Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization basicity/ CONF152 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:-1.2071,-4.4024,-1.4856;-1.5046,-4.6581,-2.3613;-1.5209,-5.0805,-.8837;1.3921,.6884,-1.149;1.6761,.6036,1.8687;.3195,-1.8116,-.8164;-.7211,3.9944,2.1788;-.91,4.1695,3.1031;.7386,1.4547,-1.1905;-.09,1.0957,-1.7003;-.4832,4.8371,1.7861;.472,1.6451,-.1943;2.3107,-.1278,1.7982;3.1018,.1356,2.2726;2.1094,-.6999,-.7494;2.9132,-.9639,-1.2048;-.6475,-1.8587,-.8179;-.8893,-2.7844,-1.0438;-1.1919,.3227,-2.3132;-2.0894,.6553,-2.2342;-1.1602,-.5639,-1.8898;-1.5675,-.3113,1.2731;-1.7734,-.7785,2.085;-1.29,-.9828,.6204;.1647,1.6516,1.2222;-.1425,2.5101,1.5955;-.5545,.9728,1.3436;2.325,-.5885,.2147; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228801/Gau-10750.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228801/" 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/ CONF152 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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 18 9 15 13 17 8 11 26 10 12 19 25 14 28 16 28 18 21 24 20 21 23 24 27 26 27 0.9595 0.9595 1.7071 1.008 1.6129 0.9708 0.9681 0.9595 0.9597 1.6965 1.0369 1.0487 1.479 1.4494 0.9593 1.6492 0.9608 0.9943 0.983 1.7573 1.8025 0.9605 0.9831 0.959 0.9767 1.6371 0.9853 0.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 18 18 21 10 10 20 17 23 23 24 12 12 26 13 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 28 3 18 18 15 11 26 26 10 12 12 14 28 28 16 28 28 18 21 24 21 24 24 20 21 21 19 24 27 27 26 27 27 15 106.4261 123.1273 124.6408 162.3391 106.4237 123.9159 122.8904 105.9729 105.2923 109.0757 107.2366 106.6052 122.9773 119.4151 103.8944 107.9917 106.9684 104.8631 109.3369 118.806 123.5963 91.4143 118.7628 105.5998 107.8826 159.4919 106.9612 118.5905 113.089 116.1206 105.612 108.7997 163.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 1 17 7 22 9 9 1 17 7 22 10 12 18 24 26 27 10 12 18 24 26 27 19 25 17 22 25 25 19 25 17 22 25 25 6 1 16 5 20 10 6 1 16 5 20 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.5182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1375 176.2762 173.8582 177.3805 169.8523 179.8546 174.0902 178.928 166.5613 179.8369 187.6535 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 2 2 2 3 3 3 15 15 9 9 8 8 11 11 4 4 12 12 4 4 10 10 5 5 14 4 16 6 18 24 6 6 18 18 21 21 10 20 23 23 24 24 1 1 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 17 17 17 17 17 17 9 9 15 15 25 25 25 25 19 19 19 19 25 25 25 25 14 28 28 28 28 21 21 21 22 22 22 22 22 22 21 21 25 25 25 25 6 21 24 6 21 24 10 12 16 28 12 27 12 27 20 21 20 21 26 27 26 27 28 15 15 13 13 19 19 19 23 27 23 27 23 27 17 17 12 26 12 26 -103.2348 13.4465 129.1232 105.643 -137.6757 -21.9991 -73.4495 42.0614 176.6391 -63.0459 -175.8155 66.3775 -27.5707 -145.3776 157.6223 38.4162 47.7306 -71.4755 153.9842 -84.373 -95.3517 26.2911 -123.9166 -11.2732 -135.4739 28.5854 156.3404 -42.1002 -161.4751 68.3406 -96.9012 36.5722 33.1477 166.6211 158.374 -68.1526 3.2074 -124.747 159.6421 -75.3671 35.2884 160.2792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 594.4622231278 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 32 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00061 0.00096 0.00150 0.00165 0.00276 0.00334 0.00451 0.00586 0.00627 0.00750 0.00905 0.01062 0.01079 0.01132 0.01238 0.01329 0.01385 0.02059 0.02474 0.02893 0.03025 0.03210 0.03415 0.03835 0.04141 0.04586 0.04777 0.05537 0.05701 0.05934 0.06895 0.07289 0.07477 0.08111 0.08404 0.08736 0.09545 0.09609 0.10442 0.10571 0.10802 0.11388 0.12554 0.12715 0.13828 0.14648 0.14856 0.15351 0.15857 0.15957 0.16077 0.16274 0.18389 0.19684 0.20694 0.29673 0.36815 0.39639 0.44487 0.46465 0.48645 0.49646 0.50254 0.50768 0.51335 0.52048 0.53616 0.55138 0.55433 0.55558 0.55578 0.55615 0.55623 0.55703 0.56027 0.68669 1.10174 -3.30019670e-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 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 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 1.82003 1.81982 3.31832 1.89723 3.11974 1.84158 1.84009 1.81999 1.81994 3.27402 1.94547 1.96781 2.84654 2.80614 1.81701 3.18242 1.82166 1.87527 1.85390 3.38641 3.43690 1.81824 1.85761 1.81748 1.85050 3.18944 1.85865 1.87483 1.85858 2.19964 2.22213 2.82964 1.85952 2.20564 2.21558 1.85091 1.85495 1.91420 1.89376 1.96297 2.31618 2.10301 1.79092 1.88405 1.87220 1.85545 1.94754 2.08705 2.10213 1.57725 2.20808 1.87031 1.90861 2.69594 1.87944 2.19043 2.00970 2.05329 1.85416 1.90347 2.77542 2.90655 2.99252 3.14057 3.00175 3.15247 2.88483 3.18237 3.05032 3.11627 2.86372 3.12494 3.29993 -1.67373 0.43056 2.34793 1.56059 -2.61830 -0.70094 -1.27028 0.76617 3.01325 -1.17758 -2.42910 1.73531 0.61873 -1.50004 3.02064 0.75086 1.08582 -1.18396 2.62841 -1.49874 -1.70844 0.44760 -2.60097 -0.19709 -2.78224 0.53671 2.77506 -0.53507 -2.65474 1.43118 -2.04959 0.53905 0.22482 2.81346 2.38771 -1.30684 -0.18324 -2.63056 3.06503 -1.00764 0.68444 2.89496 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -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 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00002 -0.00017 0.00000 0.00001 0.00000 0.00000 0.00013 0.00003 0.00003 -0.00008 -0.00007 0.00001 0.00008 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00004 -0.00006 -0.00015 -0.00003 0.00008 0.00006 0.00001 -0.00001 -0.00000 -0.00003 -0.00020 -0.00013 0.00005 0.00005 -0.00000 -0.00002 -0.00017 -0.00005 -0.00000 0.00016 0.00004 -0.00008 -0.00013 -0.00000 0.00011 -0.00002 0.00002 -0.00019 -0.00014 0.00010 0.00005 0.00012 0.00007 0.00002 -0.00006 0.00013 0.00011 0.00006 0.00001 0.00004 0.00002 -0.00003 -0.00027 -0.00001 0.00053 0.00027 0.00049 0.00094 0.00068 0.00091 0.00018 0.00018 -0.00023 -0.00016 -0.00091 -0.00107 0.00087 0.00072 0.00009 0.00033 0.00008 0.00032 -0.00012 -0.00007 -0.00010 -0.00006 0.00088 -0.00031 0.00055 0.00019 0.00028 0.00068 0.00085 0.00062 0.00017 -0.00006 0.00028 0.00005 0.00035 0.00012 -0.00068 -0.00045 -0.00036 -0.00043 -0.00001 -0.00007 0.00000 0.00000 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00002 -0.00000 -0.00008 -0.00000 0.00001 -0.00000 0.00005 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 0.00000 -0.00005 0.00001 -0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00004 -0.00008 0.00006 0.00013 0.00001 -0.00000 -0.00005 0.00001 -0.00000 0.00003 -0.00000 0.00003 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00003 0.00005 0.00006 -0.00003 0.00001 0.00003 -0.00007 0.00009 0.00007 -0.00006 0.00001 -0.00002 -0.00000 0.00001 -0.00012 0.00002 0.00011 0.00049 0.00046 0.00044 -0.00017 -0.00020 -0.00023 0.00009 0.00008 0.00002 0.00017 0.00018 0.00012 -0.00006 -0.00012 0.00004 0.00001 0.00003 0.00000 -0.00014 -0.00010 -0.00014 -0.00009 0.00019 -0.00017 0.00001 -0.00007 0.00008 0.00015 0.00019 0.00015 -0.00015 -0.00001 -0.00008 0.00007 -0.00009 0.00006 -0.00015 -0.00018 0.00017 0.00030 0.00008 0.00021 0.00001 0.00001 0.00009 0.00003 -0.00012 0.00000 0.00001 0.00001 0.00001 0.00014 0.00002 0.00003 -0.00003 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00007 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00009 -0.00006 -0.00019 -0.00003 0.00007 0.00006 0.00004 -0.00002 -0.00002 0.00001 -0.00024 -0.00021 0.00011 0.00019 0.00001 -0.00002 -0.00022 -0.00004 -0.00000 0.00019 0.00004 -0.00005 -0.00013 -0.00001 0.00011 0.00002 0.00001 -0.00016 -0.00010 0.00016 0.00002 0.00012 0.00010 -0.00005 0.00003 0.00020 0.00006 0.00007 -0.00001 0.00004 0.00003 -0.00014 -0.00026 0.00011 0.00103 0.00073 0.00093 0.00077 0.00048 0.00068 0.00028 0.00026 -0.00021 0.00001 -0.00073 -0.00095 0.00082 0.00060 0.00012 0.00034 0.00011 0.00032 -0.00026 -0.00017 -0.00024 -0.00015 0.00107 -0.00048 0.00056 0.00012 0.00036 0.00083 0.00104 0.00078 0.00001 -0.00006 0.00020 0.00012 0.00025 0.00018 -0.00083 -0.00063 -0.00019 -0.00012 0.00007 0.00014 1.82004 1.81983 3.31840 1.89726 3.11962 1.84158 1.84010 1.81999 1.81995 3.27416 1.94549 1.96784 2.84651 2.80608 1.81702 3.18243 1.82166 1.87529 1.85390 3.38648 3.43688 1.81825 1.85762 1.81749 1.85051 3.18941 1.85864 1.87484 1.85857 2.19973 2.22207 2.82944 1.85949 2.20570 2.21564 1.85095 1.85493 1.91418 1.89376 1.96273 2.31596 2.10312 1.79111 1.88406 1.87218 1.85523 1.94751 2.08705 2.10233 1.57729 2.20803 1.87018 1.90860 2.69605 1.87947 2.19044 2.00954 2.05320 1.85432 1.90349 2.77554 2.90666 2.99246 3.14060 3.00194 3.15253 2.88489 3.18236 3.05036 3.11630 2.86358 3.12468 3.30003 -1.67270 0.43129 2.34886 1.56136 -2.61783 -0.70026 -1.27000 0.76643 3.01304 -1.17757 -2.42984 1.73436 0.61955 -1.49944 3.02077 0.75120 1.08593 -1.18364 2.62814 -1.49891 -1.70868 0.44745 -2.59990 -0.19757 -2.78168 0.53683 2.77542 -0.53424 -2.65370 1.43195 -2.04957 0.53899 0.22502 2.81359 2.38796 -1.30666 -0.18406 -2.63119 3.06484 -1.00776 0.68451 2.89509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001696 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.628281e-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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 18 9 15 13 17 8 11 26 10 12 19 25 14 28 16 28 18 21 24 20 21 23 24 27 26 27 0.9631 0.963 1.756 1.004 1.6509 0.9745 0.9737 0.9631 0.9631 1.7325 1.0295 1.0413 1.5063 1.4849 0.9615 1.6841 0.964 0.9924 0.981 1.792 1.8187 0.9622 0.983 0.9618 0.9792 1.6878 0.9836 0.