Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF88 gas 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 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:-.1288,.6191,-.5473;-.8136,.0846,.029;.7857,.7254,-.0665;4.3018,-1.4282,1.212;-3.9537,-2.9116,-.0147;-1.1287,3.1611,-2.1715;2.033,.8479,.6627;2.4842,1.6951,.662;-1.7961,-.6141,.8103;-1.5707,-.8176,1.7214;2.7176,.1458,.5607;-2.236,-1.4142,.436;-3.0007,-2.8121,-.0729;-2.7125,-3.3664,-.8012;3.8589,-1.0781,.4358;4.4609,-1.2007,-.3008;-1.0017,2.9608,-1.2409;-1.7032,3.411,-.7634;-.4995,1.5106,-.8142; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187979/Gau-3530.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187979/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF88 gas 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 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0425 1.0386 1.0018 1.4366 1.45 0.9598 0.9599 0.9604 0.9598 0.9859 0.9604 0.9867 1.6782 1.6727 0.9596 0.9592 0.9606 1.5928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 112.0241 111.1306 110.9894 118.593 119.0164 107.586 117.2927 119.5366 107.0166 121.4727 106.5154 125.1958 121.3077 106.547 125.2564 106.6969 119.4158 121.5865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 4 10 5 16 8 4 10 5 16 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.1274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2504 178.9276 181.2911 176.9338 179.3135 180.3188 181.897 175.1171 178.5324 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -136.3091 88.4537 -12.111 -147.3482 8.1211 -124.9246 -116.3793 110.5751 -117.0014 21.565 117.703 -103.7306 -134.2826 78.3564 86.0691 -61.2919 -132.2769 16.6602 91.823 -119.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 320 216 270.1813544957 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= 5.32D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 27 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00062 0.00147 0.00166 0.00224 0.00227 0.00251 0.00280 0.00456 0.00530 0.01159 0.01291 0.01384 0.01608 0.01807 0.01873 0.02224 0.02688 0.02862 0.03260 0.03424 0.03864 0.06861 0.07327 0.08522 0.10598 0.12317 0.13301 0.13751 0.14150 0.15025 0.15405 0.15899 0.15985 0.16085 0.16107 0.16202 0.17030 0.37924 0.41120 0.46588 0.50177 0.50191 0.55358 0.55443 0.55465 0.55501 0.55537 0.55603 0.55742 0.57422 -2.97668576e-09 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 1.94909 1.94618 1.88602 2.78715 2.79338 1.82011 1.82015 1.82121 1.81780 1.86105 1.81802 1.86117 3.22625 3.22571 1.81984 1.81992 1.82072 3.05570 1.99255 1.97059 1.97534 2.18071 2.15133 1.88672 2.16685 2.14162 1.88625 2.18722 1.86413 2.22907 2.18974 1.86393 2.22557 1.87056 2.15500 2.21890 3.18380 3.12323 3.14231 3.16391 3.13843 3.17741 3.08685 3.16423 3.15817 3.08079 -1.59300 1.95504 0.70868 -2.02647 0.47608 -2.19092 -1.82190 1.79428 -2.10833 0.70823 1.85658 -1.61004 -1.91678 1.33647 1.57674 -1.45319 -1.96945 1.26302 1.58088 -1.46983 -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 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00001 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00008 -0.00018 -0.00000 -0.00000 -0.00000 -0.00010 0.00002 0.00005 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00016 -0.00002 0.00008 -0.00002 -0.00002 0.00009 -0.00001 -0.00011 0.00001 -0.00007 0.00002 -0.00002 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00006 -0.00012 -0.00004 -0.00057 -0.00062 -0.00047 -0.00052 0.00013 -0.00016 0.00001 -0.00028 0.00037 0.00022 0.00025 0.00011 -0.00051 -0.00009 -0.00052 -0.00010 0.00035 -0.00016 0.00015 -0.00036 -0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00003 0.00006 0.00002 0.00004 -0.00001 -0.00005 0.00006 0.00002 -0.00007 0.00000 -0.00002 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00007 -0.00002 0.00004 -0.00005 0.00022 0.00011 0.00025 0.00014 0.00010 0.00015 0.00012 0.00017 -0.00007 -0.00007 -0.00014 -0.00014 0.00016 0.00037 0.00007 0.00028 -0.00002 -0.00003 0.00001 0.00003 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00007 -0.00023 0.00000 -0.00000 -0.00000 -0.00009 0.00001 0.00004 0.00002 0.00005 -0.00001 -0.00001 -0.00005 0.00021 0.00000 0.00012 -0.00003 -0.00007 0.00015 0.00001 -0.00019 0.00001 -0.00009 0.00005 -0.00005 -0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00009 -0.00012 -0.00006 -0.00050 -0.00063 -0.00043 -0.00056 0.00035 -0.00006 0.00027 -0.00014 0.00046 0.00037 0.00037 0.00027 -0.00058 -0.00016 -0.00066 -0.00024 0.00051 0.00021 0.00022 -0.00008 1.94907 1.94615 1.88603 2.78718 2.79348 1.82010 1.82015 1.82120 1.81780 1.86105 1.81802 1.86119 3.22617 3.22549 1.81984 1.81992 1.82072 3.05561 1.99256 1.97063 1.97537 2.18076 2.15133 1.88671 2.16680 2.14184 1.88625 2.18734 1.86410 2.22900 2.18988 1.86394 2.22538 1.87057 2.15491 2.21895 3.18374 3.12319 3.14232 3.16388 3.13842 3.17740 3.08686 3.16414 3.15805 3.08072 -1.59350 1.95440 0.70825 -2.02703 0.47643 -2.19098 -1.82164 1.79414 -2.10787 0.70860 1.85695 -1.60977 -1.91736 1.33631 1.57608 -1.45343 -1.96894 1.26323 1.58111 -1.46991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001331 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.221527e-09 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 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4782 0.9632 0.9632 0.9637 0.9619 0.9848 0.9621 0.9849 1.7073 1.707 0.963 0.9631 0.9635 1.617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.1648 112.9066 113.1789 124.9454 123.2623 108.1011 124.1515 122.7059 108.0739 125.3182 106.807 127.7166 125.4627 106.7956 127.5157 107.1753 123.4726 127.1334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 1 1 1 7 9 2 3 11 12 19 2 3 11 12 9 7 15 13 17 9 7 15 13 4 10 5 16 8 4 10 5 16 -1 -1 -1 -1 -1 -2 -2 -2 -2 182.4182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.9478 180.0411 181.2789 179.8188 182.0525 176.8633 181.2968 180.9495 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 -91.2722 112.0154 40.6044 -116.1081 27.2776 -125.5304 -104.3875 102.8046 -120.7985 40.5787 106.374 -92.2487 -109.8234 76.5742 90.3404 -83.2619 -112.8411 72.3659 90.578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0112623266 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:-.1288,.6191,-.5473;-.8136,.0846,.029;.7857,.7254,-.0665;4.3018,-1.4282,1.212;-3.9537,-2.9116,-.0147;-1.1287,3.1611,-2.1715;2.033,.8479,.6627;2.4842,1.6951,.662;-1.7961,-.6141,.8103;-1.5707,-.8176,1.7214;2.7176,.1458,.5607;-2.236,-1.4142,.436;-3.0007,-2.8121,-.0729;-2.7125,-3.3664,-.8012;3.8589,-1.0781,.4358;4.4609,-1.2007,-.3008;-1.0017,2.9608,-1.2409;-1.7033,3.411,-.7634;-.4995,1.5106,-.8142; 0.000000 1.042454 0.000000 1.038636 1.725547 0.000000 5.188112 5.463999 4.316830 0.000000 5.232534 4.340448 5.974310 8.476965 0.000000 3.177980 3.795525 3.745507 7.873999 7.036273 0.000000 2.487913 3.014531 1.449981 3.260337 7.101679 4.835260 0.000000 3.073710 3.724216 2.087072 3.655295 7.945210 4.819820 0.959837 0.000000 2.478630 1.436630 3.037875 6.165078 3.257982 4.856779 4.101384 4.865730 0.000000 3.048007 2.061948 3.336231 5.926142 3.616312 5.583905 4.108782 4.886596 0.960410 0.000000 3.090838 3.571477 2.112157 2.326250 7.361018 5.599163 0.985882 1.570053 4.583952 4.545872 