Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization basicity/ CONF46 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0193,-.035,.1986;-3.1045,.9527,.129;-3.8975,-.3858,.3696;1.764,.356,.3895;4.6121,-1.1357,2.3453;-.1849,-1.8023,-1.122;-2.9535,2.553,-.1936;-2.0948,2.7048,-.61;.99,1.0494,.7723;.2786,.4687,1.2297;-3.0689,3.2342,.4725;.5575,1.4928,-.0034;4.4886,-1.4679,1.453;5.3679,-1.5928,1.0883;2.5486,-.5634,-.122;3.2862,-.8707,.4598;.4097,-2.2543,-.4973;.422,-3.1828,-.7408;-.7267,-.5707,1.7112;-1.6254,-.4108,1.3697;-.4538,-1.4179,1.3354;-1.4019,-.579,-1.8679;-1.8313,-.7951,-2.7003;-2.1143,-.4893,-1.1911;-.3343,1.9162,-1.3761;.1378,2.3754,-2.0763;-.6555,1.0676,-1.7465;1.9743,-1.3294,-.3237; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228796/Gau-24406.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228796/" 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/ CONF46 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 4 4 5 6 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 22 8 11 10 12 19 25 14 16 16 28 18 28 20 21 23 24 27 26 27 0.9938 0.961 1.859 1.7195 1.6395 1.1074 1.3125 0.96 0.9737 1.8799 0.9664 0.9597 1.0259 0.9926 1.5241 1.6908 0.9601 1.67 0.9884 0.9784 0.9599 1.8259 0.9746 0.9662 0.9612 0.9867 1.8119 0.9613 0.98 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 20 17 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 1 6 6 6 23 23 24 1 12 12 26 22 15 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 27 28 3 20 24 20 24 24 22 8 11 11 10 12 12 14 16 16 16 28 28 18 28 28 20 21 21 19 23 24 27 24 27 27 22 26 27 27 25 17 107.2699 108.0189 104.5435 119.9589 121.8914 93.5015 162.1767 108.6574 123.0407 107.1226 106.522 108.3032 107.4075 106.2786 121.4406 118.6826 115.7499 106.1336 108.426 107.1084 110.43 120.2074 112.6835 106.7885 105.5418 160.9702 119.1121 104.7351 107.3418 106.9682 116.5113 99.7239 163.4051 116.8666 105.2368 107.4191 161.2977 156.8147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 9 9 13 1 9 9 9 13 2 4 10 12 16 2 4 10 12 16 7 15 19 25 15 7 15 19 25 15 4 6 5 1 21 4 6 5 1 21 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3836 177.6154 170.4971 177.7603 172.2026 180.5315 190.431 188.5308 182.5054 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 3 3 20 20 24 24 2 3 24 2 3 20 10 10 12 12 22 22 17 17 17 4 4 12 12 4 4 10 10 5 5 14 14 4 16 6 18 10 21 6 23 27 6 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 15 15 17 17 19 19 22 22 22 22 22 22 25 25 7 7 7 7 7 7 20 20 20 24 24 24 15 15 15 15 17 17 22 22 22 19 19 19 19 25 25 25 25 15 15 15 15 28 28 28 28 20 20 24 24 24 27 27 27 27 27 8 11 8 11 8 11 19 19 19 22 22 22 16 28 16 28 18 28 23 24 27 20 21 20 21 26 27 26 27 4 28 4 28 17 17 15 15 1 1 1 1 1 25 25 25 22 22 -163.1268 72.6826 62.5638 -61.6268 -33.2149 -157.4055 -85.2264 151.5559 21.3004 60.4109 -178.0787 -49.225 -87.8898 31.328 158.8584 -81.9237 151.4567 -75.9791 -167.1963 -47.7337 57.6385 -127.3916 -14.0749 -14.2198 99.0969 -58.8801 58.4901 -169.9088 -52.5386 -0.3979 -118.4527 -136.7925 105.1527 6.5129 131.4774 58.3492 -176.1923 46.5468 -69.6323 79.1917 -153.4924 -31.7716 -74.6669 148.835 34.2295 48.5502 173.7445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 605.1716229217 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= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 35 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00067 0.00090 0.00227 0.00341 0.00426 0.00482 0.00634 0.00695 0.00748 0.00862 0.00950 0.01124 0.01220 0.01795 0.02002 0.02139 0.02421 0.02769 0.03111 0.03358 0.03739 0.03825 0.04094 0.04187 0.04551 0.04794 0.05072 0.05555 0.05909 0.06163 0.06579 0.06843 0.07016 0.07174 0.08251 0.08550 0.08807 0.09145 0.09314 0.10006 0.10272 0.11003 0.11752 0.12151 0.12628 0.13188 0.13716 0.14209 0.15016 0.15242 0.15848 0.16741 0.17181 0.18135 0.18531 0.19192 0.19567 0.30945 0.39694 0.46918 0.47765 0.49009 0.49671 0.49831 0.50994 0.51433 0.52449 0.54555 0.54910 0.55200 0.55209 0.55327 0.55460 0.55639 0.56019 0.59935 0.97842 -8.29656184e-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 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 1.86773 1.82102 3.55849 3.32807 3.21748 2.00693 2.66784 1.82000 1.84791 3.56768 1.83390 1.81752 1.95856 1.87457 2.83936 3.24596 1.82024 3.25730 1.85760 1.84019 1.82131 3.63225 1.84437 1.84021 1.82278 1.86615 3.45964 1.82233 1.85729 1.88054 1.78094 1.84730 2.11655 2.17930 1.60665 2.77714 2.01713 2.33389 1.89390 1.84176 1.87397 1.87073 1.86084 2.21642 2.16277 2.14032 1.90883 1.91382 1.86841 1.96247 2.08909 2.00755 1.86071 1.84646 2.75651 2.04939 1.84409 1.86799 1.86279 2.02602 1.78656 2.82829 2.07994 1.86825 1.87728 2.80347 2.63583 2.80969 2.96563 3.04137 2.95798 3.15302 3.03144 3.13115 3.32906 3.30138 3.17033 -2.65569 0.19356 1.35073 -2.08320 -0.26464 2.58461 -1.46973 2.72579 0.39213 1.06972 -3.01918 -0.73022 -1.81383 0.44840 2.52260 -1.49836 2.57142 -1.38319 -2.92698 -0.85297 1.04185 -2.34496 -0.34501 -0.39997 1.59997 -1.02469 1.07333 -2.93140 -0.83338 0.64245 -1.63893 -2.15111 1.85069 0.25075 2.64351 0.97104 -3.09689 0.87962 -1.16907 1.26602 -2.82312 -0.68678 -1.31065 2.64553 0.62425 0.81430 3.06889 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00038 0.00018 0.00015 -0.00002 0.00010 0.00000 0.00000 -0.00007 0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00021 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00023 0.00010 0.00003 0.00008 -0.00002 0.00003 -0.00026 -0.00043 -0.00008 -0.00004 0.00009 0.00001 0.00002 0.00008 -0.00004 0.00006 0.00001 0.00006 0.00003 -0.00000 0.00009 0.00013 -0.00003 0.00000 -0.00019 -0.00011 0.00001 0.00017 -0.00002 -0.00001 -0.00004 0.00002 0.00008 -0.00014 0.00001 -0.00001 0.00009 -0.00027 -0.00004 0.00003 0.00005 -0.00014 0.00026 0.00005 0.00003 0.00003 -0.00017 0.00079 -0.00268 0.00106 -0.00242 0.00112 -0.00236 -0.00010 0.00008 -0.00002 0.00019 0.00035 0.00042 -0.00012 0.00004 -0.00013 0.00003 0.00039 0.00054 -0.00051 -0.00060 -0.00056 -0.00005 -0.00001 0.00003 0.00007 -0.00012 -0.00018 -0.00011 -0.00017 0.00012 0.00005 -0.00009 -0.00017 -0.00005 0.00011 -0.00004 0.00009 -0.00003 -0.00008 -0.00028 -0.00042 -0.00046 -0.00024 -0.00024 -0.00019 0.00036 0.00038 -0.00002 -0.00001 0.00010 0.00030 0.00014 -0.00007 0.00005 -0.00001 -0.00000 -0.00025 -0.00002 -0.00002 0.00005 -0.00001 -0.00029 0.00000 -0.00001 -0.00006 0.00000 -0.00000 -0.00001 0.00008 -0.00001 -0.00001 -0.00001 -0.00005 -0.00008 -0.00001 -0.00000 0.00004 0.00017 -0.00003 0.00010 -0.00018 -0.00004 0.00002 -0.00004 -0.00001 0.00016 0.00006 0.00007 0.00003 -0.00001 -0.00015 -0.00006 0.00000 -0.00001 -0.00008 -0.00000 -0.00002 0.00004 -0.00002 -0.00003 0.00007 -0.00014 -0.00011 -0.00001 0.00021 0.00003 0.00006 -0.00021 0.00006 0.00013 -0.00005 -0.00002 0.00001 -0.00001 0.00007 0.00004 -0.00006 -0.00021 0.00019 0.00001 0.00011 -0.00007 -0.00004 0.00019 -0.00035 0.00009 -0.00064 -0.00020 -0.00062 -0.00018 -0.00029 -0.00053 -0.00031 0.00044 0.00031 0.00028 0.00045 0.00026 0.00036 0.00017 0.00024 0.00028 -0.00032 -0.00036 -0.00052 -0.00018 -0.00011 -0.00006 0.00002 -0.00015 -0.00012 -0.00023 -0.00019 -0.00107 -0.00108 -0.00019 -0.00020 -0.00091 -0.00098 0.00077 0.00078 0.00028 0.00029 -0.00020 -0.00032 -0.00035 0.00025 0.00015 0.00023 0.00006 0.00017 -0.00002 -0.00001 0.00048 0.00048 0.00029 -0.00010 0.00015 -0.00001 -0.00000 -0.00032 -0.00001 -0.00001 0.00008 -0.00001 -0.00034 -0.00003 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00013 -0.00003 0.00000 -0.00000 -0.00005 -0.00007 -0.00000 -0.00000 0.00003 -0.00006 0.00008 0.00013 -0.00010 -0.00006 0.00005 -0.00030 -0.00044 0.00007 0.00002 0.00015 0.00003 0.00001 -0.00007 -0.00010 0.00007 0.00001 -0.00001 0.00003 -0.00003 0.00013 0.00012 -0.00006 0.00007 -0.00033 -0.00022 -0.00000 0.00038 0.00001 0.00005 -0.00025 0.00008 0.00021 -0.00019 -0.00001 -0.00001 0.00008 -0.00020 0.00000 -0.00003 -0.00016 0.00005 0.00027 0.00016 -0.00005 -0.00001 0.00001 0.00045 -0.00259 0.00042 -0.00262 0.00050 -0.00254 -0.00039 -0.00044 -0.00033 0.00062 0.00065 0.00070 0.00033 0.00030 0.00023 0.00020 0.00063 0.00082 -0.00083 -0.00096 -0.00108 -0.00024 -0.00012 -0.00003 0.00008 -0.00027 -0.00030 -0.00033 -0.00036 -0.00094 -0.00103 -0.00028 -0.00037 -0.00095 -0.00087 0.00073 0.00087 0.00025 0.00021 -0.00048 -0.00074 -0.00080 0.00001 -0.00009 0.00004 0.00042 0.00055 1.86771 1.82102 3.55897 3.32855 3.21777 2.00683 2.66799 1.82000 1.84791 3.56736 1.83389 1.81752 1.95864 1.87456 2.83902 3.24594 1.82024 3.25726 1.85759 1.84019 1.82131 3.63212 1.84434 1.84021 1.82278 1.86610 3.45957 1.82233 1.85729 1.88056 1.78088 1.84738 2.11667 2.17919 1.60658 2.77719 2.01683 2.33345 1.89398 1.84178 1.87412 1.87077 1.86085 2.21634 2.16268 2.14039 1.90884 1.91380 1.86844 1.96244 2.08922 2.00767 1.86065 1.84653 2.75618 2.04917 1.84409 1.86837 1.86280 2.02607 1.78631 2.82837 2.08015 1.86806 1.87727 2.80346 2.63591 2.80949 2.96563 3.04135 2.95782 3.15307 3.03170 3.13131 3.32901 3.30137 3.17034 -2.65525 0.19097 1.35115 -2.08582 -0.26414 2.58207 -1.47011 2.72534 0.39180 1.07035 -3.01853 -0.72952 -1.81350 0.44870 2.52283 -1.49816 2.57205 -1.38237 -2.92781 -0.85393 1.04076 -2.34519 -0.34513 -0.40001 1.60006 -1.02496 1.07303 -2.93173 -0.83374 0.64151 -1.63996 -2.15139 1.85032 0.24980 2.64264 0.97176 -3.09602 0.87987 -1.16886 1.26554 -2.82386 -0.68758 -1.31064 2.64544 0.62429 0.81472 3.06944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001682 0.000405 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.106480e-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 4 4 5 6 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 22 8 11 10 12 19 25 14 16 16 28 18 28 20 21 23 24 27 26 27 0.9884 0.9636 1.8831 1.7611 1.7026 1.062 1.4118 0.9631 0.9779 1.8879 0.9705 0.9618 1.0364 0.992 1.5025 1.7177 0.9632 1.7237 0.983 0.9738 0.9638 1.9221 0.976 0.9738 0.9646 0.9875 1.8308 0.9643 0.