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 18 18 21 10 10 20 17 23 23 24 12 12 26 13 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 28 3 18 18 15 11 26 26 10 12 12 14 28 28 16 28 28 18 21 24 21 24 24 20 21 21 19 24 27 27 26 27 27 15 106.4885 126.0301 127.3187 162.1263 106.5425 126.3738 126.9433 106.0491 106.2809 109.6757 108.5042 112.4701 132.7072 120.4936 102.6121 107.9484 107.269 106.3093 111.5861 119.5789 120.4434 90.3696 126.5139 107.1609 109.3555 154.4659 107.6842 125.5025 115.1474 117.6449 106.2356 109.0607 159.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 9 1 17 7 22 9 9 1 17 7 10 12 18 24 26 27 10 12 18 24 26 19 25 17 22 25 25 19 25 17 22 25 6 1 16 5 20 10 6 1 16 5 20 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.5333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.4587 179.9414 171.9874 180.6234 165.2884 182.3366 174.7705 178.5491 164.0791 179.046 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 2 2 2 3 3 3 15 15 9 9 8 8 11 11 4 4 12 12 4 4 10 10 5 5 14 4 16 6 18 24 6 6 18 18 21 21 10 20 23 23 24 1 1 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 17 17 17 17 17 17 19 19 22 22 22 17 17 17 17 17 17 9 9 15 15 25 25 25 25 19 19 19 19 25 25 25 25 14 28 28 28 28 21 21 21 22 22 22 22 22 22 21 21 25 25 25 6 21 24 6 21 24 10 12 16 28 12 27 12 27 20 21 20 21 26 27 26 27 28 15 15 13 13 19 19 19 23 27 23 27 23 27 17 17 12 26 12 -95.8974 24.6694 134.5265 89.4154 -150.0178 -40.1607 -72.7816 43.8982 172.6465 -67.4704 -139.1772 99.4262 35.4507 -85.9459 173.0702 43.0212 62.213 -67.8359 150.5966 -85.8715 -97.8863 25.6456 -149.0243 -11.2923 -159.4108 30.7514 158.9993 -30.657 -152.1055 82.0004 -117.4327 30.8855 12.8815 161.1996 136.8056 -74.8763 -10.4986 -150.7203 175.6131 -57.7335 39.2153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240650534 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2071,-4.4024,-1.4856;-1.5046,-4.6581,-2.3613;-1.5209,-5.0805,-.8837;1.3921,.6884,-1.149;1.6761,.6036,1.8687;.3194,-1.8116,-.8164;-.7211,3.9944,2.1788;-.91,4.1695,3.1031;.7385,1.4547,-1.1905;-.09,1.0957,-1.7003;-.4832,4.8371,1.7861;.472,1.6451,-.1943;2.3107,-.1278,1.7983;3.1018,.1356,2.2726;2.1094,-.6999,-.7494;2.9132,-.9639,-1.2048;-.6475,-1.8587,-.8179;-.8893,-2.7844,-1.0438;-1.1918,.3227,-2.3132;-2.0894,.6553,-2.2342;-1.1602,-.564,-1.8898;-1.5675,-.3113,1.2731;-1.7734,-.7785,2.085;-1.29,-.9828,.6204;.1647,1.6516,1.2221;-.1425,2.5101,1.5955;-.5545,.9728,1.3436;2.325,-.5884,.2147; 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0.9487069 0.4027486 0.3817289 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= 315 315 315 315 315 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 1.18318835e-01 1.53941288e-01 -7.39088178e-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 0.001107307 0.002981181 0.000923231 -0.000885630 -0.001269830 -0.003841890 -0.000916853 -0.003027118 0.002547868 -0.000897819 0.001300478 -0.000491564 -0.002573030 0.003392352 0.000763397 0.004379751 0.000129506 -0.000040852 0.000546744 -0.002674812 -0.001517164 -0.001196960 0.000789166 0.003844809 0.000595182 -0.000049700 -0.000975641 0.001683333 0.001233931 0.001237476 0.000436962 0.003648180 -0.001671437 0.000649293 -0.000350294 -0.001779169 -0.001028787 -0.001631717 -0.001657977 0.002770784 0.000269975 0.002670824 -0.003636155 -0.000887534 -0.000658712 0.002330381 -0.001545085 -0.001398011 -0.001045233 0.002199502 0.000286610 0.000107972 -0.000978278 0.000031977 0.000782524 0.000427000 -0.000966593 -0.003103418 0.000765866 -0.001140151 -0.001016550 -0.001514936 0.000806924 0.000289070 0.002147981 -0.000642568 -0.001745400 -0.001813541 0.002938318 -0.000061282 -0.002717473 -0.002001901 0.001227440 -0.000868920 0.001729672 -0.000051068 -0.000335008 0.000260217 -0.000144802 0.001084552 0.000338066 0.001396243 -0.000705422 0.000404241 0.004379751 0.001724036 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.656782465602 -688.656784134051 -0.000001668449 -688.656784146940 -0.000000012889 -688.656784149380 -0.000000002440 -688.656784150331 -0.000000000950 -688.656784150342 -0.000000000011 -688.656784150 6 6.864442496767e+02 -2.798837970265e+03 8.325276865295e+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) PT12386.500S Tue Aug 1 12:19:11 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 -0.613350 0.303599 0.306605 0.363771 0.345828 0.335711 -0.611968 0.306372 -0.534439 0.473740 0.303471 0.454860 -0.619225 0.306555 -0.723416 0.337794 -0.807769 0.525356 -0.617085 0.293527 0.368880 -0.653749 0.302421 0.376093 -0.879633 0.519741 0.430389 0.405923 1.00000 -19.31176 -19.27712 -19.26919 -19.26656 -19.26575 -19.26242 -19.25529 -19.25440 -19.24840 -1.21936 -1.16570 -1.16173 -1.15882 -1.15435 -1.15062 -1.14232 -1.13612 -1.12980 -0.71944 -0.71175 -0.69413 -0.68592 -0.68275 -0.67896 -0.67547 -0.67061 -0.66752 -0.66297 -0.58734 -0.56954 -0.55338 -0.55073 -0.52972 -0.52616 -0.51755 -0.51141 -0.50117 -0.47919 -0.46907 -0.46348 -0.46061 -0.45726 -0.45627 -0.44955 -0.44362 -0.12353 -0.10219 -0.09197 -0.08075 -0.07265 -0.06170 -0.03895 -0.01941 -0.01826 -0.01321 -0.00860 -0.00280 -0.00074 0.00777 0.01556 0.01731 0.02588 0.03162 0.04393 0.04521 0.05379 0.06219 0.06666 0.06879 0.07606 0.07821 0.09026 0.09309 0.09862 0.10219 0.10761 0.11147 0.11507 0.12426 0.13048 0.13334 0.13389 0.14412 0.15271 0.15675 0.15897 0.16936 0.17304 0.17737 0.19506 0.19810 0.21307 0.23461 0.24119 0.27389 0.28467 0.29481 0.32570 0.34694 0.36356 0.36907 0.37258 0.37820 0.39232 0.39903 0.40251 0.40896 0.41307 0.42426 0.43436 0.44155 0.46273 0.47934 0.49520 0.50449 0.51292 0.52734 0.55540 0.57476 0.77589 0.78928 0.79214 0.80292 0.81403 0.81773 0.82862 0.84718 0.85627 0.85687 0.86240 0.86934 0.89211 0.90592 0.91423 0.92413 0.93271 0.93527 0.93836 0.94593 0.95478 0.96809 0.98177 0.99614 1.00652 1.01902 1.03741 1.07220 1.09570 1.12368 1.12640 1.13905 1.14407 1.15508 1.16691 1.17509 1.17991 1.20744 1.22199 1.24042 1.25719 1.26818 1.27352 1.27943 1.29718 1.30866 1.32454 1.33890 1.35050 1.36338 1.37231 1.37970 1.38690 1.40247 1.41563 1.43461 1.45470 1.45967 1.48132 1.50017 1.51629 1.52918 1.55022 1.55384 1.57653 1.58861 1.59845 1.63790 1.68807 1.71713 1.73952 1.74690 1.79069 1.84970 1.85168 1.89142 1.89659 1.91845 1.92049 1.95047 1.95650 2.02771 2.08044 2.11742 2.11948 2.13941 2.14340 2.16456 2.21462 2.22130 2.23532 2.24936 2.25405 2.26338 2.28562 2.33674 2.35584 2.36338 2.42150 2.43057 2.44044 2.50821 2.51565 2.55292 2.58849 2.59081 2.62462 2.63901 2.65291 2.69284 2.69967 2.74684 2.93764 2.94130 2.94217 2.96804 2.97593 2.99584 3.00099 3.00296 3.00558 3.00863 3.02019 3.02858 3.03706 3.04497 3.04619 3.10131 3.14038 3.15585 3.16122 3.17011 3.18134 3.19179 3.20157 3.21576 3.23373 3.24880 3.43402 3.56021 3.56234 3.56432 3.58294 3.59142 3.60287 3.61606 3.63077 3.69491 3.70906 3.73140 3.73276 3.77150 3.78533 3.79211 3.79913 3.82364 3.83804 4.79972 4.80080 4.82466 4.83903 4.85118 4.86665 4.91683 4.92811 5.00624 5.19371 5.23748 5.24411 5.25422 5.26497 5.29257 5.32944 5.37238 5.48846 5.49050 5.50527 5.51987 5.54073 5.55355 5.56484 5.58885 5.59499 5.65299 49.72036 49.72691 49.73731 49.75255 49.76161 49.78151 49.80034 49.82315 49.83751 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 -0.624685 0.305633 0.307735 0.370205 0.353960 0.342481 -0.627261 0.307683 -0.514960 0.456749 0.309278 0.463890 -0.663734 0.332639 -0.721620 0.340451 -0.805272 0.521711 -0.637898 0.310450 0.369387 -0.673320 0.317257 0.371216 -0.886431 0.540957 0.427619 0.405881 1.00000 -2.90852801e-02 1.45105331e-02 -7.17873952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0739 0.0369 -1.8247 1.8265 18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060 39.1016 -13.3042 -25.7974 -2.3915 0.1765 0.1060 -6.1204 25.5729 -34.2016 17.3942 -52.3142 -76.2786 -17.6466 -0.1161 17.4169 -13.3549 194.6820 -421.5448 -484.9519 -141.7618 81.7348 25.3840 -55.0627 37.4014 45.8801 -364.5036 -336.5940 -148.0898 -22.9211 -48.5921 -8.9393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6567842 6.403E-9 5.671E-6 -10.6587659,19.3034053,-8.6446394,1.7527179,4.074358,18.9326909 C01 [X(H19O9)] -0.2298699 -0.3205895 0.6006511 -0.000003910 0.000005645 -0.000003709 0.000000509 -0.000006073 -0.000001821 0.000000596 -0.000003207 0.000002596 0.000011807 0.000003331 -0.000005453 -0.000002683 0.000000850 -0.000009212 0.000003930 0.000005067 -0.000006242 0.000001113 -0.000001841 -0.000000708 0.000001590 0.000000990 0.000003546 -0.000009648 -0.000004590 -0.000010208 0.000003286 0.000002777 0.000009811 -0.000001711 0.000002322 -0.000000925 0.000003763 0.000000429 0.000002944 -0.000004976 -0.000000031 0.000010718 0.000009271 -0.000004847 -0.000005867 -0.000001990 0.000019036 0.000000264 0.000000530 -0.000004763 -0.000000048 -0.000011766 -0.000013852 0.000007796 0.000006429 0.000002769 0.000001644 0.000002244 -0.000005402 -0.000007250 -0.000003870 -0.000000379 -0.000002089 -0.000004620 0.000011406 0.000004317 0.000001365 -0.000005985 -0.000000634 -0.000003306 0.000003820 0.000003973 0.000004408 0.000001996 -0.000001836 -0.000001219 -0.000000990 -0.000009687 -0.000001492 -0.000002821 0.000002044 -0.000003087 0.000002983 0.000007579 0.000003437 -0.000008639 0.000008457 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1824,-4.4451,-1.3954;-1.397,-4.7999,-2.2647;-1.2868,-5.1705,-.7707;1.359,.6953,-1.1709;1.6484,.6528,1.8469;.3768,-1.7444,-.8437;-.5143,4.0512,2.3753;-.2279,4.3747,3.236;.7145,1.4649,-1.1858;-.1127,1.1334,-1.7014;-1.0156,4.765,1.967;.4582,1.6503,-.1937;2.2896,-.071,1.7262;2.9563,-.0064,2.416;2.0743,-.7484,-.8109;2.8492,-1.046,-1.3009;-.5931,-1.8301,-.8427;-.8026,-2.7704,-1.0284;-1.1892,.3253,-2.3775;-2.0885,.6122,-2.5641;-1.2123,-.5532,-1.937;-1.6445,-.2902,1.2036;-2.1273,-.7238,1.9135;-1.3382,-.9845,.5848;.1457,1.6653,1.2579;-.1039,2.5265,1.6621;-.5956,1.0191,1.3887;2.3401,-.6279,.1376; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization basicity/ CONF152 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:-1.1824,-4.4451,-1.3954;-1.397,-4.7999,-2.2647;-1.2868,-5.1705,-.7707;1.359,.6953,-1.1709;1.6484,.6528,1.8469;.3768,-1.7444,-.8437;-.5143,4.0512,2.3753;-.2279,4.3747,3.236;.7145,1.4649,-1.1858;-.1127,1.1334,-1.7014;-1.0156,4.765,1.967;.4582,1.6503,-.1937;2.2896,-.071,1.7262;2.9563,-.0064,2.416;2.0743,-.7484,-.8109;2.8492,-1.046,-1.3009;-.5931,-1.8301,-.8427;-.8026,-2.7704,-1.0284;-1.1892,.3253,-2.3775;-2.0885,.6122,-2.5641;-1.2123,-.5532,-1.937;-1.6445,-.2902,1.2036;-2.1273,-.7238,1.9135;-1.3382,-.9845,.5848;.1457,1.6653,1.2579;-.1039,2.5265,1.6621;-.5956,1.0191,1.3887;2.3401,-.6279,.1376; Optimization basicity/ CONF152 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/CONF152/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 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 17 19 19 22 22 22 25 25 2 3 18 9 15 13 17 8 11 26 10 12 19 25 14 28 16 28 18 21 24 20 21 23 24 27 26 27 0.9631 0.963 1.756 1.004 1.6509 0.9745 0.9737 0.9631 0.9631 1.7325 1.0295 1.0413 1.5063 1.4849 0.9615 1.6841 0.964 0.9924 0.981 1.792 1.8187 0.9622 0.983 0.9618 0.9792 1.6878 0.9836 0.9921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 9 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 18 18 21 10 10 20 17 23 23 24 12 12 26 13 1 1 1 4 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 28 3 18 18 15 11 26 26 10 12 12 14 28 28 16 28 28 18 21 24 21 24 24 20 21 21 19 24 27 27 26 27 27 15 106.4885 126.0301 127.3187 162.1263 106.5425 126.3738 126.9433 106.0491 106.2809 109.6757 108.5042 112.4701 132.7072 120.4936 102.6121 107.9484 107.269 106.3093 111.5861 119.5789 120.4434 90.3696 126.5139 107.1609 109.3555 154.4659 107.6842 125.5025 115.1474 117.6449 106.2356 109.0607 159.0197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 9 1 17 7 22 9 9 1 17 7 22 10 12 18 24 26 27 10 12 18 24 26 27 19 25 17 22 25 25 19 25 17 22 25 25 6 1 16 5 20 10 6 1 16 5 20 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.5333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.4587 179.9414 171.9874 180.6234 165.2884 182.3366 174.7705 178.5491 164.0791 179.046 189.0718 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 2 2 2 3 3 3 15 15 9 9 8 8 11 11 4 4 12 12 4 4 10 10 5 5 14 4 16 6 18 24 6 6 18 18 21 21 10 20 23 23 24 24 1 1 1 1 1 1 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 17 17 17 17 17 17 17 17 17 19 19 22 22 22 22 17 17 17 17 17 17 9 9 15 15 25 25 25 25 19 19 19 19 25 25 25 25 14 28 28 28 28 21 21 21 22 22 22 22 22 22 21 21 25 25 25 25 6 21 24 6 21 24 10 12 16 28 12 27 12 27 20 21 20 21 26 27 26 27 28 15 15 13 13 19 19 19 23 27 23 27 23 27 17 17 12 26 12 26 -95.8974 24.6694 134.5265 89.4154 -150.0178 -40.1607 -72.7816 43.8982 172.6465 -67.4704 -139.1772 99.4262 35.4507 -85.9459 173.0702 43.0212 62.213 -67.8359 150.5966 -85.8715 -97.8863 25.6456 -149.0243 -11.2923 -159.4108 30.7514 158.9993 -30.657 -152.1055 82.0004 -117.4327 30.8855 12.8815 161.1996 136.8056 -74.8763 -10.4986 -150.7203 175.6131 -57.7335 39.2153 165.8687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00023 0.00058 0.00068 0.00072 0.00074 0.00094 0.00098 0.00117 0.00151 0.00248 0.00425 0.00542 0.00599 0.00699 0.00814 0.00894 0.00976 0.01004 0.01072 0.01147 0.01258 0.01299 0.01375 0.01446 0.01514 0.01584 0.01676 0.01685 0.01786 0.01818 0.01917 0.01991 0.02080 0.02103 0.02288 0.02421 0.02592 0.02912 0.02970 0.03534 0.03693 0.03825 0.04061 0.04663 0.05407 0.06485 0.06778 0.07117 0.07449 0.08104 0.08641 0.09857 0.10371 0.10391 0.13174 0.26386 0.29553 0.33057 0.38932 0.40931 0.43784 0.44622 0.45940 0.46413 0.46984 0.47541 0.47810 0.48822 0.53454 0.53508 0.53520 0.54016 0.54028 0.54042 0.54158 0.54299 0.86953 Angle between quadratic step and forces= 74.29 degrees. 1 2 3 0.00087148 0.00000152 0.00000000 0.00000131 0.00000076 0.00000076 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 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 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 1.82003 1.81982 3.31832 1.89723 3.11974 1.84158 1.84009 1.81999 1.81994 3.27402 1.94547 1.96781 2.84654 2.80614 1.81701 3.18242 1.82166 1.87527 1.85390 3.38641 3.43690 1.81824 1.85761 1.81748 1.85050 3.18944 1.85865 1.87483 1.85858 2.19964 2.22213 2.82964 1.85952 2.20564 2.21558 1.85091 1.85495 1.91420 1.89376 1.96297 2.31618 2.10301 1.79092 1.88405 1.87220 1.85545 1.94754 2.08705 2.10213 1.57725 2.20808 1.87031 1.90861 2.69594 1.87944 2.19043 2.00970 2.05329 1.85416 1.90347 2.77542 2.90655 2.99252 3.14057 3.00175 3.15247 2.88483 3.18237 3.05032 3.11627 2.86372 3.12494 3.29993 -1.67373 0.43056 2.34793 1.56059 -2.61830 -0.70094 -1.27028 0.76617 3.01325 -1.17758 -2.42910 1.73531 0.61873 -1.50004 3.02064 0.75086 1.08582 -1.18396 2.62841 -1.49874 -1.70844 0.44760 -2.60097 -0.19709 -2.78224 0.53671 2.77506 -0.53507 -2.65474 1.43118 -2.04959 0.53905 0.22482 2.81346 2.38771 -1.30684 -0.18324 -2.63056 3.06503 -1.00764 0.68444 2.89496 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -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 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00001 0.00028 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00010 -0.00008 0.00003 0.00024 -0.00008 0.00002 -0.00026 0.00000 0.00007 -0.00002 0.00055 -0.00004 0.00000 -0.00004 0.00000 -0.00000 -0.00019 -0.00000 0.00002 -0.00003 0.00045 -0.00033 -0.00062 -0.00000 0.00007 -0.00002 0.00006 -0.00008 -0.00001 -0.00004 -0.00089 -0.00141 0.00045 0.00069 0.00004 -0.00003 -0.00049 -0.00001 0.00004 0.00033 0.00007 0.00028 0.00018 0.00003 -0.00027 0.00009 0.00012 -0.00002 0.00011 0.00027 -0.00004 0.00025 0.00007 -0.00001 0.00019 -0.00000 0.00006 0.00001 0.00010 -0.00002 0.00018 -0.00028 -0.00002 0.00012 0.00182 0.00128 0.00160 0.00028 -0.00026 0.00005 0.00011 0.00009 -0.00036 0.00052 0.00004 -0.00041 0.00098 0.00053 0.00167 0.00096 0.00172 0.00102 -0.00081 -0.00051 -0.00079 -0.00049 0.00547 -0.00187 0.00358 0.00078 0.00174 0.00158 0.00201 0.00154 -0.00093 -0.00054 -0.00062 -0.00023 -0.00041 -0.00002 -0.00175 -0.00233 0.00067 0.00107 0.00036 0.00076 0.00001 0.00001 0.00028 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00010 -0.00008 0.00003 0.00024 -0.00008 0.00002 -0.00026 0.00000 0.00007 -0.00002 0.00055 -0.00004 0.00000 -0.00004 0.00000 -0.00000 -0.00019 -0.00000 0.00002 -0.00003 0.00045 -0.00033 -0.00062 -0.00000 0.00007 -0.00002 0.00006 -0.00008 -0.00001 -0.00004 -0.00090 -0.00142 0.00045 0.00069 0.00004 -0.00003 -0.00049 -0.00001 0.00004 0.00033 0.00007 0.00028 0.00018 0.00003 -0.00027 0.00009 0.00012 -0.00002 0.00011 0.00027 -0.00004 0.00025 0.00007 -0.00001 0.00019 -0.00000 0.00006 0.00001 0.00010 -0.00002 0.00018 -0.00028 -0.00002 0.00012 0.00182 0.00128 0.00160 0.00028 -0.00026 0.00005 0.00011 0.00009 -0.00036 0.00052 0.00004 -0.00041 0.00098 0.00053 0.00167 0.00096 0.00172 0.00102 -0.00081 -0.00051 -0.00079 -0.00049 0.00547 -0.00187 0.00358 0.00078 0.00174 0.00158 0.00201 0.00154 -0.00093 -0.00054 -0.00062 -0.00023 -0.00041 -0.00002 -0.00175 -0.00233 0.00067 0.00107 0.00036 0.00076 1.82003 1.81983 3.31859 1.89724 3.11970 1.84159 1.84009 1.81999 1.81995 3.27411 1.94538 1.96785 2.84678 2.80606 1.81703 3.18216 1.82166 1.87534 1.85388 3.38696 3.43686 