0.000000 3.088912 2.106001 3.736434 6.583706 2.322939 5.381253 4.836625 5.656758 0.986740 1.565476 5.194875 0.000000 4.499567 3.631084 5.181778 7.542767 0.959912 6.602030 6.267012 7.137179 2.657484 3.040146 6.469112 1.672724 0.000000 4.756494 4.025479 5.433218 7.550531 1.538133 6.855178 6.513334 7.400370 3.318384 3.763467 6.608784 2.359869 0.959554 0.000000 4.443933 4.832131 3.598488 0.959802 8.037489 7.045920 2.663638 3.103513 5.686312 5.585847 1.678171 6.104142 7.093648 7.067514 0.000000 4.943458 5.438855 4.155900 1.538052 8.591552 7.332709 3.319609 3.635933 6.381882 6.373151 2.365281 6.740702 7.637061 7.509913 0.959167 0.000000 2.593542 3.149635 3.093736 7.307997 6.685960 0.960354 4.158996 4.168251 4.197380 4.834778 5.000275 4.845139 6.219787 6.569070 6.538302 6.931228 0.000000 3.212491 3.533273 3.727358 7.961167 6.752760 1.541156 4.750007 4.744526 4.322781 4.906403 5.653145 5.000431 6.394249 6.852174 7.247576 7.712217 0.960614 0.000000 1.001757 1.686163 1.681564 5.982893 5.668011 2.227558 3.005704 3.334046 2.972295 3.605229 3.755378 3.623915 5.048878 5.355601 5.221113 5.676348 1.592839 2.250069 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:-.0072,.7749,-.347;-.7584,.2605,.1607;.9375,.5452,.0184;3.9095,-2.5787,.2265;-4.5251,-1.8618,-.2228;-.4748,3.8208,-1.1237;2.2258,.1905,.5815;2.8673,.8876,.7357;-1.823,-.4011,.8629;-1.5897,-.8932,1.654;2.7111,-.585,.214;-2.4687,-.9521,.3599;-3.583,-1.9562,-.3805;-3.4897,-2.3343,-1.2575;3.5106,-1.9404,-.369;4.0114,-1.979,-1.1861;-.3345,3.3473,-.3001;-.8707,3.7861,.3653;-.1692,1.7633,-.3268; 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0.000000 1.031416 0.000000 1.029875 1.730358 0.000000 5.229143 5.704520 4.395168 0.000000 5.228157 4.390826 6.031339 9.004419 0.000000 3.235273 3.872179 3.802813 7.601217 6.863310 0.000000 2.507272 3.066245 1.478195 3.339792 7.253371 4.926201 0.000000 3.170014 3.695960 2.177001 3.742735 7.963176 5.233701 0.961936 0.000000 2.505498 1.474894 3.097273 6.653096 3.336055 4.979679 4.230416 4.789872 0.000000 3.159763 2.166560 3.536260 6.850787 3.742662 5.700755 4.434297 4.869040 0.962053 0.000000 3.147799 3.747875 2.179868 2.398004 7.720284 5.491738 0.984823 1.576027 4.904524 5.147065 0.000000 3.140676 2.171426 3.814246 7.072682 2.396346 5.461348 4.970377 5.618460 0.984891 1.575906 5.535766 0.000000 4.554136 3.708355 5.278571 8.069975 0.963183 6.558395 6.428793 7.164366 2.691646 3.127327 6.853741 1.706973 0.000000 5.056793 4.275955 5.694131 7.980582 1.546458 7.218858 6.734982 7.524653 3.373903 3.759755 7.039630 2.419179 0.963018 0.000000 4.567655 5.170342 3.720879 0.963159 8.736991 6.726045 2.691962 3.124822 6.269627 6.546147 1.707256 6.747229 7.832629 7.836062 0.000000 5.089428 5.799575 4.300251 1.546357 9.358989 6.866384 3.370227 3.750056 6.988770 7.340954 2.417593 7.444042 8.478222 8.472254 0.963059 0.000000 2.614181 3.183771 3.159167 7.229485 6.502781 0.963740 4.306630 4.561776 4.277904 4.915457 4.992793 4.876851 6.145610 6.845192 6.387156 6.647716 0.000000 3.298871 3.690250 3.815949 7.985394 6.793408 1.550962 4.899155 5.018085 4.576707 5.104242 5.673034 5.217876 6.520571 7.299490 7.153452 7.449229 0.963482 0.000000 0.998040 1.691522 1.692886 5.951503 5.593370 2.294016 3.063726 3.543172 3.020907 3.688468 3.756939 3.666246 5.050886 5.656355 5.199544 5.613025 1.617007 2.328949 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:-.0012,.6382,-.1348;-.8181,.1923,.3099;.9042,.3535,.265;4.1292,-2.5575,-.4005;-4.7922,-1.3759,-.7032;-.1601,3.6536,-1.2963;2.1893,-.1261,.8158;2.6645,.2853,1.544;-2.031,-.4061,.8981;-2.092,-.7225,1.8046;2.8298,-.6676,.2996;-2.7012,-.8877,.3607;-3.8923,-1.6891,-.5628;-3.8302,-2.5546,-.9806;3.9401,-1.6286,-.5712;4.5502,-1.3423,-1.2592;-.2069,3.2272,-.4334;-.5704,3.872,.1833;-.0984,1.6277,-.2219; 