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 20 17 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 1 6 6 6 23 23 24 1 12 12 26 22 15 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 27 28 3 20 24 20 24 24 22 8 11 11 10 12 12 14 16 16 16 28 28 18 28 28 20 21 21 19 23 24 27 24 27 27 22 26 27 27 25 17 107.7469 102.0402 105.8426 121.2692 124.8645 92.0541 159.1183 115.5731 133.7223 108.5127 105.5253 107.3706 107.1852 106.6183 126.9914 123.9177 122.6315 109.3681 109.6535 107.0519 112.4412 119.6958 115.0242 106.6108 105.7945 157.9366 117.4215 105.6588 107.0278 106.7303 116.0822 102.3621 162.049 119.1718 107.0428 107.56 160.6272 151.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 9 9 13 1 9 9 9 2 4 10 12 16 2 4 10 12 7 15 19 25 15 7 15 19 25 4 6 5 1 21 4 6 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 160.9833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.9179 174.2579 169.4797 180.6548 173.6884 179.4018 190.7409 189.1549 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 3 3 20 20 24 24 2 3 24 2 3 20 10 10 12 12 22 22 17 17 17 4 4 12 12 4 4 10 10 5 5 14 14 4 16 6 18 10 21 6 23 27 6 23 24 12 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 15 15 17 17 19 19 22 22 22 22 22 22 25 7 7 7 7 7 7 20 20 20 24 24 24 15 15 15 15 17 17 22 22 22 19 19 19 19 25 25 25 25 15 15 15 15 28 28 28 28 20 20 24 24 24 27 27 27 27 8 11 8 11 8 11 19 19 19 22 22 22 16 28 16 28 18 28 23 24 27 20 21 20 21 26 27 26 27 4 28 4 28 17 17 15 15 1 1 1 1 1 25 25 25 22 -152.1601 11.0901 77.3913 -119.3585 -15.163 148.0872 -84.2092 156.1762 22.4671 61.2907 -172.9865 -41.8387 -103.9247 25.6915 144.5342 -85.8496 147.3314 -79.251 -167.7033 -48.8717 59.6936 -134.3561 -19.7676 -22.9167 91.6717 -58.7104 61.4971 -167.9569 -47.7494 36.8099 -93.9035 -123.2497 106.0369 14.367 151.462 55.6363 -177.4387 50.3985 -66.9828 72.5374 -161.7527 -39.3496 -75.0945 151.5776 35.7668 46.6558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253136342 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:-3.0193,-.035,.1986;-3.1045,.9527,.129;-3.8975,-.3858,.3696;1.764,.356,.3895;4.6121,-1.1357,2.3453;-.1849,-1.8023,-1.122;-2.9535,2.553,-.1936;-2.0948,2.7048,-.61;.99,1.0494,.7723;.2786,.4687,1.2297;-3.0689,3.2342,.4725;.5575,1.4927,-.0034;4.4886,-1.4679,1.453;5.3679,-1.5928,1.0883;2.5486,-.5634,-.122;3.2862,-.8707,.4598;.4097,-2.2543,-.4973;.422,-3.1828,-.7408;-.7267,-.5707,1.7112;-1.6254,-.4108,1.3697;-.4538,-1.4179,1.3353;-1.4019,-.579,-1.8679;-1.8313,-.7951,-2.7003;-2.1143,-.4893,-1.1911;-.3344,1.9162,-1.3761;.1377,2.3754,-2.0763;-.6555,1.0676,-1.7465;1.9743,-1.3294,-.3237; 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1.1454649 0.4157181 0.3838109 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 -2.18834501e-01 3.53731124e-01 -7.45139487e-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 0.002180729 -0.000742981 0.000558720 -0.001248191 0.000383898 0.000238895 -0.002707249 -0.001356613 0.000686942 -0.001424378 0.001109555 0.000545321 0.000538295 0.000649839 0.004021261 -0.002845862 0.001141122 -0.002781453 -0.000467315 -0.002072727 -0.000216817 0.004204729 0.000841548 -0.002201370 -0.000099927 0.001661558 0.000952207 0.000932253 0.001324311 -0.000841496 -0.001285892 0.003171138 0.001914158 0.000345610 0.000046705 0.000837185 -0.002498906 0.000330362 -0.001681239 0.003792298 -0.001144408 -0.001343787 0.001510008 -0.000919400 -0.000411465 0.000231955 -0.000238581 -0.000652475 0.001894475 0.003092444 0.003898424 -0.000024007 -0.003613802 -0.000732828 0.000630020 0.001108697 0.001536612 -0.002718551 -0.000222835 -0.000560490 0.000936364 -0.003424247 -0.001614034 0.003656760 0.000478737 0.001690102 -0.001196024 -0.000917756 -0.002886334 -0.002026737 -0.000282889 0.000670950 -0.002170299 0.001380480 0.003187284 0.001137209 0.001947522 -0.002478976 -0.000658667 -0.002330008 -0.001986770 -0.000618699 -0.001401668 -0.000348526 0.004204729 0.001815902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660563603028 -688.660564778406 -0.000001175378 -688.660564783695 -0.000000005288 -688.660564791073 -0.000000007378 -688.660564791969 -0.000000000896 -688.660564791985 -0.000000000016 -688.660564791991 -0.000000000005 -688.660564792 7 6.864479777486e+02 -2.822788083355e+03 8.442394253883e+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) PT14221.400S Tue Aug 1 12:23:00 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 -0.758674 0.426685 0.334569 0.479415 0.301250 0.344144 -0.608952 0.337363 -0.617844 0.420104 0.305176 0.426437 -0.600151 0.307601 -0.718412 0.491553 -0.678306 0.331433 -0.580611 0.364261 0.300543 -0.664775 0.323593 0.370761 -0.664568 0.315284 0.341602 0.370519 1.00000 -19.30255 -19.28874 -19.28613 -19.27457 -19.27341 -19.26447 -19.26058 -19.25768 -19.25715 -1.21112 -1.18132 -1.17194 -1.16323 -1.16027 -1.15622 -1.14766 -1.14375 -1.13916 -0.71325 -0.70600 -0.70110 -0.69511 -0.69096 -0.68559 -0.67766 -0.67466 -0.67403 -0.66683 -0.58282 -0.58001 -0.55810 -0.55131 -0.54742 -0.54046 -0.52975 -0.51292 -0.50232 -0.48678 -0.48289 -0.47339 -0.47076 -0.45925 -0.45606 -0.45383 -0.45362 -0.13587 -0.10133 -0.09565 -0.08796 -0.07852 -0.06194 -0.04299 -0.02920 -0.01704 -0.01421 -0.00842 -0.00536 0.00157 0.00674 0.01496 0.01887 0.02142 0.02826 0.04074 0.04766 0.05235 0.05914 0.06395 0.06732 0.07732 0.07909 0.08742 0.09348 0.09818 0.10180 0.10713 0.11602 0.12182 0.12327 0.12702 0.13158 0.13928 0.14031 0.14536 0.15814 0.16043 0.16470 0.18035 0.18704 0.19072 0.20651 0.22586 0.23030 0.24385 0.26718 0.28839 0.31157 0.31859 0.33053 0.34444 0.37144 0.37823 0.38684 0.39335 0.40282 0.40781 0.41481 0.42455 0.43425 0.43964 0.45233 0.46242 0.47962 0.48454 0.50750 0.51749 0.52692 0.53736 0.55938 0.76631 0.77234 0.77969 0.79585 0.81208 0.82665 0.83039 0.85358 0.85742 0.86033 0.87124 0.87930 0.88865 0.90111 0.90304 0.91158 0.91673 0.92286 0.92777 0.93798 0.94050 0.95470 0.96299 0.97010 0.98510 0.99743 1.02865 1.07456 1.10257 1.10920 1.11779 1.12606 1.12953 1.15088 1.16195 1.16526 1.18223 1.19186 1.21646 1.22318 1.23293 1.24432 1.25352 1.28127 1.28594 1.30027 1.31558 1.32822 1.34303 1.36691 1.38921 1.39958 1.40248 1.41624 1.43610 1.44166 1.45477 1.47366 1.48399 1.49353 1.52233 1.52641 1.55504 1.57021 1.58797 1.58913 1.61206 1.65711 1.65777 1.68392 1.71330 1.75070 1.79357 1.85192 1.87376 1.88546 1.89159 1.90125 1.92275 1.95806 2.02884 2.05087 2.06337 2.08166 2.09530 2.11816 2.14221 2.17652 2.19596 2.21250 2.21711 2.24184 2.25243 2.28407 2.32916 2.36708 2.39628 2.40091 2.41177 2.43590 2.46420 2.48885 2.50361 2.53539 2.55700 2.60082 2.60272 2.65812 2.66928 2.69157 2.71127 2.75964 2.92274 2.93550 2.94827 2.95490 2.95797 2.96225 2.98547 2.99125 3.00692 3.00876 3.01515 3.02759 3.03422 3.04126 3.06174 3.09659 3.13695 3.14652 3.15460 3.16519 3.18668 3.19360 3.19465 3.20291 3.22495 3.23054 3.44497 3.54226 3.55745 3.56242 3.56512 3.57165 3.58924 3.60386 3.61866 3.71177 3.72400 3.73534 3.75970 3.76326 3.76850 3.78165 3.79094 3.80589 3.81648 4.80622 4.81622 4.84855 4.85416 4.86883 4.88175 4.88554 4.91252 5.01297 5.18672 5.22532 5.23852 5.25573 5.29000 5.30469 5.32246 5.34179 5.49002 5.49488 5.50284 5.51820 5.52720 5.53507 5.53927 5.58136 5.59422 5.70038 49.71821 49.74082 49.75434 49.75616 49.76200 49.77228 49.79074 49.80039 49.83203 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 -0.732940 0.402268 0.349185 0.475409 0.307864 0.342652 -0.675244 0.351879 -0.582182 0.451325 0.347602 0.417801 -0.619270 0.306497 -0.758944 0.515877 -0.676706 0.328727 -0.603995 0.360020 0.316366 -0.668678 0.323876 0.367065 -0.677051 0.326390 0.345225 0.358979 1.00000 8.03614032e-02 4.34056697e-01 -1.20861693e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2043 1.1033 -3.0720 3.2705 