Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF71 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1546,.0251,-1.0846;-1.1284,-.262,-1.0643;.4461,-.8227,-1.0485;2.8509,-1.6823,1.7108;1.7875,-2.0768,-1.8082;-2.669,-1.625,-1.2248;.2465,1.4143,.9689;-.6156,1.8638,1.1569;-2.1245,2.5842,1.3912;-2.4151,2.3694,2.2837;.8587,2.1251,.7478;-1.9754,3.5349,1.4125;1.3146,-2.0035,-.972;2.0082,-1.787,-.2987;3.1366,-1.3224,.8638;3.9502,-1.8005,.669;-2.6262,-.6843,-1.0182;-3.0814,-.2539,-1.7514;.0289,.5997,-.2395; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5188001/Gau-10426.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5188001/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF71 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 3 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 1.0154 1.0397 1.0382 1.5569 1.4678 0.9636 0.9635 0.9641 0.9902 0.9638 1.4736 1.6885 0.9629 0.9626 0.9906 1.6853 0.9636 0.9644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 108.836 108.0385 108.7175 105.1782 106.1527 108.2623 107.6464 106.6163 104.2769 107.8388 105.895 105.2439 107.7532 104.04 106.8083 107.5212 108.0894 104.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 13 1 1 1 7 13 1 2 3 8 14 19 2 3 8 14 19 17 13 9 15 7 17 13 9 15 7 8 6 2 7 4 8 6 2 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.0567 176.4949 176.2783 180.9772 179.8272 181.0255 180.7393 180.5149 181.4238 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 16 -31.1155 -143.5286 -148.8345 98.7524 113.9128 -134.0008 -128.7667 -16.6802 -16.1315 -128.6614 -133.9536 113.5164 -121.8745 -9.7778 124.1021 -123.8011 96.1527 -151.9438 -150.35 -38.4465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 283.0380585421 19 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= 210 RedAO= T EigKep= 3.72D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 26 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00126 0.00186 0.00245 0.00264 0.00834 0.01398 0.01520 0.01711 0.01870 0.02058 0.02233 0.02377 0.02613 0.02716 0.02833 0.03056 0.03581 0.03933 0.04424 0.04951 0.05370 0.05537 0.07478 0.07850 0.09429 0.11405 0.11705 0.11732 0.12129 0.12333 0.13229 0.14085 0.16008 0.16030 0.16060 0.16183 0.16285 0.39779 0.41489 0.43894 0.49279 0.49570 0.54575 0.54651 0.54699 0.54732 0.54840 0.54898 0.55389 0.55917 -2.55467632e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.91097 1.94309 1.94436 3.00699 2.87522 1.82607 1.82580 1.82697 1.86569 1.82552 2.87272 3.29741 1.82595 1.82583 1.86569 3.30128 1.82605 1.82712 1.90724 1.90254 1.90937 1.84621 1.90329 1.93178 1.92715 1.93896 1.82812 1.92506 1.90051 1.84545 1.93019 1.82763 1.92401 1.94233 1.92939 1.83512 3.12075 3.13956 3.07207 3.07285 3.13659 3.12198 3.14779 3.11148 3.12588 3.15166 -0.49469 -2.52062 -2.57540 1.68186 2.05771 -2.20716 -2.14596 -0.12763 -0.09985 -2.13646 -2.18901 2.05756 -2.08583 -0.05039 2.11839 -2.12935 1.54651 -2.71372 -2.67334 -0.65039 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 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 -0.00003 0.00001 0.00000 0.00011 -0.00005 0.00000 0.00000 -0.00000 -0.00003 0.00000 -0.00007 0.00024 -0.00000 -0.00000 -0.00002 0.00022 -0.00000 -0.00000 0.00007 0.00011 0.00003 -0.00001 -0.00001 -0.00002 0.00009 0.00015 0.00001 -0.00002 -0.00019 -0.00001 0.00014 -0.00001 -0.00004 -0.00017 0.00008 0.00000 0.00005 0.00004 -0.00003 -0.00001 0.00006 0.00003 0.00003 -0.00005 -0.00001 -0.00006 -0.00003 0.00001 -0.00023 -0.00018 -0.00038 -0.00053 -0.00018 -0.00033 0.00022 0.00028 0.00007 0.00013 0.00043 0.00059 0.00045 0.00061 -0.00039 -0.00035 -0.00051 -0.00047 -0.00001 0.00003 0.00002 0.00009 -0.00006 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00007 0.00010 -0.00000 -0.00000 -0.00001 0.00009 -0.00000 -0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00003 -0.00002 0.00004 0.00011 0.00001 -0.00006 -0.00020 0.00001 0.00010 0.00000 -0.00011 -0.00023 0.00007 -0.00001 -0.00002 -0.00000 -0.00005 -0.00006 -0.00002 0.00005 0.00008 -0.00005 -0.00007 0.00001 0.00006 0.00009 0.00008 0.00010 0.00018 0.00005 0.00012 -0.00001 0.00000 0.00010 0.00003 0.00013 0.00024 0.00036 0.00027 0.00040 0.00047 0.00048 0.00031 0.00032 -0.00004 0.00004 0.00003 0.00020 -0.00011 -0.00000 0.00000 -0.00000 -0.00004 0.00000 -0.00013 0.00035 -0.00001 -0.00001 -0.00002 0.00031 -0.00000 -0.00000 0.00007 0.00008 0.00004 -0.00001 -0.00004 -0.00004 0.00013 0.00026 0.00002 -0.00008 -0.00040 -0.00000 0.00024 -0.00001 -0.00015 -0.00040 0.00015 -0.00001 0.00003 0.00003 -0.00009 -0.00008 0.00004 0.00009 0.00011 -0.00010 -0.00008 -0.00005 0.00003 0.00010 -0.00015 -0.00008 -0.00020 -0.00048 -0.00006 -0.00034 0.00022 0.00038 0.00010 0.00027 0.00067 0.00096 0.00072 0.00101 0.00008 0.00014 -0.00020 -0.00015 1.91093 1.94312 1.94438 3.00719 2.87510 1.82607 1.82580 1.82697 1.86565 1.82552 2.87258 3.29776 1.82594 1.82583 1.86567 3.30159 1.82604 1.82712 1.90731 1.90262 1.90941 1.84620 1.90325 1.93174 1.92727 1.93922 1.82813 1.92498 1.90011 1.84544 1.93043 1.82763 1.92386 1.94193 1.92954 1.83512 3.12078 3.13959 3.07198 3.07277 3.13664 3.12207 3.14791 3.11138 3.12580 3.15161 -0.49466 -2.52052 -2.57555 1.68178 2.05751 -2.20763 -2.14602 -0.12798 -0.09963 -2.13608 -2.18890 2.05783 -2.08517 -0.04943 2.11911 -2.12834 1.54660 -2.71358 -2.67354 -0.65054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001687 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.274407e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 1.0112 1.0282 1.0289 1.5912 1.5215 0.9663 0.9662 0.9668 0.9873 0.966 1.5202 1.7449 0.9663 0.9662 0.9873 1.747 0.9663 0.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 109.2769 109.0075 109.399 105.7802 109.0505 110.6829 110.4173 111.0943 104.7433 110.2977 108.891 105.7363 110.5919 104.7157 110.2378 111.287 110.5459 105.1449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 7 13 1 1 1 7 13 2 3 8 14 19 2 3 8 14 17 13 9 15 7 17 13 9 15 8 6 2 7 4 8 6 2 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.8056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8834 176.0165 176.0614 179.7136 178.8763 180.3553 178.2749 179.0996 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 -28.3438 -144.4208 -147.5594 96.3636 117.898 -126.4607 -122.9543 -7.3129 -5.7209 -122.4102 -125.4209 117.8897 -119.5095 -2.887 121.3747 -122.0028 88.6088 -155.4844 -153.