Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF22 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0606,.0591,-1.3789;-.292,1.5729,1.368;.1161,.1635,-2.3297;-.5955,1.4439,-.8303;.4401,-1.6925,-1.1411;1.3934,.135,-.4696;-1.7915,-.8596,.4448;-1.2807,-.5944,-.3482;.0644,.9504,2.0204;.8496,.5992,1.5599;-1.2848,-.439,1.1539;2.0405,-.9665,.3422;.5587,-2.5887,-.7542;-.1628,-2.5984,-.1187;-1.1064,2.1861,-.385;-1.9271,1.7427,-.1567;2.0765,-.0095,.252; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187226/Gau-10569.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187226/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #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 acidity/ CONF22 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 1 2 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9581 1.6275 1.8079 1.6152 1.8135 0.9696 2.0279 1.0051 0.9834 1.0041 0.9798 0.9677 0.9756 1.8938 0.9619 0.9615 0.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 4 5 5 6 9 1 1 8 1 2 9 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 10 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 15 13 17 11 7 10 17 14 4 16 16 10 12 12 105.3747 102.9388 120.3795 130.2508 149.8357 95.9088 79.4484 78.3613 74.4159 107.8963 157.4255 163.7512 163.5707 101.6781 160.582 102.0843 164.3722 100.2965 87.4508 89.8875 101.4659 90.5341 100.6709 103.3401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 1 1 4 4 15 15 7 7 -1 -2 169.2773 estimate D2E/DX2|estimate D2E/DX2 180.0443 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 3 3 5 5 6 6 8 8 3 4 6 8 3 4 5 8 3 4 5 6 15 9 9 1 1 1 11 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 6 6 7 9 10 10 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 15 15 13 17 17 8 10 17 17 2 16 2 16 2 16 2 16 13 13 13 13 17 17 17 17 7 7 7 7 10 4 16 14 10 12 1 17 6 12 -161.7787 108.8697 42.3168 -47.0348 -36.7003 -126.0519 70.1169 -19.2348 -169.1168 -9.613 72.0362 -40.4938 -146.8761 101.4305 -48.5821 20.6397 -177.1212 -75.8377 88.9536 17.0219 63.2004 -32.9532 68.5293 32.4115 -60.4172 43.2662 12.0927 -32.6426 -2.4689 -103.5689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 294.8312604695 17 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= 198 RedAO= T EigKep= 3.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00162 0.00283 0.00473 0.00533 0.00687 0.01634 0.02056 0.02680 0.03058 0.03757 0.04130 0.04602 0.04780 0.05615 0.06007 0.06391 0.06805 0.07721 0.08012 0.08214 0.08889 0.09719 0.10170 0.10442 0.12667 0.14272 0.16169 0.17539 0.18748 0.19810 0.21005 0.24612 0.30085 0.43644 0.45507 0.50416 0.51379 0.51854 0.52851 0.54515 0.55103 0.55402 0.56508 0.57174 -2.70589848e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 1.81624 3.05916 3.41744 3.26820 3.48299 1.84429 3.67075 1.91595 1.86873 1.88044 1.85662 1.83996 1.84878 3.60816 1.82895 1.82877 1.81788 1.86506 1.85215 2.15292 2.30506 2.55139 1.62361 1.40530 1.30588 1.25618 1.79471 2.76869 2.83795 2.79099 1.78198 2.80385 1.78911 2.82944 1.74958 1.58755 1.77498 1.80295 1.59578 1.75194 1.85977 2.99784 3.10574 -2.88976 1.62405 0.51064 -1.25874 -0.67453 -2.44391 1.11573 -0.65365 -3.02408 -0.11125 1.14779 -0.75955 -2.50720 1.81269 -0.76978 0.39970 2.95948 -1.50501 1.28891 0.08264 1.10736 -0.47570 1.33588 0.69165 -1.13144 0.73816 0.54767 -0.69076 0.12252 -1.64498 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00123 0.00007 0.00019 -0.00209 0.00004 -0.00098 0.00025 0.00001 -0.00001 0.00017 -0.00000 0.00006 -0.00065 0.00002 0.00004 -0.00000 0.00002 -0.00039 -0.00033 -0.00024 0.00035 0.00081 -0.00009 -0.00043 0.00037 0.00041 0.00065 -0.00014 0.00034 -0.00007 -0.00011 0.00004 -0.00008 -0.00014 -0.00049 0.00075 0.00019 -0.00049 0.00003 0.00016 0.00042 -0.00055 0.00059 -0.00006 0.00045 -0.00021 0.00053 -0.00012 0.00083 0.00017 0.00212 0.00189 0.00249 0.00198 0.00011 -0.00040 -0.00058 -0.00050 -0.00057 -0.00064 -0.00041 0.00011 0.00185 -0.00168 -0.00154 -0.00219 0.00025 0.00031 0.00020 0.00084 -0.00061 -0.00050 -0.00001 0.00002 0.00033 -0.00043 0.00075 -0.00001 0.00010 -0.00003 -0.00003 0.00007 -0.00010 -0.00000 -0.00006 0.00064 -0.00000 0.00000 -0.00001 -0.00005 -0.00016 0.00002 -0.00000 0.00016 0.00012 0.00014 0.00016 -0.00017 -0.00007 -0.00004 0.00001 -0.00009 -0.00017 0.00022 0.00008 -0.00007 0.00005 -0.00025 -0.00013 0.00000 -0.00005 0.00005 -0.00002 0.00011 0.00024 -0.00032 -0.00017 0.00022 0.00036 -0.00024 -0.00010 -0.00036 -0.00021 0.00047 0.00001 0.00039 0.00047 -0.00023 -0.00026 -0.00033 -0.00043 -0.00009 -0.00004 0.00028 0.00013 -0.00022 0.00033 0.00027 -0.00041 0.00034 0.00032 0.00011 -0.00026 0.00019 0.00015 0.00001 -0.00122 0.00040 -0.00024 -0.00133 0.00003 -0.00087 0.00021 -0.00002 0.00006 0.00007 -0.00000 -0.00001 -0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00056 -0.00031 -0.00025 0.00051 0.00093 0.00004 -0.00027 0.00020 0.00035 0.00061 -0.00012 0.00025 -0.00024 0.00011 0.00012 -0.00016 -0.00009 -0.00074 0.00062 0.00019 -0.00054 0.00008 0.00014 0.00053 -0.00031 0.00028 -0.00023 0.00066 0.00016 0.00029 -0.00021 0.00047 -0.00004 0.00259 0.00190 0.00288 0.00245 -0.00012 -0.00067 -0.00091 -0.00093 -0.00066 -0.00068 -0.00013 0.00024 0.00162 -0.00136 -0.00128 -0.00260 0.00059 0.00063 0.00031 0.00059 -0.00042 -0.00034 1.81624 3.05795 3.41784 3.26796 3.48166 1.84432 3.66987 1.91616 1.86871 1.88050 1.85670 1.83996 1.84877 3.60815 1.82897 1.82882 1.81786 1.86503 1.85159 2.15261 2.30481 2.55189 1.62454 1.40535 1.30561 1.25638 1.79505 2.76930 2.83783 2.79123 1.78174 2.80397 1.78923 2.82928 1.74949 1.58681 1.77561 1.80314 1.59525 1.75201 1.85991 2.99837 3.10543 -2.88948 1.62382 0.51130 -1.25859 -0.67424 -2.44413 1.11620 -0.65369 -3.02149 -0.10935 1.15068 -0.75710 -2.50732 1.81202 -0.77069 0.39878 2.95882 -1.50569 1.28878 0.08288 1.10898 -0.47705 1.33460 0.68905 -1.13085 0.73879 0.54798 -0.69017 0.12210 -1.64532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.001701 0.000524 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.352151e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9611 1.6188 1.8084 1.7295 1.8431 0.976 1.9425 1.0139 0.9889 0.9951 0.9825 0.9737 0.9783 1.9094 0.9678 0.9677 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 3 4 4 4 5 5 6 9 1 1 8 1 2 9 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 10 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 15 13 17 11 7 10 17 14 4 16 16 10 12 12 106.8602 106.1203 123.3531 132.0701 146.1837 93.0259 80.5178 74.8214 71.9737 102.8291 158.6341 162.6028 159.9118 102.0999 160.649 102.5083 162.1149 100.2436 90.9601 101.699 103.3015 91.4317 100.3786 106.