10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749 35.0866 -10.9895 -24.0971 2.0356 -3.7376 0.2749 -169.0517 20.9663 -35.6192 31.0194 -39.3285 36.3437 11.6633 -0.4593 -19.8550 2.4131 -280.2094 -458.1815 -372.6011 210.5717 7.7476 -89.5523 -1.6243 -57.4464 1.3569 -319.0162 -328.1552 -124.0135 -21.7241 10.9444 24.8090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6605648 1.556E-9 1.022E-5 20.4197967,-5.215267,-15.2045297,-9.3975599,10.5599029,-2.5807208 C01 [X(H19O9)] 0.0488825 -0.3219304 -1.244825 -0.000005547 0.000004176 0.000019095 -0.000004592 -0.000005297 -0.000005825 0.000005562 -0.000003667 -0.000010896 -0.000000336 0.000006407 -0.000005467 -0.000005183 0.000004018 -0.000003356 -0.000022656 -0.000012443 0.000002762 0.000018639 0.000029632 -0.000009273 -0.000003077 -0.000012371 0.000002103 0.000002163 -0.000014313 -0.000008564 -0.000010230 -0.000007055 0.000009725 -0.000008795 -0.000014100 0.000004330 0.000000231 -0.000003760 0.000005178 0.000004414 -0.000006006 -0.000003291 -0.000004269 0.000001516 0.000001407 -0.000001220 0.000010369 0.000009204 0.000000895 -0.000005582 0.000013018 0.000015980 -0.000003166 0.000001395 -0.000002943 0.000006924 -0.000000209 0.000016642 -0.000005462 -0.000030776 -0.000002896 0.000004135 0.000020398 -0.000003976 0.000009657 0.000008788 -0.000007629 -0.000010537 0.000008472 0.000008374 -0.000006732 0.000005258 0.000022385 0.000022991 -0.000018403 0.000001637 0.000002223 -0.000000507 -0.000009239 -0.000001836 -0.000000806 0.000000813 0.000002622 0.000004245 -0.000005147 0.000007659 -0.000018005 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:-3.1763,-.0634,.1026;-3.1858,.9247,.1264;-4.0774,-.3695,.254;1.6309,.4132,.605;5.0035,-1.3672,2.2013;-.2584,-1.8412,-1.0794;-2.6318,2.5323,.0397;-1.8575,2.6786,-.5267;.8534,1.0721,.9038;.1012,.4634,1.275;-3.0314,3.3847,.2368;.5017,1.5061,.0841;4.816,-1.3061,1.2586;5.6678,-1.2797,.8095;2.4845,-.5856,.0883;3.3272,-.8407,.5252;.279,-2.2683,-.383;.2596,-3.2168,-.5528;-.877,-.6235,1.6206;-1.7894,-.4722,1.309;-.5714,-1.4282,1.1653;-1.416,-.5949,-1.8986;-1.7774,-.8256,-2.7626;-2.1841,-.5013,-1.285;-.2834,1.8902,-1.3946;.2119,2.3459,-2.0852;-.6125,1.0454,-1.774;1.9638,-1.3841,-.1107; Gaussian 16 GINC-CIBELES2-187 LAMSABHI Optimization basicity/ CONF46 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:-3.1763,-.0634,.1026;-3.1858,.9247,.1264;-4.0774,-.3695,.254;1.6309,.4132,.605;5.0035,-1.3672,2.2013;-.2584,-1.8412,-1.0794;-2.6318,2.5323,.0397;-1.8575,2.6786,-.5267;.8534,1.0721,.9038;.1012,.4634,1.275;-3.0314,3.3847,.2368;.5017,1.5061,.0841;4.816,-1.3061,1.2586;5.6678,-1.2797,.8095;2.4844,-.5856,.0883;3.3272,-.8407,.5252;.279,-2.2683,-.383;.2596,-3.2168,-.5528;-.877,-.6235,1.6206;-1.7894,-.4722,1.309;-.5714,-1.4282,1.1653;-1.416,-.5949,-1.8986;-1.7774,-.8256,-2.7626;-2.1841,-.5013,-1.285;-.2834,1.8902,-1.3946;.2119,2.3459,-2.0852;-.6125,1.0454,-1.774;1.9638,-1.3841,-.1107; Optimization basicity/ CONF46 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/CONF46/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 4 4 5 6 6 7 7 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 22 8 11 10 12 19 25 14 16 16 28 18 28 20 21 23 24 27 26 27 0.9884 0.9636 1.8831 1.7611 1.7026 1.062 1.4118 0.9631 0.9779 1.8879 0.9705 0.9618 1.0364 0.992 1.5025 1.7177 0.9632 1.7237 0.983 0.9738 0.9638 1.9221 0.976 0.9738 0.9646 0.9875 1.8308 0.9643 0.9828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 20 17 2 2 8 4 4 10 5 5 14 4 4 16 6 6 18 10 10 20 1 6 6 6 23 23 24 1 12 12 26 22 15 1 1 1 1 1 1 6 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 20 22 22 22 22 22 22 24 25 25 25 27 28 3 20 24 20 24 24 22 8 11 11 10 12 12 14 16 16 16 28 28 18 28 28 20 21 21 19 23 24 27 24 27 27 22 26 27 27 25 17 107.7469 102.0402 105.8426 121.2692 124.8645 92.0541 159.1183 115.5731 133.7223 108.5127 105.5253 107.3706 107.1852 106.6183 126.9914 123.9177 122.6315 109.3681 109.6535 107.0519 112.4412 119.6958 115.0242 106.6108 105.7945 157.9366 117.4215 105.6588 107.0278 106.7303 116.0822 102.3621 162.049 119.1718 107.0428 107.56 160.6272 151.022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 9 9 9 13 1 9 9 9 13 2 4 10 12 16 2 4 10 12 16 7 15 19 25 15 7 15 19 25 15 4 6 5 1 21 4 6 5 1 21 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 160.9833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.9179 174.2579 169.4797 180.6548 173.6884 179.4018 190.7409 189.1549 181.6465 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 3 3 20 20 24 24 2 3 24 2 3 20 10 10 12 12 22 22 17 17 17 4 4 12 12 4 4 10 10 5 5 14 14 4 16 6 18 10 21 6 23 27 6 23 24 12 26 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 6 6 6 6 6 9 9 9 9 9 9 9 9 13 13 13 13 15 15 17 17 19 19 22 22 22 22 22 22 25 25 7 7 7 7 7 7 20 20 20 24 24 24 15 15 15 15 17 17 22 22 22 19 19 19 19 25 25 25 25 15 15 15 15 28 28 28 28 20 20 24 24 24 27 27 27 27 27 8 11 8 11 8 11 19 19 19 22 22 22 16 28 16 28 18 28 23 24 27 20 21 20 21 26 27 26 27 4 28 4 28 17 17 15 15 1 1 1 1 1 25 25 25 22 22 -152.1601 11.0901 77.3913 -119.3585 -15.163 148.0872 -84.2092 156.1762 22.4671 61.2907 -172.9865 -41.8387 -103.9247 25.6915 144.5342 -85.8496 147.3314 -79.251 -167.7033 -48.8717 59.6936 -134.3561 -19.7676 -22.9167 91.6717 -58.7104 61.4971 -167.9569 -47.7494 36.8099 -93.9035 -123.2497 106.0369 14.367 151.462 55.6363 -177.4387 50.3985 -66.9828 72.5374 -161.7527 -39.3496 -75.0945 151.5776 35.7668 46.6558 175.8346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00041 0.00045 0.00056 0.00060 0.00069 0.00096 0.00136 0.00162 0.00233 0.00297 0.00453 0.00539 0.00603 0.00754 0.00774 0.00811 0.00857 0.00890 0.00924 0.00961 0.01062 0.01190 0.01224 0.01264 0.01349 0.01380 0.01416 0.01516 0.01600 0.01766 0.01869 0.01938 0.02032 0.02082 0.02132 0.02258 0.02379 0.02600 0.02672 0.03012 0.03417 0.04158 0.04651 0.05105 0.05740 0.06043 0.06192 0.06273 0.06408 0.06923 0.07204 0.08391 0.09173 0.10240 0.10554 0.11046 0.13146 0.29968 0.32485 0.38666 0.41945 0.44736 0.45571 0.46423 0.46882 0.47579 0.48179 0.48728 0.49180 0.51823 0.53127 0.53371 0.53463 0.53478 0.53651 0.53997 0.54293 Angle between quadratic step and forces= 74.18 degrees. 1 2 3 0.00156171 0.00000353 0.00000000 0.00000243 0.00000063 0.00000063 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 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 1.86773 1.82102 3.55849 3.32807 3.21748 2.00693 2.66784 1.82000 1.84791 3.56768 1.83390 1.81752 1.95856 1.87457 2.83936 3.24596 1.82024 3.25730 1.85760 1.84019 1.82131 3.63225 1.84437 1.84021 1.82278 1.86615 3.45964 1.82233 1.85729 1.88054 1.78094 1.84730 2.11655 2.17930 1.60665 2.77714 2.01713 2.33389 1.89390 1.84176 1.87397 1.87073 1.86084 2.21642 2.16277 2.14032 1.90883 1.91382 1.86841 1.96247 2.08909 2.00755 1.86071 1.84646 2.75651 2.04939 1.84409 1.86799 1.86279 2.02602 1.78656 2.82829 2.07994 1.86825 1.87728 2.80347 2.63583 2.80969 2.96563 3.04137 2.95798 3.15302 3.03144 3.13115 3.32906 3.30138 3.17033 -2.65569 0.19356 1.35073 -2.08320 -0.26464 2.58461 -1.46973 2.72579 0.39213 1.06972 -3.01918 -0.73022 -1.81383 0.44840 2.52260 -1.49836 2.57142 -1.38319 -2.92698 -0.85297 1.04185 -2.34496 -0.34501 -0.39997 1.59997 -1.02469 1.07333 -2.93140 -0.83338 0.64245 -1.63893 -2.15111 1.85069 0.25075 2.64351 0.97104 -3.09689 0.87962 -1.16907 1.26602 -2.82312 -0.68678 -1.31065 2.64553 0.62425 0.81430 3.06889 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00121 -0.00001 0.00016 0.00019 -0.00053 -0.00000 0.00004 -0.00129 -0.00001 -0.00002 0.00002 -0.00008 -0.00030 0.00056 -0.00000 -0.00032 0.00005 0.00006 -0.00001 -0.00116 -0.00006 -0.00003 -0.00001 -0.00002 0.00040 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00072 -0.00095 0.00033 0.00007 -0.00032 -0.00060 0.00015 -0.00000 0.00007 0.00016 -0.00001 -0.00062 -0.00040 -0.00047 -0.00040 -0.00024 0.00009 -0.00013 0.00019 0.00019 0.00029 0.00016 -0.00151 -0.00080 0.00007 0.00137 0.00008 0.00010 -0.00092 0.00062 0.00045 -0.00043 -0.00004 -0.00032 0.00136 -0.00036 0.00011 -0.00011 -0.00001 -0.00011 0.00029 0.00019 -0.00008 0.00039 0.00071 0.00246 -0.00087 0.00153 -0.00181 0.00122 -0.00212 -0.00082 -0.00130 -0.00077 0.00324 0.00245 0.00314 0.00266 0.00114 0.00243 0.00091 0.00513 0.00535 -0.00465 -0.00498 -0.00544 -0.00046 0.00005 -0.00032 0.00019 -0.00046 -0.00069 -0.00046 -0.00069 -0.00479 -0.00335 -0.00090 0.00054 -0.00385 -0.00508 0.00328 0.00345 0.00068 0.00010 -0.00265 -0.00352 -0.00382 -0.00012 -0.00039 0.00006 0.00062 0.00086 -0.00001 -0.00001 0.00121 -0.00001 0.00016 0.00019 -0.00053 -0.00000 0.00004 -0.00129 -0.00001 -0.00002 0.00002 -0.00008 -0.00029 0.00056 -0.00000 -0.00032 0.00005 0.00006 -0.00001 -0.00117 -0.00006 -0.00003 -0.00001 -0.00002 0.00040 -0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00072 -0.00095 0.00033 0.00006 -0.00032 -0.00060 0.00015 -0.00000 0.00007 0.00016 -0.00001 -0.00062 -0.00041 -0.00047 -0.00040 -0.00024 0.00009 -0.00013 0.00019 0.00019 0.00029 0.00016 -0.00151 -0.00080 0.00007 0.00137 0.00009 0.00010 -0.00092 0.00062 0.00045 -0.00043 -0.00004 -0.00032 0.00135 -0.00036 0.00010 -0.00011 -0.00001 -0.00011 0.00029 0.00019 -0.00008 0.00039 0.00071 0.00246 -0.00087 0.00153 -0.00181 0.00122 -0.00212 -0.00082 -0.00130 -0.00077 0.00324 0.00245 0.00314 0.00266 0.00114 0.00242 0.00091 0.00513 0.00536 -0.00465 -0.00498 -0.00544 -0.00046 0.00005 -0.00032 0.00019 -0.00046 -0.00069 -0.00046 -0.00069 -0.00479 -0.00335 -0.00090 0.00054 -0.00385 -0.00508 0.00328 0.00345 0.00068 0.00010 -0.00265 -0.00352 -0.00381 -0.00012 -0.00039 0.00006 0.00062 0.00086 1.86773 1.82101 3.55970 3.32806 3.21764 2.00711 2.66731 1.82000 1.84796 3.56639 1.83389 1.81750 1.95858 1.87449 2.83907 3.24652 1.82024 3.25698 1.85765 1.84025 1.82130 3.63108 1.84432 1.84018 1.82277 1.86613 3.46004 1.82232 1.85725 1.88057 1.78095 1.84727 2.11727 2.17834 1.60698 2.77720 2.01681 2.33329 1.89405 1.84176 1.87404 1.87089 1.86083 2.21580 2.16237 2.13985 1.90843 1.91358 1.86850 1.96234 2.08928 2.00774 1.86100 1.84662 2.75501 2.04859 1.84416 1.86936 1.86288 2.02612 1.78563 2.82891 2.08039 1.86781 1.87724 2.80315 2.63718 2.80933 2.96573 3.04127 2.95797 3.15291 3.03173 3.13134 3.32898 3.30177 3.17104 -2.65323 0.19268 1.35226 -2.08501 -0.26343 2.58249 -1.47054 2.72449 0.39135 1.07297 -3.01674 -0.72709 -1.81117 0.44954 2.52502 -1.49745 2.57655 -1.37784 -2.93163 -0.85795 1.03641 -2.34541 -0.34496 -0.40029 1.60017 -1.02515 1.07263 -2.93186 -0.83408 0.63766 -1.64228 -2.15201 1.85123 0.24690 2.63843 0.97431 -3.09344 0.88030 -1.16897 1.26337 -2.82663 -0.69060 -1.31076 2.64514 0.62431 0.81491 3.06975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.006149 0.001562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.783974e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 603.4652965281 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) -0.0251811022 0.000000 0.988362 0.000000 0.963644 1.576735 0.000000 4.856816 4.867334 5.772376 0.000000 8.544802 8.753387 9.340762 4.134291 0.000000 3.615499 4.203995 4.304466 3.389552 6.218942 0.000000 2.652902 1.702615 3.249007 4.793830 8.841744 5.100291 0.000000 3.107006 2.295031 3.850739 4.310645 8.419242 4.826077 0.970457 0.000000 4.262638 4.115981 5.178183 1.062020 4.985648 3.695506 3.876309 3.460683 0.000000 3.520500 3.512272 4.381396 1.670718 5.314284 3.314114 3.643572 3.462606 1.036424 0.000000 3.453676 2.467303 3.897187 5.540968 9.539357 6.060657 0.961791 1.568296 4.570001 4.407381 0.000000 3.998845 3.733217 4.951182 1.655583 5.744993 3.624326 3.297517 2.704330 0.991979 1.632707 4.004359 0.000000 8.170581 8.383748 8.998872 3.678085 0.963105 5.612726 8.466964 7.975031 4.635082 5.035979 9.199453 5.282216 0.000000 8.955271 9.149375 9.803333 4.382237 1.544672 6.245246 9.165518 8.607142 5.358876 5.851632 9.887356 5.914006 0.963230 0.000000 5.684800 5.868017 6.567488 1.411762 3.379590 3.234717 5.991602 5.466724 2.464374 2.861535 6.797737 2.882074 2.706528 3.337011 0.000000 6.563411 6.759757 7.424523 2.110926 2.428255 4.053701 6.864579 6.353959 3.149853 3.559455 7.639936 3.699405 1.723691 2.398299 0.982997 0.000000 4.127582 4.739150 4.794763 3.161329 5.459928 0.977874 5.630048 5.390456 3.625476 3.200373 6.580210 3.809668 4.919854 5.606949 2.813809 3.486281 0.000000 4.709479 5.429904 5.250490 4.049439 5.788839 1.561372 6.462475 6.264055 4.568289 4.112126 7.418468 4.771782 5.262439 5.903976 3.504930 4.027202 0.963798 0.000000 2.811602 3.155930 3.489247 2.897514 5.955687 3.025812 3.941795 4.059083 2.526505 1.502527 4.756251 2.965903 5.745221 6.627390 3.694436 4.349964 2.838352 3.569451 0.000000 1.883071 2.302018 2.521577 3.602489 6.909484 3.150011 3.368591 3.647124 3.087653 2.109690 4.191324 3.265378 6.658091 7.517401 4.446235 5.189398 3.219848 3.898448 0.976000 0.000000 3.126912 3.667429 3.774023 2.924827 5.670663 2.303688 4.604088 4.624106 2.889635 2.010573 5.484277 3.306089 5.389634 6.251071 3.347868 3.994227 1.956042 2.615629 0.973795 1.555069 0.000000 2.717688 3.089012 3.430364 4.070352 7.656053 1.887937 3.874869 3.576685 3.972741 3.673297 4.796492 3.467344 7.022235 7.614619 4.377321 5.332265 2.823182 3.390132 3.560353 3.231546 3.285537 0.000000 3.278325 3.659758 3.820754 4.948928 8.421044 2.484354 4.456298 4.157516 4.895430 4.636003 5.319333 4.328329 7.737844 8.270224 5.133045 6.071805 3.460194 3.840630 4.479341 4.086937 4.152808 0.964573 0.000000 1.761137 2.242507 2.443455 4.354583 8.035253 2.354982 3.340323 3.285269 4.061145 3.564596 4.258417 3.621728 7.491288 8.163613 4.867035 5.810878 3.162759 3.725841 3.188431 2.623985 3.076313 0.987526 1.566531 0.000000 3.798239 3.416052 4.713617 3.137636 7.175864 3.744810 2.825646 1.962741 2.691559 3.051285 3.527894 1.717690 6.577283 7.093891 3.998673 4.917342 4.316595 5.204351 3.970212 3.893336 4.200905 2.777152 3.388064 3.056730 0.000000 4.697947 4.295980 5.589551 3.603653 7.424347 4.331826 3.554801 2.611884 3.311865 3.853168 4.121851 2.344183 6.761393 7.161768 4.299037 5.164672 4.918616 5.770110 4.871975 4.844289 5.042102 3.366473 3.804507 3.806208 0.964337 0.000000 3.365077 3.201229 4.256747 3.330486 7.291290 2.990031 3.094815 2.402696 3.052912 3.184976 3.919998 2.214950 6.647945 7.177903 3.964705 4.936078 3.702726 4.518640 3.791883 3.632161 3.841786 1.830762 2.415550 2.258543 0.982835 1.570927 0.000000 5.311361 5.648432 6.136658 1.962949 3.819049 2.466925 6.039887 5.592900 2.880087 2.966873 6.914748 3.244804 3.164837 3.817980 0.973787 1.599512 1.922103 2.541427 3.412629 4.115071 2.838537 3.904155 4.619653 4.400389 4.173669 4.569527 3.912314 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8946,1.0494,.7748;3.2288,.1196,.7513;3.5965,1.6048,1.1318;-1.4814,-.9792,.2053;-5.4904,-.5582,1.1235;-.1734,1.9388,-.9187;3.2701,-1.5588,.4677;2.7096,-1.8748,-.2588;-.599,-1.3887,.6317;-.1768,-.6213,1.1858;3.887,-2.2579,.7038;.0243,-1.5894,-.1134;-5.1203,-.4455,.2414;-5.8143,-.687,-.3814;-2.5066,-.2484,-.4332;-3.4522,-.3262,-.176;-.9429,2.0888,-.3342;-1.2099,3.0078,-.4487;.2992,.6705,1.7875;1.251,.8534,1.6727;-.1665,1.3849,1.3174;1.4655,1.2283,-1.5298;1.884,1.6615,-2.2832;2.0915,1.311,-.7705;1.1547,-1.5286,-1.4054;.9785,-2.0329,-2.2082;1.2476,-.5846,-1.6626;-2.2551,.6914,-.4754; 1.1454649 0.4157181 0.3838109 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= 2.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660564791987 -688.660564792 1 6.864479739010e+02 -2.822788084229e+03 8.442394301097e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.62D+01 1.33D+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= 1.30D+00 1.89D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 8.83D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.72D-05 6.85D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.57D-08 3.82D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-11 6.91D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.13D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.761 -0.406 73.755 1.720 0.652 69.495 91.043 0.002 87.948 2.360 0.776 85.147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4021.300S Tue Aug 1 12:31:25 2023 -19.30255 -19.28874 -19.28613 -19.27457 -19.27341 -19.26447 -19.26058 -19.25768 -19.25715 -1.21112 -1.18132 -1.17194 -1.16323 -1.16027 -1.15622 -1.14766 -1.14375 -1.13916 -0.71325 -0.70600 -0.70110 -0.69511 -0.69096 -0.68559 -0.67766 -0.67466 -0.67403 -0.66683 -0.58282 -0.58001 -0.55810 -0.55131 -0.54742 -0.54046 -0.52975 -0.51292 -0.50232 -0.48678 -0.48289 -0.47339 -0.47076 -0.45925 -0.45606 -0.45383 -0.45362 -0.13587 -0.10133 -0.09565 -0.08796 -0.07852 -0.06194 -0.04299 -0.02920 -0.01704 -0.01421 -0.00842 -0.00536 0.00157 0.00674 0.01496 0.01887 0.02142 0.02826 0.04074 0.04766 0.05235 0.05914 0.06395 0.06732 0.07732 0.07909 0.08742 0.09348 0.09818 0.10180 0.10713 0.11602 0.12182 0.12327 0.12702 0.13158 0.13928 0.14031 0.14536 0.15814 0.16043 0.16470 0.18035 0.18704 0.19072 0.20651 0.22586 0.23030 0.24385 0.26718 0.28839 0.31157 0.31859 0.33053 0.34444 0.37144 0.37823 0.38684 0.39335 0.40282 0.40781 0.41481 0.42455 0.43425 0.43964 0.45233 0.46242 0.47962 0.48454 0.50750 0.51749 0.52692 0.53736 0.55938 0.76631 0.77234 0.77969 0.79585 0.81208 0.82665 0.83039 0.85358 0.85742 0.86033 0.87124 0.87930 0.88865 0.90111 0.90304 0.91158 0.91673 0.92286 0.92777 0.93798 0.94050 0.95470 0.96299 0.97010 0.98510 0.99743 1.02865 1.07456 1.10257 1.10920 1.11779 1.12606 1.12953 1.15088 1.16195 1.16526 1.18223 1.19186 1.21646 1.22318 1.23293 1.24432 1.25352 1.28127 1.28594 1.30027 1.31558 1.32822 1.34303 1.36691 1.38921 1.39958 1.40248 1.41624 1.43610 1.44166 1.45477 1.47366 1.48399 1.49353 1.52233 1.52641 1.55504 1.57021 1.58797 1.58913 