1.81824 1.85757 1.81749 1.85050 3.18925 1.85865 1.87486 1.85855 2.20009 2.22181 2.82902 1.85952 2.20571 2.21556 1.85097 1.85487 1.91419 1.89371 1.96208 2.31476 2.10346 1.79160 1.88409 1.87217 1.85496 1.94754 2.08708 2.10247 1.57732 2.20837 1.87049 1.90864 2.69567 1.87953 2.19056 2.00968 2.05340 1.85444 1.90343 2.77566 2.90662 2.99251 3.14076 3.00174 3.15253 2.88484 3.18247 3.05030 3.11645 2.86344 3.12492 3.30005 -1.67190 0.43184 2.34953 1.56087 -2.61857 -0.70089 -1.27017 0.76626 3.01289 -1.17706 -2.42906 1.73491 0.61971 -1.49950 3.02231 0.75182 1.08755 -1.18295 2.62759 -1.49925 -1.70923 0.44711 -2.59549 -0.19896 -2.77866 0.53749 2.77680 -0.53348 -2.65273 1.43271 -2.05052 0.53851 0.22420 2.81323 2.38730 -1.30686 -0.18498 -2.63289 3.06570 -1.00657 0.68479 2.89571 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003176 0.000872 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.191588e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 591.2329248958 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) -0.0236749871 0.000000 0.963118 0.000000 0.963007 1.543199 0.000000 5.738658 6.244098 6.447272 0.000000 6.671887 7.477391 7.026902 3.032002 0.000000 3.166871 3.808099 3.809300 2.650252 3.821369 0.000000 9.319365 10.032457 9.774081 5.229472 4.062698 6.689164 0.000000 10.007445 10.760924 10.405993 5.956345 4.393480 7.379242 0.963095 0.000000 6.210403 6.698457 6.942970 1.003971 3.275569 3.245067 4.569540 5.376642 0.000000 5.688310 6.096768 6.479441 1.624596 3.990351 3.042524 5.029332 5.907410 1.029496 0.000000 9.806040 10.466119 10.309297 5.661103 4.901159 7.225720 0.963071 1.543774 4.881018 5.240303 0.000000 6.425613 7.023900 7.064003 1.636609 2.564331 3.457296 3.648292 4.433567 1.041322 1.692961 4.067213 0.000000 6.397773 7.202802 6.710396 3.137906 0.974520 3.614318 5.027531 5.327487 3.649644 4.355450 5.862551 3.162757 0.000000 7.166439 7.989872 7.404509 3.988728 1.571301 4.505586 5.339515 5.477700 4.490417 5.260316 6.224409 3.974396 0.961522 0.000000 4.961212 5.529796 5.554611 1.650893 3.034550 1.968443 6.315734 6.922685 2.624559 3.019481 6.903720 2.957417 2.634697 3.426549 0.000000 5.274140 5.748987 5.865054 2.295608 3.773207 2.609542 7.128106 7.709565 3.297754 3.699113 7.706127 3.770036 3.229108 3.861119 0.963978 0.000000 2.736888 3.389352 3.412360 3.208777 4.292256 0.973731 6.704601 7.434332 3.561523 3.122578 7.181123 3.693181 4.243114 5.152087 2.878654 3.560161 0.000000 1.755977 2.449618 2.461949 4.087016 5.098318 1.574090 7.629028 8.340720 4.501509 4.020987 8.111698 4.672091 4.943284 5.799401 3.523159 4.047669 0.981043 0.000000 4.870388 5.130637 5.726656 2.843619 5.099502 3.014733 6.076749 6.988098 2.518457 1.506325 6.214158 3.039463 5.394393 6.346110 3.775965 4.398714 2.712309 3.398939 0.000000 5.268983 5.464267 6.107186 3.719269 5.781241 3.819790 6.221127 7.159590 3.237753 2.218007 6.239216 3.630663 6.167725 7.115742 4.717404 5.359686 3.341240 3.931098 0.962172 0.000000 3.929475 4.263334 4.762875 2.959235 4.894464 2.267045 6.346914 7.212017 2.889475 2.027094 6.600221 3.268738 5.090639 6.051841 3.479677 4.140464 1.792011 2.430918 0.983007 1.587142 0.000000 4.922512 5.694523 5.276617 3.953577 3.485136 3.223642 4.636575 5.281910 3.788718 3.579377 5.151044 3.184215 3.974741 4.766319 4.254150 5.199786 2.768427 3.441210 3.662019 3.899601 3.181089 0.000000 5.068400 5.882545 5.261503 4.866377 4.019337 3.861849 5.061207 5.599250 4.740412 4.535950 5.600534 4.094042 4.468815 5.158474 5.007598 5.933113 3.342748 3.820677 4.515852 4.672782 3.961352 0.961772 0.000000 3.990044 4.762324 4.400207 3.630284 3.632253 2.357751 5.407700 6.081370 3.653460 3.348693 5.922134 3.282534 3.911286 4.769965 3.694405 4.592811 1.818728 2.465427 3.242340 3.609388 2.561470 0.979245 1.567199 0.000000 6.792660 7.522443 7.272877 2.883116 1.905321 4.012006 2.715997 3.375414 2.517041 3.017778 3.385182 1.484944 2.798326 3.469188 3.718234 4.605234 4.144445 5.079533 4.098000 4.550610 4.119834 2.651738 3.362158 3.110709 0.000000 7.688605 8.412397 8.158527 3.676905 2.572055 4.975038 1.732535 2.430710 3.147620 3.640590 2.436158 2.127859 3.532741 4.043335 4.645976 5.501241 5.049160 5.982005 4.726706 5.046196 4.864847 3.243122 3.836977 3.874505 0.983557 0.000000 6.160558 6.917379 6.591752 3.236906 2.319429 3.683248 3.189604 3.848088 2.922942 3.129726 3.813474 2.003287 3.102744 3.837066 3.884710 4.833875 3.619034 4.499491 3.875337 4.244880 3.729986 1.687777 2.378859 2.283019 0.992119 1.609044 0.000000 5.415589 6.094437 5.883353 2.103721 2.245055 2.462501 5.920181 6.420331 2.962079 3.535574 6.609869 2.973449 1.684066 2.440726 0.992353 1.582275 3.318142 3.978203 4.437374 5.333762 4.114461 4.138486 4.808300 3.722409 3.365871 4.271684 3.591130 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:-4.697,-.273,-1.0039;-5.4409,-.5888,-.48;-5.0531,-.0285,-1.8647;.2286,.7963,1.7397;1.6383,1.8037,-.7485;-1.878,.6023,.1433;4.5834,-.9871,-.5411;5.3051,-.5981,-1.0465;.813,-.0127,1.8494;.1768,-.8217,1.8773;4.9534,-1.7422,-.0715;1.4061,-.0624,.995;1.0302,2.5648,-.7253;1.4939,3.3363,-1.0634;-.7753,1.9325,1.0864;-1.1661,2.617,1.6413;-2.0759,-.2807,-.2162;-3.012,-.2725,-.5098;-.983,-1.7762,1.7651;-.9336,-2.7368,1.74;-1.5488,-1.4596,1.0261;.0938,-1.1773,-1.6834;-.0154,-1.3429,-2.6245;-.7639,-.8566,-1.3364;2.0578,-.009,-.3382;2.9684,-.3725,-.416;1.4592,-.4992,-.9594;-.1929,2.377,.417; 0.9487069 0.4027486 0.3817289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656784150344 -688.656784150 1 6.864442467834e+02 -2.798837944524e+03 8.325276636816e+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. 8569 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818878. 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= 3.60D+01 1.59D+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= 1.49D+00 1.99D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.91D-03 1.14D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.67D-05 5.24D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.27D-08 3.53D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.06D-11 5.40D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.61D-14 2.30D-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. 83.369 -0.191 73.663 -1.675 -1.285 69.983 90.952 -0.545 86.754 -2.051 -1.958 83.981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3904.300S Tue Aug 1 12:27:21 2023 -19.31176 -19.27712 -19.26919 -19.26656 -19.26575 -19.26242 -19.25529 -19.25440 -19.24840 -1.21936 -1.16570 -1.16173 -1.15882 -1.15435 -1.15062 -1.14232 -1.13612 -1.12980 -0.71944 -0.71175 -0.69413 -0.68592 -0.68275 -0.67896 -0.67547 -0.67061 -0.66752 -0.66297 -0.58734 -0.56954 -0.55338 -0.55073 -0.52972 -0.52616 -0.51755 -0.51141 -0.50117 -0.47919 -0.46907 -0.46348 -0.46061 -0.45726 -0.45627 -0.44955 -0.44362 -0.12353 -0.10219 -0.09197 -0.08075 -0.07265 -0.06170 -0.03895 -0.01941 -0.01826 -0.01321 -0.00860 -0.00280 -0.00074 0.00777 0.01556 0.01731 0.02588 0.03162 0.04393 0.04521 0.05379 0.06219 0.06666 0.06879 0.07606 0.07821 0.09026 0.09309 0.09862 0.10219 0.10761 0.11147 0.11507 0.12426 0.13048 0.13334 0.13389 0.14412 0.15271 0.15675 0.15897 0.16936 0.17304 0.17737 0.19506 0.19810 0.21307 0.23461 0.24119 0.27389 0.28467 0.29481 0.32570 0.34694 0.36356 0.36907 0.37258 0.37820 0.39232 0.39903 0.40251 0.40896 0.41307 0.42426 0.43436 0.44155 0.46273 0.47934 0.49520 0.50449 0.51292 0.52734 0.55540 0.57476 0.77589 0.78928 0.79214 0.80292 0.81403 0.81773 0.82862 0.84718 0.85627 0.85687 0.86240 0.86934 0.89211 0.90592 0.91423 0.92413 0.93271 0.93527 0.93836 0.94593 0.95478 0.96809 0.98177 0.99614 1.00652 1.01902 1.03741 1.07220 1.09570 1.12368 1.12640 1.13905 1.14407 1.15508 1.16691 1.17509 1.17991 1.20744 1.22199 1.24042 1.25719 1.26818 1.27352 1.27943 1.29718 1.30866 1.32454 1.33890 1.35050 1.36338 1.37231 1.37970 1.38690 1.40247 1.41563 1.43461 1.45470 1.45967 1.48132 1.50017 1.51629 1.52918 1.55022 1.55384 1.57653 1.58861 1.59845 1.63790 1.68807 1.71713 1.73952 1.74690 1.79069 1.84970 1.85168 1.89142 1.89659 1.91845 1.92049 1.95047 1.95650 2.02771 2.08044 2.11742 2.11948 2.13941 2.14340 2.16456 2.21462 2.22130 2.23532 2.24936 2.25405 2.26338 2.28562 2.33674 2.35584 2.36338 2.42150 2.43057 2.44044 2.50821 2.51565 2.55292 2.58849 2.59081 2.62462 2.63901 2.65291 2.69284 2.69967 2.74684 2.93764 2.94130 2.94217 2.96804 2.97593 2.99584 3.00099 3.00296 3.00558 3.00863 3.02019 3.02858 3.03706 3.04497 3.04619 3.10131 3.14038 3.15585 3.16122 3.17011 3.18134 3.19179 3.20157 3.21576 3.23373 3.24880 3.43402 3.56021 3.56234 3.56432 3.58294 3.59142 3.60287 3.61606 3.63077 3.69491 3.70906 3.73140 3.73276 3.77150 3.78533 3.79211 3.79913 3.82364 3.83804 4.79972 4.80080 4.82466 4.83903 4.85118 4.86665 4.91683 4.92811 5.00624 5.19371 5.23748 5.24411 5.25422 5.26497 5.29257 5.32944 5.37238 5.48846 5.49050 5.50527 5.51987 5.54073 5.55355 