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 1 4 15 7 -1 171.7638 -DE/DX|=|0.0 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 3 3 5 5 6 6 8 8 3 4 6 8 3 4 5 8 3 4 5 6 15 9 9 1 1 1 11 2 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 6 6 7 9 10 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 15 15 13 17 17 8 10 17 2 16 2 16 2 16 2 16 13 13 13 13 17 17 17 17 7 7 7 7 10 4 16 14 10 12 1 17 6 -165.571 93.0509 29.2573 -72.1207 -38.6478 -140.0259 63.9267 -37.4514 -173.2671 -6.3743 65.7637 -43.5192 -143.6517 103.8594 -44.105 22.9013 169.5657 -86.2307 73.8493 4.7349 63.4471 -27.2554 76.5403 39.6288 -64.8267 42.2936 31.3793 -39.5774 7.0196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0162526948 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0606,.0591,-1.3789;-.292,1.5729,1.368;.1161,.1635,-2.3297;-.5955,1.4439,-.8303;.4401,-1.6924,-1.1411;1.3934,.135,-.4696;-1.7915,-.8596,.4448;-1.2807,-.5944,-.3481;.0644,.9504,2.0204;.8496,.5992,1.5599;-1.2848,-.439,1.1539;2.0405,-.9665,.3422;.5587,-2.5887,-.7542;-.1628,-2.5984,-.1187;-1.1064,2.1861,-.385;-1.9271,1.7427,-.1567;2.0765,-.0095,.252; 0.000000 3.156133 0.000000 0.958138 3.978174 0.000000 1.627538 2.222928 2.096140 0.000000 1.807937 4.182593 2.227646 3.317469 0.000000 1.615161 2.878348 2.256555 2.408081 2.167760 0.000000 2.756821 3.002980 3.519006 2.891739 2.861596 3.459591 0.000000 1.813458 2.935994 2.540085 2.203760 2.189897 2.774440 0.979784 0.000000 3.514164 0.969592 4.420975 2.967404 4.137728 2.937893 3.033642 3.131422 0.000000 3.090425 1.512620 3.982077 2.918035 3.565808 2.151819 3.216673 3.098984 0.975622 0.000000 2.910831 2.253774 3.802711 2.820881 3.132572 3.183987 0.967659 1.510018 2.121753 2.408004 0.000000 2.816759 3.597410 3.481297 3.759435 2.299657 1.513691 3.834851 3.412546 3.224245 2.313584 3.463300 0.000000 2.765729 4.748269 3.201990 4.195164 0.983350 2.862879 3.154474 2.743242 4.524115 3.949992 3.414657 2.455432 0.000000 2.949633 4.430187 3.548854 4.127149 1.493146 3.164844 2.448171 2.306128 4.149841 3.750657 2.746068 2.780271 0.961511 0.000000 2.621755 2.027934 3.060560 1.005089 4.243404 3.234675 3.230172 2.786196 2.946838 3.182292 3.048164 4.513429 5.070234 4.883895 0.000000 2.877320 2.242119 3.374953 1.521897 4.286349 3.702431 2.674304 2.432374 3.055060 3.458916 2.624873 4.830154 5.029587 4.686027 0.960327 0.000000 2.593857 3.059286 3.246218 3.228492 2.729584 1.004101 3.964987 3.460205 2.845565 1.893846 3.506580 0.961946 3.157227 3.442976 3.918850 4.389276 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.347,-.4576,-1.2728;-1.9156,.7221,.5846;.5535,-.7689,-2.1551;-1.2779,-.4692,-1.1805;1.9592,-.4611,-.4546;.5239,1.1027,-.8948;-.0845,-1.5743,1.2105;.1086,-1.3811,.2696;-1.4236,1.1462,1.3044;-.6819,1.5631,.8269;-.4667,-.7366,1.508;1.5006,1.7287,.0775;2.678,-.4216,.2152;2.2263,-.8008,.9746;-2.2536,-.5541,-.9548;-2.2441,-1.2932,-.3416;.701,1.9607,-.4043; 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0.000000 3.188153 0.000000 0.961112 4.016077 0.000000 1.618840 2.206164 2.108770 0.000000 1.808433 4.130835 2.271422 3.279583 0.000000 1.729457 2.883101 2.396352 2.430482 2.150268 0.000000 2.789164 3.005383 3.567606 2.975604 2.763688 3.435665 0.000000 1.843120 2.910217 2.587413 2.243804 2.145835 2.793509 0.982483 0.000000 3.564249 0.975955 4.478318 2.956456 4.085316 2.948953 2.958225 3.071317 0.000000 3.185081 1.524205 4.090202 2.937007 3.535784 2.175034 3.140130 3.066618 0.978330 0.000000 2.974149 2.230874 3.872243 2.864692 3.103114 3.184994 0.973663 1.521294 2.033034 2.335119 0.000000 2.868319 3.631915 3.556532 3.758205 2.197258 1.507950 3.682046 3.334271 3.271545 2.373935 3.395750 0.000000 2.767922 4.646366 3.255180 4.141924 0.988889 2.784749 3.000622 2.677233 4.404892 3.838244 3.330801 2.249165 0.000000 2.956195 4.330368 3.590395 4.076524 1.501600 3.114754 2.262145 2.220836 4.026710 3.641947 2.651448 2.624154 0.967745 0.000000 2.625918 1.942477 3.085848 1.013875 4.213558 3.208432 3.372607 2.862183 2.873441 3.128845 3.102917 4.479321 5.017906 4.838875 0.000000 2.957878 2.335898 3.403199 1.549886 4.414400 3.831324 3.054212 2.683848 3.184104 3.611788 2.931962 4.981459 5.169449 4.847998 0.961980 0.000000 2.685841 3.071020 3.375630 3.248751 2.665459 0.995085 3.853046 3.414638 2.856252 1.909354 3.435076 0.967840 2.999235 3.310880 3.881722 4.520034 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.286,-.6898,-1.2817;-1.8992,.7406,.5467;.4506,-1.1264,-2.122;-1.3207,-.6042,-1.1038;1.8976,-.5231,-.4784;.4958,1.0092,-1.0358;.0682,-1.3578,1.4175;.136,-1.3368,.4376;-1.3835,1.2127,1.2277;-.6593,1.6127,.7056;-.3997,-.5254,1.6076;1.5537,1.6226,-.1535;2.6063,-.336,.1854;2.1759,-.6553,.9912;-2.2998,-.5537,-.8453;-2.435,-1.3562,-.3324;.7234,1.8673,-.5863; 2.0378005 1.3712296 1.2850660 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 9.92656105e-02 -4.18562208e-01 -2.04723086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.000826135 -0.001910724 -0.000957454 -0.001098201 0.003782125 -0.002071332 -0.000054320 0.000545896 -0.003339952 0.000710753 -0.000359596 -0.001610277 -0.000219310 