1.61206 1.65711 1.65777 1.68392 1.71330 1.75070 1.79357 1.85192 1.87376 1.88546 1.89159 1.90125 1.92275 1.95806 2.02884 2.05087 2.06337 2.08166 2.09530 2.11816 2.14221 2.17652 2.19596 2.21250 2.21711 2.24184 2.25243 2.28407 2.32916 2.36708 2.39628 2.40091 2.41177 2.43590 2.46420 2.48885 2.50361 2.53539 2.55700 2.60082 2.60272 2.65812 2.66928 2.69157 2.71127 2.75964 2.92274 2.93550 2.94827 2.95490 2.95797 2.96225 2.98547 2.99125 3.00692 3.00876 3.01515 3.02759 3.03422 3.04126 3.06174 3.09659 3.13695 3.14652 3.15460 3.16519 3.18668 3.19360 3.19465 3.20291 3.22495 3.23054 3.44497 3.54226 3.55745 3.56242 3.56512 3.57165 3.58924 3.60386 3.61866 3.71177 3.72400 3.73534 3.75970 3.76326 3.76850 3.78165 3.79094 3.80589 3.81648 4.80622 4.81622 4.84855 4.85416 4.86883 4.88175 4.88554 4.91252 5.01297 5.18672 5.22532 5.23852 5.25573 5.29000 5.30469 5.32246 5.34179 5.49002 5.49488 5.50284 5.51820 5.52720 5.53507 5.53927 5.58136 5.59422 5.70038 49.71821 49.74082 49.75434 49.75616 49.76200 49.77228 49.79074 49.80039 49.83203 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 -0.732941 0.402268 0.349185 0.475409 0.307864 0.342652 -0.675244 0.351879 -0.582182 0.451325 0.347602 0.417801 -0.619270 0.306497 -0.758943 0.515876 -0.676706 0.328727 -0.603994 0.360020 0.316366 -0.668678 0.323876 0.367065 -0.677051 0.326390 0.345225 0.358979 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 0.018513 0.024237 0.762354 -0.004909 0.115912 -0.005327 0.072392 0.022263 -0.005436 1.00000 8.03613997e-02 4.34056580e-01 -1.20861687e+00 8.37610367e+01 -4.05821926e-01 7.37545563e+01 1.71973548e+00 6.52100635e-01 6.94948758e+01 0.0003 0.0006 0.0008 3.3938 4.0930 4.2255 23.8061 31.6696 44.2237 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 23.8053 31.6671 44.2223 57.5794 66.3310 82.9305 93.4389 102.0021 105.0023 107.0700 148.4390 153.0237 179.9414 185.5910 192.6605 203.0809 211.6836 216.7962 247.0619 252.8811 263.8800 293.4059 294.3155 334.8595 355.5285 361.7562 389.6759 413.5941 435.5373 443.8631 484.4529 498.4792 518.5976 530.4421 566.3521 600.2554 623.3363 667.1850 695.6273 727.9981 762.2826 790.8292 810.7645 819.0437 879.1762 885.6931 981.5402 1085.3840 1447.6140 1623.3904 1626.4079 1637.1602 1643.6580 1651.5772 1658.4978 1665.5748 1697.9838 1747.2633 1824.8719 2151.8986 2602.3891 3317.3508 3339.7901 3414.0417 3468.8591 3488.6817 3576.5179 3609.4485 3651.5064 3684.5870 3703.3174 3814.8400 3845.2783 3852.1077 3859.6391 3860.6207 3893.9976 3911.3530 4.9660 6.2420 5.6923 5.2346 5.4102 5.7014 5.3835 1.4322 4.4509 2.6081 4.7386 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1763,-.0634,.1026;-3.1858,.9247,.1264;-4.0774,-.3695,.254;1.6309,.4132,.605;5.0035,-1.3672,2.2013;-.2584,-1.8412,-1.0794;-2.6318,2.5323,.0397;-1.8575,2.6786,-.5267;.8534,1.0721,.9038;.1012,.4634,1.275;-3.0314,3.3847,.2368;.5017,1.5061,.0841;4.816,-1.3061,1.2586;5.6678,-1.2797,.8095;2.4844,-.5856,.0883;3.3272,-.8407,.5252;.279,-2.2683,-.383;.2596,-3.2168,-.5528;-.877,-.6235,1.6206;-1.7894,-.4722,1.309;-.5714,-1.4282,1.1653;-1.416,-.5949,-1.8986;-1.7774,-.8256,-2.7626;-2.1841,-.5013,-1.285;-.2834,1.8902,-1.3946;.2119,2.3459,-2.0852;-.6125,1.0454,-1.774;1.9638,-1.3841,-.1107; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF46 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 45 603.4652965281 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) -0.0251811022 0.000000 0.988362 0.000000 0.963644 1.576735 0.000000 4.856816 4.867334 5.772376 0.000000 8.544802 8.753387 9.340762 4.134291 0.000000 3.615499 4.203995 4.304466 3.389552 6.218942 0.000000 2.652902 1.702615 3.249007 4.793830 8.841744 5.100291 0.000000 3.107006 2.295031 3.850739 4.310645 8.419242 4.826077 0.970457 0.000000 4.262638 4.115981 5.178183 1.062020 4.985648 3.695506 3.876309 3.460683 0.000000 3.520500 3.512272 4.381396 1.670718 5.314284 3.314114 3.643572 3.462606 1.036424 0.000000 3.453676 2.467303 3.897187 5.540968 9.539357 6.060657 0.961791 1.568296 4.570001 4.407381 0.000000 3.998845 3.733217 4.951182 1.655583 5.744993 3.624326 3.297517 2.704330 0.991979 1.632707 4.004359 0.000000 8.170581 8.383748 8.998872 3.678085 0.963105 5.612726 8.466964 7.975031 4.635082 5.035979 9.199453 5.282216 0.000000 8.955271 9.149375 9.803333 4.382237 1.544672 6.245246 9.165518 8.607142 5.358876 5.851632 9.887356 5.914006 0.963230 0.000000 5.684800 5.868017 6.567488 1.411762 3.379590 3.234717 5.991602 5.466724 2.464374 2.861535 6.797737 2.882074 2.706528 3.337011 0.000000 6.563411 6.759757 7.424523 2.110926 2.428255 4.053701 6.864579 6.353959 3.149853 3.559455 7.639936 3.699405 1.723691 2.398299 0.982997 0.000000 4.127582 4.739150 4.794763 3.161329 5.459928 0.977874 5.630048 5.390456 3.625476 3.200373 6.580210 3.809668 4.919854 5.606949 2.813809 3.486281 0.000000 4.709479 5.429904 5.250490 4.049439 5.788839 1.561372 6.462475 6.264055 4.568289 4.112126 7.418468 4.771782 5.262439 5.903976 3.504930 4.027202 0.963798 0.000000 2.811602 3.155930 3.489247 2.897514 5.955687 3.025812 3.941795 4.059083 2.526505 1.502527 4.756251 2.965903 5.745221 6.627390 3.694436 4.349964 2.838352 3.569451 0.000000 1.883071 2.302018 2.521577 3.602489 6.909484 3.150011 3.368591 3.647124 3.087653 2.109690 4.191324 3.265378 6.658091 7.517401 4.446235 5.189398 3.219848 3.898448 0.976000 0.000000 3.126912 3.667429 3.774023 2.924827 5.670663 2.303688 4.604088 4.624106 2.889635 2.010573 5.484277 3.306089 5.389634 6.251071 3.347868 3.994227 1.956042 2.615629 0.973795 1.555069 0.000000 2.717688 3.089012 3.430364 4.070352 7.656053 1.887937 3.874869 3.576685 3.972741 3.673297 4.796492 3.467344 7.022235 7.614619 4.377321 5.332265 2.823182 3.390132 3.560353 3.231546 3.285537 0.000000 3.278325 3.659758 3.820754 4.948928 8.421044 2.484354 4.456298 4.157516 4.895430 4.636003 5.319333 4.328329 7.737844 8.270224 5.133045 6.071805 3.460194 3.840630 4.479341 4.086937 4.152808 0.964573 0.000000 1.761137 2.242507 2.443455 4.354583 8.035253 2.354982 3.340323 3.285269 4.061145 3.564596 4.258417 3.621728 7.491288 8.163613 4.867035 5.810878 3.162759 3.725841 3.188431 2.623985 3.076313 0.987526 1.566531 0.000000 3.798239 3.416052 4.713617 3.137636 7.175864 3.744810 2.825646 1.962741 2.691559 3.051285 3.527894 1.717690 6.577283 7.093891 3.998673 4.917342 4.316595 5.204351 3.970212 3.893336 4.200905 2.777152 3.388064 3.056730 0.000000 4.697947 4.295980 5.589551 3.603653 7.424347 4.331826 3.554801 2.611884 3.311865 3.853168 4.121851 2.344183 6.761393 7.161768 4.299037 5.164672 4.918616 5.770110 4.871975 4.844289 5.042102 3.366473 3.804507 3.806208 0.964337 0.000000 3.365077 3.201229 4.256747 3.330486 7.291290 2.990031 3.094815 2.402696 3.052912 3.184976 3.919998 2.214950 6.647945 7.177903 3.964705 4.936078 3.702726 4.518640 3.791883 3.632161 3.841786 1.830762 2.415550 2.258543 0.982835 1.570927 0.000000 5.311361 5.648432 6.136658 1.962949 3.819049 2.466925 6.039887 5.592900 2.880087 2.966873 6.914748 3.244804 3.164837 3.817980 0.973787 1.599512 1.922103 2.541427 3.412629 4.115071 2.838537 3.904155 4.619653 4.400389 4.173669 4.569527 3.912314 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8946,1.0494,.7748;3.2288,.1196,.7513;3.5965,1.6048,1.1318;-1.4814,-.9792,.2053;-5.4904,-.5582,1.1235;-.1734,1.9388,-.9187;3.2701,-1.5588,.4677;2.7096,-1.8748,-.2588;-.599,-1.3887,.6317;-.1768,-.6213,1.1858;3.887,-2.2579,.7038;.0243,-1.5894,-.1134;-5.1203,-.4455,.2414;-5.8143,-.687,-.3814;-2.5066,-.2484,-.4332;-3.4522,-.3262,-.176;-.9429,2.0888,-.3342;-1.2099,3.0078,-.4487;.2992,.6705,1.7875;1.251,.8534,1.6727;-.1665,1.3849,1.3174;1.4655,1.2283,-1.5298;1.884,1.6615,-2.2832;2.0915,1.311,-.7705;1.1547,-1.5286,-1.4054;.9785,-2.0329,-2.2082;1.2476,-.5846,-1.6626;-2.2551,.6914,-.4754; 1.1454649 0.4157181 0.3838109 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= 2.