 1.45230 1.45817 1.48329 1.50107 1.50608 1.51250 1.54150 1.55235 1.57378 1.58933 1.60896 1.63209 1.65462 1.69434 1.75943 1.76865 1.77708 1.84659 1.88390 1.89744 1.90133 1.90219 1.90908 1.91388 1.95051 2.01713 2.09731 2.12050 2.12837 2.13620 2.16974 2.17157 2.19944 2.21277 2.23735 2.24314 2.27188 2.27661 2.33162 2.34452 2.35764 2.36056 2.42646 2.43255 2.43631 2.52053 2.52914 2.54232 2.57590 2.59115 2.62992 2.63639 2.65183 2.68016 2.68661 2.70911 2.94456 2.94522 2.96841 2.97171 2.98693 2.99798 3.00017 3.00402 3.00650 3.00972 3.01551 3.02055 3.03136 3.03474 3.04505 3.08906 3.13684 3.14498 3.15629 3.16276 3.17744 3.18154 3.18520 3.19449 3.21564 3.22006 3.48780 3.55671 3.56578 3.57323 3.58618 3.59467 3.60361 3.60850 3.61973 3.69212 3.69867 3.73168 3.76137 3.77144 3.77363 3.78702 3.79414 3.79682 3.83823 4.80089 4.82469 4.83267 4.84392 4.85348 4.87994 4.88876 4.95744 4.96680 5.16786 5.23571 5.24828 5.25451 5.27197 5.33341 5.34328 5.36156 5.48428 5.50644 5.52471 5.52867 5.53673 5.54946 5.56329 5.59219 5.61354 5.67153 49.71913 49.72709 49.74717 49.75625 49.77284 49.78654 49.78737 49.80035 49.82996 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 -0.865070 0.520922 0.426518 0.478055 0.305642 0.314287 -0.648476 0.308662 -0.576018 0.432491 0.348436 0.464237 -0.623971 0.305407 -0.662169 0.373825 -0.656381 0.367783 -0.732436 0.326514 0.428462 -0.701800 0.377806 0.319705 -0.654033 0.318249 0.380373 0.322978 1.00000 -2.3286 -0.7023 1.4338 2.8234 -7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323 19.2628 -9.7656 -9.4972 -4.6432 0.4393 1.6323 -153.9291 -18.4515 32.3164 17.4049 -6.1744 18.3619 -1.3177 0.3697 -12.3936 17.6574 -393.6726 -619.9722 -562.6563 -37.5127 -110.3175 -13.3189 25.1834 28.0949 -23.0130 -226.0410 -319.1266 -109.6239 8.2009 65.4498 -26.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF61 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6609776 RMSD=1.160e-09 Dipole=-0.1522641,-1.0300039,-0.3870567 Quadrupole=-2.1182769,6.2192402,-4.1009633,-9.9030977,-3.1860557,5.3963131 PG=C01 [X(H19O9)] 0 0.8062920768 -1.4750906259 -0.3686069029 0 1.0921392015 -2.3527219777 -0.7000146662 0 0.4131921742 -1.60863818 0.526961822 0 1.5115159103 1.6183185127 0.5891610469 0 1.0717420125 -4.7339880582 -1.3290943343 0 -3.7291086423 0.3169046361 0.1673355057 0 -0.3230224227 -1.4277018613 2.0754970608 0 -0.0518637756 -1.8728660828 2.8842239978 0 0.7490409718 2.3146146466 0.6457796239 0 0.020451929 1.9750192211 1.2546844264 0 -0.6050545883 -0.5291697364 2.3191603905 0 0.3662846121 2.4409241396 -0.2970879462 0 1.5740602788 -3.9138606451 -1.3827371391 0 2.4555320193 -4.1566691829 -1.6858376098 0 2.4587069023 0.4897335211 0.4525640019 0 2.0422814762 -0.3112811757 0.0545866262 0 -2.8557345525 0.7161428756 0.1052260454 0 -2.3823814418 0.2826194505 -0.6323140805 0 -1.1877696632 1.2808446304 2.0566680682 0 -1.5606428204 1.7853165907 2.7893005703 0 -1.9232275852 1.0973568526 1.4071137665 0 -1.0738442899 -0.1946425355 -1.825300529 0 -0.3789931608 -0.7350153799 -1.3657166795 0 -1.3032033561 -0.6642256501 -2.6351242169 0 -0.1408917573 2.3801792863 -1.716608535 0 -0.6221720259 3.0840366422 -2.162865003 0 -0.5440865213 1.5164372901 -1.9489567693 0 