0.003785230 -0.001791064 0.000380629 0.000563148 -0.000862585 -0.001929848 -0.002468098 0.000115196 0.001519168 0.000741826 -0.003271278 -0.002332736 -0.002346508 0.002226430 0.003622227 -0.000384419 -0.000842059 0.001301371 0.001692849 0.004095909 0.001700959 -0.003952546 -0.000193200 0.003220473 -0.001916774 0.000069716 -0.003716462 -0.001491959 0.002731406 0.001398412 0.001983131 0.002787431 -0.004050740 -0.000152618 0.000093205 0.000373761 0.001889037 0.002819907 0.004095909 0.002128204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300782407600 -458.300783245998 -0.000000838398 -458.300783176198 0.000000069800 -458.300783296226 -0.000000120028 -458.300783297124 -0.000000000898 -458.300783297355 -0.000000000230 -458.300783297355 -0.000000000000 -458.300783297 7 4.568453276815e+02 -1.686275904526e+03 4.753786632949e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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) PT5688.700S Tue Jul 18 13:20:42 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.152217 0.305555 0.242334 0.430014 0.381338 0.417100 -0.681666 0.352730 -0.694004 0.375529 0.313734 0.272766 -0.659179 0.264015 -0.687533 0.239298 -0.719814 -1.00000 -18.96802 -18.96160 -18.96039 -18.96013 -18.95593 -18.91693 -0.86286 -0.85383 -0.84798 -0.84497 -0.83757 -0.76669 -0.37565 -0.36756 -0.36434 -0.36063 -0.35790 -0.28357 -0.25554 -0.25143 -0.24170 -0.23360 -0.21956 -0.16877 -0.16366 -0.15840 -0.15487 -0.15219 -0.12473 -0.12265 0.14686 0.18289 0.19587 0.21238 0.22551 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31346 0.31965 0.32266 0.33874 0.34537 0.34979 0.35549 0.36322 0.36882 0.37931 0.38987 0.39198 0.40074 0.40197 0.42095 0.42920 0.45189 0.46571 0.52588 0.54021 0.56325 0.57499 0.60714 0.65614 0.66996 0.67366 0.68060 0.68404 0.70588 0.73287 0.74664 0.75650 0.78504 0.79937 1.07614 1.09426 1.10886 1.12348 1.13006 1.14848 1.15555 1.16146 1.17093 1.18000 1.19017 1.19140 1.20825 1.22987 1.24646 1.25823 1.26865 1.32968 1.36718 1.40454 1.40876 1.42802 1.43296 1.46229 1.47081 1.50802 1.53041 1.53990 1.54583 1.57988 1.59117 1.61644 1.61838 1.67688 1.70080 1.70972 1.72299 1.75366 1.77331 1.79783 1.84445 1.88313 1.89430 1.92480 1.95571 1.97225 2.07199 2.18408 2.20562 2.22291 2.25921 2.33879 2.39265 2.42425 2.46783 2.57565 2.59518 2.64718 2.68564 2.73002 2.73990 2.80102 2.81920 2.84965 2.86659 2.88852 2.93119 2.95278 3.07065 3.21876 3.25581 3.26498 3.27078 3.27379 3.28319 3.28649 3.30139 3.31232 3.31374 3.32567 3.37526 3.39226 3.46831 3.47825 3.50451 3.52416 3.55477 3.82237 3.85090 3.85899 3.87458 3.93064 4.04092 4.06042 4.06844 4.08174 4.08320 4.11896 5.14409 5.15621 5.16866 5.18906 5.20970 5.24652 5.33435 5.49332 5.52455 5.53946 5.55061 5.59080 5.75307 5.76741 5.79837 5.82737 5.83994 5.87581 50.03597 50.04266 50.04906 50.05903 50.07585 50.16967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145356 0.350705 0.244558 0.429433 0.376250 0.381475 -0.686210 0.342816 -0.716864 0.364856 0.331259 0.290234 -0.672681 0.282044 -0.710714 0.233415 -0.695223 -1.00000 -1.31661239e-01 -5.68995968e-01 -2.87233566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3346 -1.4462 -0.7301 1.6543 -63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629 -7.1206 2.1066 5.0140 4.4439 -0.2659 3.4629 -20.6766 -14.5451 -12.2755 -2.8283 -3.1444 9.1910 14.7106 -1.7274 -6.9629 10.5387 -858.2486 -428.3584 -321.4462 37.3657 -29.4692 10.5017 29.4007 1.5760 14.5505 -170.6565 -182.8876 -140.4789 -16.1096 15.1331 1.3719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007833 3.816E-9 2.532E-5 1.3921898,-5.2692943,3.8771045,-0.687636,1.0924855,-3.967038 C01 [X(H11O6)] -0.4169222 0.1162277 -0.4860671 -0.000008909 0.000076656 0.000040664 0.000013487 -0.000010109 -0.000016617 -0.000000195 -0.000017301 0.000001544 0.000018599 -0.000035604 -0.000009145 0.000042419 -0.000003547 -0.000001276 -0.000025349 -0.000012925 -0.000054906 -0.000032443 -0.000026637 -0.000036857 0.000026154 0.000005934 0.000069256 0.000005406 -0.000007971 -0.000033155 -0.000016627 0.000024688 0.000042324 0.000012729 0.000011960 -0.000009304 0.000008977 -0.000010634 -0.000007654 -0.000017479 -0.000011399 -0.000014212 -0.000008563 0.000001412 0.000010047 -0.000041340 0.000010761 0.000006896 0.000007223 0.000013890 -0.000007918 0.000015910 -0.000009174 0.000020314 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0063,.0712,-1.4536;-.3279,1.5518,1.3501;.0271,.1812,-2.4082;-.5997,1.4396,-.8364;.4464,-1.6541,-1.1372;1.4185,.1394,-.4576;-1.6828,-.991,.4953;-1.26,-.6418,-.3199;.0007,.9122,2.01;.8137,.57,1.5868;-1.2342,-.4806,1.1926;1.9936,-1.0343,.2945;.6153,-2.5172,-.6852;-.1283,-2.5356,-.066;-1.0286,2.211,-.3374;-1.9529,1.9508,-.2798;2.052,-.0683,.2811; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF22 gas EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0063,.0712,-1.4536;-.3279,1.5518,1.3501;.0271,.1812,-2.4082;-.5997,1.4396,-.8364;.4464,-1.6541,-1.1372;1.4185,.1394,-.4576;-1.6828,-.991,.4953;-1.26,-.6418,-.3199;.0007,.9122,2.01;.8137,.5699,1.5868;-1.2342,-.4806,1.1926;1.9936,-1.0343,.2945;.6153,-2.5172,-.6852;-.1283,-2.5356,-.066;-1.0286,2.211,-.3374;-1.9529,1.9508,-.2798;2.052,-.0683,.2811; Optimization acidity/ CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF22/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 2 4 5 6 7 7 9 10 12 13 15 3 4 5 6 8 9 15 15 13 17 8 11 10 17 17 14 16 0.9611 1.6188 1.8084 1.7295 1.8431 0.976 1.9425 1.0139 0.9889 0.9951 0.9825 0.9737 0.9783 1.9094 0.9678 0.9677 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 3 4 4 4 5 5 6 9 1 1 8 1 2 9 5 2 2 4 6 6 10 1 1 1 1 1 1 1 1 1 1 2 5 6 7 8 9 10 13 15 15 15 17 17 17 4 5 6 8 5 6 8 6 8 8 15 13 17 11 7 10 17 14 4 16 16 10 12 12 106.8602 106.1203 123.3531 132.0701 146.1837 93.0259 80.5178 74.8214 71.9737 102.8291 158.6341 162.6028 159.9118 102.0999 160.649 