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660564791981 -688.660564792 1 6.864479794628e+02 -2.822788085654e+03 8.442394259729e+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. PT52.900S Tue Aug 1 12:31:32 2023 -19.30255 -19.28874 -19.28613 -19.27457 -19.27341 -19.26447 -19.26058 -19.25768 -19.25715 -1.21112 -1.18132 -1.17194 -1.16323 -1.16027 -1.15622 -1.14766 -1.14375 -1.13916 -0.71325 -0.70600 -0.70110 -0.69511 -0.69096 -0.68559 -0.67766 -0.67466 -0.67403 -0.66683 -0.58282 -0.58001 -0.55810 -0.55131 -0.54742 -0.54046 -0.52975 -0.51292 -0.50232 -0.48678 -0.48289 -0.47339 -0.47076 -0.45925 -0.45606 -0.45383 -0.45362 -0.13587 -0.10133 -0.09565 -0.08796 -0.07852 -0.06194 -0.04299 -0.02920 -0.01704 -0.01421 -0.00842 -0.00536 0.00157 0.00674 0.01496 0.01887 0.02142 0.02826 0.04074 0.04766 0.05235 0.05914 0.06395 0.06732 0.07732 0.07909 0.08742 0.09348 0.09818 0.10180 0.10713 0.11602 0.12182 0.12327 0.12702 0.13158 0.13928 0.14031 0.14536 0.15814 0.16043 0.16470 0.18035 0.18704 0.19072 0.20651 0.22586 0.23030 0.24385 0.26718 0.28839 0.31157 0.31859 0.33053 0.34444 0.37144 0.37823 0.38684 0.39335 0.40282 0.40781 0.41481 0.42455 0.43425 0.43964 0.45233 0.46242 0.47962 0.48454 0.50750 0.51749 0.52692 0.53736 0.55938 0.76631 0.77234 0.77969 0.79585 0.81208 0.82665 0.83039 0.85358 0.85742 0.86033 0.87124 0.87930 0.88865 0.90111 0.90304 0.91158 0.91673 0.92286 0.92777 0.93798 0.94050 0.95470 0.96299 0.97010 0.98510 0.99743 1.02865 1.07456 1.10257 1.10920 1.11779 1.12606 1.12953 1.15088 1.16195 1.16526 1.18223 1.19186 1.21646 1.22318 1.23293 1.24432 1.25352 1.28127 1.28594 1.30027 1.31558 1.32822 1.34303 1.36691 1.38921 1.39958 1.40248 1.41624 1.43610 1.44166 1.45477 1.47366 1.48399 1.49353 1.52233 1.52641 1.55504 1.57021 1.58797 1.58913 1.61206 1.65711 1.65777 1.68392 1.71330 1.75070 1.79357 1.85192 1.87376 1.88546 1.89159 1.90125 1.92275 1.95806 2.02884 2.05087 2.06337 2.08166 2.09530 2.11816 2.14221 2.17652 2.19596 2.21250 2.21711 2.24184 2.25243 2.28407 2.32916 2.36708 2.39628 2.40091 2.41177 2.43590 2.46420 2.48885 2.50361 2.53539 2.55700 2.60082 2.60272 2.65812 2.66928 2.69157 2.71127 2.75964 2.92274 2.93550 2.94827 2.95490 2.95797 2.96225 2.98547 2.99125 3.00692 3.00876 3.01515 3.02759 3.03422 3.04126 3.06174 3.09659 3.13695 3.14652 3.15460 3.16519 3.18668 3.19360 3.19465 3.20291 3.22495 3.23054 3.44497 3.54226 3.55745 3.56242 3.56512 3.57165 3.58924 3.60386 3.61866 3.71177 3.72400 3.73534 3.75970 3.76326 3.76850 3.78165 3.79094 3.80589 3.81648 4.80622 4.81622 4.84855 4.85416 4.86883 4.88175 4.88554 4.91252 5.01297 5.18672 5.22532 5.23852 5.25573 5.29000 5.30469 5.32246 5.34179 5.49002 5.49488 5.50284 5.51820 5.52720 5.53507 5.53927 5.58136 5.59422 5.70038 49.71821 49.74082 49.75434 49.75616 49.76200 49.77228 49.79074 49.80039 49.83203 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 -0.732940 0.402268 0.349185 0.475409 0.307864 0.342652 -0.675244 0.351879 -0.582182 0.451325 0.347602 0.417801 -0.619270 0.306497 -0.758944 0.515877 -0.676706 0.328727 -0.603995 0.360020 0.316366 -0.668678 0.323876 0.367065 -0.677051 0.326390 0.345225 0.358979 1.00000 0.2043 1.1033 -3.0720 3.2705 10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749 35.0866 -10.9895 -24.0971 2.0356 -3.7376 0.2749 -169.0517 20.9663 -35.6192 31.0194 -39.3285 36.3437 11.6633 -0.4593 -19.8550 2.4131 -280.2093 -458.1815 -372.6011 210.5717 7.7476 -89.5523 -1.6243 -57.4464 1.3569 -319.0162 -328.1552 -124.0135 -21.7241 10.9444 24.8090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF46 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6605648 RMSD=1.424e-09 Dipole=0.0488825,-0.3219305,-1.2448251 Quadrupole=20.4197965,-5.2152664,-15.2045301,-9.39756,10.5599034,-2.580721 PG=C01 [X(H19O9)] 0 -3.1762983244 -0.0633724323 0.1025789358 0 -3.1857727961 0.9246560895 0.1264487175 0 -4.0773899789 -0.3695018083 0.2539979151 0 1.6308955446 0.4131754173 0.6050273752 0 5.0034846939 -1.3672261574 2.2013285666 0 -0.2584165679 -1.8412397592 -1.0793636079 0 -2.6317979845 2.5322882656 0.0396902548 0 -1.8574871903 2.6785599856 -0.526731469 0 0.8534426188 1.0720973044 0.9038164887 0 0.1011995031 0.4633624655 1.2749593866 0 -3.0314024709 3.3846530686 0.2367519324 0 0.5016504637 1.5060574338 0.0840946078 0 4.8160456065 -1.3061118604 1.2586184994 0 5.6677771983 -1.2796789533 0.8095447785 0 2.4844501659 -0.5855546454 0.0882541887 0 3.3271991866 -0.8406974261 0.525244227 0 0.2790478688 -2.2683140811 -0.3829608045 0 0.2595961802 -3.2168335707 -0.5527834984 0 -0.8769800798 -0.6234941352 1.6206386649 0 -1.7894191191 -0.4721570086 1.3089861853 0 -0.5713966162 -1.428194566 1.1652780452 0 -1.4159880698 -0.5949457097 -1.8985615532 0 -1.77736156 -0.8256269623 -2.7626193017 0 -2.1840766972 -0.5012794109 -1.2849861305 0 -0.2834359535 1.8901944319 -1.3945995147 0 0.211890347 2.3458542838 -2.0852307839 0 -0.6125063638 1.0453543182 -1.7739715605 0 1.9638207994 -1.3840773038 -0.1106613825 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:-3.1763,-.0634,.1026;-3.1858,.9247,.1264;-4.0774,-.3695,.254;1.6309,.4132,.605;5.0035,-1.3672,2.2013;-.2584,-1.8412,-1.0794;-2.6318,2.5323,.0397;-1.8575,2.6786,-.5267;.8534,1.0721,.9038;.1012,.4634,1.275;-3.0314,3.3847,.2368;.5017,1.5061,.0841;4.816,-1.3061,1.2586;5.6678,-1.2797,.8095;2.4844,-.5856,.0883;3.3272,-.8407,.5252;.279,-2.2683,-.383;.2596,-3.2168,-.5528;-.877,-.6235,1.6206;-1.7894,-.4722,1.309;-.5714,-1.4282,1.1653;-1.416,-.5949,-1.8986;-1.7774,-.8256,-2.7626;-2.1841,-.5013,-1.285;-.2834,1.8902,-1.3946;.2119,2.3459,-2.0852;-.6125,1.0454,-1.774;1.9638,-1.3841,-.1107; 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/ CONF46 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 45 603.4652965281 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) -0.0251811022 0.000000 0.988362 0.000000 0.963644 1.576735 0.000000 4.856816 4.867334 5.772376 0.000000 8.544802 8.753387 9.340762 4.134291 0.000000 3.615499 4.203995 4.304466 3.389552 6.218942 0.000000 2.652902 1.702615 3.249007 4.793830 8.841744 5.100291 0.000000 3.107006 2.295031 3.850739 4.310645 8.419242 4.826077 0.970457 0.000000 4.262638 4.115981 5.178183 1.062020 4.985648 3.695506 3.876309 3.460683 0.000000 3.520500 3.512272 4.381396 1.670718 5.314284 3.314114 3.643572 3.462606 1.036424 0.000000 3.453676 2.467303 3.897187 5.540968 9.539357 6.060657 0.961791 1.568296 4.570001 4.407381 0.000000 3.998845 3.733217 4.951182 1.655583 5.744993 3.624326 3.297517 2.704330 0.991979 1.632707 4.004359 0.000000 8.170581 8.383748 8.998872 3.678085 0.963105 5.612726 8.466964 7.975031 4.635082 5.035979 9.199453 5.282216 0.000000 8.955271 9.149375 9.803333 4.382237 1.544672 6.245246 9.165518 8.607142 5.358876 5.851632 9.887356 5.914006 0.963230 0.000000 5.684800 5.868017 6.567488 1.411762 3.379590 3.234717 5.991602 5.466724 2.464374 2.861535 6.797737 2.882074 2.706528 3.337011 0.000000 6.563411 6.759757 7.424523 2.110926 2.428255 4.053701 6.864579 6.353959 3.149853 3.559455 7.639936 3.699405 1.723691 2.398299 0.982997 0.000000 4.127582 4.739150 4.794763 3.161329 5.459928 0.977874 5.630048 5.390456 3.625476 3.200373 6.580210 3.809668 4.919854 5.606949 2.813809 3.486281 0.000000 4.709479 5.429904 5.250490 4.049439 5.788839 1.561372 6.462475 6.264055 4.568289 4.112126 7.418468 4.771782 5.262439 5.903976 3.504930 4.027202 0.963798 0.000000 2.811602 3.155930 3.489247 2.897514 5.955687 3.025812 3.941795 4.059083 2.526505 1.502527 4.756251 2.965903 5.745221 6.627390 3.694436 4.349964 2.838352 3.569451 0.000000 1.883071 2.302018 2.521577 3.602489 6.909484 3.150011 3.368591 3.647124 3.087653 2.109690 4.191324 3.265378 6.658091 7.517401 4.446235 5.189398 3.219848 3.898448 0.976000 0.000000 3.126912 3.667429 3.774023 2.924827 5.670663 2.303688 4.604088 4.624106 2.889635 2.010573 5.484277 3.306089 5.389634 6.251071 3.347868 3.994227 1.956042 2.615629 0.973795 1.555069 0.000000 2.717688 3.089012 3.430364 4.070352 7.656053 1.887937 3.874869 3.576685 3.972741 3.673297 4.796492 3.467344 7.022235 7.614619 4.377321 5.332265 2.823182 3.390132 3.560353 3.231546 3.285537 0.000000 3.278325 3.659758 3.820754 4.948928 8.421044 2.484354 4.456298 4.157516 4.895430 4.636003 5.319333 4.328329 7.737844 8.270224 5.133045 6.071805 3.460194 3.840630 4.479341 4.086937 4.152808 0.964573 0.000000 1.761137 2.242507 2.443455 4.354583 8.035253 2.354982 3.340323 3.285269 4.061145 3.564596 4.258417 3.621728 7.491288 8.163613 4.867035 5.810878 3.162759 3.725841 3.188431 2.623985 3.076313 0.987526 1.566531 0.000000 3.798239 3.416052 4.713617 3.137636 7.175864 3.744810 2.825646 1.962741 2.691559 3.051285 3.527894 1.717690 6.577283 7.093891 3.998673 4.917342 4.316595 5.204351 3.970212 3.893336 4.200905 2.777152 3.388064 3.056730 0.000000 4.697947 4.295980 5.589551 3.603653 7.424347 4.331826 3.554801 2.611884 3.311865 3.853168 4.121851 2.344183 6.761393 7.161768 4.299037 5.164672 4.918616 5.770110 4.871975 4.844289 5.042102 3.366473 3.804507 3.806208 0.964337 0.000000 3.365077 3.201229 4.256747 3.330486 7.291290 2.990031 3.094815 2.402696 3.052912 3.184976 3.919998 2.214950 6.647945 7.177903 3.964705 4.936078 3.702726 4.518640 3.791883 3.632161 3.841786 1.830762 2.415550 2.258543 0.982835 1.570927 0.000000 5.311361 5.648432 6.136658 1.962949 3.819049 2.466925 6.039887 5.592900 2.880087 2.966873 6.914748 3.244804 3.164837 3.817980 0.973787 1.599512 1.922103 2.541427 3.412629 4.115071 2.838537 3.904155 4.619653 4.400389 4.173669 4.569527 3.912314 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8946,1.0494,.7748;3.2288,.1196,.7513;3.5965,1.6048,1.1318;-1.4814,-.9792,.2053;-5.4904,-.5582,1.1235;-.1734,1.9388,-.9187;3.2701,-1.5588,.4677;2.7096,-1.8748,-.2588;-.599,-1.3887,.6317;-.1768,-.6213,1.1858;3.887,-2.2579,.7038;.0243,-1.5894,-.1134;-5.1203,-.4455,.2414;-5.8143,-.687,-.3814;-2.5066,-.2484,-.4332;-3.4522,-.3262,-.176;-.9429,2.0888,-.3342;-1.2099,3.0078,-.4487;.2992,.6705,1.7875;1.251,.8534,1.6727;-.1665,1.3849,1.3174;1.4655,1.2283,-1.5298;1.884,1.6615,-2.2832;2.0915,1.311,-.7705;1.1547,-1.5286,-1.4054;.9785,-2.0329,-2.2082;1.2476,-.5846,-1.6626;-2.2551,.6914,-.4754; 