5.56484 5.58885 5.59499 5.65299 49.72036 49.72691 49.73731 49.75255 49.76161 49.78151 49.80034 49.82315 49.83751 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 -0.624685 0.305633 0.307735 0.370205 0.353960 0.342481 -0.627261 0.307683 -0.514960 0.456749 0.309278 0.463890 -0.663734 0.332639 -0.721620 0.340451 -0.805272 0.521711 -0.637898 0.310450 0.369387 -0.673320 0.317256 0.371216 -0.886431 0.540957 0.427619 0.405881 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 -0.011317 -0.010300 0.775884 0.022865 0.024712 0.058920 0.041939 0.015152 0.082145 1.00000 -2.90855269e-02 1.45101803e-02 -7.17873608e-01 8.33688719e+01 -1.91129217e-01 7.36626528e+01 -1.67525548e+00 -1.28518258e+00 6.99830376e+01 -3.0397 0.0011 0.0011 0.0013 2.0025 3.1411 26.2570 30.9909 39.6017 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 26.2566 30.9898 39.6009 45.8187 50.7209 56.5815 58.5947 70.2283 81.9437 91.2539 94.1951 106.4053 142.1209 162.2714 174.3784 189.1104 192.3387 198.2781 204.4874 219.2815 236.3488 255.8912 270.2499 291.3325 296.1253 303.6769 311.1707 319.9228 353.2640 389.1671 423.5280 441.2015 480.6497 501.4951 541.5957 581.7664 628.8669 698.1519 720.7806 740.5213 789.6815 830.6416 837.1670 875.2141 905.5461 927.6713 971.1811 1076.8054 1425.8096 1625.2942 1628.6785 1637.1511 1639.2893 1649.3177 1657.5645 1663.6110 1673.1248 1764.2942 1810.9874 2421.1793 2698.0202 3116.2412 3295.9050 3325.7750 3456.9769 3466.4022 3498.8487 3565.6279 3632.8014 3670.0463 3815.8134 3816.1621 3854.6813 3880.4903 3884.8077 3892.4926 3911.9387 3912.2730 4.1568 4.5755 1.7302 2.1745 5.2516 5.1556 3.1051 5.4656 4.3719 2.1101 1.4708 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-0.000009676 -0.000001496 -0.000002804 0.000002050 -0.000003109 0.000002957 0.000007574 0.000003438 -0.000008636 0.000008467 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1824,-4.4451,-1.3954;-1.397,-4.7999,-2.2647;-1.2868,-5.1705,-.7707;1.359,.6953,-1.1709;1.6484,.6528,1.8469;.3768,-1.7444,-.8437;-.5143,4.0512,2.3753;-.2279,4.3747,3.236;.7145,1.4649,-1.1858;-.1127,1.1334,-1.7014;-1.0156,4.765,1.967;.4582,1.6503,-.1937;2.2896,-.071,1.7262;2.9563,-.0064,2.416;2.0743,-.7484,-.8109;2.8492,-1.046,-1.3009;-.5931,-1.8301,-.8427;-.8026,-2.7704,-1.0284;-1.1892,.3253,-2.3775;-2.0885,.6122,-2.5641;-1.2123,-.5532,-1.937;-1.6445,-.2902,1.2036;-2.1273,-.7238,1.9135;-1.3382,-.9845,.5848;.1457,1.6653,1.2579;-.1039,2.5265,1.6621;-.5956,1.0191,1.3887;2.3401,-.6279,.1376; 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 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:-1.1824,-4.4451,-1.3954;-1.397,-4.7999,-2.2647;-1.2868,-5.1705,-.7707;1.359,.6953,-1.1709;1.6484,.6528,1.8469;.3768,-1.7444,-.8437;-.5143,4.0512,2.3753;-.2279,4.3747,3.236;.7145,1.4649,-1.1858;-.1127,1.1334,-1.7014;-1.0156,4.765,1.967;.4582,1.6503,-.1937;2.2896,-.071,1.7262;2.9563,-.0064,2.416;2.0743,-.7484,-.8109;2.8492,-1.046,-1.3009;-.5931,-1.8301,-.8427;-.8026,-2.7704,-1.0284;-1.1892,.3253,-2.3775;-2.0885,.6122,-2.5641;-1.2123,-.5532,-1.937;-1.6445,-.2902,1.2036;-2.1273,-.7238,1.9135;-1.3382,-.9845,.5848;.1457,1.6653,1.2579;-.1039,2.5265,1.6621;-.5956,1.0191,1.3887;2.3401,-.6279,.1376; 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/ CONF152 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 45 591.2329248958 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) -0.0236749871 0.000000 0.963118 0.000000 0.963007 1.543199 0.000000 5.738658 6.244098 6.447272 0.000000 6.671887 7.477391 7.026902 3.032002 0.000000 3.166871 3.808099 3.809300 2.650252 3.821369 0.000000 9.319365 10.032457 9.774081 5.229472 4.062698 6.689164 0.000000 10.007445 10.760924 10.405993 5.956345 4.393480 7.379242 0.963095 0.000000 6.210403 6.698457 6.942970 1.003971 3.275569 3.245067 4.569540 5.376642 0.000000 5.688310 6.096768 6.479441 1.624596 3.990351 3.042524 5.029332 5.907410 1.029496 0.000000 9.806040 10.466119 10.309297 5.661103 4.901159 7.225720 0.963071 1.543774 4.881018 5.240303 0.000000 6.425613 7.023900 7.064003 1.636609 2.564331 3.457296 3.648292 4.433567 1.041322 1.692961 4.067213 0.000000 6.397773 7.202802 6.710396 3.137906 0.974520 3.614318 5.027531 5.327487 3.649644 4.355450 5.862551 3.162757 0.000000 7.166439 7.989872 7.404509 3.988728 1.571301 4.505586 5.339515 5.477700 4.490417 5.260316 6.224409 3.974396 0.961522 0.000000 4.961212 5.529796 5.554611 1.650893 3.034550 1.968443 6.315734 6.922685 2.624559 3.019481 6.903720 2.957417 2.634697 3.426549 0.000000 5.274140 5.748987 5.865054 2.295608 3.773207 2.609542 7.128106 7.709565 3.297754 3.699113 7.706127 3.770036 3.229108 3.861119 0.963978 0.000000 2.736888 3.389352 3.412360 3.208777 4.292256 0.973731 6.704601 7.434332 3.561523 3.122578 7.181123 3.693181 4.243114 5.152087 2.878654 3.560161 0.000000 1.755977 2.449618 2.461949 4.087016 5.098318 1.574090 7.629028 8.340720 4.501509 4.020987 8.111698 4.672091 4.943284 5.799401 3.523159 4.047669 0.981043 0.000000 4.870388 5.130637 5.726656 2.843619 5.099502 3.014733 6.076749 6.988098 2.518457 1.506325 6.214158 3.039463 5.394393 6.346110 3.775965 4.398714 2.712309 3.398939 0.000000 5.268983 5.464267 6.107186 3.719269 5.781241 3.819790 6.221127 7.159590 3.237753 2.218007 6.239216 3.630663 6.167725 7.115742 4.717404 5.359686 3.341240 3.931098 0.962172 0.000000 3.929475 4.263334 4.762875 2.959235 4.894464 2.267045 6.346914 7.212017 2.889475 2.027094 6.600221 3.268738 5.090639 6.051841 3.479677 4.140464 1.792011 2.430918 0.983007 1.587142 0.000000 4.922512 5.694523 5.276617 3.953577 3.485136 3.223642 4.636575 5.281910 3.788718 3.579377 5.151044 3.184215 3.974741 4.766319 4.254150 5.199786 2.768427 3.441210 3.662019 3.899601 3.181089 0.000000 5.068400 5.882545 5.261503 4.866377 4.019337 3.861849 5.061207 5.599250 4.740412 4.535950 5.600534 4.094042 4.468815 5.158474 5.007598 5.933113 3.342748 3.820677 4.515852 4.672782 3.961352 0.961772 0.000000 3.990044 4.762324 4.400207 3.630284 3.632253 2.357751 5.407700 6.081370 3.653460 3.348693 5.922134 3.282534 3.911286 4.769965 3.694405 4.592811 1.818728 2.465427 3.242340 3.609388 2.561470 0.979245 1.567199 0.000000 6.792660 7.522443 7.272877 2.883116 1.905321 4.012006 2.715997 3.375414 2.517041 3.017778 3.385182 1.484944 2.798326 3.469188 3.718234 4.605234 4.144445 5.079533 4.098000 4.550610 4.119834 2.651738 3.362158 3.110709 0.000000 7.688605 8.412397 8.158527 3.676905 2.572055 4.975038 1.732535 2.430710 3.147620 3.640590 2.436158 2.127859 3.532741 4.043335 4.645976 5.501241 5.049160 5.982005 4.726706 5.046196 4.864847 3.243122 3.836977 3.874505 0.983557 0.000000 6.160558 6.917379 6.591752 3.236906 2.319429 3.683248 3.189604 3.848088 2.922942 3.129726 3.813474 2.003287 3.102744 3.837066 3.884710 4.833875 3.619034 4.499491 3.875337 4.244880 3.729986 1.687777 2.378859 2.283019 0.992119 1.609044 0.000000 5.415589 6.094437 5.883353 2.103721 2.245055 2.462501 5.920181 6.420331 2.962079 3.535574 6.609869 2.973449 1.684066 2.440726 0.992353 1.582275 3.318142 3.978203 4.437374 5.333762 4.114461 4.138486 4.808300 3.722409 3.365871 4.271684 3.591130 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:-4.697,-.273,-1.0039;-5.4409,-.5888,-.48;-5.0531,-.0285,-1.8647;.2286,.7963,1.7397;1.6383,1.8037,-.7485;-1.878,.6023,.1433;4.5834,-.9871,-.5411;5.3051,-.5981,-1.0465;.813,-.0127,1.8494;.1768,-.8217,1.8773;4.9534,-1.7422,-.0715;1.4061,-.0624,.995;1.0302,2.5648,-.7253;1.4939,3.3363,-1.0634;-.7753,1.9325,1.0864;-1.1661,2.617,1.6413;-2.0759,-.2807,-.2162;-3.012,-.2725,-.5098;-.983,-1.7762,1.7651;-.9336,-2.7368,1.74;-1.5488,-1.4596,1.0261;.0938,-1.1773,-1.6834;-.0154,-1.3429,-2.6245;-.7639,-.8566,-1.3364;2.0578,-.009,-.3382;2.9684,-.3725,-.416;1.4592,-.4992,-.9594;-.1929,2.377,.417; 0.9487069 0.4027486 0.3817289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656784150351 -688.656784150 1 6.864442509789e+02 -2.798837946761e+03 8.325276617227e+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. PT62.900S Tue Aug 1 12:27:29 2023 -19.31176 -19.27712 -19.26919 -19.26656 -19.26575 -19.26242 -19.25529 -19.25440 -19.24840 -1.21936 -1.16570 -1.16173 -1.15882 -1.15435 -1.15062 -1.14233 -1.13612 -1.12980 -0.71944 -0.71175 -0.69413 -0.68592 -0.68275 -0.67896 -0.67547 -0.67061 -0.66752 -0.66297 -0.58734 -0.56954 -0.55338 -0.55073 -0.52972 -0.52616 -0.51755 -0.51141 -0.50117 -0.47919 -0.46907 -0.46348 -0.46061 -0.45726 -0.45627 -0.44955 -0.44362 -0.12353 -0.10219 -0.09197 -0.08075 -0.07265 -0.06170 -0.03895 -0.01941 -0.01826 -0.01321 -0.00860 -0.00280 -0.00074 0.00777 0.01556 0.01731 0.02588 0.03162 0.04393 0.04521 0.05379 0.06219 0.06666 0.06879 0.07606 0.07821 0.09026 0.09309 0.09862 0.10219 0.10761 0.11147 0.11507 0.12426 0.13048 0.13334 0.13389 0.14412 0.15271 0.15675 0.15897 0.16936 0.17304 0.17737 0.19506 0.19810 0.21307 0.23461 0.24119 0.27389 0.28467 0.29481 0.32570 0.34694 