102.5083 162.1149 100.2436 90.9601 101.699 103.3015 91.4317 100.3786 106.5571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 1 1 4 4 15 15 7 7 -1 -2 171.7638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9456 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 3 3 5 5 6 6 8 8 3 4 6 8 3 4 5 8 3 4 5 6 15 9 9 1 1 1 11 2 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 6 6 7 9 10 10 15 15 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 9 15 15 13 17 17 8 10 17 17 2 16 2 16 2 16 2 16 13 13 13 13 17 17 17 17 7 7 7 7 10 4 16 14 10 12 1 17 6 12 -165.571 93.0509 29.2573 -72.1207 -38.6478 -140.0259 63.9267 -37.4514 -173.2671 -6.3743 65.7637 -43.5192 -143.6517 103.8594 -44.105 22.9013 169.5657 -86.2307 73.8493 4.7349 63.4471 -27.2554 76.5403 39.6288 -64.8267 42.2936 31.3793 -39.5774 7.0196 -94.2505 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00058 0.00075 0.00082 0.00089 0.00257 0.00377 0.00461 0.00625 0.00678 0.00767 0.00928 0.01035 0.01116 0.01275 0.01522 0.01838 0.02053 0.02397 0.02447 0.02736 0.03100 0.03369 0.03684 0.04565 0.05973 0.08176 0.08641 0.09750 0.10013 0.12541 0.15784 0.16438 0.21053 0.36570 0.40953 0.45086 0.46295 0.47244 0.47512 0.49024 0.51345 0.51827 0.53689 0.53733 Angle between quadratic step and forces= 66.46 degrees. 1 2 3 0.00210719 0.00000420 0.00000000 0.00001186 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 1.81624 3.05916 3.41744 3.26820 3.48299 1.84429 3.67075 1.91595 1.86873 1.88044 1.85662 1.83996 1.84878 3.60816 1.82895 1.82877 1.81788 1.86506 1.85215 2.15292 2.30506 2.55139 1.62361 1.40530 1.30588 1.25618 1.79471 2.76869 2.83795 2.79099 1.78198 2.80385 1.78911 2.82944 1.74958 1.58755 1.77498 1.80295 1.59578 1.75194 1.85977 2.99784 3.10574 -2.88976 1.62405 0.51064 -1.25874 -0.67453 -2.44391 1.11573 -0.65365 -3.02408 -0.11125 1.14779 -0.75955 -2.50720 1.81269 -0.76978 0.39970 2.95948 -1.50501 1.28891 0.08264 1.10736 -0.47570 1.33588 0.69165 -1.13144 0.73816 0.54767 -0.69076 0.12252 -1.64498 -0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00258 0.00493 -0.00321 -0.00029 0.00007 -0.00176 0.00042 -0.00041 0.00037 -0.00004 0.00003 -0.00019 0.00303 -0.00011 0.00012 -0.00006 0.00025 -0.00289 -0.00045 0.00016 0.00223 0.00336 0.00110 -0.00069 -0.00067 -0.00090 0.00216 -0.00116 0.00187 -0.00063 0.00109 0.00033 -0.00123 -0.00022 -0.00170 0.00244 0.00041 -0.00094 0.00045 0.00136 0.00066 -0.00053 -0.00032 -0.00247 0.00277 0.00061 0.00074 -0.00142 -0.00086 -0.00302 0.00723 0.00371 0.00741 0.00786 -0.00183 -0.00446 -0.00568 -0.00631 -0.00416 -0.00284 0.00042 0.00105 0.00241 -0.00173 -0.00152 -0.00876 0.00378 0.00501 0.00289 -0.00198 0.00218 0.00189 0.00000 -0.00258 0.00493 -0.00321 -0.00029 0.00007 -0.00176 0.00042 -0.00041 0.00037 -0.00004 0.00003 -0.00019 0.00303 -0.00011 0.00012 -0.00006 0.00025 -0.00289 -0.00045 0.00015 0.00222 0.00336 0.00110 -0.00070 -0.00067 -0.00091 0.00216 -0.00116 0.00187 -0.00063 0.00109 0.00033 -0.00123 -0.00022 -0.00170 0.00244 0.00041 -0.00095 0.00045 0.00136 0.00066 -0.00053 -0.00032 -0.00247 0.00277 0.00061 0.00074 -0.00142 -0.00086 -0.00302 0.00723 0.00371 0.00741 0.00786 -0.00183 -0.00446 -0.00568 -0.00631 -0.00416 -0.00283 0.00042 0.00105 0.00241 -0.00173 -0.00152 -0.00876 0.00378 0.00501 0.00289 -0.00197 0.00218 0.00189 1.81624 3.05659 3.42238 3.26499 3.48270 1.84436 3.66899 1.91637 1.86832 1.88081 1.85658 1.83999 1.84858 3.61119 1.82885 1.82890 1.81782 1.86531 1.84926 2.15246 2.30521 2.55361 1.62696 1.40640 1.30518 1.25551 1.79380 2.77084 2.83679 2.79286 1.78135 2.80494 1.78944 2.82821 1.74936 1.58585 1.77743 1.80336 1.59484 1.75239 1.86113 2.99850 3.10521 -2.89008 1.62157 0.51340 -1.25813 -0.67379 -2.44533 1.11487 -0.65667 -3.01685 -0.10754 1.15521 -0.75169 -2.50903 1.80823 -0.77546 0.39339 2.95532 -1.50784 1.28933 0.08369 1.10977 -0.47743 1.33436 0.68289 -1.12766 0.74318 0.55056 -0.69273 0.12470 -1.64309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000014 0.004461 0.002107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.981668e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7673905648 17 17 17 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) -0.0162603123 0.000000 3.188153 0.000000 0.961112 4.016077 0.000000 1.618840 2.206164 2.108770 0.000000 1.808433 4.130835 2.271422 3.279583 0.000000 1.729457 2.883101 2.396352 2.430482 2.150268 0.000000 2.789164 3.005383 3.567606 2.975604 2.763688 3.435665 0.000000 1.843120 2.910217 2.587413 2.243804 2.145835 2.793509 0.982483 0.000000 3.564249 0.975955 4.478318 2.956456 4.085316 2.948953 2.958225 3.071317 0.000000 3.185081 1.524205 4.090202 2.937007 3.535784 2.175034 3.140130 3.066618 0.978330 0.000000 2.974149 2.230874 3.872243 2.864692 3.103114 3.184994 0.973663 1.521294 2.033034 2.335119 0.000000 2.868319 3.631915 3.556532 3.758205 2.197258 1.507950 3.682046 3.334271 3.271545 2.373935 3.395750 0.000000 2.767922 4.646366 3.255180 4.141924 0.988889 2.784749 3.000622 2.677233 4.404892 3.838244 3.330801 2.249165 0.000000 2.956195 4.330368 3.590395 4.076524 1.501600 3.114754 2.262145 2.220836 4.026710 3.641947 2.651448 2.624154 0.967745 0.000000 2.625918 1.942477 3.085848 1.013875 4.213558 3.208432 3.372607 2.862183 2.873441 3.128845 3.102917 4.479321 5.017906 4.838875 0.000000 2.957878 2.335898 3.403199 1.549886 4.414400 3.831324 3.054212 2.683848 3.184104 3.611788 2.931962 4.981459 5.169449 4.847998 0.961980 0.000000 2.685841 3.071020 3.375630 3.248751 2.665459 0.995085 3.853046 3.414638 2.856252 1.909354 3.435076 0.967840 2.999235 3.310880 3.881722 4.520034 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.286,-.6898,-1.2817;-1.8992,.7406,.5467;.4506,-1.1264,-2.122;-1.3207,-.6042,-1.1038;1.8976,-.5231,-.4784;.4958,1.0092,-1.0358;.0682,-1.3578,1.4175;.136,-1.3368,.4376;-1.3835,1.2127,1.2277;-.6593,1.6127,.7056;-.3997,-.5254,1.6076;1.5537,1.6226,-.1535;2.6063,-.336,.1854;2.1759,-.6553,.9912;-2.2998,-.5537,-.8453;-2.435,-1.3562,-.3324;.7234,1.8673,-.5863; 