1.1454649 0.4157181 0.3838109 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= 2.50D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.660564791981 -688.660564792 1 6.864479794628e+02 -2.822788085654e+03 8.442394259729e+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. PT1376.200S Tue Aug 1 12:34:48 2023 -19.30255 -19.28874 -19.28613 -19.27457 -19.27341 -19.26447 -19.26058 -19.25768 -19.25715 -1.21112 -1.18132 -1.17194 -1.16323 -1.16027 -1.15622 -1.14766 -1.14375 -1.13916 -0.71325 -0.70600 -0.70110 -0.69511 -0.69096 -0.68559 -0.67766 -0.67466 -0.67403 -0.66683 -0.58282 -0.58001 -0.55810 -0.55131 -0.54742 -0.54046 -0.52975 -0.51292 -0.50232 -0.48678 -0.48289 -0.47339 -0.47076 -0.45925 -0.45606 -0.45383 -0.45362 -0.13587 -0.10133 -0.09565 -0.08796 -0.07852 -0.06194 -0.04299 -0.02920 -0.01704 -0.01421 -0.00842 -0.00536 0.00157 0.00674 0.01496 0.01887 0.02142 0.02826 0.04074 0.04766 0.05235 0.05914 0.06395 0.06732 0.07732 0.07909 0.08742 0.09348 0.09818 0.10180 0.10713 0.11602 0.12182 0.12327 0.12702 0.13158 0.13928 0.14031 0.14536 0.15814 0.16043 0.16470 0.18035 0.18704 0.19072 0.20651 0.22586 0.23030 0.24385 0.26718 0.28839 0.31157 0.31859 0.33053 0.34444 0.37144 0.37823 0.38684 0.39335 0.40282 0.40781 0.41481 0.42455 0.43425 0.43964 0.45233 0.46242 0.47962 0.48454 0.50750 0.51749 0.52692 0.53736 0.55938 0.76631 0.77234 0.77969 0.79585 0.81208 0.82665 0.83039 0.85358 0.85742 0.86033 0.87124 0.87930 0.88865 0.90111 0.90304 0.91158 0.91673 0.92286 0.92777 0.93798 0.94050 0.95470 0.96299 0.97010 0.98510 0.99743 1.02865 1.07456 1.10257 1.10920 1.11779 1.12606 1.12953 1.15088 1.16195 1.16526 1.18223 1.19186 1.21646 1.22318 1.23293 1.24432 1.25352 1.28127 1.28594 1.30027 1.31558 1.32822 1.34303 1.36691 1.38921 1.39958 1.40248 1.41624 1.43610 1.44166 1.45477 1.47366 1.48399 1.49353 1.52233 1.52641 1.55504 1.57021 1.58797 1.58913 1.61206 1.65711 1.65777 1.68392 1.71330 1.75070 1.79357 1.85192 1.87376 1.88546 1.89159 1.90125 1.92275 1.95806 2.02884 2.05087 2.06337 2.08166 2.09530 2.11816 2.14221 2.17652 2.19596 2.21250 2.21711 2.24184 2.25243 2.28407 2.32916 2.36708 2.39628 2.40091 2.41177 2.43590 2.46420 2.48885 2.50361 2.53539 2.55700 2.60082 2.60272 2.65812 2.66928 2.69157 2.71127 2.75964 2.92274 2.93550 2.94827 2.95490 2.95797 2.96225 2.98547 2.99125 3.00692 3.00876 3.01515 3.02759 3.03422 3.04126 3.06174 3.09659 3.13695 3.14652 3.15460 3.16519 3.18668 3.19360 3.19465 3.20291 3.22495 3.23054 3.44497 3.54226 3.55745 3.56242 3.56512 3.57165 3.58924 3.60386 3.61866 3.71177 3.72400 3.73534 3.75970 3.76326 3.76850 3.78165 3.79094 3.80589 3.81648 4.80622 4.81622 4.84855 4.85416 4.86883 4.88175 4.88554 4.91252 5.01297 5.18672 5.22532 5.23852 5.25573 5.29000 5.30469 5.32246 5.34179 5.49002 5.49488 5.50284 5.51820 5.52720 5.53507 5.53927 5.58136 5.59422 5.70038 49.71821 49.74082 49.75434 49.75616 49.76200 49.77228 49.79074 49.80039 49.83203 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 -0.732940 0.402268 0.349185 0.475409 0.307864 0.342652 -0.675244 0.351879 -0.582182 0.451325 0.347602 0.417801 -0.619270 0.306497 -0.758944 0.515877 -0.676706 0.328727 -0.603995 0.360020 0.316366 -0.668678 0.323876 0.367065 -0.677051 0.326390 0.345225 0.358979 1.00000 0.2043 1.1033 -3.0720 3.2705 10.9239 -35.1522 -48.2599 2.0356 -3.7376 0.2749 35.0866 -10.9895 -24.0971 2.0356 -3.7376 0.2749 -169.0517 20.9663 -35.6192 31.0194 -39.3285 36.3437 11.6633 -0.4593 -19.8550 2.4131 -280.2093 -458.1815 -372.6011 210.5717 7.7476 -89.5523 -1.6243 -57.4464 1.3569 -319.0162 -328.1552 -124.0135 -21.7241 10.9444 24.8090 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF46 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6605648 RMSD=1.424e-09 Dipole=0.0488825,-0.3219305,-1.2448251 Quadrupole=20.4197965,-5.2152664,-15.2045301,-9.39756,10.5599034,-2.580721 PG=C01 [X(H19O9)] 0 -3.1762983244 -0.0633724323 0.1025789358 0 -3.1857727961 0.9246560895 0.1264487175 0 -4.0773899789 -0.3695018083 0.2539979151 0 1.6308955446 0.4131754173 0.6050273752 0 5.0034846939 -1.3672261574 2.2013285666 0 -0.2584165679 -1.8412397592 -1.0793636079 0 -2.6317979845 2.5322882656 0.0396902548 0 -1.8574871903 2.6785599856 -0.526731469 0 0.8534426188 1.0720973044 0.9038164887 0 0.1011995031 0.4633624655 1.2749593866 0 -3.0314024709 3.3846530686 0.2367519324 0 0.5016504637 1.5060574338 0.0840946078 0 4.8160456065 -1.3061118604 1.2586184994 0 5.6677771983 -1.2796789533 0.8095447785 0 2.4844501659 -0.5855546454 0.0882541887 0 3.3271991866 -0.8406974261 0.525244227 0 0.2790478688 -2.2683140811 -0.3829608045 0 0.2595961802 -3.2168335707 -0.5527834984 0 -0.8769800798 -0.6234941352 1.6206386649 0 -1.7894191191 -0.4721570086 1.3089861853 0 -0.5713966162 -1.428194566 1.1652780452 0 -1.4159880698 -0.5949457097 -1.8985615532 0 -1.77736156 -0.8256269623 -2.7626193017 0 -2.1840766972 -0.5012794109 -1.2849861305 0 -0.2834359535 1.8901944319 -1.3945995147 0 0.211890347 2.3458542838 -2.0852307839 0 -0.6125063638 1.0453543182 -1.7739715605 0 1.9638207994 -1.3840773038 -0.1106613825 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:-3.1763,-.0634,.1026;-3.1858,.9247,.1264;-4.0774,-.3695,.254;1.6309,.4132,.605;5.0035,-1.3672,2.2013;-.2584,-1.8412,-1.0794;-2.6318,2.5323,.0397;-1.8575,2.6786,-.5267;.8534,1.0721,.9038;.1012,.4634,1.275;-3.0314,3.3847,.2368;.5017,1.5061,.0841;4.816,-1.3061,1.2586;5.6678,-1.2797,.8095;2.4844,-.5856,.0883;3.3272,-.8407,.5252;.279,-2.2683,-.383;.2596,-3.2168,-.5528;-.877,-.6235,1.6206;-1.7894,-.4722,1.309;-.5714,-1.4282,1.1653;-1.416,-.5949,-1.8986;-1.7774,-.8256,-2.7626;-2.1841,-.5013,-1.285;-.2834,1.8902,-1.3946;.2119,2.3459,-2.0852;-.6125,1.0454,-1.774;1.9638,-1.3841,-.1107; 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/ CONF46 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 45 603.4652965281 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) -0.0251811022 0.000000 0.988362 0.000000 0.963644 1.576735 0.000000 4.856816 4.867334 5.772376 0.000000 8.544802 8.753387 9.340762 4.134291 0.000000 3.615499 4.203995 4.304466 3.389552 6.218942 0.000000 2.652902 1.702615 3.249007 4.793830 8.841744 5.100291 0.000000 3.107006 2.295031 3.850739 4.310645 8.419242 4.826077 0.970457 0.000000 4.262638 4.115981 5.178183 1.062020 4.985648 3.695506 3.876309 3.460683 0.000000 3.520500 3.512272 4.381396 1.670718 5.314284 3.314114 3.643572 3.462606 1.036424 0.000000 3.453676 2.467303 3.897187 5.540968 9.539357 6.060657 0.961791 1.568296 4.570001 4.407381 0.000000 3.998845 3.733217 4.951182 1.655583 5.744993 3.624326 3.297517 2.704330 0.991979 1.632707 4.004359 0.000000 8.170581 8.383748 8.998872 3.678085 0.963105 5.612726 8.466964 7.975031 4.635082 5.035979 9.199453 5.282216 0.000000 8.955271 9.149375 9.803333 4.382237 1.544672 6.245246 9.165518 8.607142 5.358876 5.851632 9.887356 5.914006 0.963230 0.000000 5.684800 5.868017 6.567488 1.411762 3.379590 3.234717 5.991602 5.466724 2.464374 2.861535 6.797737 2.882074 2.706528 3.337011 0.000000 6.563411 6.759757 7.424523 2.110926 2.428255 4.053701 6.864579 6.353959 3.149853 3.559455 7.639936 3.699405 1.723691 2.398299 0.982997 0.000000 4.127582 4.739150 4.794763 3.161329 5.459928 0.977874 5.630048 5.390456 3.625476 3.200373 6.580210 3.809668 4.919854 5.606949 2.813809 3.486281 0.000000 4.709479 5.429904 5.250490 4.049439 5.788839 1.561372 6.462475 6.264055 4.568289 4.112126 7.418468 4.771782 5.262439 5.903976 3.504930 4.027202 0.963798 0.000000 2.811602 3.155930 3.489247 2.897514 5.955687 3.025812 3.941795 4.059083 2.526505 1.502527 4.756251 2.965903 5.745221 6.627390 3.694436 4.349964 2.838352 3.569451 0.000000 1.883071 2.302018 2.521577 3.602489 6.909484 3.150011 3.368591 3.647124 3.087653 2.109690 4.191324 3.265378 6.658091 7.517401 4.446235 5.189398 3.219848 3.898448 0.976000 0.000000 3.126912 3.667429 3.774023 2.924827 5.670663 2.303688 4.604088 4.624106 2.889635 2.010573 5.484277 3.306089 5.389634 6.251071 3.347868 3.994227 1.956042 2.615629 0.973795 1.555069 0.000000 2.717688 3.089012 3.430364 4.070352 7.656053 1.887937 3.874869 3.576685 3.972741 3.673297 4.796492 3.467344 7.022235 7.614619 4.377321 5.332265 2.823182 3.390132 3.560353 3.231546 3.285537 0.000000 3.278325 3.659758 3.820754 4.948928 8.421044 2.484354 4.456298 4.157516 4.895430 4.636003 5.319333 4.328329 7.737844 8.270224 5.133045 6.071805 3.460194 3.840630 4.479341 4.086937 4.152808 0.964573 0.000000 1.761137 2.242507 2.443455 4.354583 8.035253 2.354982 3.340323 3.285269 4.061145 3.564596 4.258417 3.621728 7.491288 