0.36356 0.36907 0.37258 0.37820 0.39232 0.39903 0.40251 0.40896 0.41307 0.42426 0.43436 0.44155 0.46273 0.47934 0.49520 0.50449 0.51292 0.52734 0.55540 0.57476 0.77589 0.78928 0.79214 0.80292 0.81403 0.81773 0.82862 0.84718 0.85627 0.85687 0.86240 0.86934 0.89211 0.90592 0.91423 0.92413 0.93271 0.93527 0.93836 0.94593 0.95478 0.96809 0.98177 0.99614 1.00652 1.01902 1.03741 1.07220 1.09570 1.12368 1.12640 1.13905 1.14407 1.15508 1.16691 1.17509 1.17991 1.20744 1.22199 1.24042 1.25719 1.26818 1.27352 1.27943 1.29718 1.30866 1.32454 1.33890 1.35050 1.36338 1.37231 1.37970 1.38690 1.40247 1.41563 1.43461 1.45470 1.45967 1.48132 1.50017 1.51629 1.52918 1.55022 1.55384 1.57653 1.58861 1.59845 1.63790 1.68807 1.71713 1.73952 1.74690 1.79069 1.84970 1.85168 1.89142 1.89659 1.91845 1.92049 1.95047 1.95650 2.02771 2.08044 2.11742 2.11948 2.13941 2.14340 2.16456 2.21462 2.22130 2.23532 2.24936 2.25405 2.26338 2.28562 2.33674 2.35584 2.36338 2.42150 2.43057 2.44044 2.50821 2.51565 2.55292 2.58849 2.59081 2.62462 2.63901 2.65291 2.69284 2.69967 2.74684 2.93764 2.94130 2.94217 2.96804 2.97593 2.99584 3.00099 3.00296 3.00558 3.00863 3.02019 3.02858 3.03706 3.04497 3.04619 3.10131 3.14038 3.15585 3.16122 3.17011 3.18134 3.19179 3.20157 3.21576 3.23373 3.24880 3.43402 3.56021 3.56234 3.56432 3.58294 3.59142 3.60287 3.61606 3.63077 3.69491 3.70906 3.73140 3.73276 3.77150 3.78533 3.79211 3.79913 3.82364 3.83804 4.79972 4.80080 4.82466 4.83903 4.85118 4.86665 4.91683 4.92811 5.00624 5.19371 5.23748 5.24411 5.25422 5.26497 5.29257 5.32944 5.37238 5.48846 5.49050 5.50527 5.51987 5.54073 5.55355 5.56484 5.58885 5.59499 5.65299 49.72036 49.72691 49.73731 49.75255 49.76161 49.78151 49.80034 49.82315 49.83751 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 -0.624685 0.305633 0.307735 0.370205 0.353960 0.342481 -0.627261 0.307683 -0.514961 0.456749 0.309278 0.463890 -0.663734 0.332639 -0.721620 0.340451 -0.805272 0.521711 -0.637898 0.310450 0.369387 -0.673320 0.317257 0.371216 -0.886431 0.540957 0.427619 0.405881 1.00000 -0.0739 0.0369 -1.8247 1.8265 18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060 39.1016 -13.3042 -25.7974 -2.3915 0.1765 0.1060 -6.1204 25.5729 -34.2016 17.3942 -52.3142 -76.2786 -17.6466 -0.1161 17.4169 -13.3549 194.6821 -421.5448 -484.9519 -141.7618 81.7348 25.3840 -55.0627 37.4014 45.8801 -364.5036 -336.5940 -148.0898 -22.9211 -48.5921 -8.9393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF152 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6567842 RMSD=2.700e-09 Dipole=-0.2298699,-0.3205893,0.6006509 Quadrupole=-10.6587668,19.3034052,-8.6446384,1.7527175,4.0743587,18.932692 PG=C01 [X(H19O9)] 0 -1.1824397691 -4.4450517142 -1.3953915598 0 -1.3970191331 -4.7999012478 -2.2646636876 0 -1.2868149213 -5.170458633 -0.7706734853 0 1.3590135905 0.6952628187 -1.170946983 0 1.6483812862 0.6527873943 1.8469166728 0 0.3768011131 -1.7444091647 -0.8436957337 0 -0.5143033788 4.0511884645 2.3752940266 0 -0.2279225039 4.3746787582 3.2360445041 0 0.7144503873 1.4648559927 -1.1858491744 0 -0.1127188718 1.1333834267 -1.7013868409 0 -1.0155810075 4.7649937701 1.9669945232 0 0.458176695 1.6502659096 -0.1937308362 0 2.2896353594 -0.0710215612 1.7261554384 0 2.9562842442 -0.0063706091 2.4160276097 0 2.0743331892 -0.7483804419 -0.8108624072 0 2.8492344427 -1.0460467756 -1.3009410259 0 -0.5931495558 -1.8301237282 -0.8427217409 0 -0.8026109212 -2.7703906571 -1.0283811851 0 -1.1892263634 0.3252845935 -2.3774944586 0 -2.0884804304 0.6121634415 -2.5640878684 0 -1.2122900868 -0.5531945606 -1.9369893965 0 -1.6445065292 -0.2901962637 1.2036069505 0 -2.1272702355 -0.7238368296 1.9134658923 0 -1.3381574312 -0.984532356 0.5847625084 0 0.1456847072 1.665304041 1.2578821858 0 -0.1038552827 2.5265456793 1.6620807232 0 -0.5956458475 1.0190809404 1.3887428391 0 2.3400528148 -0.627921474 0.1376344706 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:-1.1824,-4.4451,-1.3954;-1.397,-4.7999,-2.2647;-1.2868,-5.1705,-.7707;1.359,.6953,-1.1709;1.6484,.6528,1.8469;.3768,-1.7444,-.8437;-.5143,4.0512,2.3753;-.2279,4.3747,3.236;.7145,1.4649,-1.1858;-.1127,1.1334,-1.7014;-1.0156,4.765,1.967;.4582,1.6503,-.1937;2.2896,-.071,1.7262;2.9563,-.0064,2.416;2.0743,-.7484,-.8109;2.8492,-1.046,-1.3009;-.5931,-1.8301,-.8427;-.8026,-2.7704,-1.0284;-1.1892,.3253,-2.3775;-2.0885,.6122,-2.5641;-1.2123,-.5532,-1.937;-1.6445,-.2902,1.2036;-2.1273,-.7238,1.9135;-1.3382,-.9845,.5848;.1457,1.6653,1.2579;-.1039,2.5265,1.6621;-.5956,1.0191,1.3887;2.3401,-.6279,.1376; 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/ CONF152 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 45 591.2329248958 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) -0.0236749871 0.000000 0.963118 0.000000 0.963007 1.543199 0.000000 5.738658 6.244098 6.447272 0.000000 6.671887 7.477391 7.026902 3.032002 0.000000 3.166871 3.808099 3.809300 2.650252 3.821369 0.000000 9.319365 10.032457 9.774081 5.229472 4.062698 6.689164 0.000000 10.007445 10.760924 10.405993 5.956345 4.393480 7.379242 0.963095 0.000000 6.210403 6.698457 6.942970 1.003971 3.275569 3.245067 4.569540 5.376642 0.000000 5.688310 6.096768 6.479441 1.624596 3.990351 3.042524 5.029332 5.907410 1.029496 0.000000 9.806040 10.466119 10.309297 5.661103 4.901159 7.225720 0.963071 1.543774 4.881018 5.240303 0.000000 6.425613 7.023900 7.064003 1.636609 2.564331 3.457296 3.648292 4.433567 1.041322 1.692961 4.067213 0.000000 6.397773 7.202802 6.710396 3.137906 0.974520 3.614318 5.027531 5.327487 3.649644 4.355450 5.862551 3.162757 0.000000 7.166439 7.989872 7.404509 3.988728 1.571301 4.505586 5.339515 5.477700 4.490417 5.260316 6.224409 3.974396 0.961522 0.000000 4.961212 5.529796 5.554611 1.650893 3.034550 1.968443 6.315734 6.922685 2.624559 3.019481 6.903720 2.957417 2.634697 3.426549 0.000000 5.274140 5.748987 5.865054 2.295608 3.773207 2.609542 7.128106 7.709565 3.297754 3.699113 7.706127 3.770036 3.229108 3.861119 0.963978 0.000000 2.736888 3.389352 3.412360 3.208777 4.292256 0.973731 6.704601 7.434332 3.561523 3.122578 7.181123 3.693181 4.243114 5.152087 2.878654 3.560161 0.000000 1.755977 2.449618 2.461949 4.087016 5.098318 1.574090 7.629028 8.340720 4.501509 4.020987 8.111698 4.672091 4.943284 5.799401 3.523159 4.047669 0.981043 0.000000 4.870388 5.130637 5.726656 2.843619 5.099502 3.014733 6.076749 6.988098 2.518457 1.506325 6.214158 3.039463 5.394393 6.346110 3.775965 4.398714 2.712309 3.398939 0.000000 5.268983 5.464267 6.107186 3.719269 5.781241 3.819790 6.221127 7.159590 3.237753 2.218007 6.239216 3.630663 6.167725 7.115742 4.717404 5.359686 3.341240 3.931098 0.962172 0.000000 3.929475 4.263334 4.762875 2.959235 4.894464 2.267045 6.346914 7.212017 2.889475 2.027094 6.600221 3.268738 5.090639 6.051841 3.479677 4.140464 1.792011 2.430918 0.983007 1.587142 0.000000 4.922512 5.694523 5.276617 3.953577 3.485136 3.223642 4.636575 5.281910 3.788718 3.579377 5.151044 3.184215 3.974741 4.766319 4.254150 5.199786 2.768427 3.441210 3.662019 3.899601 3.181089 0.000000 5.068400 5.882545 5.261503 4.866377 4.019337 3.861849 5.061207 5.599250 4.740412 4.535950 5.600534 4.094042 4.468815 5.158474 5.007598 5.933113 3.342748 3.820677 4.515852 4.672782 3.961352 0.961772 0.000000 3.990044 4.762324 4.400207 3.630284 3.632253 2.357751 5.407700 6.081370 3.653460 3.348693 5.922134 3.282534 3.911286 4.769965 3.694405 4.592811 1.818728 2.465427 3.242340 3.609388 2.561470 0.979245 1.567199 0.000000 6.792660 7.522443 7.272877 2.883116 1.905321 4.012006 2.715997 3.375414 2.517041 3.017778 3.385182 1.484944 2.798326 3.469188 3.718234 4.605234 4.144445 5.079533 4.098000 4.550610 4.119834 2.651738 3.362158 3.110709 0.000000 7.688605 8.412397 8.158527 3.676905 2.572055 4.975038 1.732535 2.430710 3.147620 3.640590 2.436158 2.127859 3.532741 4.043335 4.645976 5.501241 5.049160 5.982005 4.726706 5.046196 4.864847 3.243122 3.836977 3.874505 0.983557 0.000000 6.160558 6.917379 6.591752 3.236906 2.319429 3.683248 3.189604 3.848088 2.922942 3.129726 3.813474 2.003287 3.102744 3.837066 3.884710 4.833875 3.619034 4.499491 3.875337 4.244880 3.729986 1.687777 2.378859 2.283019 0.992119 1.609044 0.000000 5.415589 6.094437 5.883353 2.103721 2.245055 2.462501 5.920181 6.420331 2.962079 3.535574 6.609869 2.973449 1.684066 2.440726 0.992353 1.582275 3.318142 3.978203 4.437374 5.333762 4.114461 4.138486 4.808300 3.722409 3.365871 4.271684 3.591130 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:-4.697,-.273,-1.0039;-5.4409,-.5888,-.48;-5.0531,-.0285,-1.8647;.2286,.7963,1.7397;1.6383,1.8037,-.7485;-1.878,.6023,.1433;4.5834,-.9871,-.5411;5.3051,-.5981,-1.0465;.813,-.0127,1.8494;.1768,-.8217,1.8773;4.9534,-1.7422,-.0715;1.4061,-.0624,.995;1.0302,2.5648,-.7253;1.4939,3.3363,-1.0634;-.7753,1.9325,1.0864;-1.1661,2.617,1.6413;-2.0759,-.2807,-.2162;-3.012,-.2725,-.5098;-.983,-1.7762,1.7651;-.9336,-2.7368,1.74;-1.5488,-1.4596,1.0261;.0938,-1.1773,-1.6834;-.0154,-1.3429,-2.6245;-.7639,-.8566,-1.3364;2.0578,-.009,-.3382;2.9684,-.3725,-.416;1.4592,-.4992,-.9594;-.1929,2.377,.417; 