2.0378005 1.3712296 1.2850660 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783297350 -458.300783297 1 4.568453295951e+02 -1.686275895806e+03 4.753786526612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.41D+01 1.77D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.03D+00 2.34D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 2.00D-02 1.82D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.89D-05 1.13D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 5.13D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.35D-10 1.35D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.08D-14 3.32D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.418 0.989 56.817 -0.190 0.783 55.497 70.625 1.519 67.207 -0.225 1.018 68.337 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2316.800S Tue Jul 18 13:25:37 2023 -18.96802 -18.96160 -18.96039 -18.96013 -18.95593 -18.91693 -0.86286 -0.85383 -0.84798 -0.84497 -0.83757 -0.76669 -0.37565 -0.36756 -0.36434 -0.36063 -0.35790 -0.28357 -0.25554 -0.25143 -0.24170 -0.23360 -0.21956 -0.16877 -0.16366 -0.15840 -0.15487 -0.15219 -0.12473 -0.12265 0.14686 0.18289 0.19587 0.21238 0.22551 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31346 0.31965 0.32266 0.33874 0.34537 0.34979 0.35549 0.36322 0.36882 0.37931 0.38987 0.39198 0.40074 0.40197 0.42095 0.42920 0.45189 0.46571 0.52588 0.54021 0.56325 0.57499 0.60714 0.65614 0.66996 0.67366 0.68060 0.68404 0.70588 0.73287 0.74664 0.75650 0.78504 0.79937 1.07614 1.09426 1.10886 1.12348 1.13006 1.14848 1.15555 1.16146 1.17093 1.18000 1.19017 1.19140 1.20825 1.22987 1.24646 1.25823 1.26865 1.32968 1.36718 1.40454 1.40876 1.42802 1.43296 1.46229 1.47081 1.50802 1.53041 1.53990 1.54583 1.57988 1.59117 1.61644 1.61838 1.67688 1.70080 1.70972 1.72299 1.75366 1.77331 1.79783 1.84445 1.88313 1.89430 1.92480 1.95571 1.97225 2.07199 2.18408 2.20562 2.22291 2.25921 2.33879 2.39265 2.42425 2.46783 2.57565 2.59518 2.64718 2.68564 2.73002 2.73990 2.80102 2.81920 2.84965 2.86659 2.88852 2.93119 2.95278 3.07065 3.21876 3.25581 3.26498 3.27078 3.27379 3.28319 3.28649 3.30139 3.31232 3.31374 3.32567 3.37526 3.39226 3.46831 3.47825 3.50451 3.52416 3.55477 3.82237 3.85090 3.85899 3.87458 3.93064 4.04092 4.06042 4.06844 4.08174 4.08320 4.11896 5.14409 5.15621 5.16866 5.18906 5.20970 5.24652 5.33435 5.49332 5.52455 5.53946 5.55061 5.59080 5.75307 5.76741 5.79837 5.82737 5.83994 5.87581 50.03597 50.04266 50.04906 50.05903 50.07585 50.16967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145356 0.350705 0.244558 0.429433 0.376251 0.381476 -0.686210 0.342816 -0.716864 0.364856 0.331259 0.290234 -0.672681 0.282044 -0.710714 0.233415 -0.695223 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.900797 -0.012134 -0.001303 -0.014386 -0.047866 -0.023513 -1.00000 -1.31661162e-01 -5.68996111e-01 -2.87233118e-01 6.24179484e+01 9.88683957e-01 5.68168292e+01 -1.89875148e-01 7.83049274e-01 5.54971661e+01 -3.9778 -0.0016 -0.0014 -0.0012 2.4533 5.8732 61.4694 64.8885 102.3460 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.4689 64.8878 102.3459 112.0658 118.0008 134.7093 165.1889 187.6536 214.6449 236.2852 297.9203 306.7896 334.2180 383.2604 442.0889 459.8286 498.0426 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3007833 2.319E-9 2.533E-5 0.1386074 0.1517364 -458.1490469 -458.1481028 -458.2002567 1.3921893,-5.2692945,3.8771052,-0.6876359,1.0924858,-3.9670385 C01[X(H11O6)] -0.4169225 0.1162275 -0.4860668 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-0.000016654 0.000024703 0.000042345 0.000012718 0.000011946 -0.000009318 0.000008973 -0.000010652 -0.000007650 -0.000017487 -0.000011399 -0.000014208 -0.000008559 0.000001410 0.000010044 -0.000041341 0.000010764 0.000006896 0.000007220 0.000013890 -0.000007919 0.000015939 -0.000009167 0.000020323 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0063,.0712,-1.4536;-.3279,1.5518,1.3501;.0271,.1812,-2.4082;-.5997,1.4396,-.8364;.4464,-1.6541,-1.1372;1.4185,.1394,-.4576;-1.6828,-.991,.4953;-1.26,-.6418,-.3199;.0007,.9122,2.01;.8137,.57,1.5868;-1.2342,-.4806,1.1926;1.9936,-1.0343,.2945;.6153,-2.5172,-.6852;-.1283,-2.5356,-.066;-1.0286,2.211,-.3374;-1.9529,1.9508,-.2798;2.052,-.0683,.2811; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0063,.0712,-1.4536;-.3279,1.5518,1.3501;.0271,.1812,-2.4082;-.5997,1.4396,-.8364;.4464,-1.6541,-1.1372;1.4185,.1394,-.4576;-1.6828,-.991,.4953;-1.26,-.6418,-.3199;.0007,.9122,2.01;.8137,.5699,1.5868;-1.2342,-.4806,1.1926;1.9936,-1.0343,.2945;.6153,-2.5172,-.6852;-.1283,-2.5356,-.066;-1.0286,2.211,-.3374;-1.9529,1.9508,-.2798;2.052,-.0683,.2811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7673905648 17 17 17 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) -0.0162603123 0.000000 3.188153 0.000000 0.961112 4.016077 0.000000 1.618840 2.206164 2.108770 0.000000 1.808433 4.130835 2.271422 3.279583 0.000000 1.729457 2.883101 2.396352 2.430482 2.150268 0.000000 2.789164 3.005383 3.567606 2.975604 2.763688 3.435665 0.000000 1.843120 2.910217 2.587413 2.243804 2.145835 2.793509 0.982483 0.000000 3.564249 0.975955 4.478318 2.956456 4.085316 2.948953 2.958225 3.071317 0.000000 3.185081 1.524205 4.090202 2.937007 3.535784 2.175034 3.140130 3.066618 0.978330 0.000000 2.974149 2.230874 3.872243 2.864692 3.103114 3.184994 0.973663 1.521294 2.033034 2.335119 0.000000 2.868319 3.631915 3.556532 3.758205 2.197258 1.507950 3.682046 3.334271 3.271545 2.373935 3.395750 0.000000 2.767922 4.646366 3.255180 4.141924 0.988889 2.784749 3.000622 2.677233 4.404892 3.838244 3.330801 2.249165 0.000000 2.956195 4.330368 3.590395 4.076524 1.501600 3.114754 2.262145 2.220836 4.026710 3.641947 2.651448 2.624154 0.967745 0.000000 2.625918 1.942477 3.085848 