8.163613 4.867035 5.810878 3.162759 3.725841 3.188431 2.623985 3.076313 0.987526 1.566531 0.000000 3.798239 3.416052 4.713617 3.137636 7.175864 3.744810 2.825646 1.962741 2.691559 3.051285 3.527894 1.717690 6.577283 7.093891 3.998673 4.917342 4.316595 5.204351 3.970212 3.893336 4.200905 2.777152 3.388064 3.056730 0.000000 4.697947 4.295980 5.589551 3.603653 7.424347 4.331826 3.554801 2.611884 3.311865 3.853168 4.121851 2.344183 6.761393 7.161768 4.299037 5.164672 4.918616 5.770110 4.871975 4.844289 5.042102 3.366473 3.804507 3.806208 0.964337 0.000000 3.365077 3.201229 4.256747 3.330486 7.291290 2.990031 3.094815 2.402696 3.052912 3.184976 3.919998 2.214950 6.647945 7.177903 3.964705 4.936078 3.702726 4.518640 3.791883 3.632161 3.841786 1.830762 2.415550 2.258543 0.982835 1.570927 0.000000 5.311361 5.648432 6.136658 1.962949 3.819049 2.466925 6.039887 5.592900 2.880087 2.966873 6.914748 3.244804 3.164837 3.817980 0.973787 1.599512 1.922103 2.541427 3.412629 4.115071 2.838537 3.904155 4.619653 4.400389 4.173669 4.569527 3.912314 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8946,1.0494,.7748;3.2288,.1196,.7513;3.5965,1.6048,1.1318;-1.4814,-.9792,.2053;-5.4904,-.5582,1.1235;-.1734,1.9388,-.9187;3.2701,-1.5588,.4677;2.7096,-1.8748,-.2588;-.599,-1.3887,.6317;-.1768,-.6213,1.1858;3.887,-2.2579,.7038;.0243,-1.5894,-.1134;-5.1203,-.4455,.2414;-5.8143,-.687,-.3814;-2.5066,-.2484,-.4332;-3.4522,-.3262,-.176;-.9429,2.0888,-.3342;-1.2099,3.0078,-.4487;.2992,.6705,1.7875;1.251,.8534,1.6727;-.1665,1.3849,1.3174;1.4655,1.2283,-1.5298;1.884,1.6615,-2.2832;2.0915,1.311,-.7705;1.1547,-1.5286,-1.4054;.9785,-2.0329,-2.2082;1.2476,-.5846,-1.6626;-2.2551,.6914,-.4754; 1.1454649 0.4157181 0.3838109 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= 1.40D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668325816750 -688.687131948283 -0.018806131534 -688.687226013512 -0.000094065228 -688.687275729955 -0.000049716443 -688.687286921696 -0.000011191741 -688.687287089049 -0.000000167353 -688.687287139571 -0.000000050522 -688.687287141680 -0.000000002109 -688.687287141731 -0.000000000051 -688.687287142 9 6.863786130549e+02 -2.822812008309e+03 8.443059926866e+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. PT1175.600S Tue Aug 1 12:37:15 2023 -19.30311 -19.28783 -19.28458 -19.27368 -19.27257 -19.26431 -19.26033 -19.25851 -19.25804 -1.21047 -1.17941 -1.17019 -1.16176 -1.15855 -1.15534 -1.14683 -1.14263 -1.13858 -0.71234 -0.70433 -0.70063 -0.69329 -0.68934 -0.68401 -0.67717 -0.67337 -0.67280 -0.66625 -0.58300 -0.57944 -0.55793 -0.55089 -0.54775 -0.54075 -0.53008 -0.51305 -0.50335 -0.48621 -0.48226 -0.47313 -0.47052 -0.46078 -0.45706 -0.45531 -0.45427 -0.13628 -0.10220 -0.09643 -0.08893 -0.07895 -0.06263 -0.04413 -0.03016 -0.01779 -0.01517 -0.00960 -0.00571 0.00136 0.00600 0.01402 0.01766 0.02031 0.02688 0.03827 0.04587 0.04988 0.05672 0.06150 0.06507 0.07465 0.07620 0.08586 0.08931 0.09599 0.09824 0.10237 0.11271 0.11943 0.12083 0.12518 0.12847 0.13399 0.13614 0.14189 0.15326 0.15459 0.16111 0.17421 0.17968 0.18255 0.19981 0.21797 0.22070 0.23672 0.25397 0.26750 0.29701 0.31025 0.31944 0.32182 0.34208 0.35288 0.36001 0.36763 0.37082 0.37186 0.38025 0.38335 0.39400 0.39520 0.40623 0.41736 0.41907 0.43029 0.43973 0.45239 0.46502 0.47311 0.47902 0.49570 0.50534 0.51377 0.51590 0.52318 0.54059 0.54577 0.55927 0.57151 0.57620 0.58436 0.59862 0.60268 0.62739 0.63124 0.64024 0.64909 0.66055 0.67082 0.68350 0.68713 0.70076 0.71139 0.72086 0.72564 0.72938 0.73614 0.75049 0.75638 0.76297 0.76751 0.78005 0.78146 0.79128 0.79329 0.80225 0.81107 0.81264 0.82040 0.83068 0.83461 0.85033 0.85325 0.86604 0.86933 0.87346 0.88602 0.89199 0.91208 0.91738 0.92082 0.92710 0.93507 0.94739 0.95303 0.96705 0.97101 0.97838 0.99956 1.00408 1.00665 1.01545 1.02460 1.03527 1.03822 1.04295 1.04802 1.06005 1.06707 1.08276 1.08800 1.09555 1.10679 1.11854 1.12309 1.13471 1.14468 1.15690 1.16378 1.16850 1.18606 1.19470 1.20208 1.20838 1.22491 1.22842 1.23702 1.24661 1.26590 1.27434 1.28952 1.30220 1.31431 1.31623 1.33955 1.35775 1.36600 1.37376 1.37727 1.38229 1.39685 1.41347 1.42714 1.42921 1.44890 1.46086 1.47753 1.48884 1.49497 1.50798 1.53363 1.54570 1.56779 1.58902 1.60497 1.61873 1.63542 1.65320 1.67194 1.70776 1.72669 1.75460 1.77726 1.80468 1.86030 1.86571 1.89425 1.92234 1.96003 1.98537 2.01459 2.04521 2.06257 2.08644 2.10700 2.11608 2.14058 2.16258 2.55371 2.56085 2.56700 2.58163 2.60168 2.61089 2.62277 2.63669 2.64980 2.67128 2.69117 2.74581 2.75361 2.78138 2.81719 2.82994 2.84751 2.88708 2.90114 2.92785 2.95253 2.97959 3.00719 3.01551 3.03907 3.05553 3.08291 3.08874 3.09793 3.10873 3.13150 3.13659 3.16253 3.17204 3.17664 3.18676 3.19938 3.20799 3.21031 3.22129 3.24028 3.24571 3.25814 3.27350 3.28049 3.28393 3.30227 3.31255 3.31586 3.32186 3.32365 3.33412 3.33700 3.36631 3.36846 3.37245 3.38895 3.39497 3.40535 3.42017 3.42473 3.43056 3.44970 3.47178 3.56461 3.63486 3.64777 3.68904 3.70735 3.72421 3.74612 3.76811 3.77754 3.83608 3.84586 3.87393 3.88135 3.88892 3.89357 3.92517 3.93798 3.94839 3.95741 3.96991 3.97936 3.99343 4.02129 4.03546 4.05147 4.07339 4.09341 4.10400 4.16028 4.17470 4.20863 4.23114 4.24384 4.25901 4.26583 4.28196 4.29385 4.30891 4.45086 4.45889 4.47539 4.49135 4.49911 4.50820 4.52778 4.56630 4.59814 4.65489 4.66991 4.67291 4.68070 4.69162 4.71881 4.72542 4.74373 4.75383 4.75751 4.88218 4.90156 4.93790 4.94938 4.97081 4.98319 5.00665 5.01428 5.02625 5.03493 5.04308 5.05824 5.06919 5.07949 5.08598 5.09645 5.10204 5.11143 5.11294 5.12096 5.13166 5.14366 5.15327 5.17397 5.18375 5.18703 5.19836 5.20876 5.22514 5.23660 5.24089 5.24641 5.27603 5.29073 5.29557 5.32071 5.32532 5.32650 5.33215 5.34722 5.35937 5.38245 5.38833 5.40027 5.41315 5.42452 5.43041 5.43361 5.44541 5.45134 5.45728 5.46885 5.48270 5.49193 5.50331 5.51369 5.53633 5.55060 5.57268 5.58185 5.61488 5.62286 5.63794 5.64735 5.65000 5.66228 5.67751 5.70927 5.72201 5.74308 5.78590 6.55627 6.64637 6.79419 6.80888 6.82896 6.83901 6.84844 6.85958 6.86419 6.86985 6.88389 6.88826 6.89275 6.90048 6.93471 6.93997 6.96459 6.98608 7.02060 14.20480 14.20853 14.21523 14.21876 14.22309 14.23017 14.23342 14.23870 14.25125 14.25740 14.26832 14.26968 14.28251 14.29718 14.30324 14.30520 14.31152 14.32231 14.32384 14.32769 14.33958 14.34423 14.35742 14.36014 14.36416 14.38471 14.39452 14.53485 14.53556 14.53697 14.54181 14.54642 14.55702 14.57993 14.58175 14.69222 14.78663 14.89403 14.89872 14.90656 14.90874 14.92550 14.94212 14.95712 14.96244 49.83889 49.85096 49.86385 49.86805 49.89217 49.89551 49.92422 49.94227 49.95666 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 -0.684183 0.413837 0.293051 0.589993 0.250401 0.360113 -0.584510 0.324368 -0.710740 0.533740 0.269663 0.427353 -0.502880 0.251779 -0.775468 0.478675 -0.622896 0.285612 -0.605080 0.342606 0.292885 -0.679996 0.287379 0.403231 -0.646679 0.287242 0.374317 0.346189 1.00000 0.1085 0.9985 -2.8682 3.0389 9.7730 -35.1962 -47.7390 1.9691 -3.3980 0.2841 34.1604 -10.8088 -23.3515 1.9691 -3.3980 0.2841 -164.4147 20.1250 -33.9281 30.1202 -37.6026 35.6381 11.3072 -0.6335 -19.1898 2.0833 -330.6114 -459.3343 -368.7961 203.0653 13.6268 -87.5969 -1.1833 -56.5313 1.0805 -321.7914 -328.2009 -123.8066 -20.7939 10.9481 24.7367 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-187 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF46 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6872871 RMSD=7.252e-09 Dipole=0.0794552,-0.2996872,-1.1547162 Quadrupole=19.9438158,-5.1483085,-14.7955073,-9.1821125,10.1017453,-2.4779635 PG=C01 [X(H19O9)] 0 -3.1762983244 -0.0633724323 0.1025789358 0 -3.1857727961 0.9246560895 0.1264487175 0 -4.0773899789 -0.3695018083 0.2539979151 0 1.6308955446 0.4131754173 0.6050273752 0 5.0034846939 -1.3672261574 2.2013285666 0 -0.2584165679 -1.8412397592 -1.0793636079 0 -2.6317979845 2.5322882656 0.0396902548 0 -1.8574871903 2.6785599856 -0.526731469 0 0.8534426188 1.0720973044 0.9038164887 0 0.1011995031 0.4633624655 1.2749593866 0 -3.0314024709 3.3846530686 0.2367519324 0 0.5016504637 1.5060574338 0.0840946078 0 4.8160456065 -1.3061118604 1.2586184994 0 5.6677771983 -1.2796789533 0.8095447785 0 2.4844501659 -0.5855546454 0.0882541887 0 3.3271991866 -0.8406974261 0.525244227 0 0.2790478688 -2.2683140811 -0.3829608045 0 0.2595961802 -3.2168335707 -0.5527834984 0 -0.8769800798 -0.6234941352 1.6206386649 0 -1.7894191191 -0.4721570086 1.3089861853 0 -0.5713966162 -1.428194566 1.1652780452 0 -1.4159880698 -0.5949457097 -1.8985615532 0 -1.77736156 -0.8256269623 -2.7626193017 0 -2.1840766972 -0.5012794109 -1.2849861305 0 -0.2834359535 1.8901944319 -1.3945995147 0 0.211890347 2.3458542838 -2.0852307839 0 -0.6125063638 1.0453543182 -1.7739715605 0 1.9638207994 -1.3840773038 -0.1106613825