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0123324412 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1546,.0251,-1.0846;-1.1284,-.262,-1.0643;.4461,-.8227,-1.0485;2.8509,-1.6823,1.7108;1.7875,-2.0768,-1.8082;-2.669,-1.625,-1.2248;.2464,1.4143,.9689;-.6156,1.8638,1.1569;-2.1245,2.5842,1.3912;-2.4151,2.3694,2.2838;.8587,2.1251,.7478;-1.9754,3.5349,1.4125;1.3146,-2.0035,-.972;2.0082,-1.787,-.2987;3.1365,-1.3224,.8638;3.9502,-1.8005,.669;-2.6262,-.6843,-1.0182;-3.0814,-.2539,-1.7514;.0289,.5996,-.2395; 0.000000 1.015445 0.000000 1.039688 1.671465 0.000000 4.445495 5.055021 3.759731 0.000000 2.951782 3.514137 1.987215 3.697329 0.000000 3.010823 2.063310 3.221665 6.252305 4.517206 0.000000 2.511519 2.972219 3.018989 4.113743 4.719662 4.748705 0.000000 2.935640 3.117032 3.634385 4.989808 5.485910 4.696969 0.990176 0.000000 4.069370 3.888812 4.916106 6.562056 6.874992 4.985767 2.677423 1.688463 0.000000 4.685283 4.448533 5.429609 6.669032 7.360371 5.322607 3.118491 2.182603 0.962888 0.000000 2.965580 3.595911 3.476617 4.403734 5.005198 5.513617 0.963848 1.552162 3.086202 3.624485 0.000000 4.676525 4.611778 5.559632 7.113473 7.484883 5.836240 3.103246 2.169563 0.962582 1.520151 3.234404 0.000000 2.507269 3.001617 1.467768 3.108181 0.963463 4.009605 4.073055 4.818113 6.201618 6.605571 4.495692 6.869077 0.000000 2.928960 3.570704 1.982932 2.181572 1.552871 4.770830 3.867693 4.725608 6.248437 6.596267 4.209644 6.864387 0.990591 0.000000 4.055031 4.799108 3.338365 0.963645 3.086846 6.177276 3.981651 4.931159 6.574125 6.816682 4.133711 7.072945 2.674555 1.685305 0.000000 4.822556 5.582407 4.022972 1.519091 3.300082 6.887076 4.913537 5.874638 7.526605 7.779000 4.997410 8.008233 3.111323 2.169778 0.963584 0.000000 2.572295 1.556922 3.075628 6.200198 4.695100 0.964085 4.074926 3.907277 4.091480 4.502510 4.812113 4.912616 4.156053 4.817841 6.095768 6.880534 0.000000 3.014739 2.070357 3.641560 7.015639 5.199207 1.525488 4.610591 4.361597 4.341287 4.858842 5.237391 5.058561 4.795139 5.510399 6.829585 7.595606 0.964357 0.000000 1.038236 1.661922 1.688690 4.120049 3.566037 3.633035 1.473553 1.990888 3.351920 3.933506 1.997624 3.919475 2.994322 3.101139 3.816923 4.686424 3.050346 3.562061 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0093,.7892,.7955;-.6022,1.4252,.2928;.986,.9353,.4703;3.1094,-1.6201,-1.2894;2.883,1.4614,.7411;-1.0119,3.0647,-.8911;-.7181,-1.5438,.2162;-1.6936,-1.485,.0565;-3.3514,-1.2823,-.1917;-3.5562,-1.6069,-1.0747;-.6235,-2.1011,.9969;-3.7955,-1.9006,.3974;2.3687,1.1053,.0084;2.7207,.1908,-.1367;3.2196,-1.4039,-.3568;4.174,-1.418,-.2247;-1.5558,2.3828,-.4803;-2.0922,2.857,.1658;-.277,-.1817,.5649; 1.8052336 0.8624434 0.6167638 -19.16478 -19.15228 -19.14432 -19.14424 -19.13861 -19.13826 -1.07351 -1.04155 -1.03994 -1.03590 -1.02358 -1.01763 -0.57215 -0.56952 -0.55235 -0.54744 -0.54712 -0.54470 -0.54409 -0.45182 -0.43117 -0.42649 -0.41053 -0.40152 -0.38336 -0.35357 -0.34265 -0.34154 -0.33796 -0.33447 0.00601 0.02679 0.03592 0.06692 0.06934 0.09696 0.10908 0.11499 0.11897 0.12428 0.12682 0.13858 0.14382 0.14984 0.15925 0.16709 0.17560 0.17899 0.19488 0.20247 0.21452 0.21949 0.22324 0.23283 0.23519 0.25679 0.26137 0.27177 0.28259 0.30075 0.30836 0.31549 0.34267 0.35523 0.36186 0.37553 0.39220 0.47557 0.48163 0.48933 0.49598 0.50153 0.51037 0.53581 0.53895 0.54544 0.58118 0.63307 0.64253 0.65408 0.88095 0.89825 0.91651 0.93085 0.93703 0.95588 0.96804 0.97935 0.98322 1.01059 1.01676 1.02516 1.04112 1.05287 1.06670 1.06770 1.10456 1.10747 1.15823 1.17837 1.21734 1.22026 1.25228 1.27869 1.28462 1.29422 1.31258 1.33709 1.35117 1.36698 1.39319 1.39841 1.41637 1.42723 1.46346 1.51226 1.57922 1.59245 1.60813 1.61457 1.63786 1.65311 1.65702 1.68446 1.70807 1.76345 1.78508 1.89323 1.89996 1.96791 1.96991 1.97214 2.00385 2.00849 2.04052 2.07156 2.07236 2.10828 2.24496 2.25090 2.27534 2.32118 2.37609 2.55415 2.56240 2.56594 2.56714 2.57950 2.62979 2.66601 2.70445 2.72542 2.75227 2.78234 2.79460 2.80173 3.07966 3.08400 3.10558 3.10844 3.11477 3.11889 3.14567 3.14860 3.17329 3.21882 3.27619 3.28262 3.29568 3.29806 3.30185 3.30758 3.31427 3.46320 3.63816 3.65763 3.67209 3.68472 3.76431 3.85158 3.85653 3.86831 3.88607 3.90151 3.92735 3.93541 4.94790 4.95857 4.96845 4.98789 4.99978 5.12268 5.33956 5.35674 5.38073 5.39354 5.42598 5.58879 5.59520 5.59760 5.65682 5.66221 5.77966 5.82347 49.84149 49.84970 49.85349 49.88947 49.91738 49.92891 1-A. 0.4034 -0.0875 0.6380 0.7599 9.3859 -9.4415 -33.0642 3.9641 -2.1482 2.2373 20.4258 1.5984 -22.0242 3.9641 -2.1482 2.2373 55.9190 42.4693 -6.8590 -48.1952 -65.1333 -6.3187 1.6402 -11.6271 1.9892 13.2459 -469.5849 -346.8662 -76.6645 61.6848 -15.0018 -19.7186 -22.2853 -3.5986 4.9735 -105.3911 -158.2521 -79.1104 82.2635 -15.0661 8.0074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1754,.0511,-1.1718;-1.1314,-.2755,-1.1271;.4609,-.7559,-1.1394;2.7629,-1.8204,1.806;1.9216,-2.007,-1.8942;-2.7185,-1.7117,-1.0779;.2713,1.5559,.8367;-.5752,1.9822,1.1132;-2.1333,2.6283,1.56;-2.3455,2.3952,2.4734;.8652,2.2801,.6;-2.1255,3.5943,1.5482;1.4001,-1.9516,-1.0827;2.0519,-1.8118,-.3545;3.1294,-1.4789,.9797;3.9616,-1.9563,.8644;-2.649,-.7477,-1.0507;-3.1404,-.4372,-1.8234;.0076,.6632,-.3652; 0.000000 1.011241 0.000000 1.028237 1.663257 0.000000 4.582901 5.114187 3.886840 0.000000 3.025730 3.592668 2.065998 3.799134 0.000000 3.095695 2.140958 3.320492 6.194665 4.720583 0.000000 2.549047 3.029492 3.047189 4.306591 4.782758 4.825036 0.000000 3.018325 3.228916 3.693981 5.107072 5.584974 4.799978 0.987278 0.000000 4.235262 4.081180 5.046730 6.619929 7.061064 5.112324 2.730411 1.744914 0.000000 4.846767 4.644355 5.555000 6.656758 7.527468 5.442141 3.198586 2.270401 0.966252 0.000000 3.031572 3.674287 3.522299 4.676477 5.071077 5.620683 0.966024 1.557772 3.167572 3.719044 0.000000 4.873976 4.808452 5.730438 7.299476 7.720349 5.949933 3.225886 2.278548 0.966189 1.530469 3.401557 0.000000 2.549724 3.036412 1.521499 3.196697 0.966172 4.125556 4.154603 4.919246 6.359556 6.750570 4.585316 7.078801 0.000000 3.016540 3.618114 2.064553 2.274446 1.557440 4.825976 3.991360 4.842585 6.394967 6.710694 4.366151 7.092111 0.987282 0.000000 4.229840 4.903190 3.483429 0.966317 3.161733 6.203703 4.171230 5.071587 6.700863 6.871301 4.404628 7.326350 2.732678 1.746964 0.000000 5.028992 5.721010 4.208472 1.530326 3.431304 6.961030 5.094582 6.013004 7.658322 7.829708 5.254041 8.266235 3.217557 2.270133 