3.3630035098 0.5780279333 0.1361954447 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:.8063,-1.4751,-.3686;1.0921,-2.3527,-.7;.4132,-1.6086,.527;1.5115,1.6183,.5892;1.0717,-4.734,-1.3291;-3.7291,.3169,.1673;-.323,-1.4277,2.0755;-.0519,-1.8729,2.8842;.749,2.3146,.6458;.0205,1.975,1.2547;-.6051,-.5292,2.3192;.3663,2.4409,-.2971;1.5741,-3.9139,-1.3827;2.4555,-4.1567,-1.6858;2.4587,.4897,.4526;2.0423,-.3113,.0546;-2.8557,.7161,.1052;-2.3824,.2826,-.6323;-1.1878,1.2808,2.0567;-1.5606,1.7853,2.7893;-1.9232,1.0974,1.4071;-1.0738,-.1946,-1.8253;-.379,-.735,-1.3657;-1.3032,-.6642,-2.6351;-.1409,2.3802,-1.7166;-.6222,3.084,-2.1629;-.5441,1.5164,-1.949;3.363,.578,.1362; 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/ CONF61 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 45 607.4347305502 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) -0.0242225359 0.000000 0.980702 0.000000 0.987120 1.587483 0.000000 3.314188 4.196071 3.409316 0.000000 3.407846 2.463044 3.694109 6.650181 0.000000 4.905950 5.578856 4.582107 5.416250 7.127341 0.000000 2.692813 3.249894 1.724155 3.853955 4.946528 4.276231 0.000000 3.387560 3.792858 2.417184 4.460924 5.215416 5.069389 0.962153 0.000000 3.923535 4.869590 3.939394 1.034119 7.327146 4.926822 4.147089 4.815296 0.000000 3.893055 4.868132 3.677829 1.671355 7.265804 4.241565 3.517132 4.179336 1.008431 0.000000 3.179742 3.914234 2.326812 3.476273 5.813941 3.886632 0.972766 1.559114 3.566635 2.792012 0.000000 3.941306 4.865003 4.132821 1.665434 7.282999 4.636744 4.590269 5.376279 1.025405 1.656703 4.075502 0.000000 2.750550 1.770738 3.210703 5.873440 0.963229 6.958858 4.662541 5.001624 6.602230 6.636912 5.468886 6.559013 0.000000 3.412617 2.466762 3.944629 6.278317 1.541245 7.854737 5.414357 5.691068 7.087035 7.223149 6.210149 7.058457 0.963233 0.000000 2.695428 3.357901 2.931353 1.479707 5.690804 6.196796 3.748131 4.218745 2.508083 2.965562 3.729475 2.957593 4.852069 5.114864 0.000000 1.749633 2.374800 2.135464 2.071434 4.734644 5.806572 3.305319 3.851083 2.986186 3.279512 3.490581 3.241493 3.906880 4.241092 0.986621 0.000000 4.293770 5.064785 4.033404 4.485643 6.869227 0.962305 3.859102 4.720963 3.980165 3.343422 3.393799 3.676702 6.578301 7.427096 5.330590 5.004870 0.000000 3.650579 4.361410 3.568754 4.294011 6.130483 1.566617 3.807676 4.737454 3.945673 3.492648 3.539646 3.510815 5.816099 6.650008 4.965480 4.516879 0.977738 0.000000 4.177729 5.099028 3.640356 3.090891 7.262712 3.310160 2.843302 3.452683 2.609698 1.607749 1.919534 3.049760 6.814850 7.539665 4.061502 4.120246 2.628521 3.107117 0.000000 5.119083 6.027930 4.531350 3.782415 8.148126 3.705830 3.516349 3.958248 3.195227 2.211537 2.547750 3.697116 7.727411 8.453622 4.826391 4.985524 3.166173 3.826330 0.964509 0.000000 4.149813 5.043359 3.681838 3.569021 7.103609 2.325374 3.063220 3.808685 3.033540 2.138087 2.283637 3.154575 6.717633 7.506309 4.525674 4.420277 1.646149 2.243632 0.998242 1.585937 0.000000 2.701188 3.258076 3.121506 3.974989 5.045336 3.358974 4.159374 5.102989 3.965542 3.923165 4.184284 3.369810 4.586921 5.307881 4.258633 3.641129 2.780575 1.833921 4.154482 5.044973 3.583185 0.000000 1.716636 2.285687 2.230024 3.596353 4.254146 