0.9487069 0.4027486 0.3817289 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.93D-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= 316 316 316 316 316 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.656784150352 -688.656784150 1 6.864442509789e+02 -2.798837946761e+03 8.325276617227e+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. PT1473.400S Tue Aug 1 12:30:59 2023 -19.31176 -19.27712 -19.26919 -19.26656 -19.26575 -19.26242 -19.25529 -19.25440 -19.24840 -1.21936 -1.16570 -1.16173 -1.15882 -1.15435 -1.15062 -1.14233 -1.13612 -1.12980 -0.71944 -0.71175 -0.69413 -0.68592 -0.68275 -0.67896 -0.67547 -0.67061 -0.66752 -0.66297 -0.58734 -0.56954 -0.55338 -0.55073 -0.52972 -0.52616 -0.51755 -0.51141 -0.50117 -0.47919 -0.46907 -0.46348 -0.46061 -0.45726 -0.45627 -0.44955 -0.44362 -0.12353 -0.10219 -0.09197 -0.08075 -0.07265 -0.06170 -0.03895 -0.01941 -0.01826 -0.01321 -0.00860 -0.00280 -0.00074 0.00777 0.01556 0.01731 0.02588 0.03162 0.04393 0.04521 0.05379 0.06219 0.06666 0.06879 0.07606 0.07821 0.09026 0.09309 0.09862 0.10219 0.10761 0.11147 0.11507 0.12426 0.13048 0.13334 0.13389 0.14412 0.15271 0.15675 0.15897 0.16936 0.17304 0.17737 0.19506 0.19810 0.21307 0.23461 0.24119 0.27389 0.28467 0.29481 0.32570 0.34694 0.36356 0.36907 0.37258 0.37820 0.39232 0.39903 0.40251 0.40896 0.41307 0.42426 0.43436 0.44155 0.46273 0.47934 0.49520 0.50449 0.51292 0.52734 0.55540 0.57476 0.77589 0.78928 0.79214 0.80292 0.81403 0.81773 0.82862 0.84718 0.85627 0.85687 0.86240 0.86934 0.89211 0.90592 0.91423 0.92413 0.93271 0.93527 0.93836 0.94593 0.95478 0.96809 0.98177 0.99614 1.00652 1.01902 1.03741 1.07220 1.09570 1.12368 1.12640 1.13905 1.14407 1.15508 1.16691 1.17509 1.17991 1.20744 1.22199 1.24042 1.25719 1.26818 1.27352 1.27943 1.29718 1.30866 1.32454 1.33890 1.35050 1.36338 1.37231 1.37970 1.38690 1.40247 1.41563 1.43461 1.45470 1.45967 1.48132 1.50017 1.51629 1.52918 1.55022 1.55384 1.57653 1.58861 1.59845 1.63790 1.68807 1.71713 1.73952 1.74690 1.79069 1.84970 1.85168 1.89142 1.89659 1.91845 1.92049 1.95047 1.95650 2.02771 2.08044 2.11742 2.11948 2.13941 2.14340 2.16456 2.21462 2.22130 2.23532 2.24936 2.25405 2.26338 2.28562 2.33674 2.35584 2.36338 2.42150 2.43057 2.44044 2.50821 2.51565 2.55292 2.58849 2.59081 2.62462 2.63901 2.65291 2.69284 2.69967 2.74684 2.93764 2.94130 2.94217 2.96804 2.97593 2.99584 3.00099 3.00296 3.00558 3.00863 3.02019 3.02858 3.03706 3.04497 3.04619 3.10131 3.14038 3.15585 3.16122 3.17011 3.18134 3.19179 3.20157 3.21576 3.23373 3.24880 3.43402 3.56021 3.56234 3.56432 3.58294 3.59142 3.60287 3.61606 3.63077 3.69491 3.70906 3.73140 3.73276 3.77150 3.78533 3.79211 3.79913 3.82364 3.83804 4.79972 4.80080 4.82466 4.83903 4.85118 4.86665 4.91683 4.92811 5.00624 5.19371 5.23748 5.24411 5.25422 5.26497 5.29257 5.32944 5.37238 5.48846 5.49050 5.50527 5.51987 5.54073 5.55355 5.56484 5.58885 5.59499 5.65299 49.72036 49.72691 49.73731 49.75255 49.76161 49.78151 49.80034 49.82315 49.83751 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 -0.624685 0.305633 0.307735 0.370205 0.353960 0.342481 -0.627261 0.307683 -0.514961 0.456749 0.309278 0.463890 -0.663734 0.332639 -0.721620 0.340451 -0.805272 0.521711 -0.637898 0.310450 0.369387 -0.673320 0.317257 0.371216 -0.886431 0.540957 0.427619 0.405881 1.00000 -0.0739 0.0369 -1.8247 1.8265 18.7083 -33.6975 -46.1907 -2.3915 0.1765 0.1060 39.1016 -13.3042 -25.7974 -2.3915 0.1765 0.1060 -6.1204 25.5729 -34.2016 17.3942 -52.3142 -76.2786 -17.6466 -0.1161 17.4169 -13.3549 194.6821 -421.5448 -484.9519 -141.7618 81.7348 25.3840 -55.0627 37.4014 45.8801 -364.5036 -336.5940 -148.0898 -22.9211 -48.5921 -8.9393 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF152 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6567842 RMSD=2.701e-09 Dipole=-0.2298699,-0.3205893,0.6006509 Quadrupole=-10.6587668,19.3034052,-8.6446384,1.7527175,4.0743587,18.932692 PG=C01 [X(H19O9)] 0 -1.1824397691 -4.4450517142 -1.3953915598 0 -1.3970191331 -4.7999012478 -2.2646636876 0 -1.2868149213 -5.170458633 -0.7706734853 0 1.3590135905 0.6952628187 -1.170946983 0 1.6483812862 0.6527873943 1.8469166728 0 0.3768011131 -1.7444091647 -0.8436957337 0 -0.5143033788 4.0511884645 2.3752940266 0 -0.2279225039 4.3746787582 3.2360445041 0 0.7144503873 1.4648559927 -1.1858491744 0 -0.1127188718 1.1333834267 -1.7013868409 0 -1.0155810075 4.7649937701 1.9669945232 0 0.458176695 1.6502659096 -0.1937308362 0 2.2896353594 -0.0710215612 1.7261554384 0 2.9562842442 -0.0063706091 2.4160276097 0 2.0743331892 -0.7483804419 -0.8108624072 0 2.8492344427 -1.0460467756 -1.3009410259 0 -0.5931495558 -1.8301237282 -0.8427217409 0 -0.8026109212 -2.7703906571 -1.0283811851 0 -1.1892263634 0.3252845935 -2.3774944586 0 -2.0884804304 0.6121634415 -2.5640878684 0 -1.2122900868 -0.5531945606 -1.9369893965 0 -1.6445065292 -0.2901962637 1.2036069505 0 -2.1272702355 -0.7238368296 1.9134658923 0 -1.3381574312 -0.984532356 0.5847625084 0 0.1456847072 1.665304041 1.2578821858 0 -0.1038552827 2.5265456793 1.6620807232 0 -0.5956458475 1.0190809404 1.3887428391 0 2.3400528148 -0.627921474 0.1376344706 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:-1.1824,-4.4451,-1.3954;-1.397,-4.7999,-2.2647;-1.2868,-5.1705,-.7707;1.359,.6953,-1.1709;1.6484,.6528,1.8469;.3768,-1.7444,-.8437;-.5143,4.0512,2.3753;-.2279,4.3747,3.236;.7145,1.4649,-1.1858;-.1127,1.1334,-1.7014;-1.0156,4.765,1.967;.4582,1.6503,-.1937;2.2896,-.071,1.7262;2.9563,-.0064,2.416;2.0743,-.7484,-.8109;2.8492,-1.046,-1.3009;-.5931,-1.8301,-.8427;-.8026,-2.7704,-1.0284;-1.1892,.3253,-2.3775;-2.0885,.6122,-2.5641;-1.2123,-.5532,-1.937;-1.6445,-.2902,1.2036;-2.1273,-.7238,1.9135;-1.3382,-.9845,.5848;.1457,1.6653,1.2579;-.1039,2.5265,1.6621;-.5956,1.0191,1.3887;2.3401,-.6279,.1376; 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/ CONF152 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 45 591.2329248958 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) -0.0236749871 0.000000 0.963118 0.000000 0.963007 1.543199 0.000000 5.738658 6.244098 6.447272 0.000000 6.671887 7.477391 7.026902 3.032002 0.000000 3.166871 3.808099 3.809300 2.650252 3.821369 0.000000 9.319365 10.032457 9.774081 5.229472 4.062698 6.689164 0.000000 10.007445 10.760924 10.405993 5.956345 4.393480 7.379242 0.963095 0.000000 6.210403 6.698457 6.942970 1.003971 3.275569 3.245067 4.569540 5.376642 0.000000 5.688310 6.096768 6.479441 1.624596 3.990351 3.042524 5.029332 5.907410 1.029496 0.000000 9.806040 10.466119 10.309297 5.661103 4.901159 7.225720 0.963071 1.543774 4.881018 5.240303 0.000000 6.425613 7.023900 7.064003 1.636609 2.564331 3.457296 3.648292 4.433567 1.041322 1.692961 4.067213 0.000000 6.397773 7.202802 6.710396 3.137906 0.974520 3.614318 5.027531 5.327487 3.649644 4.355450 5.862551 3.162757 0.000000 7.166439 7.989872 7.404509 3.988728 1.571301 4.505586 5.339515 5.477700 4.490417 5.260316 6.224409 3.974396 0.961522 0.000000 4.961212 5.529796 5.554611 1.650893 3.034550 1.968443 6.315734 6.922685 2.624559 3.019481 6.903720 2.957417 2.634697 3.426549 0.000000 5.274140 5.748987 5.865054 2.295608 3.773207 2.609542 7.128106 7.709565 3.297754 3.699113 7.706127 3.770036 3.229108 3.861119 0.963978 0.000000 2.736888 3.389352 3.412360 3.208777 4.292256 0.973731 6.704601 7.434332 3.561523 3.122578 7.181123 3.693181 4.243114 5.152087 2.878654 3.560161 0.000000 1.755977 2.449618 2.461949 4.087016 5.098318 1.574090 7.629028 8.340720 4.501509 4.020987 8.111698 4.672091 4.943284 5.799401 3.523159 4.047669 0.981043 0.000000 4.870388 5.130637 5.726656 2.843619 5.099502 3.014733 6.076749 6.988098 2.518457 1.506325 6.214158 3.039463 5.394393 6.346110 3.775965 4.398714 2.712309 3.398939 0.000000 5.268983 5.464267 6.107186 3.719269 5.781241 3.819790 6.221127 7.159590 3.237753 2.218007 6.239216 3.630663 6.167725 7.115742 4.717404 5.359686 3.341240 3.931098 0.962172 0.000000 3.929475 4.263334 4.762875 2.959235 4.894464 2.267045 6.346914 7.212017 2.889475 2.027094 6.600221 3.268738 5.090639 6.051841 3.479677 4.140464 1.792011 2.430918 0.983007 1.587142 0.000000 4.922512 5.694523 5.276617 3.953577 3.485136 3.223642 4.636575 5.281910 3.788718 3.579377 5.151044 3.184215 3.974741 4.766319 4.254150 5.199786 2.768427 3.441210 3.662019 3.899601 3.181089 0.000000 5.068400 5.882545 5.261503 4.866377 4.019337 3.861849 5.061207 5.599250 4.740412 4.535950 5.600534 4.094042 4.468815 5.158474 5.007598 5.933113 3.342748 3.820677 4.515852 4.672782 3.961352 0.961772 0.000000 3.990044 4.762324 4.400207 3.630284 3.632253 2.357751 5.407700 6.081370 3.653460 3.348693 5.922134 3.282534 3.911286 