0.966302 0.000000 2.602234 1.591232 3.111217 6.212887 4.815378 0.966792 4.170976 4.054186 4.298736 4.731731 4.923654 5.087446 4.224424 4.869903 6.168281 6.987764 0.000000 3.074709 2.132317 3.679455 7.066358 5.300253 1.535566 4.763109 4.588840 4.675273 5.207302 5.413003 5.352615 4.843313 5.568382 6.946387 7.744007 0.966872 0.000000 1.028909 1.661027 1.678903 4.298070 3.623612 3.685030 1.520176 2.065285 3.485908 4.073681 2.069176 4.099187 3.048090 3.210111 4.017789 4.899749 3.085206 3.639616 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0075,.8592,.8406;-.5484,1.4986,.2886;.9926,.9319,.5547;3.0624,-1.6835,-1.4409;2.9949,1.3388,.8601;-.9244,3.0482,-1.1401;-.8172,-1.516,.4212;-1.7752,-1.4863,.1842;-3.4461,-1.3166,-.2888;-3.5886,-1.6971,-1.1654;-.7619,-2.0477,1.2258;-4.0261,-1.822,.2958;2.448,1.0356,.1236;2.7794,.1336,-.1025;3.2486,-1.499,-.5108;4.2056,-1.6027,-.4268;-1.4597,2.4857,-.5642;-1.9336,3.0967,.0162;-.3255,-.1006,.678; 1.6649537 0.8207268 0.5925157 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 4.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 1.58698046e-01 -3.44177956e-02 2.51020507e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.000516748 -0.000207669 0.000117381 0.002419650 0.000856069 -0.000096076 -0.001798723 0.002254883 -0.000014128 -0.001563693 -0.000254279 0.003058480 0.001246508 -0.001110225 -0.002982783 -0.000550907 -0.003361740 0.000158791 0.000554869 -0.000105712 0.001766326 -0.000362151 -0.000026473 0.000087219 -0.000529771 -0.001876614 -0.001746213 -0.001663522 -0.001440473 0.003367617 0.002339300 0.001634818 -0.000048648 0.000239622 0.004297236 -0.000768906 -0.000316115 -0.001709889 0.000597941 0.000104523 -0.000169331 0.000508220 0.000023269 0.001237565 -0.000301563 0.003176885 -0.000819417 -0.001034290 -0.000497364 0.000535840 0.001052588 -0.001921425 0.001866570 -0.001614350 -0.000384207 -0.001601159 -0.002107607 0.004297236 0.001567249 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.311617049678 -459.311617962849 -0.000000913171 -459.311617968103 -0.000000005255 -459.311617971462 -0.000000003359 -459.311617971886 -0.000000000423 -459.311617971893 -0.000000000007 -459.311617972 6 4.576628437427e+02 -1.631078145876e+03 4.367422551180e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT5096.600S Tue Jul 18 19:15:41 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.737243 0.512381 0.533152 0.323576 0.332656 0.336036 -0.749980 0.473022 -0.636529 0.326590 0.327606 0.327888 -0.748251 0.461358 -0.639053 0.334057 -0.630452 0.333250 0.519934 1.00000 -19.17610 -19.15133 -19.14248 -19.14242 -19.13891 -19.13868 -1.08075 -1.03785 -1.03500 -1.03257 -1.02154 -1.01818 -0.57934 -0.57723 -0.55114 -0.54631 -0.54629 -0.54251 -0.54241 -0.44949 -0.42835 -0.42395 -0.40844 -0.39937 -0.38699 -0.35208 -0.34265 -0.34112 -0.33686 -0.33464 0.00555 0.02651 0.03508 0.06412 0.06818 0.09704 0.10876 0.11375 0.11725 0.12213 0.12399 0.13623 0.14081 0.14944 0.15279 0.16732 0.17232 0.17815 0.19278 0.19418 0.21585 0.21694 0.22064 0.22946 0.23865 0.24583 0.25194 0.26276 0.27232 0.29588 0.29894 0.30643 0.32866 0.34481 0.35846 0.36563 0.38014 0.47605 0.48364 0.48819 0.49842 0.50340 0.50805 0.52547 0.52770 0.54471 0.57357 0.63098 0.63507 0.64759 0.88008 0.90521 0.92465 0.93705 0.94329 0.96187 0.96926 0.97618 0.98252 1.00540 1.01235 1.01842 1.03559 1.05078 1.05305 1.05564 1.09280 1.10343 1.17099 1.17973 1.21553 1.22130 1.25389 1.27350 1.28013 1.28725 1.30547 1.32035 1.32831 1.35541 1.37469 1.38264 1.40193 1.40268 1.44433 1.48744 1.56506 1.57550 1.58846 1.60542 1.62833 1.63590 1.64533 1.67154 1.69584 1.75677 1.77501 1.89366 1.90174 1.96509 1.96820 1.97067 2.01041 2.01486 2.05510 2.08074 2.08171 2.08770 2.22584 2.23150 2.25601 2.29289 2.34756 2.52221 2.53194 2.55649 2.56175 2.56670 2.56703 2.58609 2.65193 2.69692 2.72548 2.76056 2.78142 2.78397 3.08516 3.08887 3.10418 3.10998 3.11755 3.12045 3.13944 3.14370 3.16354 3.21232 3.27038 3.27631 3.28628 3.28888 3.29407 3.30017 3.30433 3.49474 3.65405 3.66513 3.67157 3.67717 3.73729 3.83574 3.84305 3.85714 3.87369 3.88494 3.90992 3.91855 4.94540 4.95381 4.96093 4.97969 4.99047 5.08866 5.34007 5.34895 5.36942 5.38119 5.40944 5.58359 5.59033 5.59444 5.64605 5.65062 5.74218 5.77303 49.83278 49.84282 49.84868 49.87940 49.90615 49.91417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.711598 0.514948 0.534175 0.325067 0.334181 0.335948 -0.747024 0.457149 -0.642860 0.327583 0.332338 0.327636 -0.747698 0.450896 -0.644700 0.332303 -0.639271 0.335973 0.524955 1.00000 8.97083722e-02 4.75447306e-02 6.76205972e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2280 0.1208 0.1719 0.3101 9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542 19.4840 0.8418 -20.3258 3.5679 -2.4565 1.3542 44.9181 49.2602 -8.6707 -47.6014 -74.0173 -7.4790 3.4343 -12.2336 -5.4762 15.5904 -449.2939 -358.2572 -88.7407 72.9961 -29.1591 -37.5364 -31.0353 -4.1058 1.3840 -105.7145 -158.4061 -73.1992 90.1603 -10.9816 8.2155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.311618 5.963E-9 4.869E-6 3.8104843,2.5981865,-6.4086708,-11.0013228,2.5633244,8.4802511 C01 [X(H13O6)] 0.0685609 -0.0394889 -0.0928475 0.000001689 0.000002280 -0.000000688 -0.000001142 -0.000006288 0.000000466 0.000006426 0.000000679 -0.000002319 0.000005233 0.000000687 -0.000001247 -0.000001031 0.000004031 -0.000005703 0.000012641 -0.000003632 -0.000001993 -0.000005480 -0.000002549 -0.000006041 0.000006034 -0.000005915 0.000002399 -0.000001254 0.000001920 0.000007248 -0.000001545 -0.000004985 0.000001991 -0.000001860 0.000002336 0.000005387 -0.000006242 -0.000004104 0.000002953 0.000003248 -0.000004121 0.000000710 -0.000001787 0.000005726 -0.000009396 -0.000001654 0.000002104 0.000008860 0.000000535 0.000001589 -0.000008158 -0.000009401 0.000013223 -0.000002728 -0.000003983 -0.000003259 0.000001121 -0.000000426 0.000000277 0.000007138 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1754,.0511,-1.1718;-1.1314,-.2755,-1.1271;.4609,-.7559,-1.1394;2.7629,-1.8204,1.806;1.9216,-2.007,-1.8942;-2.7185,-1.7117,-1.0779;.2713,1.5559,.8367;-.5752,1.9822,1.1132;-2.1333,2.6283,1.56;-2.3455,2.3952,2.4734;.8652,2.2801,.6;-2.1255,3.5943,1.5482;1.4001,-1.9516,-1.0827;2.0519,-1.8118,-.3545;3.1294,-1.4789,.9797;3.9616,-1.9563,.8644;-2.6491,-.7477,-1.0507;-3.1404,-.4372,-1.8234;.0076,.6632,-.3652; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization basicity/ CONF71 water EM64L-G16RevC.01 51 C1[X(H13O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1754,.0511,-1.1718;-1.1314,-.2755,-1.1271;.4609,-.7559,-1.1394;2.7629,-1.8204,1.806;1.9216,-2.007,-1.8942;-2.7185,-1.7117,-1.0779;.2713,1.5559,.8367;-.5752,1.9822,1.1132;-2.1333,2.6283,1.56;-2.3455,2.3952,2.4734;.8652,2.2801,.6;-2.1255,3.5943,1.5482;1.4001,-1.9516,-1.0827;2.0519,-1.8118,-.3545;3.1294,-1.4789,.9797;3.9616,-1.9563,.8644;-2.649,-.7477,-1.0507;-3.1404,-.4372,-1.8234;.0076,.6632,-.3652; Optimization basicity/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/water/CONF71/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 4 5 6 7 7 7 8 9 9 13 14 15 17 2 3 19 17 13 15 13 17 8 11 19 9 10 12 14 15 16 18 1.0112 1.0282 1.0289 1.5912 1.5215 0.9663 0.9662 0.9668 0.9873 0.966 1.5202 1.7449 0.9663 0.9662 0.9873 1.747 0.9663 0.9669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 8 8 10 3 3 5 4 4 14 2 2 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 14 16 16 6 18 18 109.2769 109.0075 109.399 105.7802 109.0505 110.6829 110.4173 111.0943 104.7433 110.2977 108.891 105.7363 110.5919 104.7157 110.2378 111.287 110.5459 105.1449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 13 1 1 1 7 13 1 2 3 8 14 19 2 3 8 14 19 17 13 9 15 7 17 13 9 15 7 8 6 2 7 4 8 6 2 7 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.8056 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8834 176.0165 176.0614 179.7136 178.8763 180.3553 178.2749 179.0996 180.5769 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 2 2 19 19 3 3 19 19 11 11 19 19 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 13 13 13 13 7 7 7 7 13 13 13 13 17 17 17 17 9 9 9 9 15 15 15 15 8 11 8 11 5 14 5 14 6 18 6 18 10 12 10 12 4 16 4 16 -28.3438 -144.4208 -147.5594 96.3636 117.898 -126.4607 -122.9543 -7.3129 -5.7209 -122.4102 -125.4209 117.8897 -119.5095 -2.887 121.3747 -122.0028 88.6088 -155.4844 -153.1712 -37.2643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00079 0.00121 0.00161 0.00196 0.00609 0.00648 0.00690 0.00714 0.00938 0.01195 0.01281 0.01412 0.01465 0.01512 0.01725 0.01788 0.01840 0.02008 0.02100 0.02128 0.02175 0.02332 0.02585 0.02668 0.03047 0.03202 0.03345 0.03433 0.03900 0.04174 0.07132 0.07418 0.07694 0.07862 0.08407 0.08515 0.08679 0.34838 0.35722 0.39045 0.45125 0.45244 0.52159 0.52257 0.52289 0.52362 0.52400 0.52463 0.52519 0.52522 Angle between quadratic step and forces= 65.86 degrees. 1 2 0.00099123 0.00000079 0.00000065 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.91097 1.94309 1.94436 3.00699 2.87522 1.82607 1.82580 1.82697 1.86569 1.82552 2.87272 3.29741 1.82595 1.82583 1.86569 3.30128 1.82605 1.82712 1.90724 1.90254 1.90937 1.84621 1.90329 1.93178 1.92715 1.93896 1.82812 1.92506 1.90051 1.84545 1.93019 1.82763 1.92401 1.94233 1.92939 1.83512 3.12075 3.13956 3.07207 3.07285 3.13659 3.12198 3.14779 3.11148 3.12588 3.15166 -0.49469 -2.52062 -2.57540 1.68186 2.05771 -2.20716 -2.14596 -0.12763 -0.09985 -2.13646 -2.18901 2.05756 -2.08583 -0.05039 2.11839 -2.12935 1.54651 -2.71372 -2.67334 -0.65039 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 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 0.00001 0.00000 0.00003 0.00005 0.00006 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00015 0.00015 -0.00001 -0.00001 -0.00003 0.00037 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 0.00016 0.00022 0.00037 0.00083 0.00005 -0.00008 -0.00052 0.00003 0.00037 0.00000 -0.00059 -0.00113 0.00036 -0.00001 0.00008 0.00005 -0.00018 -0.00013 0.00004 0.00038 0.00017 -0.00002 -0.00010 -0.00002 0.00070 0.00049 0.00073 0.00052 -0.00045 -0.00076 -0.00054 -0.00085 -0.00008 0.00039 0.00007 0.00054 0.00171 0.00259 0.00138 0.00226 0.00114 0.00103 0.00082 0.00071 0.00001 0.00000 0.00003 0.00005 0.00006 -0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00015 0.00015 -0.00001 -0.00001 -0.00003 0.00037 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 0.00016 0.00022 0.00037 0.00083 0.00005 -0.00008 -0.00052 0.00003 0.00037 0.00000 -0.00059 -0.00113 0.00036 -0.00001 0.00008 0.00005 -0.00018 -0.00013 0.00004 0.00038 0.00017 -0.00002 -0.00010 -0.00002 0.00070 0.00049 0.00073 0.00052 -0.00045 -0.00076 -0.00054 -0.00085 -0.00008 0.00039 0.00007 0.00054 0.00171 0.00259 0.00138 0.00226 0.00114 0.00103 0.00082 0.00071 1.91098 1.94309 1.94439 3.00704 2.87527 1.82607 1.82580 1.82698 1.86566 1.82552 2.87256 3.29756 1.82594 1.82582 1.86567 3.30166 1.82605 1.82712 1.90723 1.90251 1.90936 1.84621 1.90345 1.93200 1.92752 1.93979 1.82817 1.92498 1.89999 1.84548 1.93056 1.82764 1.92342 1.94120 1.92975 1.83512 3.12083 3.13961 3.07189 3.07273 3.13663 3.12237 3.14796 3.11147 3.12578 3.15164 -0.49399 -2.52013 -2.57467 1.68238 2.05726 -2.20792 -2.14650 -0.12849 -0.09993 -2.13607 -2.18893 2.05811 -2.08412 -0.04780 2.11977 -2.12709 1.54766 -2.71268 -2.67253 -0.64968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002614 0.000991 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.323037e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 277.3627502159 19 19 19 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) -0.0117754156 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.011241 0.000000 1.028237 1.663257 0.000000 4.582901 5.114187 3.886840 0.000000 3.025730 3.592668 2.065998 3.799134 0.000000 3.095695 2.140958 3.320492 6.194665 4.720583 0.000000 2.549047 3.029492 3.047189 4.306591 4.782758 4.825036 0.000000 3.018325 3.228916 3.693981 5.107072 5.584974 4.799978 0.987278 0.000000 4.235262 4.081180 5.046730 6.619929 7.061064 5.112324 2.730411 1.744914 0.000000 4.846767 4.644355 5.555000 6.656758 7.527468 5.442141 3.198586 2.270401 0.966252 0.000000 3.031572 3.674287 3.522299 4.676477 5.071077 5.620683 0.966024 1.557772 3.167572 3.719044 0.000000 4.873976 4.808452 5.730438 7.299476 7.720349 5.949933 3.225886 2.278548 0.966189 1.530469 3.401557 0.000000 2.549724 3.036412 1.521499 3.196697 0.966172 4.125556 4.154603 4.919246 6.359556 6.750570 4.585316 7.078801 0.000000 3.016540 3.618114 2.064553 2.274446 1.557440 4.825976 3.991360 4.842585 6.394967 6.710694 4.366151 7.092111 0.987282 0.000000 4.229840 4.903190 3.483429 0.966317 3.161733 6.203703 4.171230 5.071587 6.700863 6.871301 4.404628 7.326350 2.732678 1.746964 0.000000 5.028992 5.721010 4.208472 1.530326 3.431304 6.961030 5.094582 6.013004 7.658322 7.829708 5.254041 8.266235 3.217557 