3.831456 3.510684 4.411770 3.823457 3.790824 3.697539 3.432783 3.730920 4.454742 3.585902 2.838905 3.225489 2.363689 4.053459 5.001254 3.664811 0.992995 0.000000 3.200715 3.511885 3.719774 4.850636 4.889688 3.834242 4.871715 5.787043 4.883598 4.883471 5.005056 4.230314 4.517438 5.217892 5.001741 4.307132 3.438792 2.464222 5.080309 5.957425 4.452785 0.963809 1.571805 0.000000 4.192538 4.995416 4.609911 2.937253 7.227173 4.547708 5.377099 6.266098 2.525303 3.003126 4.996718 1.508627 6.532034 7.033687 3.877758 3.891958 3.668579 3.255722 4.067199 4.761593 3.818376 2.740789 3.143924 3.385711 0.000000 5.103481 5.885332 5.507118 3.778174 8.042762 4.768638 6.197499 7.097129 3.218807 3.650004 5.757092 2.207207 7.375812 7.882109 4.802363 4.852277 3.967362 3.645389 4.623404 5.204935 4.287702 3.326815 3.908931 3.838789 0.962388 0.000000 3.642838 4.382634 4.100323 3.267709 6.485595 4.007735 4.991298 5.923622 3.006979 3.285166 4.733397 2.100505 5.856218 6.422700 3.979722 3.747538 3.194347 2.575885 4.063848 4.853531 3.652515 1.795474 2.331623 2.408812 0.981123 1.584052 0.000000 3.317664 3.800706 3.692641 2.171495 5.967786 7.096986 4.622838 5.021938 3.179341 3.791471 4.662264 3.555058 5.067991 5.153704 0.962100 1.594314 6.220349 5.804078 4.989159 5.721783 5.461609 4.912240 4.240562 5.567485 4.354069 5.239025 4.527011 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:-1.7139,.0519,-.0519;-2.6764,.0492,.1364;-1.4684,-.8528,-.361;.8858,1.163,-1.7814;-4.8827,-.5905,1.0249;1.9472,-2.0462,2.4506;-.6594,-2.2641,-.9324;-.9949,-2.8778,-1.5931;1.8394,1.0108,-1.4116;1.9903,.027,-1.2495;.301,-2.1885,-1.0673;1.9164,1.513,-.5209;-4.3966,.0947,.5537;-5.0583,.6888,.1835;-.5434,1.2801,-2.1464;-1.1464,.9669,-1.431;1.9015,-1.3371,1.8017;1.1589,-.7523,2.052;2.0818,-1.5181,-.8143;2.8414,-2.0116,-1.1455;2.1044,-1.5563,.1829;-.0835,.5965,2.0317;-.7615,.4202,1.328;-.566,.824,2.8344;1.7828,2.1952,.818;2.5133,2.5545,1.3313;1.1545,1.7455,1.4227;-.9285,2.0447,-2.5855; 0.8071566 0.5028352 0.4974524 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= 2.21D-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 -688.660977558459 -688.660977558 1 6.864512937527e+02 -2.830874604880e+03 8.483518255548e+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. PT1317.400S Tue Aug 1 12:32:29 2023 -19.31199 -19.28104 -19.27254 -19.27189 -19.27014 -19.26968 -19.26011 -19.25540 -19.25380 -1.21954 -1.17079 -1.16743 -1.16303 -1.15837 -1.15272 -1.14722 -1.14228 -1.13247 -0.72185 -0.71826 -0.69829 -0.69276 -0.68958 -0.68202 -0.67943 -0.67431 -0.67248 -0.66559 -0.58779 -0.57293 -0.56741 -0.54653 -0.53374 -0.52788 -0.52404 -0.51903 -0.50547 -0.48150 -0.47293 -0.46936 -0.46704 -0.46363 -0.45822 -0.45527 -0.44674 -0.13034 -0.10291 -0.09341 -0.08423 -0.07323 -0.06587 -0.05691 -0.02338 -0.01915 -0.01375 -0.00810 -0.00237 0.00104 0.00375 0.01131 0.01903 0.02038 0.02708 0.03805 0.04516 0.04916 0.05476 0.06486 0.07149 0.07335 0.08300 0.09034 0.09423 0.09919 0.10499 0.11258 0.11448 0.11987 0.13060 0.13389 0.13981 0.14245 0.14737 0.15277 0.15975 0.16595 0.16725 0.17546 0.18190 0.20531 0.20765 0.21094 0.23570 0.24259 0.27327 0.27635 0.28631 0.30417 0.32869 0.36283 0.36889 0.37964 0.38971 0.39302 0.39873 