4.769965 3.694405 4.592811 1.818728 2.465427 3.242340 3.609388 2.561470 0.979245 1.567199 0.000000 6.792660 7.522443 7.272877 2.883116 1.905321 4.012006 2.715997 3.375414 2.517041 3.017778 3.385182 1.484944 2.798326 3.469188 3.718234 4.605234 4.144445 5.079533 4.098000 4.550610 4.119834 2.651738 3.362158 3.110709 0.000000 7.688605 8.412397 8.158527 3.676905 2.572055 4.975038 1.732535 2.430710 3.147620 3.640590 2.436158 2.127859 3.532741 4.043335 4.645976 5.501241 5.049160 5.982005 4.726706 5.046196 4.864847 3.243122 3.836977 3.874505 0.983557 0.000000 6.160558 6.917379 6.591752 3.236906 2.319429 3.683248 3.189604 3.848088 2.922942 3.129726 3.813474 2.003287 3.102744 3.837066 3.884710 4.833875 3.619034 4.499491 3.875337 4.244880 3.729986 1.687777 2.378859 2.283019 0.992119 1.609044 0.000000 5.415589 6.094437 5.883353 2.103721 2.245055 2.462501 5.920181 6.420331 2.962079 3.535574 6.609869 2.973449 1.684066 2.440726 0.992353 1.582275 3.318142 3.978203 4.437374 5.333762 4.114461 4.138486 4.808300 3.722409 3.365871 4.271684 3.591130 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:-4.697,-.273,-1.0039;-5.4409,-.5888,-.48;-5.0531,-.0285,-1.8647;.2286,.7963,1.7397;1.6383,1.8037,-.7485;-1.878,.6023,.1433;4.5834,-.9871,-.5411;5.3051,-.5981,-1.0465;.813,-.0127,1.8494;.1768,-.8217,1.8773;4.9534,-1.7422,-.0715;1.4061,-.0624,.995;1.0302,2.5648,-.7253;1.4939,3.3363,-1.0634;-.7753,1.9325,1.0864;-1.1661,2.617,1.6413;-2.0759,-.2807,-.2162;-3.012,-.2725,-.5098;-.983,-1.7762,1.7651;-.9336,-2.7368,1.74;-1.5488,-1.4596,1.0261;.0938,-1.1773,-1.6834;-.0154,-1.3429,-2.6245;-.7639,-.8566,-1.3364;2.0578,-.009,-.3382;2.9684,-.3725,-.416;1.4592,-.4992,-.9594;-.1929,2.377,.417; 0.9487069 0.4027486 0.3817289 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= 1.16D-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= 561 561 561 561 561 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.664684836033 -688.683127072542 -0.018442236509 -688.683207537473 -0.000080464931 -688.683252059158 -0.000044521685 -688.683264294262 -0.000012235104 -688.683264485482 -0.000000191220 -688.683264549172 -0.000000063689 -688.683264550889 -0.000000001717 -688.683264550998 -0.000000000109 -688.683264551 9 6.863769336699e+02 -2.798838032333e+03 8.325685842032e+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. PT1185S Tue Aug 1 12:33:28 2023 -19.31215 -19.27697 -19.26877 -19.26722 -19.26512 -19.26244 -19.25529 -19.25463 -19.24842 -1.21867 -1.16489 -1.16073 -1.15804 -1.15316 -1.14964 -1.14144 -1.13537 -1.12898 -0.71881 -0.71099 -0.69326 -0.68525 -0.68215 -0.67745 -0.67376 -0.66997 -0.66667 -0.66203 -0.58767 -0.56961 -0.55353 -0.55119 -0.53039 -0.52628 -0.51805 -0.51151 -0.50167 -0.47961 -0.46948 -0.46493 -0.46138 -0.45782 -0.45685 -0.45038 -0.44452 -0.12472 -0.10284 -0.09274 -0.08190 -0.07397 -0.06290 -0.04018 -0.02057 -0.01970 -0.01470 -0.00943 -0.00343 -0.00151 0.00719 0.01444 0.01627 0.02409 0.03041 0.04155 0.04305 0.05163 0.06079 0.06505 0.06728 0.07379 0.07635 0.08735 0.09084 0.09565 0.09853 0.10432 0.10808 0.11201 0.11891 0.12562 0.12856 0.12968 0.14104 0.14913 0.15185 0.15394 0.16519 0.16980 0.17378 0.18635 0.18883 0.20210 0.22576 0.23175 0.26422 0.27411 0.28212 0.30141 0.32576 0.33501 0.35259 0.35520 0.35992 0.36275 0.37319 0.37981 0.38419 0.38869 0.39042 0.39644 0.40567 0.41302 0.42987 0.44235 0.45297 0.46434 0.47455 0.48177 0.49559 0.49620 0.50146 0.50276 0.51586 0.52975 0.54255 0.55789 0.56078 0.58187 0.59026 0.60163 0.60802 0.61609 0.61950 0.62617 0.63267 0.63701 0.64162 0.65739 0.66669 0.67814 0.68957 0.70034 0.70580 0.71335 0.72703 0.73758 0.74329 0.75017 0.76063 0.76703 0.76863 0.78815 0.80061 0.80518 0.81032 0.81724 0.82084 0.83059 0.83405 0.85122 0.85842 0.86301 0.87090 0.87855 0.88136 0.89159 0.90040 0.90421 0.90973 0.92781 0.93513 0.94136 0.95379 0.96595 0.96724 0.98610 0.99568 1.00159 1.00696 1.01260 1.02033 1.02673 1.02720 1.03514 1.04006 1.04477 1.04530 1.05970 1.06402 1.06955 1.07683 1.09391 1.10026 1.10906 1.12280 1.13518 1.14220 1.15811 1.16848 1.17384 1.19117 1.20271 1.21463 1.23948 1.24065 1.24780 1.24890 1.25959 1.27670 1.29139 1.29452 1.31740 1.32749 1.33585 1.35631 1.35910 1.36118 1.36874 1.38818 1.39938 1.40142 1.41132 1.41884 1.42380 1.43483 1.45522 1.45951 1.48387 1.50168 1.51060 1.53684 1.54334 1.56253 1.58679 1.60085 1.61021 1.64965 1.66006 1.67910 1.68907 1.71294 1.75591 1.77838 1.81152 1.83192 1.91737 1.93072 1.96244 1.97366 2.05016 2.08571 2.09575 2.09964 2.12103 2.13826 2.16370 2.20647 2.55675 2.56198 2.58151 2.59244 2.60806 2.61056 2.62306 2.63487 2.64925 2.67070 2.69519 2.70059 2.73522 2.76699 2.79700 2.84476 2.87033 2.90891 2.91704 2.91796 2.94262 2.95293 3.00491 3.02591 3.03496 3.05583 3.07510 3.10381 3.11043 3.11099 3.12532 3.15656 3.15931 3.16543 3.16761 3.18092 3.18753 3.20443 3.20931 3.21204 3.22605 3.23122 3.24457 3.25938 3.26778 3.28008 3.29651 3.30634 3.31949 3.32480 3.33559 3.34650 3.35646 3.36603 3.37225 3.38116 3.38914 3.39654 3.39855 3.42244 3.43186 3.44926 3.47049 3.50294 3.57029 3.57253 3.66737 3.68261 3.69031 3.70546 3.75633 3.77352 3.78134 3.83453 3.83639 3.86024 3.87433 3.87638 3.87924 3.87987 3.89818 3.93356 3.97076 3.97248 3.98322 4.00805 4.01467 4.02127 4.04099 4.06264 4.09624 4.10917 4.11302 4.12238 4.18942 4.23162 4.24724 4.25315 4.26557 4.29409 4.31934 4.32887 4.44761 4.45036 4.48419 4.51073 4.52255 4.53225 4.54602 4.60415 4.63554 4.65359 4.66165 4.68544 4.70623 4.71777 4.73631 4.75237 4.78182 4.79086 4.80066 4.85167 4.85444 4.91620 4.93542 4.95834 4.96928 4.97503 4.98938 5.00262 5.04260 5.04428 5.05131 5.07400 5.08761 5.09739 5.10238 5.10842 5.11161 5.11309 5.11900 5.13952 5.14638 5.15092 5.15594 5.17567 5.21242 5.21908 5.24448 5.25289 5.26309 5.26612 5.27916 5.28347 5.30627 5.32224 5.32488 5.33259 5.33691 5.34750 5.35777 5.37299 5.38313 5.38989 5.40140 5.42441 5.42900 5.43503 5.44950 5.45210 5.45423 5.46169 5.46908 5.48362 5.48798 5.51466 5.52449 5.53276 5.54903 5.56457 5.58899 5.62834 5.63379 5.64524 5.65112 5.66694 5.68722 5.70487 5.71246 5.72653 5.74639 5.78296 6.55434 6.65493 6.79143 6.80675 6.82172 6.84521 6.85561 6.86596 6.87631 6.88470 6.88921 6.89006 6.89355 6.90410 6.91070 6.92752 6.94570 7.00087 7.02223 14.19589 14.19740 14.20862 14.21221 14.21975 14.22702 14.22967 14.23974 14.24842 14.25750 14.25971 14.27849 14.28110 14.29442 14.29631 14.30394 14.31827 14.32254 14.34146 14.35028 14.35637 14.35848 14.36549 14.37004 14.38362 14.39700 14.40137 14.53918 14.54153 14.54220 14.56117 14.56478 14.57256 14.57669 14.58520 14.68815 14.77770 14.88257 14.89343 14.91254 14.93655 14.95380 14.95671 14.96416 14.96529 49.83664 49.84692 49.86503 49.88721 49.88976 49.89803 49.92310 49.94449 49.95614 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 -0.504511 0.249217 0.250838 0.419723 0.353949 0.340103 -0.502256 0.249065 -0.644217 0.509547 0.249867 0.570197 -0.609251 0.260253 -0.695638 0.290018 -0.784983 0.487224 -0.621408 0.247771 0.395887 -0.637678 0.253658 0.384258 -0.895157 0.496246 0.454631 0.432649 1.00000 -0.0660 0.0117 -1.6205 1.6219 17.0969 -33.7553 -45.6251 -2.4279 0.0584 -0.0503 37.8581 -12.9942 -24.8640 -2.4279 0.0584 -0.0503 -5.5316 25.1007 -31.6957 16.7815 -50.7586 -73.6098 -17.1559 -0.5331 17.0500 -12.8880 120.2477 -423.0003 -479.4141 -136.1881 76.1715 23.8963 -55.1789 36.6526 43.7348 -367.6846 -337.6039 -147.0493 -23.6213 -48.1066 -8.8655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF152 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6832646 RMSD=7.792e-09 Dipole=-0.2119129,-0.2826697,0.5313983 Quadrupole=-10.4816704,18.7012224,-8.2195519,1.6017756,3.9401761,18.3093499 PG=C01 [X(H19O9)] 0 -1.1824397691 -4.4450517142 -1.3953915598 0 -1.3970191331 -4.7999012478 -2.2646636876 0 -1.2868149213 -5.170458633 -0.7706734853 0 1.3590135905 0.6952628187 -1.170946983 0 1.6483812862 0.6527873943 1.8469166728 0 0.3768011131 -1.7444091647 -0.8436957337 0 -0.5143033788 4.0511884645 2.3752940266 0 -0.2279225039 4.3746787582 3.2360445041 0 0.7144503873 1.4648559927 -1.1858491744 0 -0.1127188718 1.1333834267 -1.7013868409 0 -1.0155810075 4.7649937701 1.9669945232 0 0.458176695 1.6502659096 -0.1937308362 0 2.2896353594 -0.0710215612 1.7261554384 0 2.9562842442 -0.0063706091 2.4160276097 0 2.0743331892 -0.7483804419 -0.8108624072 0 2.8492344427 -1.0460467756 -1.3009410259 0 -0.5931495558 -1.8301237282 -0.8427217409 0 -0.8026109212 -2.7703906571 -1.0283811851 0 -1.1892263634 0.3252845935 -2.3774944586 0 -2.0884804304 0.6121634415 -2.5640878684 0 -1.2122900868 -0.5531945606 -1.9369893965 0 -1.6445065292 -0.2901962637 1.2036069505 0 -2.1272702355 -0.7238368296 1.9134658923 0 -1.3381574312 -0.984532356 0.5847625084 0 0.1456847072 1.665304041 1.2578821858 0 -0.1038552827 2.5265456793 1.6620807232 0 -0.5956458475 1.0190809404 1.3887428391 0 2.3400528148 -0.627921474 0.1376344706