1.013875 4.213558 3.208432 3.372607 2.862183 2.873441 3.128845 3.102917 4.479321 5.017906 4.838875 0.000000 2.957878 2.335898 3.403199 1.549886 4.414400 3.831324 3.054212 2.683848 3.184104 3.611788 2.931962 4.981459 5.169449 4.847998 0.961980 0.000000 2.685841 3.071020 3.375630 3.248751 2.665459 0.995085 3.853046 3.414638 2.856252 1.909354 3.435076 0.967840 2.999235 3.310880 3.881722 4.520034 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.286,-.6898,-1.2817;-1.8992,.7406,.5467;.4506,-1.1264,-2.122;-1.3207,-.6042,-1.1038;1.8976,-.5231,-.4784;.4958,1.0092,-1.0358;.0682,-1.3578,1.4175;.136,-1.3368,.4376;-1.3835,1.2127,1.2277;-.6593,1.6127,.7056;-.3997,-.5254,1.6076;1.5537,1.6226,-.1535;2.6063,-.336,.1854;2.1759,-.6553,.9912;-2.2998,-.5537,-.8453;-2.435,-1.3562,-.3324;.7234,1.8673,-.5863; 2.0378005 1.3712296 1.2850660 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783297349 -458.300783297 1 4.568453268027e+02 -1.686275894290e+03 4.753786539379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT38.700S Tue Jul 18 13:25:42 2023 -18.96802 -18.96160 -18.96039 -18.96013 -18.95593 -18.91693 -0.86286 -0.85383 -0.84798 -0.84497 -0.83757 -0.76669 -0.37565 -0.36756 -0.36434 -0.36063 -0.35790 -0.28357 -0.25554 -0.25143 -0.24170 -0.23360 -0.21956 -0.16877 -0.16366 -0.15840 -0.15487 -0.15219 -0.12473 -0.12265 0.14686 0.18289 0.19587 0.21238 0.22551 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31346 0.31965 0.32266 0.33874 0.34537 0.34979 0.35549 0.36322 0.36882 0.37931 0.38987 0.39198 0.40074 0.40197 0.42095 0.42920 0.45189 0.46571 0.52588 0.54021 0.56325 0.57499 0.60714 0.65614 0.66996 0.67366 0.68060 0.68404 0.70588 0.73287 0.74664 0.75650 0.78504 0.79937 1.07614 1.09426 1.10886 1.12348 1.13006 1.14848 1.15555 1.16146 1.17093 1.18000 1.19017 1.19140 1.20825 1.22987 1.24646 1.25823 1.26865 1.32968 1.36718 1.40454 1.40876 1.42802 1.43296 1.46229 1.47081 1.50802 1.53041 1.53990 1.54583 1.57988 1.59117 1.61644 1.61838 1.67688 1.70080 1.70972 1.72299 1.75366 1.77331 1.79783 1.84445 1.88313 1.89430 1.92480 1.95571 1.97225 2.07199 2.18408 2.20562 2.22291 2.25921 2.33879 2.39265 2.42425 2.46783 2.57565 2.59518 2.64718 2.68564 2.73002 2.73990 2.80102 2.81920 2.84965 2.86659 2.88852 2.93119 2.95278 3.07065 3.21876 3.25581 3.26498 3.27078 3.27379 3.28319 3.28649 3.30139 3.31232 3.31374 3.32567 3.37526 3.39226 3.46831 3.47825 3.50451 3.52416 3.55477 3.82237 3.85090 3.85899 3.87458 3.93064 4.04092 4.06042 4.06844 4.08174 4.08320 4.11896 5.14409 5.15621 5.16866 5.18906 5.20970 5.24652 5.33435 5.49332 5.52455 5.53946 5.55061 5.59080 5.75307 5.76741 5.79837 5.82737 5.83994 5.87581 50.03597 50.04266 50.04906 50.05903 50.07585 50.16967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145356 0.350705 0.244558 0.429433 0.376250 0.381475 -0.686210 0.342816 -0.716864 0.364856 0.331259 0.290234 -0.672681 0.282044 -0.710714 0.233415 -0.695223 -1.00000 -0.3346 -1.4462 -0.7301 1.6543 -63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629 -7.1206 2.1066 5.0140 4.4439 -0.2659 3.4629 -20.6766 -14.5451 -12.2755 -2.8283 -3.1444 9.1910 14.7106 -1.7274 -6.9629 10.5387 -858.2486 -428.3584 -321.4462 37.3657 -29.4692 10.5017 29.4007 1.5760 14.5505 -170.6565 -182.8876 -140.4789 -16.1096 15.1331 1.3719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF22 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007833 RMSD=2.279e-09 Dipole=-0.416922,0.1162277,-0.4860669 Quadrupole=1.3921902,-5.2692941,3.8771039,-0.6876359,1.092486,-3.9670381 PG=C01 [X(H11O6)] 0 0.0063010127 0.0712216924 -1.4535995929 0 -0.3278858638 1.5517774982 1.3500751901 0 0.0271114296 0.1812135604 -2.408170112 0 -0.5997421936 1.4395846923 -0.8363979489 0 0.4463780826 -1.6540846243 -1.1372442424 0 1.4185085203 0.139426373 -0.4575876379 0 -1.6827649433 -0.9910427963 0.4952677876 0 -1.260017992 -0.641750225 -0.3199332362 0 0.0007329645 0.9122478475 2.0099994043 0 0.8136786748 0.5699503174 1.5868199549 0 -1.2341613238 -0.4806252087 1.1925831997 0 1.9935519345 -1.0342590493 0.2945426796 0 0.6152750499 -2.5172330762 -0.6851941355 0 -0.128255304 -2.5356253286 -0.0660372126 0 -1.0285638863 2.2110049807 -0.3374331768 0 -1.9528921651 1.950807339 -0.2798175375 0 2.052020253 -0.0682795874 0.2811380686 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0063,.0712,-1.4536;-.3279,1.5518,1.3501;.0271,.1812,-2.4082;-.5997,1.4396,-.8364;.4464,-1.6541,-1.1372;1.4185,.1394,-.4576;-1.6828,-.991,.4953;-1.26,-.6418,-.3199;.0007,.9122,2.01;.8137,.5699,1.5868;-1.2342,-.4806,1.1926;1.9936,-1.0343,.2945;.6153,-2.5172,-.6852;-.1283,-2.5356,-.066;-1.0286,2.211,-.3374;-1.9529,1.9508,-.2798;2.052,-.0683,.2811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 295.7673905648 17 17 17 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) -0.0162603123 0.000000 3.188153 0.000000 0.961112 4.016077 0.000000 1.618840 2.206164 2.108770 0.000000 1.808433 4.130835 2.271422 3.279583 0.000000 1.729457 2.883101 2.396352 2.430482 2.150268 0.000000 2.789164 3.005383 3.567606 2.975604 2.763688 3.435665 0.000000 1.843120 2.910217 2.587413 2.243804 2.145835 2.793509 0.982483 0.000000 3.564249 0.975955 4.478318 2.956456 4.085316 2.948953 2.958225 3.071317 0.000000 3.185081 1.524205 4.090202 2.937007 3.535784 2.175034 3.140130 3.066618 0.978330 0.000000 2.974149 2.230874 3.872243 2.864692 3.103114 3.184994 0.973663 1.521294 2.033034 2.335119 0.000000 2.868319 3.631915 3.556532 3.758205 2.197258 1.507950 3.682046 3.334271 3.271545 2.373935 3.395750 0.000000 2.767922 4.646366 3.255180 4.141924 0.988889 2.784749 3.000622 2.677233 4.404892 3.838244 3.330801 2.249165 0.000000 2.956195 4.330368 3.590395 4.076524 1.501600 3.114754 2.262145 2.220836 4.026710 3.641947 2.651448 2.624154 0.967745 0.000000 2.625918 1.942477 3.085848 1.013875 4.213558 3.208432 3.372607 2.862183 2.873441 3.128845 3.102917 