0.40489 0.40832 0.41871 0.42583 0.43785 0.45358 0.45607 0.46939 0.47797 0.49317 0.50546 0.51810 0.54097 0.56954 0.75630 0.78470 0.80311 0.81929 0.83153 0.84316 0.84441 0.85200 0.86663 0.87704 0.88431 0.89989 0.90820 0.91239 0.92242 0.93035 0.93575 0.94148 0.94657 0.95189 0.95865 0.96419 0.97001 0.98291 0.98677 1.01442 1.03321 1.08373 1.10945 1.11625 1.12356 1.12744 1.14192 1.15629 1.16800 1.16947 1.18689 1.19096 1.21145 1.22053 1.23940 1.27405 1.27801 1.28604 1.29987 1.30150 1.31281 1.32097 1.33450 1.34340 1.37292 1.38007 1.39252 1.40973 1.42328 1.42425 1.45230 1.45817 1.48329 1.50107 1.50608 1.51250 1.54150 1.55235 1.57378 1.58933 1.60896 1.63209 1.65462 1.69434 1.75943 1.76865 1.77708 1.84659 1.88390 1.89744 1.90133 1.90219 1.90908 1.91388 1.95051 2.01713 2.09731 2.12050 2.12837 2.13620 2.16974 2.17157 2.19944 2.21277 2.23735 2.24314 2.27188 2.27661 2.33162 2.34452 2.35764 2.36056 2.42646 2.43255 2.43631 2.52053 2.52914 2.54232 2.57590 2.59115 2.62992 2.63639 2.65183 2.68016 2.68661 2.70911 2.94456 2.94522 2.96841 2.97171 2.98693 2.99798 3.00017 3.00402 3.00650 3.00972 3.01551 3.02055 3.03136 3.03474 3.04505 3.08906 3.13684 3.14498 3.15629 3.16276 3.17744 3.18154 3.18520 3.19449 3.21564 3.22006 3.48780 3.55671 3.56578 3.57323 3.58618 3.59467 3.60361 3.60850 3.61973 3.69212 3.69867 3.73168 3.76137 3.77144 3.77363 3.78702 3.79414 3.79682 3.83823 4.80089 4.82469 4.83267 4.84392 4.85348 4.87994 4.88876 4.95744 4.96680 5.16786 5.23571 5.24828 5.25451 5.27197 5.33341 5.34328 5.36156 5.48428 5.50644 5.52471 5.52867 5.53673 5.54946 5.56329 5.59219 5.61354 5.67153 49.71913 49.72709 49.74717 49.75625 49.77284 49.78654 49.78737 49.80035 49.82996 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 -0.865070 0.520922 0.426518 0.478055 0.305642 0.314287 -0.648476 0.308662 -0.576018 0.432491 0.348436 0.464237 -0.623971 0.305407 -0.662169 0.373825 -0.656381 0.367783 -0.732436 0.326514 0.428462 -0.701800 0.377806 0.319705 -0.654033 0.318249 0.380373 0.322978 1.00000 -2.3286 -0.7023 1.4338 2.8234 -7.9789 -37.0073 -36.7389 -4.6432 0.4393 1.6323 19.2628 -9.7656 -9.4972 -4.6432 0.4393 1.6323 -153.9291 -18.4515 32.3164 17.4049 -6.1744 18.3619 -1.3177 0.3697 -12.3936 17.6574 -393.6726 -619.9722 -562.6563 -37.5127 -110.3175 -13.3189 25.1834 28.0949 -23.0130 -226.0410 -319.1266 -109.6239 8.2009 65.4498 -26.4833 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF61 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6609776 RMSD=1.160e-09 Dipole=-0.1522641,-1.0300039,-0.3870567 Quadrupole=-2.1182769,6.2192402,-4.1009633,-9.9030977,-3.1860557,5.3963131 PG=C01 [X(H19O9)] 0 0.8062920768 -1.4750906259 -0.3686069029 0 1.0921392015 -2.3527219777 -0.7000146662 0 0.4131921742 -1.60863818 0.526961822 0 1.5115159103 1.6183185127 0.5891610469 0 1.0717420125 -4.7339880582 -1.3290943343 0 -3.7291086423 0.3169046361 0.1673355057 0 -0.3230224227 -1.4277018613 2.0754970608 0 -0.0518637756 -1.8728660828 2.8842239978 0 0.7490409718 2.3146146466 0.6457796239 0 0.020451929 1.9750192211 1.2546844264 0 -0.6050545883 -0.5291697364 2.3191603905 0 0.3662846121 2.4409241396 -0.2970879462 0 1.5740602788 -3.9138606451 -1.3827371391 0 2.4555320193 -4.1566691829 -1.6858376098 0 