2.270133 0.966302 0.000000 2.602234 1.591232 3.111217 6.212887 4.815378 0.966792 4.170976 4.054186 4.298736 4.731731 4.923654 5.087446 4.224424 4.869903 6.168281 6.987764 0.000000 3.074709 2.132317 3.679455 7.066358 5.300253 1.535566 4.763109 4.588840 4.675273 5.207302 5.413003 5.352615 4.843313 5.568382 6.946387 7.744007 0.966872 0.000000 1.028909 1.661027 1.678903 4.298070 3.623612 3.685030 1.520176 2.065285 3.485908 4.073681 2.069176 4.099187 3.048090 3.210111 4.017789 4.899749 3.085206 3.639616 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0075,.8592,.8406;-.5484,1.4986,.2886;.9926,.9319,.5547;3.0624,-1.6835,-1.4409;2.9949,1.3388,.8601;-.9244,3.0482,-1.1401;-.8172,-1.516,.4212;-1.7752,-1.4863,.1842;-3.4461,-1.3166,-.2888;-3.5886,-1.6971,-1.1654;-.7619,-2.0477,1.2258;-4.0261,-1.822,.2958;2.448,1.0356,.1236;2.7794,.1336,-.1025;3.2486,-1.499,-.5108;4.2056,-1.6027,-.4268;-1.4597,2.4857,-.5642;-1.9336,3.0967,.0162;-.3255,-.1006,.678; 1.6649537 0.8207268 0.5925157 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= 210 RedAO= T EigKep= 4.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.311617971883 -459.311617972 1 4.576628450047e+02 -1.631078168857e+03 4.367422768376e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805377. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.29D+01 1.20D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.69D-01 1.59D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.67D-03 1.27D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.99D-05 5.20D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.61D-08 1.98D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 3.12D-11 5.09D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.90D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 59.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.746 -0.615 61.062 1.061 -0.301 55.250 58.403 -0.294 56.341 0.873 -0.145 53.587 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1240.900S Tue Jul 18 19:18:17 2023 -19.17610 -19.15133 -19.14248 -19.14242 -19.13891 -19.13868 -1.08075 -1.03785 -1.03500 -1.03257 -1.02154 -1.01818 -0.57934 -0.57723 -0.55114 -0.54631 -0.54629 -0.54251 -0.54241 -0.44949 -0.42835 -0.42395 -0.40844 -0.39937 -0.38699 -0.35208 -0.34265 -0.34112 -0.33686 -0.33464 0.00555 0.02651 0.03508 0.06412 0.06818 0.09704 0.10876 0.11375 0.11725 0.12213 0.12399 0.13623 0.14081 0.14944 0.15279 0.16732 0.17232 0.17815 0.19278 0.19418 0.21585 0.21694 0.22064 0.22946 0.23865 0.24583 0.25194 0.26276 0.27232 0.29588 0.29894 0.30643 0.32866 0.34481 0.35846 0.36563 0.38014 0.47605 0.48364 0.48819 0.49842 0.50340 0.50805 0.52547 0.52770 0.54471 0.57357 0.63098 0.63507 0.64759 0.88008 0.90521 0.92465 0.93705 0.94329 0.96187 0.96926 0.97618 0.98252 1.00540 1.01235 1.01842 1.03559 1.05078 1.05305 1.05564 1.09280 1.10343 1.17099 1.17973 1.21553 1.22130 1.25389 1.27350 1.28013 1.28725 1.30547 1.32035 1.32831 1.35541 1.37469 1.38264 1.40193 1.40268 1.44433 1.48744 1.56506 1.57550 1.58846 1.60542 1.62833 1.63590 1.64533 1.67154 1.69584 1.75677 1.77501 1.89366 1.90174 1.96509 1.96820 1.97067 2.01041 2.01486 2.05510 2.08074 2.08171 2.08770 2.22584 2.23150 2.25601 2.29289 2.34756 2.52221 2.53194 2.55649 2.56175 2.56670 2.56703 2.58609 2.65193 2.69692 2.72548 2.76056 2.78142 2.78397 3.08516 3.08887 3.10418 3.10998 3.11755 3.12045 3.13944 3.14370 3.16354 3.21232 3.27038 3.27631 3.28628 3.28888 3.29407 3.30017 3.30433 3.49474 3.65405 3.66513 3.67157 3.67717 3.73729 3.83574 3.84305 3.85714 3.87369 3.88494 3.90992 3.91855 4.94540 4.95381 4.96093 4.97969 4.99047 5.08866 5.34007 5.34895 5.36942 5.38119 5.40944 5.58359 5.59033 5.59444 5.64605 5.65062 5.74218 5.77303 49.83278 49.84282 49.84868 49.87940 49.90615 49.91417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.711598 0.514948 0.534175 0.325067 0.334181 0.335948 -0.747024 0.457149 -0.642860 0.327583 0.332338 0.327636 -0.747699 0.450896 -0.644700 0.332303 -0.639271 0.335973 0.524956 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.862480 0.042462 0.012359 0.037379 0.012669 0.032650 1.00000 8.97085243e-02 4.75447446e-02 6.76204920e-02 6.27457528e+01 -6.15042674e-01 6.10617063e+01 1.06075750e+00 -3.01061166e-01 5.52504940e+01 -9.3386 -2.6519 -0.0012 -0.0006 0.0010 15.8759 19.6831 31.6767 32.9955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3726 30.0943 32.3831 33.7447 67.9123 83.0266 97.4413 111.1803 177.1928 178.9359 213.9007 219.0058 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1754,.0511,-1.1718;-1.1314,-.2755,-1.1271;.4609,-.7559,-1.1394;2.7629,-1.8204,1.806;1.9216,-2.007,-1.8942;-2.7185,-1.7117,-1.0779;.2713,1.5559,.8367;-.5752,1.9822,1.1132;-2.1333,2.6283,1.56;-2.3455,2.3952,2.4734;.8652,2.2801,.6;-2.1255,3.5943,1.5482;1.4001,-1.9516,-1.0827;2.0519,-1.8118,-.3545;3.1294,-1.4789,.9797;3.9616,-1.9563,.8644;-2.649,-.7477,-1.0507;-3.1404,-.4372,-1.8234;.0076,.6632,-.3652; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 277.3627502159 19 19 19 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) -0.0117754156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011241 0.000000 1.028237 1.663257 0.000000 4.582901 5.114187 3.886840 0.000000 3.025730 3.592668 2.065998 3.799134 0.000000 3.095695 2.140958 3.320492 6.194665 4.720583 0.000000 2.549047 3.029492 3.047189 4.306591 4.782758 4.825036 0.000000 3.018325 3.228916 3.693981 5.107072 5.584974 4.799978 0.987278 0.000000 4.235262 4.081180 5.046730 6.619929 7.061064 5.112324 2.730411 1.744914 0.000000 4.846767 4.644355 5.555000 6.656758 7.527468 5.442141 3.198586 2.270401 0.966252 0.000000 3.031572 3.674287 3.522299 4.676477 5.071077 5.620683 0.966024 1.557772 3.167572 3.719044 0.000000 4.873976 4.808452 5.730438 7.299476 7.720349 5.949933 3.225886 2.278548 0.966189 1.530469 3.401557 0.000000 2.549724 3.036412 1.521499 3.196697 0.966172 4.125556 4.154603 4.919246 6.359556 6.750570 4.585316 7.078801 0.000000 3.016540 3.618114 2.064553 2.274446 1.557440 4.825976 3.991360 4.842585 6.394967 6.710694 4.366151 7.092111 0.987282 0.000000 4.229840 4.903190 3.483429 0.966317 3.161733 6.203703 4.171230 5.071587 6.700863 6.871301 4.404628 7.326350 2.732678 1.746964 0.000000 5.028992 5.721010 4.208472 1.530326 3.431304 6.961030 5.094582 6.013004 7.658322 7.829708 5.254041 8.266235 3.217557 2.270133 0.966302 0.000000 2.602234 1.591232 3.111217 6.212887 4.815378 0.966792 4.170976 4.054186 4.298736 4.731731 4.923654 5.087446 4.224424 4.869903 6.168281 6.987764 0.000000 3.074709 2.132317 3.679455 7.066358 5.300253 1.535566 4.763109 4.588840 4.675273 5.207302 5.413003 5.352615 4.843313 5.568382 6.946387 7.744007 0.966872 0.000000 1.028909 1.661027 1.678903 4.298070 3.623612 3.685030 1.520176 2.065285 3.485908 4.073681 2.069176 4.099187 3.048090 3.210111 4.017789 4.899749 3.085206 3.639616 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0075,.8592,.8406;-.5484,1.4986,.2886;.9926,.9319,.5547;3.0624,-1.6835,-1.4409;2.9949,1.3388,.8601;-.9244,3.0482,-1.1401;-.8172,-1.516,.4212;-1.7752,-1.4863,.1842;-3.4461,-1.3166,-.2888;-3.5886,-1.6971,-1.1654;-.7619,-2.0477,1.2258;-4.0261,-1.822,.2958;2.448,1.0356,.1236;2.7794,.1336,-.1025;3.2486,-1.499,-.5108;4.2056,-1.6027,-.4268;-1.4597,2.4857,-.5642;-1.9336,3.0967,.0162;-.3255,-.1006,.678; 1.6649537 0.8207268 0.5925157 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= 210 RedAO= T EigKep= 4.