4.479321 5.017906 4.838875 0.000000 2.957878 2.335898 3.403199 1.549886 4.414400 3.831324 3.054212 2.683848 3.184104 3.611788 2.931962 4.981459 5.169449 4.847998 0.961980 0.000000 2.685841 3.071020 3.375630 3.248751 2.665459 0.995085 3.853046 3.414638 2.856252 1.909354 3.435076 0.967840 2.999235 3.310880 3.881722 4.520034 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.286,-.6898,-1.2817;-1.8992,.7406,.5467;.4506,-1.1264,-2.122;-1.3207,-.6042,-1.1038;1.8976,-.5231,-.4784;.4958,1.0092,-1.0358;.0682,-1.3578,1.4175;.136,-1.3368,.4376;-1.3835,1.2127,1.2277;-.6593,1.6127,.7056;-.3997,-.5254,1.6076;1.5537,1.6226,-.1535;2.6063,-.336,.1854;2.1759,-.6553,.9912;-2.2998,-.5537,-.8453;-2.435,-1.3562,-.3324;.7234,1.8673,-.5863; 2.0378005 1.3712296 1.2850660 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= 198 RedAO= T EigKep= 4.14D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300783297349 -458.300783297 1 4.568453268027e+02 -1.686275894290e+03 4.753786539379e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 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. PT444.700S Tue Jul 18 13:26:46 2023 -18.96802 -18.96160 -18.96039 -18.96013 -18.95593 -18.91693 -0.86286 -0.85383 -0.84798 -0.84497 -0.83757 -0.76669 -0.37565 -0.36756 -0.36434 -0.36063 -0.35790 -0.28357 -0.25554 -0.25143 -0.24170 -0.23360 -0.21956 -0.16877 -0.16366 -0.15840 -0.15487 -0.15219 -0.12473 -0.12265 0.14686 0.18289 0.19587 0.21238 0.22551 0.24367 0.25120 0.25721 0.25877 0.28625 0.29406 0.29772 0.31346 0.31965 0.32266 0.33874 0.34537 0.34979 0.35549 0.36322 0.36882 0.37931 0.38987 0.39198 0.40074 0.40197 0.42095 0.42920 0.45189 0.46571 0.52588 0.54021 0.56325 0.57499 0.60714 0.65614 0.66996 0.67366 0.68060 0.68404 0.70588 0.73287 0.74664 0.75650 0.78504 0.79937 1.07614 1.09426 1.10886 1.12348 1.13006 1.14848 1.15555 1.16146 1.17093 1.18000 1.19017 1.19140 1.20825 1.22987 1.24646 1.25823 1.26865 1.32968 1.36718 1.40454 1.40876 1.42802 1.43296 1.46229 1.47081 1.50802 1.53041 1.53990 1.54583 1.57988 1.59117 1.61644 1.61838 1.67688 1.70080 1.70972 1.72299 1.75366 1.77331 1.79783 1.84445 1.88313 1.89430 1.92480 1.95571 1.97225 2.07199 2.18408 2.20562 2.22291 2.25921 2.33879 2.39265 2.42425 2.46783 2.57565 2.59518 2.64718 2.68564 2.73002 2.73990 2.80102 2.81920 2.84965 2.86659 2.88852 2.93119 2.95278 3.07065 3.21876 3.25581 3.26498 3.27078 3.27379 3.28319 3.28649 3.30139 3.31232 3.31374 3.32567 3.37526 3.39226 3.46831 3.47825 3.50451 3.52416 3.55477 3.82237 3.85090 3.85899 3.87458 3.93064 4.04092 4.06042 4.06844 4.08174 4.08320 4.11896 5.14409 5.15621 5.16866 5.18906 5.20970 5.24652 5.33435 5.49332 5.52455 5.53946 5.55061 5.59080 5.75307 5.76741 5.79837 5.82737 5.83994 5.87581 50.03597 50.04266 50.04906 50.05903 50.07585 50.16967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.145356 0.350705 0.244558 0.429433 0.376250 0.381475 -0.686210 0.342816 -0.716864 0.364856 0.331259 0.290234 -0.672681 0.282044 -0.710714 0.233415 -0.695223 -1.00000 -0.3346 -1.4462 -0.7301 1.6543 -63.8535 -54.6262 -51.7189 4.4439 -0.2659 3.4629 -7.1206 2.1066 5.0140 4.4439 -0.2659 3.4629 -20.6766 -14.5451 -12.2755 -2.8283 -3.1444 9.1910 14.7106 -1.7274 -6.9629 10.5387 -858.2486 -428.3584 -321.4462 37.3657 -29.4692 10.5017 29.4007 1.5760 14.5505 -170.6565 -182.8876 -140.4789 -16.1096 15.1331 1.3719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF22 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3007833 RMSD=2.279e-09 Dipole=-0.416922,0.1162277,-0.4860669 Quadrupole=1.3921902,-5.2692941,3.8771039,-0.6876359,1.092486,-3.9670381 PG=C01 [X(H11O6)] 0 0.0063010127 0.0712216924 -1.4535995929 0 -0.3278858638 1.5517774982 1.3500751901 0 0.0271114296 0.1812135604 -2.408170112 0 -0.5997421936 1.4395846923 -0.8363979489 0 0.4463780826 -1.6540846243 -1.1372442424 0 1.4185085203 0.139426373 -0.4575876379 0 -1.6827649433 -0.9910427963 0.4952677876 0 -1.260017992 -0.641750225 -0.3199332362 0 0.0007329645 0.9122478475 2.0099994043 0 0.8136786748 0.5699503174 1.5868199549 0 -1.2341613238 -0.4806252087 1.1925831997 0 1.9935519345 -1.0342590493 0.2945426796 0 0.6152750499 -2.5172330762 -0.6851941355 0 -0.128255304 -2.5356253286 -0.0660372126 0 -1.0285638863 2.2110049807 -0.3374331768 0 -1.9528921651 1.950807339 -0.2798175375 0 2.052020253 -0.0682795874 0.2811380686 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.0063,.0712,-1.4536;-.3279,1.5518,1.3501;.0271,.1812,-2.4082;-.5997,1.4396,-.8364;.4464,-1.6541,-1.1372;1.4185,.1394,-.4576;-1.6828,-.991,.4953;-1.26,-.6418,-.3199;.0007,.9122,2.01;.8137,.5699,1.5868;-1.2342,-.4806,1.1926;1.9936,-1.0343,.2945;.6153,-2.5172,-.6852;-.1283,-2.5356,-.066;-1.0286,2.211,-.3374;-1.9529,1.9508,-.2798;2.052,-.0683,.2811; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF22 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 295.7673905648 17 17 17 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) -0.0162603123 0.000000 3.188153 0.000000 0.961112 4.016077 0.000000 1.618840 2.206164 2.108770 0.000000 1.808433 4.130835 2.271422 3.279583 0.000000 1.729457 2.883101 2.396352 2.430482 2.150268 0.000000 2.789164 3.005383 3.567606 2.975604 2.763688 3.435665 0.000000 1.843120 2.910217 2.587413 2.243804 2.145835 2.793509 0.982483 0.000000 3.564249 0.975955 4.478318 2.956456 4.085316 2.948953 2.958225 3.071317 0.000000 3.185081 1.524205 4.090202 2.937007 3.535784 2.175034 3.140130 3.066618 0.978330 0.000000 2.974149 2.230874 3.872243 2.864692 3.103114 3.184994 0.973663 1.521294 2.033034 2.335119 0.000000 2.868319 3.631915 3.556532 3.758205 2.197258 1.507950 3.682046 3.334271 3.271545 2.373935 3.395750 0.000000 2.767922 4.646366 3.255180 4.141924 0.988889 2.784749 3.000622 2.677233 4.404892 3.838244 3.330801 2.249165 0.000000 2.956195 4.330368 3.590395 4.076524 1.501600 3.114754 2.262145 2.220836 4.026710 3.641947 2.651448 2.624154 