2.4587069023 0.4897335211 0.4525640019 0 2.0422814762 -0.3112811757 0.0545866262 0 -2.8557345525 0.7161428756 0.1052260454 0 -2.3823814418 0.2826194505 -0.6323140805 0 -1.1877696632 1.2808446304 2.0566680682 0 -1.5606428204 1.7853165907 2.7893005703 0 -1.9232275852 1.0973568526 1.4071137665 0 -1.0738442899 -0.1946425355 -1.825300529 0 -0.3789931608 -0.7350153799 -1.3657166795 0 -1.3032033561 -0.6642256501 -2.6351242169 0 -0.1408917573 2.3801792863 -1.716608535 0 -0.6221720259 3.0840366422 -2.162865003 0 -0.5440865213 1.5164372901 -1.9489567693 0 3.3630035098 0.5780279333 0.1361954447 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:.8063,-1.4751,-.3686;1.0921,-2.3527,-.7;.4132,-1.6086,.527;1.5115,1.6183,.5892;1.0717,-4.734,-1.3291;-3.7291,.3169,.1673;-.323,-1.4277,2.0755;-.0519,-1.8729,2.8842;.749,2.3146,.6458;.0205,1.975,1.2547;-.6051,-.5292,2.3192;.3663,2.4409,-.2971;1.5741,-3.9139,-1.3827;2.4555,-4.1567,-1.6858;2.4587,.4897,.4526;2.0423,-.3113,.0546;-2.8557,.7161,.1052;-2.3824,.2826,-.6323;-1.1878,1.2808,2.0567;-1.5606,1.7853,2.7893;-1.9232,1.0974,1.4071;-1.0738,-.1946,-1.8253;-.379,-.735,-1.3657;-1.3032,-.6642,-2.6351;-.1409,2.3802,-1.7166;-.6222,3.084,-2.1629;-.5441,1.5164,-1.949;3.363,.578,.1362; 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/ CONF61 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 45 607.4347305502 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) -0.0242225359 0.000000 0.980702 0.000000 0.987120 1.587483 0.000000 3.314188 4.196071 3.409316 0.000000 3.407846 2.463044 3.694109 6.650181 0.000000 4.905950 5.578856 4.582107 5.416250 7.127341 0.000000 2.692813 3.249894 1.724155 3.853955 4.946528 4.276231 0.000000 3.387560 3.792858 2.417184 4.460924 5.215416 5.069389 0.962153 0.000000 3.923535 4.869590 3.939394 1.034119 7.327146 4.926822 4.147089 4.815296 0.000000 3.893055 4.868132 3.677829 1.671355 7.265804 4.241565 3.517132 4.179336 1.008431 0.000000 3.179742 3.914234 2.326812 3.476273 5.813941 3.886632 0.972766 1.559114 3.566635 2.792012 0.000000 3.941306 4.865003 4.132821 1.665434 7.282999 4.636744 4.590269 5.376279 1.025405 1.656703 4.075502 0.000000 2.750550 1.770738 3.210703 5.873440 0.963229 6.958858 4.662541 5.001624 6.602230 6.636912 5.468886 6.559013 0.000000 3.412617 2.466762 3.944629 6.278317 1.541245 7.854737 5.414357 5.691068 7.087035 7.223149 6.210149 7.058457 0.963233 0.000000 2.695428 3.357901 2.931353 1.479707 5.690804 6.196796 3.748131 4.218745 2.508083 2.965562 3.729475 2.957593 4.852069 5.114864 0.000000 1.749633 2.374800 2.135464 2.071434 4.734644 5.806572 3.305319 3.851083 2.986186 3.279512 3.490581 3.241493 3.906880 4.241092 0.986621 0.000000 4.293770 5.064785 4.033404 4.485643 6.869227 0.962305 3.859102 4.720963 3.980165 3.343422 3.393799 3.676702 6.578301 7.427096 5.330590 5.004870 0.000000 3.650579 4.361410 3.568754 4.294011 6.130483 1.566617 3.807676 4.737454 3.945673 3.492648 3.539646 3.510815 5.816099 6.650008 4.965480 4.516879 0.977738 0.000000 4.177729 5.099028 3.640356 3.090891 7.262712 3.310160 2.843302 3.452683 2.609698 1.607749 1.919534 3.049760 6.814850 7.539665 4.061502 4.120246 2.628521 3.107117 0.000000 5.119083 6.027930 4.531350 3.782415 8.148126 3.705830 