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.311617971893 -459.311617972 1 4.576628432370e+02 -1.631078168421e+03 4.367422781690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT49.600S Tue Jul 18 19:18:24 2023 -19.17610 -19.15133 -19.14248 -19.14242 -19.13891 -19.13868 -1.08075 -1.03785 -1.03500 -1.03257 -1.02154 -1.01818 -0.57934 -0.57723 -0.55114 -0.54631 -0.54629 -0.54251 -0.54241 -0.44949 -0.42835 -0.42395 -0.40844 -0.39937 -0.38699 -0.35208 -0.34265 -0.34112 -0.33686 -0.33464 0.00555 0.02651 0.03508 0.06412 0.06818 0.09704 0.10876 0.11375 0.11725 0.12213 0.12399 0.13623 0.14081 0.14944 0.15279 0.16732 0.17232 0.17815 0.19278 0.19418 0.21585 0.21694 0.22064 0.22946 0.23865 0.24583 0.25194 0.26276 0.27232 0.29588 0.29894 0.30643 0.32866 0.34481 0.35846 0.36563 0.38014 0.47605 0.48364 0.48819 0.49842 0.50340 0.50805 0.52547 0.52770 0.54471 0.57357 0.63098 0.63507 0.64759 0.88008 0.90521 0.92465 0.93705 0.94329 0.96187 0.96926 0.97618 0.98252 1.00540 1.01235 1.01842 1.03559 1.05078 1.05305 1.05564 1.09280 1.10343 1.17099 1.17973 1.21553 1.22130 1.25389 1.27350 1.28013 1.28725 1.30547 1.32035 1.32831 1.35541 1.37469 1.38264 1.40193 1.40268 1.44433 1.48744 1.56506 1.57550 1.58846 1.60542 1.62833 1.63590 1.64533 1.67154 1.69584 1.75677 1.77501 1.89366 1.90174 1.96509 1.96820 1.97067 2.01041 2.01486 2.05510 2.08074 2.08171 2.08770 2.22584 2.23150 2.25601 2.29289 2.34756 2.52221 2.53194 2.55649 2.56175 2.56670 2.56703 2.58609 2.65193 2.69692 2.72548 2.76056 2.78142 2.78397 3.08516 3.08887 3.10418 3.10998 3.11755 3.12045 3.13944 3.14370 3.16354 3.21232 3.27038 3.27631 3.28628 3.28888 3.29407 3.30017 3.30433 3.49474 3.65405 3.66513 3.67157 3.67717 3.73729 3.83574 3.84305 3.85714 3.87369 3.88494 3.90992 3.91855 4.94540 4.95381 4.96093 4.97969 4.99047 5.08866 5.34007 5.34895 5.36942 5.38119 5.40944 5.58359 5.59033 5.59444 5.64605 5.65062 5.74218 5.77303 49.83278 49.84282 49.84868 49.87940 49.90615 49.91417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.711598 0.514948 0.534175 0.325067 0.334181 0.335948 -0.747025 0.457149 -0.642860 0.327583 0.332338 0.327636 -0.747698 0.450896 -0.644700 0.332303 -0.639271 0.335973 0.524955 1.00000 0.2280 0.1208 0.1719 0.3101 9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542 19.4840 0.8418 -20.3258 3.5679 -2.4565 1.3542 44.9181 49.2602 -8.6707 -47.6014 -74.0173 -7.4790 3.4343 -12.2336 -5.4762 15.5904 -449.2939 -358.2572 -88.7407 72.9961 -29.1591 -37.5364 -31.0353 -4.1058 1.3840 -105.7145 -158.4061 -73.1992 90.1603 -10.9816 8.2155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF71 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.311618 RMSD=1.065e-09 Dipole=0.0685609,-0.0394889,-0.0928475 Quadrupole=3.8104835,2.5981873,-6.4086708,-11.0013228,2.5633241,8.4802513 PG=C01 [X(H13O6)] 0 -0.1754278354 0.0511107695 -1.1717829957 0 -1.1314238793 -0.2755136061 -1.1271029403 0 0.4608905735 -0.7559355754 -1.1394494466 0 2.7628564262 -1.8204026296 1.80595172 0 1.9215972723 -2.0069681551 -1.8941690765 0 -2.7184954852 -1.7116505283 -1.0779401479 0 0.2712627017 1.5558614549 0.8366574038 0 -0.5751659675 1.9822196794 1.1132359511 0 -2.1333006506 2.6282596637 1.5599716784 0 -2.3455492546 2.3951859406 2.4733553423 0 0.8651630405 2.2800781666 0.6000255517 0 -2.1255385397 3.5943450685 1.548180946 0 1.4000724318 -1.9516274657 -1.0827276776 0 2.0518974166 -1.8118417975 -0.3545042001 0 3.1294145837 -1.4788832866 0.9796543865 0 3.9615737351 -1.9563456512 0.8644136158 0 -2.6490500503 -0.7477399863 -1.050730216 0 -3.1403599827 -0.4371713795 -1.8233906258 0 0.0076266014 0.6631642877 -0.3652251543 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1754,.0511,-1.1718;-1.1314,-.2755,-1.1271;.4609,-.7559,-1.1394;2.7629,-1.8204,1.806;1.9216,-2.007,-1.8942;-2.7185,-1.7117,-1.0779;.2713,1.5559,.8367;-.5752,1.9822,1.1132;-2.1333,2.6283,1.56;-2.3455,2.3952,2.4734;.8652,2.2801,.6;-2.1255,3.5943,1.5482;1.4001,-1.9516,-1.0827;2.0519,-1.8118,-.3545;3.1294,-1.4789,.9797;3.9616,-1.9563,.8644;-2.649,-.7477,-1.0507;-3.1404,-.4372,-1.8234;.0076,.6632,-.3652; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 277.3627502159 19 19 19 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) -0.0117754156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011241 0.000000 1.028237 1.663257 0.000000 4.582901 5.114187 3.886840 0.000000 3.025730 3.592668 2.065998 3.799134 0.000000 3.095695 2.140958 3.320492 6.194665 4.720583 0.000000 2.549047 3.029492 3.047189 4.306591 4.782758 4.825036 0.000000 3.018325 3.228916 3.693981 5.107072 5.584974 4.799978 0.987278 0.000000 4.235262 4.081180 5.046730 6.619929 7.061064 5.112324 2.730411 1.744914 0.000000 4.846767 4.644355 5.555000 6.656758 7.527468 5.442141 3.198586 2.270401 0.966252 0.000000 3.031572 3.674287 3.522299 4.676477 5.071077 5.620683 0.966024 1.557772 3.167572 3.719044 0.000000 4.873976 4.808452 5.730438 7.299476 7.720349 5.949933 3.225886 2.278548 0.966189 1.530469 3.401557 0.000000 2.549724 3.036412 1.521499 3.196697 0.966172 4.125556 4.154603 4.919246 6.359556 6.750570 4.585316 7.078801 0.000000 3.016540 3.618114 2.064553 2.274446 1.557440 4.825976 3.991360 4.842585 6.394967 6.710694 4.366151 7.092111 0.987282 0.000000 4.229840 4.903190 3.483429 0.966317 3.161733 6.203703 4.171230 5.071587 6.700863 6.871301 4.404628 7.326350 2.732678 1.746964 0.000000 5.028992 5.721010 4.208472 1.530326 3.431304 6.961030 5.094582 6.013004 7.658322 7.829708 5.254041 