0.967745 0.000000 2.625918 1.942477 3.085848 1.013875 4.213558 3.208432 3.372607 2.862183 2.873441 3.128845 3.102917 4.479321 5.017906 4.838875 0.000000 2.957878 2.335898 3.403199 1.549886 4.414400 3.831324 3.054212 2.683848 3.184104 3.611788 2.931962 4.981459 5.169449 4.847998 0.961980 0.000000 2.685841 3.071020 3.375630 3.248751 2.665459 0.995085 3.853046 3.414638 2.856252 1.909354 3.435076 0.967840 2.999235 3.310880 3.881722 4.520034 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.286,-.6898,-1.2817;-1.8992,.7406,.5467;.4506,-1.1264,-2.122;-1.3207,-.6042,-1.1038;1.8976,-.5231,-.4784;.4958,1.0092,-1.0358;.0682,-1.3578,1.4175;.136,-1.3368,.4376;-1.3835,1.2127,1.2277;-.6593,1.6127,.7056;-.3997,-.5254,1.6076;1.5537,1.6226,-.1535;2.6063,-.336,.1854;2.1759,-.6553,.9912;-2.2998,-.5537,-.8453;-2.435,-1.3562,-.3324;.7234,1.8673,-.5863; 2.0378005 1.3712296 1.2850660 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= 333 RedAO= T EigKep= 2.68D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304605943928 -458.319473924373 -0.014867980445 -458.319604615049 -0.000130690676 -458.319760185339 -0.000155570290 -458.319789205304 -0.000029019964 -458.319790068238 -0.000000862935 -458.319790302564 -0.000000234326 -458.319790308373 -0.000000005809 -458.319790308420 -0.000000000047 -458.319790308501 -0.000000000081 -458.319790309 10 4.567757763814e+02 -1.686420765844e+03 4.755740689015e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 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. PT832.900S Tue Jul 18 13:28:31 2023 -18.96553 -18.95942 -18.95832 -18.95826 -18.95301 -18.91329 -0.85868 -0.84964 -0.84395 -0.84073 -0.83333 -0.76245 -0.37138 -0.36386 -0.36026 -0.35643 -0.35396 -0.28028 -0.25412 -0.25015 -0.24066 -0.23219 -0.21731 -0.16690 -0.16179 -0.15680 -0.15295 -0.15026 -0.12126 -0.11909 0.14765 0.18273 0.19514 0.21105 0.22450 0.24305 0.25031 0.25611 0.25853 0.28468 0.29266 0.29681 0.31062 0.31680 0.32081 0.33585 0.34456 0.35064 0.35299 0.36115 0.36766 0.37876 0.38812 0.38968 0.39693 0.40219 0.42120 0.42362 0.44285 0.45854 0.51120 0.52743 0.54306 0.56422 0.59174 0.62201 0.63792 0.64682 0.65364 0.66043 0.66512 0.67341 0.69295 0.70969 0.71974 0.73104 0.74043 0.75845 0.77316 0.78304 0.80390 0.83450 0.87216 0.87979 0.90866 0.92668 0.95036 0.95955 0.97245 0.98182 1.00557 1.01043 1.02096 1.04116 1.04364 1.05165 1.05414 1.06971 1.08509 1.09073 1.10478 1.11293 1.12111 1.12326 1.14293 1.15407 1.15751 1.16958 1.17087 1.18868 1.19550 1.20468 1.22243 1.23722 1.25145 1.26080 1.26712 1.28796 1.29833 1.30816 1.33337 1.34504 1.36400 1.39184 1.41366 1.44445 1.45161 1.46488 1.48207 1.49794 1.50926 1.52065 1.54815 1.57257 1.58991 1.60914 1.62381 1.63394 1.64414 1.67274 1.71077 1.71967 1.73239 1.74186 1.78296 1.79333 1.81585 1.83052 1.91621 1.93447 2.02094 2.03253 2.08306 2.11195 2.12001 2.16624 2.18368 2.21899 2.26690 2.31970 2.38734 2.49538 2.64510 2.80732 2.83270 2.84106 2.87910 2.89059 2.91874 2.96199 2.98673 3.00264 3.04711 3.12851 3.23437 3.24259 3.26709 3.29365 3.34172 3.35837 3.37210 3.41649 3.42442 3.44246 3.47494 3.49918 3.54922 3.55037 3.56296 3.58364 3.60376 3.61261 3.62822 3.63201 3.67084 3.68237 3.69821 3.70645 3.71543 3.73931 3.75248 3.75635 3.78398 3.90738 3.98249 4.04361 4.06577 4.11172 4.12813 4.15974 4.20244 4.23722 4.27001 4.27542 4.29579 4.29877 4.32022 4.32934 4.35240 4.38869 4.44790 4.46735 4.49162 4.54433 4.57378 4.61051 4.79735 4.81414 4.85542 4.89885 4.91385 4.95649 4.97217 5.03745 5.07488 5.09689 5.13544 5.15994 5.16592 5.17028 5.17382 5.18482 5.25701 5.29932 5.31182 5.32402 5.33280 5.34601 5.35754 5.37389 5.39167 5.40592 5.42323 5.42776 5.43862 5.44907 5.47728 5.48850 5.51770 5.52456 5.56486 5.58077 5.58863 5.59347 5.61090 5.61807 5.63011 5.64104 5.67183 5.72001 5.72899 5.74518 5.75813 5.76245 5.76916 5.77800 5.78838 5.80047 5.82715 5.86166 5.86930 5.90259 5.96123 5.96810 6.06016 6.11433 7.02453 7.09137 7.11704 7.13700 7.14735 7.17899 7.18466 7.19945 7.21110 7.22892 7.30891 14.48831 14.50121 14.51657 14.51941 14.52424 14.53196 14.53697 14.53942 14.54610 14.55359 14.57885 14.58853 14.58945 14.59705 14.60793 14.62872 14.68782 14.71862 14.79069 14.80026 14.81658 14.82207 14.83349 14.86036 15.15539 15.20794 15.24662 15.25282 15.25832 15.26511 50.16080 50.17275 50.18425 50.19206 50.20592 50.30080 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.099055 0.336303 0.191106 0.511650 0.441276 0.418426 -0.747032 0.382233 -0.717760 0.366784 0.335724 0.272983 -0.731123 0.281687 -0.721822 0.200384 -0.721762 -1.00000 -0.3416 -1.2717 -0.6098 1.4511 -62.8436 -54.1228 -51.1280 4.1904 -0.2183 3.1844 -6.8121 1.9087 4.9034 4.1904 -0.2183 3.1844 -19.4717 -13.5478 -10.9238 -2.5972 -2.5035 8.7553 13.6531 -1.4464 -6.2492 10.2705 -841.5145 -423.6407 -318.7841 35.8853 -27.4977 10.4265 26.9069 1.3134 13.8205 -171.3114 -180.8728 -138.4660 -15.5754 14.2104 0.2010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF22 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3197903 RMSD=3.338e-09 Dipole=-0.3785434,0.1134676,-0.412021 Quadrupole=1.3130993,-4.9778807,3.6647814,-0.5829973,0.9515524,-3.8212856 PG=C01 [X(H11O6)] 0 0.0063010127 0.0712216924 -1.4535995929 0 -0.3278858638 1.5517774982 1.3500751901 0 0.0271114296 0.1812135604 -2.408170112 0 -0.5997421936 1.4395846923 -0.8363979489 0 0.4463780826 -1.6540846243 -1.1372442424 0 1.4185085203 0.139426373 -0.4575876379 0 -1.6827649433 -0.9910427963 0.4952677876 0 -1.260017992 -0.641750225 -0.3199332362 0 0.0007329645 0.9122478475 2.0099994043 0 0.8136786748 0.5699503174 1.5868199549 0 -1.2341613238 -0.4806252087 1.1925831997 0 1.9935519345 -1.0342590493 0.2945426796 0 0.6152750499 -2.5172330762 -0.6851941355 0 -0.128255304 -2.5356253286 -0.0660372126 0 -1.0285638863 2.2110049807 -0.3374331768 0 -1.9528921651 1.950807339 -0.2798175375 0 2.052020253 -0.0682795874 0.2811380686