3.516349 3.958248 3.195227 2.211537 2.547750 3.697116 7.727411 8.453622 4.826391 4.985524 3.166173 3.826330 0.964509 0.000000 4.149813 5.043359 3.681838 3.569021 7.103609 2.325374 3.063220 3.808685 3.033540 2.138087 2.283637 3.154575 6.717633 7.506309 4.525674 4.420277 1.646149 2.243632 0.998242 1.585937 0.000000 2.701188 3.258076 3.121506 3.974989 5.045336 3.358974 4.159374 5.102989 3.965542 3.923165 4.184284 3.369810 4.586921 5.307881 4.258633 3.641129 2.780575 1.833921 4.154482 5.044973 3.583185 0.000000 1.716636 2.285687 2.230024 3.596353 4.254146 3.831456 3.510684 4.411770 3.823457 3.790824 3.697539 3.432783 3.730920 4.454742 3.585902 2.838905 3.225489 2.363689 4.053459 5.001254 3.664811 0.992995 0.000000 3.200715 3.511885 3.719774 4.850636 4.889688 3.834242 4.871715 5.787043 4.883598 4.883471 5.005056 4.230314 4.517438 5.217892 5.001741 4.307132 3.438792 2.464222 5.080309 5.957425 4.452785 0.963809 1.571805 0.000000 4.192538 4.995416 4.609911 2.937253 7.227173 4.547708 5.377099 6.266098 2.525303 3.003126 4.996718 1.508627 6.532034 7.033687 3.877758 3.891958 3.668579 3.255722 4.067199 4.761593 3.818376 2.740789 3.143924 3.385711 0.000000 5.103481 5.885332 5.507118 3.778174 8.042762 4.768638 6.197499 7.097129 3.218807 3.650004 5.757092 2.207207 7.375812 7.882109 4.802363 4.852277 3.967362 3.645389 4.623404 5.204935 4.287702 3.326815 3.908931 3.838789 0.962388 0.000000 3.642838 4.382634 4.100323 3.267709 6.485595 4.007735 4.991298 5.923622 3.006979 3.285166 4.733397 2.100505 5.856218 6.422700 3.979722 3.747538 3.194347 2.575885 4.063848 4.853531 3.652515 1.795474 2.331623 2.408812 0.981123 1.584052 0.000000 3.317664 3.800706 3.692641 2.171495 5.967786 7.096986 4.622838 5.021938 3.179341 3.791471 4.662264 3.555058 5.067991 5.153704 0.962100 1.594314 6.220349 5.804078 4.989159 5.721783 5.461609 4.912240 4.240562 5.567485 4.354069 5.239025 4.527011 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:-1.7139,.0519,-.0519;-2.6764,.0492,.1364;-1.4684,-.8528,-.361;.8858,1.163,-1.7814;-4.8827,-.5905,1.0249;1.9472,-2.0462,2.4506;-.6594,-2.2641,-.9324;-.9949,-2.8778,-1.5931;1.8394,1.0108,-1.4116;1.9903,.027,-1.2495;.301,-2.1885,-1.0673;1.9164,1.513,-.5209;-4.3966,.0947,.5537;-5.0583,.6888,.1835;-.5434,1.2801,-2.1464;-1.1464,.9669,-1.431;1.9015,-1.3371,1.8017;1.1589,-.7523,2.052;2.0818,-1.5181,-.8143;2.8414,-2.0116,-1.1455;2.1044,-1.5563,.1829;-.0835,.5965,2.0317;-.7615,.4202,1.328;-.566,.824,2.8344;1.7828,2.1952,.818;2.5133,2.5545,1.3313;1.1545,1.7455,1.4227;-.9285,2.0447,-2.5855; 0.8071566 0.5028352 0.4974524 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= 1.30D-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 -688.669008522727 -688.687580812197 -0.018572289470 -688.687661311181 -0.000080498983 -688.687700649564 -0.000039338384 -688.687712228664 -0.000011579100 -688.687712360825 -0.000000132161 -688.687712422497 -0.000000061671 -688.687712423497 -0.000000001001 -688.687712423587 -0.000000000089 -688.687712424 9 6.863854948519e+02 -2.830895937494e+03 8.484122222038e+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. PT1280.400S Tue Aug 1 12:35:09 2023 -19.31230 -19.28041 -19.27211 -19.27180 -19.27007 -19.26926 -19.25969 -19.25523 -19.25382 -1.21889 -1.16953 -1.16632 -1.16216 -1.15681 -1.15175 -1.14613 -1.14101 -1.13152 -0.72109 -0.71763 -0.69694 -0.69165 -0.68877 -0.68077 -0.67746 -0.67294 -0.67153 -0.66463 -0.58792 -0.57277 -0.56719 -0.54645 -0.53400 -0.52817 -0.52444 -0.51935 -0.50580 -0.48149 -0.47303 -0.47026 -0.46804 -0.46381 -0.45850 -0.45573 -0.44753 -0.13120 -0.10330 -0.09456 -0.08551 -0.07407 -0.06707 -0.05777 -0.02485 -0.01976 -0.01464 -0.00861 -0.00317 0.00048 0.00192 0.01020 0.01832 0.01975 0.02561 0.03674 0.04299 0.04688 0.05228 0.06272 0.06801 0.07174 0.07957 0.08776 0.09034 0.09549 0.10302 0.10694 0.11102 0.11743 0.12510 0.13024 0.13637 0.13941 0.14260 0.14856 0.15653 0.16068 0.16419 0.17176 0.17820 0.19816 0.19982 0.20133 0.22441 0.22837 0.26115 0.26691 0.27439 0.29199 0.31574 0.33994 0.34777 0.35217 0.35746 0.35961 0.37008 0.37748 0.38176 0.38452 0.39481 0.40545 0.40974 0.41885 0.42531 0.43070 0.44379 0.45605 0.45839 0.46316 0.47032 0.48585 0.49830 0.50107 0.50566 0.51305 0.51904 0.53360 0.55494 0.57904 0.58517 0.59423 0.60648 0.61336 0.62623 0.63544 0.64963 0.66086 0.67234 0.67564 0.68798 0.69508 0.70234 0.71310 0.71422 0.73137 0.73976 0.74628 0.75059 0.75482 0.75938 0.76870 0.78796 0.79312 0.79830 0.80478 0.81246 0.81466 0.81895 0.83158 0.83600 0.83744 0.84750 0.85491 0.87109 0.88088 0.89381 0.89568 0.90284 0.90959 0.91218 0.92087 0.93280 0.93740 0.95428 0.95586 0.96482 0.97537 0.97783 0.99244 1.00018 1.00385 1.01124 1.02079 1.02498 1.03364 1.03920 1.05619 1.06499 1.07299 1.07966 1.08194 1.08790 1.10378 1.10577 1.11837 1.13594 1.14597 1.15569 1.16574 1.17094 1.18467 1.18680 1.19412 1.21013 1.21590 1.22528 1.23599 1.25348 1.26309 1.28147 1.29468 1.30328 1.31471 1.32368 1.33586 1.35651 1.36254 1.37734 1.38830 1.39768 1.40068 1.40557 1.42493 1.42984 1.43963 1.46463 1.47040 1.48108 1.49909 1.50741 1.53839 1.54493 1.55772 1.58043 1.59024 1.59265 1.63119 1.64334 1.65648 1.66695 1.67836 1.71940 1.75526 1.77864 1.80157 1.87604 1.92039 1.94935 2.00182 2.04464 2.06405 2.07478 2.09180 2.09795 2.12573 2.14905 2.16639 2.18226 2.55833 2.59199 2.59407 2.60766 2.61676 2.61845 2.63123 2.63603 2.65020 2.67760 2.69264 2.70089 2.75031 2.76466 2.79906 2.82064 2.85344 2.86612 2.92194 2.93850 2.96542 2.98303 2.98519 3.01031 3.02514 3.04018 3.05791 3.07873 3.09485 3.10315 3.11068 3.12996 3.15094 3.15492 3.17033 3.17115 3.18031 3.19087 3.20722 3.20940 3.21815 3.22969 3.24697 3.26420 3.27107 3.27747 3.29103 3.30283 3.31857 3.32045 3.32634 3.33905 3.35205 3.35705 3.36969 3.37678 3.38638 3.40242 3.40852 3.42206 3.42923 3.44355 3.45043 3.49205 3.56299 3.64554 3.65923 3.67305 3.71032 3.71337 3.73684 3.74484 3.79628 3.83074 3.86043 3.86171 3.87105 3.87501 3.88273 3.90144 3.91599 3.93673 3.95343 3.97582 3.98702 3.99864 4.00371 4.02322 4.03814 4.05591 4.07654 4.10115 4.11654 4.20079 4.21134 4.22229 4.22684 4.25104 4.26382 4.28232 4.31950 4.33452 4.44416 4.48371 4.50424 4.50919 4.51662 4.52000 4.53072 4.55889 4.62316 4.65695 4.66891 4.70389 4.72174 4.72875 4.73159 4.75288 4.75537 4.77015 4.79449 4.87167 4.90583 4.95171 4.96036 4.96771 4.98461 4.98933 5.02140 5.02756 5.04333 5.06093 5.06397 5.06822 5.08980 5.09293 5.10073 5.10555 5.11580 5.12995 5.14192 5.14622 5.15333 5.16184 