8.266235 3.217557 2.270133 0.966302 0.000000 2.602234 1.591232 3.111217 6.212887 4.815378 0.966792 4.170976 4.054186 4.298736 4.731731 4.923654 5.087446 4.224424 4.869903 6.168281 6.987764 0.000000 3.074709 2.132317 3.679455 7.066358 5.300253 1.535566 4.763109 4.588840 4.675273 5.207302 5.413003 5.352615 4.843313 5.568382 6.946387 7.744007 0.966872 0.000000 1.028909 1.661027 1.678903 4.298070 3.623612 3.685030 1.520176 2.065285 3.485908 4.073681 2.069176 4.099187 3.048090 3.210111 4.017789 4.899749 3.085206 3.639616 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0075,.8592,.8406;-.5484,1.4986,.2886;.9926,.9319,.5547;3.0624,-1.6835,-1.4409;2.9949,1.3388,.8601;-.9244,3.0482,-1.1401;-.8172,-1.516,.4212;-1.7752,-1.4863,.1842;-3.4461,-1.3166,-.2888;-3.5886,-1.6971,-1.1654;-.7619,-2.0477,1.2258;-4.0261,-1.822,.2958;2.448,1.0356,.1236;2.7794,.1336,-.1025;3.2486,-1.499,-.5108;4.2056,-1.6027,-.4268;-1.4597,2.4857,-.5642;-1.9336,3.0967,.0162;-.3255,-.1006,.678; 1.6649537 0.8207268 0.5925157 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= 210 RedAO= T EigKep= 4.11D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.311617971893 -459.311617972 1 4.576628432370e+02 -1.631078168421e+03 4.367422781690e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT362.200S Tue Jul 18 19:19:16 2023 -19.17610 -19.15133 -19.14248 -19.14242 -19.13891 -19.13868 -1.08075 -1.03785 -1.03500 -1.03257 -1.02154 -1.01818 -0.57934 -0.57723 -0.55114 -0.54631 -0.54629 -0.54251 -0.54241 -0.44949 -0.42835 -0.42395 -0.40844 -0.39937 -0.38699 -0.35208 -0.34265 -0.34112 -0.33686 -0.33464 0.00555 0.02651 0.03508 0.06412 0.06818 0.09704 0.10876 0.11375 0.11725 0.12213 0.12399 0.13623 0.14081 0.14944 0.15279 0.16732 0.17232 0.17815 0.19278 0.19418 0.21585 0.21694 0.22064 0.22946 0.23865 0.24583 0.25194 0.26276 0.27232 0.29588 0.29894 0.30643 0.32866 0.34481 0.35846 0.36563 0.38014 0.47605 0.48364 0.48819 0.49842 0.50340 0.50805 0.52547 0.52770 0.54471 0.57357 0.63098 0.63507 0.64759 0.88008 0.90521 0.92465 0.93705 0.94329 0.96187 0.96926 0.97618 0.98252 1.00540 1.01235 1.01842 1.03559 1.05078 1.05305 1.05564 1.09280 1.10343 1.17099 1.17973 1.21553 1.22130 1.25389 1.27350 1.28013 1.28725 1.30547 1.32035 1.32831 1.35541 1.37469 1.38264 1.40193 1.40268 1.44433 1.48744 1.56506 1.57550 1.58846 1.60542 1.62833 1.63590 1.64533 1.67154 1.69584 1.75677 1.77501 1.89366 1.90174 1.96509 1.96820 1.97067 2.01041 2.01486 2.05510 2.08074 2.08171 2.08770 2.22584 2.23150 2.25601 2.29289 2.34756 2.52221 2.53194 2.55649 2.56175 2.56670 2.56703 2.58609 2.65193 2.69692 2.72548 2.76056 2.78142 2.78397 3.08516 3.08887 3.10418 3.10998 3.11755 3.12045 3.13944 3.14370 3.16354 3.21232 3.27038 3.27631 3.28628 3.28888 3.29407 3.30017 3.30433 3.49474 3.65405 3.66513 3.67157 3.67717 3.73729 3.83574 3.84305 3.85714 3.87369 3.88494 3.90992 3.91855 4.94540 4.95381 4.96093 4.97969 4.99047 5.08866 5.34007 5.34895 5.36942 5.38119 5.40944 5.58359 5.59033 5.59444 5.64605 5.65062 5.74218 5.77303 49.83278 49.84282 49.84868 49.87940 49.90615 49.91417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.711598 0.514948 0.534175 0.325067 0.334181 0.335948 -0.747025 0.457149 -0.642860 0.327583 0.332338 0.327636 -0.747698 0.450896 -0.644700 0.332303 -0.639271 0.335973 0.524955 1.00000 0.2280 0.1208 0.1719 0.3101 9.5910 -9.0512 -30.2189 3.5679 -2.4565 1.3542 19.4840 0.8418 -20.3258 3.5679 -2.4565 1.3542 44.9181 49.2602 -8.6707 -47.6014 -74.0173 -7.4790 3.4343 -12.2336 -5.4762 15.5904 -449.2939 -358.2572 -88.7407 72.9961 -29.1591 -37.5364 -31.0353 -4.1058 1.3840 -105.7145 -158.4061 -73.1992 90.1603 -10.9816 8.2155 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF71 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.311618 RMSD=1.065e-09 Dipole=0.0685609,-0.0394889,-0.0928475 Quadrupole=3.8104835,2.5981873,-6.4086708,-11.0013228,2.5633241,8.4802513 PG=C01 [X(H13O6)] 0 -0.1754278354 0.0511107695 -1.1717829957 0 -1.1314238793 -0.2755136061 -1.1271029403 0 0.4608905735 -0.7559355754 -1.1394494466 0 2.7628564262 -1.8204026296 1.80595172 0 1.9215972723 -2.0069681551 -1.8941690765 0 -2.7184954852 -1.7116505283 -1.0779401479 0 0.2712627017 1.5558614549 0.8366574038 0 -0.5751659675 1.9822196794 1.1132359511 0 -2.1333006506 2.6282596637 1.5599716784 0 -2.3455492546 2.3951859406 2.4733553423 0 0.8651630405 2.2800781666 0.6000255517 0 -2.1255385397 3.5943450685 1.548180946 0 1.4000724318 -1.9516274657 -1.0827276776 0 2.0518974166 -1.8118417975 -0.3545042001 0 3.1294145837 -1.4788832866 0.9796543865 0 3.9615737351 -1.9563456512 0.8644136158 0 -2.6490500503 -0.7477399863 -1.050730216 0 -3.1403599827 -0.4371713795 -1.8233906258 0 0.0076266014 0.6631642877 -0.3652251543 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1754,.0511,-1.1718;-1.1314,-.2755,-1.1271;.4609,-.7559,-1.1394;2.7629,-1.8204,1.806;1.9216,-2.007,-1.8942;-2.7185,-1.7117,-1.0779;.2713,1.5559,.8367;-.5752,1.9822,1.1132;-2.1333,2.6283,1.56;-2.3455,2.3952,2.4734;.8652,2.2801,.6;-2.1255,3.5943,1.5482;1.4001,-1.9516,-1.0827;2.0519,-1.8118,-.3545;3.1294,-1.4789,.9797;3.9616,-1.9563,.8644;-2.649,-.7477,-1.0507;-3.1404,-.4372,-1.8234;.0076,.6632,-.3652; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF71 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 277.3627502159 19 19 19 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) -0.0117754156 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.011241 0.000000 1.028237 1.663257 0.000000 4.582901 5.114187 3.886840 0.000000 3.025730 3.592668 2.065998 3.799134 0.000000 3.095695 2.140958 3.320492 6.194665 4.720583 0.000000 2.549047 3.029492 3.047189 4.306591 4.782758 4.825036 0.000000 3.018325 3.228916 3.693981 5.107072 5.584974 4.799978 0.987278 0.000000 4.235262 4.081180 5.046730 6.619929 7.061064 5.112324 2.730411 1.744914 0.000000 4.846767 4.644355 5.555000 6.656758 7.527468 5.442141 3.198586 2.270401 0.966252 0.000000 3.031572 3.674287 3.522299 4.676477 5.071077 5.620683 0.966024 1.557772 3.167572 3.719044 0.000000 4.873976 4.808452 5.730438 7.299476 7.720349 5.949933 3.225886 2.278548 0.966189 1.530469 3.401557 0.000000 2.549724 3.036412 1.521499 3.196697 0.966172 4.125556 4.154603 4.919246 6.359556 6.750570 4.585316 7.078801 0.000000 3.016540 3.618114 2.064553 2.274446 1.557440 4.825976 3.991360 4.842585 6.394967 6.710694 4.366151 7.092111 0.987282 0.000000 4.229840 4.903190 3.483429 0.966317 3.161733 6.203703 4.171230 5.071587 6.700863 6.871301 4.404628 7.326350 2.732678 1.746964 0.000000 5.028992 5.721010 4.208472 1.530326 3.431304 6.961030 5.094582 6.013004 7.658322 7.829708 5.254041 8.266235 3.217557 2.270133 0.966302 0.000000 2.602234 1.591232 3.111217 6.212887 4.815378 0.966792 4.170976 4.054186 4.298736 4.731731 4.923654 5.087446 4.224424 4.869903 6.168281 6.987764 0.000000 3.074709 2.132317 3.679455 7.066358 5.300253 1.535566 4.763109 4.588840 4.675273 5.207302 5.413003 5.352615 4.843313 5.568382 6.946387 7.744007 0.966872 0.000000 1.028909 1.661027 1.678903 4.298070 3.623612 3.685030 1.520176 2.065285 3.485908 4.073681 2.069176 4.099187 3.048090 3.210111 4.017789 4.899749 3.085206 3.639616 0.000000 H13O6(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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:.0075,.8592,.8406;-.5484,1.4986,.2886;.9926,.9319,.5547;3.0624,-1.6835,-1.4409;2.9949,1.3388,.8601;-.9244,3.0482,-1.1401;-.8172,-1.516,.4212;-1.7752,-1.4863,.1842;-3.4461,-1.3166,-.2888;-3.5886,-1.6971,-1.1654;-.7619,-2.0477,1.2258;-4.0261,-1.822,.2958;2.448,1.0356,.1236;2.7794,.1336,-.1025;3.2486,-1.499,-.5108;4.2056,-1.6027,-.4268;-1.4597,2.4857,-.5642;-1.9336,3.0967,.0162;-.3255,-.1006,.678; 1.6649537 0.8207268 0.5925157 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= 351 RedAO= T EigKep= 3.24D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.316695189105 -459.328452177702 -0.011756988597 -459.328500229000 -0.000048051298 -459.328509641389 -0.000009412389 -459.328514877569 -0.000005236180 -459.328514919722 -0.000000042154 -459.328514941445 -0.000000021723 -459.328514941508 -0.000000000063 -459.328514941536 -0.000000000027 -459.328514942 9 4.576283762468e+02 -1.631089842144e+03 4.367715219127e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT426.700S Tue Jul 18 19:20:10 2023 -19.17569 -19.15103 -19.14217 -19.14209 -19.13871 -19.13848 -1.07993 -1.03685 -1.03403 -1.03156 -1.02052 -1.01714 -0.57839 -0.57630 -0.55003 -0.54526 -0.54525 -0.54140 -0.54129 -0.44948 -0.42844 -0.42405 -0.40867 -0.39959 -0.38749 -0.35249 -0.34300 -0.34152 -0.33716 -0.33486 0.00474 0.02556 0.03394 0.06273 0.06661 0.09486 0.10718 0.11166 0.11608 0.12077 0.12248 0.13511 0.13949 0.14804 0.15154 0.16632 0.17079 0.17759 0.19041 0.19228 0.21311 0.21532 0.21853 0.22514 0.23474 0.24333 0.25009 0.26005 0.26840 0.29135 0.29575 0.30161 0.32144 0.33568 0.34702 0.35349 0.36957 0.46106 0.46266 0.47347 0.47947 0.48322 0.49135 0.50277 0.50804 0.51391 0.52196 0.54582 0.54905 0.56590 0.59161 0.60698 0.61642 0.63504 0.65080 0.66757 0.67476 0.68769 0.69686 0.71658 0.72678 0.73241 0.76341 0.78125 0.78918 0.79751 0.81771 0.82560 0.83766 0.84453 0.84579 0.85778 0.86520 0.88887 0.90817 0.91717 0.92843 0.93975 0.96918 0.97408 0.98173 0.99515 1.00344 1.01188 1.01754 1.02869 1.03617 1.04393 1.05235 1.07104 1.08658 1.09966 1.11427 1.12405 1.14028 1.14654 1.15762 1.16803 1.17584 1.17877 1.19108 1.21122 1.21833 1.22350 1.23235 1.26075 1.26694 1.28330 1.30547 1.30718 1.33073 1.34472 1.35857 1.41521 1.44394 1.45047 1.45224 1.47725 1.49241 1.51914 1.54836 1.55265 1.56124 1.56351 1.57630 1.59884 1.61994 1.65465 1.66333 1.68581 1.70562 1.73868 1.76398 1.79011 1.82373 1.93960 1.95341 1.97456 2.18567 2.18843 2.22296 2.27342 2.30421 2.64465 2.66343 2.66837 2.68268 2.70504 2.71734 2.74980 2.76693 2.77480 2.81534 2.90016 2.91382 2.93329 3.06531 3.08580 3.10636 3.12464 3.12886 3.13112 3.14990 3.16010 3.17680 3.20055 3.21948 3.24546 3.25241 3.29324 3.29926 3.32468 3.34182 3.34253 3.35524 3.36695 3.39510 3.40971 3.42579 3.45809 3.46618 3.48104 3.50724 3.52863 3.56127 3.56932 3.65838 3.66068 3.67362 3.83586 3.83958 3.92758 3.96969 3.97518 3.97791 3.99608 4.00692 4.01340 4.01900 4.03178 4.03733 4.04595 4.13137 4.15033 4.21348 4.22023 4.22490 4.23226 4.31519 4.33685 4.37727 4.41197 4.55289 4.55514 4.55693 4.62685 4.63723 4.66855 4.74827 4.75783 4.75880 4.81113 4.81547 4.88373 4.90025 5.01656 5.05496 5.07102 5.09528 5.10529 5.12095 5.12906 5.13188 5.13750 5.15767 5.16499 5.17800 5.21269 5.21580 5.22079 5.24991 5.26154 5.28273 5.31141 5.38113 5.38907 5.39272 5.39932 5.41241 5.43445 5.44419 5.47202 5.48057 5.53811 5.55919 5.56669 5.57642 5.57986 5.58058 5.60566 5.60702 5.61875 5.66607 5.69550 5.69881 5.71836 5.71937 5.72245 5.79608 5.80235 5.88267 5.91803 6.72175 6.76361 6.90352 6.91785 6.94257 6.97351 6.97498 6.98263 6.98515 6.99243 7.00402 7.04069 7.05290 14.37092 14.37282 14.37362 14.37726 14.37973 14.38177 14.39044 14.39684 14.40124 14.40296 14.40608 14.40943 14.41241 14.43179 14.43763 14.43876 14.44475 14.48895 14.63640 14.63720 14.64221 14.66346 14.66551 14.84470 14.87739 15.03878 15.04057 15.05105 15.06414 15.06489 49.93970 49.95168 49.95407 49.98213 50.00916 50.03779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.882632 0.602311 0.643679 0.302729 0.306629 0.306317 -0.807651 0.516077 -0.615848 0.304384 0.302638 0.303543 -0.814185 0.515641 -0.618134 0.307311 -0.622036 0.308004 0.641223 1.00000 0.1743 0.1934 0.1722 0.3122 8.7741 -9.5078 -30.0903 3.2840 -2.2709 1.2623 19.0487 0.7669 -19.8156 3.2840 -2.2709 1.2623 43.2077 48.4278 -8.4069 -45.8203 -71.2886 -6.6311 3.1551 -11.8241 -5.1667 15.0483 -469.2366 -365.5710 -88.0312 69.4681 -27.2904 -36.7397 -30.7311 -3.6738 1.5003 -110.5951 -159.4394 -73.2540 87.0415 -10.8367 8.5535 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF71water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3285149 RMSD=5.351e-09 Dipole=0.0372189,-0.0416081,-0.1094064 Quadrupole=3.910747,2.4043579,-6.3151049,-10.6964527,2.4841295,8.2218674 PG=C01 [X(H13O6)] 0 -0.1754278354 0.0511107695 -1.1717829957 0 -1.1314238793 -0.2755136061 -1.1271029403 0 0.4608905735 -0.7559355754 -1.1394494466 0 2.7628564262 -1.8204026296 1.80595172 0 1.9215972723 -2.0069681551 -1.8941690765 0 -2.7184954852 -1.7116505283 -1.0779401479 0 0.2712627017 1.5558614549 0.8366574038 0 -0.5751659675 1.9822196794 1.1132359511 0 -2.1333006506 2.6282596637 1.5599716784 0 -2.3455492546 2.3951859406 2.4733553423 0 0.8651630405 2.2800781666 0.6000255517 0 -2.1255385397 3.5943450685 1.548180946 0 1.4000724318 -1.9516274657 -1.0827276776 0 2.0518974166 -1.8118417975 -0.3545042001 0 3.1294145837 -1.4788832866 0.9796543865 0 3.9615737351 -1.9563456512 0.8644136158 0 -2.6490500503 -0.7477399863 -1.050730216 0 -3.1403599827 -0.4371713795 -1.8233906258 0 0.0076266014 0.6631642877 -0.3652251543