5.16652 5.18188 5.20436 5.22009 5.23282 5.24311 5.26654 5.27156 5.27740 5.29625 5.30749 5.31809 5.32307 5.32831 5.33143 5.34795 5.36893 5.38258 5.39113 5.39786 5.41567 5.42991 5.43588 5.44424 5.45147 5.45253 5.45583 5.46706 5.47218 5.48322 5.49425 5.50679 5.52600 5.54233 5.57792 5.59775 5.61010 5.63054 5.65692 5.66341 5.66910 5.67585 5.67969 5.69468 5.71627 5.74475 5.76735 5.80653 6.56914 6.61941 6.78339 6.80561 6.81319 6.84056 6.85254 6.85947 6.86764 6.87822 6.88168 6.88614 6.89682 6.90184 6.91017 6.93786 6.96450 6.96760 7.01790 14.19967 14.21005 14.22823 14.22844 14.23251 14.23679 14.23955 14.25489 14.25888 14.26325 14.26748 14.27421 14.27674 14.28688 14.28902 14.29584 14.30959 14.32270 14.32880 14.32976 14.33920 14.34821 14.35958 14.36876 14.37913 14.38577 14.40672 14.53000 14.53145 14.54121 14.55115 14.55200 14.56126 14.56908 14.58253 14.71517 14.74283 14.87639 14.89927 14.90726 14.91011 14.92393 14.94291 14.95956 14.96235 49.83096 49.84657 49.86669 49.87632 49.89037 49.90324 49.91780 49.92593 49.95978 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 -0.903572 0.487141 0.464144 0.549147 0.251477 0.252901 -0.593929 0.248786 -0.710141 0.506371 0.343463 0.529216 -0.507709 0.248974 -0.643107 0.412771 -0.618489 0.374296 -0.752184 0.281998 0.482415 -0.709891 0.450917 0.275119 -0.617133 0.253759 0.389254 0.254004 1.00000 -2.1250 -0.5840 1.2928 2.5550 -8.5671 -36.8135 -36.5426 -4.3560 0.2469 1.4424 18.7407 -9.5058 -9.2349 -4.3560 0.2469 1.4424 -146.9717 -17.2362 30.3471 17.4679 -5.7173 17.7446 -0.6908 0.8527 -12.2440 17.0338 -425.5171 -617.0527 -560.1535 -37.2898 -107.5184 -10.0428 23.9023 26.5555 -23.9303 -225.3065 -317.5776 -111.2794 7.0147 63.9318 -26.0232 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-175 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF61 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6877124 RMSD=6.509e-09 Dipole=-0.1221206,-0.9287416,-0.3646499 Quadrupole=-2.1160432,6.2060313,-4.089988,-9.4826512,-3.0777739,5.2942696 PG=C01 [X(H19O9)] 0 0.8062920768 -1.4750906259 -0.3686069029 0 1.0921392015 -2.3527219777 -0.7000146662 0 0.4131921742 -1.60863818 0.526961822 0 1.5115159103 1.6183185127 0.5891610469 0 1.0717420125 -4.7339880582 -1.3290943343 0 -3.7291086423 0.3169046361 0.1673355057 0 -0.3230224227 -1.4277018613 2.0754970608 0 -0.0518637756 -1.8728660828 2.8842239978 0 0.7490409718 2.3146146466 0.6457796239 0 0.020451929 1.9750192211 1.2546844264 0 -0.6050545883 -0.5291697364 2.3191603905 0 0.3662846121 2.4409241396 -0.2970879462 0 1.5740602788 -3.9138606451 -1.3827371391 0 2.4555320193 -4.1566691829 -1.6858376098 0 2.4587069023 0.4897335211 0.4525640019 0 2.0422814762 -0.3112811757 0.0545866262 0 -2.8557345525 0.7161428756 0.1052260454 0 -2.3823814418 0.2826194505 -0.6323140805 0 -1.1877696632 1.2808446304 2.0566680682 0 -1.5606428204 1.7853165907 2.7893005703 0 -1.9232275852 1.0973568526 1.4071137665 0 -1.0738442899 -0.1946425355 -1.825300529 0 -0.3789931608 -0.7350153799 -1.3657166795 0 -1.3032033561 -0.6642256501 -2.6351242169 0 -0.1408917573 2.3801792863 -1.716608535 0 -0.6221720259 3.0840366422 -2.162865003 0 -0.5440865213 1.5164372901 -1.9489567693 0 3.3630035098 0.5780279333 0.1361954447