1.3945474 0.6421579 0.4799476 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= 215 215 215 215 215 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= 6.02D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 2.78703279e-02 1.78127411e-01 -4.35394436e-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 -0.000183013 0.000378694 -0.000277889 0.001113576 0.001123254 -0.001293538 -0.001765279 -0.000269340 -0.000960014 0.001658022 -0.001872167 0.003268984 -0.003962903 -0.000623360 0.000612903 -0.000122563 0.001534034 -0.004102900 -0.000607282 -0.001026647 0.000039301 0.001643970 0.002886151 0.000987336 -0.000283982 0.000144150 -0.000606269 -0.000080163 -0.000350492 0.003292673 0.001055616 -0.000468877 0.000139425 -0.000654105 -0.000735810 0.000147752 0.001515592 0.002206049 0.001106509 0.001500412 -0.002746554 -0.002614896 -0.003111158 0.001733329 0.000415556 0.002513931 -0.000925713 -0.003684300 0.001416029 -0.002046813 0.001062109 -0.002380840 0.002387482 0.002076911 0.000734142 -0.001327371 0.000390347 0.004102900 0.001739393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209289181416 -459.209289667442 -0.000000486026 -459.209289670641 -0.000000003199 -459.209289672346 -0.000000001704 -459.209289672497 -0.000000000151 -459.209289672498 -0.000000000001 -459.209289672 6 4.577447043319e+02 -1.607878878890e+03 4.254707315645e+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) PT3677.900S Tue Jul 18 19:12:46 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 -0.682535 0.522545 0.506058 0.306550 0.306851 0.313541 -0.720675 0.305751 -0.708177 0.298335 0.481791 0.477265 -0.606734 0.307941 -0.609389 0.309159 -0.600173 0.312424 0.479471 1.00000 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52026 -0.51403 -0.48519 -0.46991 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00756 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09537 0.10386 0.10851 0.11245 0.12771 0.13855 0.14983 0.15483 0.16067 0.17184 0.17660 0.18965 0.19741 0.20567 0.24505 0.35049 0.36026 0.36286 0.36840 0.37224 0.37976 0.38163 0.38406 0.44227 0.44431 0.46408 0.48918 0.51851 0.75379 0.78089 0.78327 0.78823 0.79351 0.82178 0.83710 0.83964 0.85276 0.86511 0.86565 0.86853 0.88512 0.89380 0.91448 0.92637 0.94697 0.95296 1.09585 1.09965 1.10437 1.12016 1.12028 1.14279 1.15360 1.15403 1.19633 1.21941 1.22518 1.24818 1.26063 1.26601 1.31636 1.32417 1.34793 1.36101 1.38152 1.39809 1.40744 1.45993 1.47603 1.49036 1.53186 1.56006 1.57463 1.59514 1.60153 1.79738 1.80469 1.82933 1.84346 1.84479 1.89365 1.89788 1.90279 1.93511 1.94767 1.96694 2.14707 2.15664 2.21134 2.21891 2.22737 2.23867 2.25970 2.26294 2.33025 2.33611 2.42187 2.42385 2.42522 2.55285 2.58158 2.58890 2.62100 2.62303 2.93160 2.93276 2.93320 2.97701 2.98370 2.99800 2.99989 3.00004 3.01321 3.01449 3.12137 3.13081 3.15434 3.16670 3.17602 3.18685 3.19869 3.53011 3.55045 3.55227 3.56957 3.57975 3.60195 3.70031 3.71693 3.71853 3.72591 3.73747 3.74462 3.75951 4.78012 4.79426 4.79520 4.80749 4.82287 4.86731 5.17346 5.17588 5.21534 5.21988 5.26926 5.46475 5.48098 5.48235 5.53811 5.54251 5.66680 5.74479 49.68520 49.71341 49.71702 49.74261 49.76963 49.78386 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 -0.714834 0.538426 0.542662 0.309447 0.309444 0.318591 -0.743934 0.309793 -0.739767 0.308826 0.488143 0.487886 -0.623039 0.311954 -0.623048 0.311976 -0.624752 0.317914 0.514313 1.00000 -9.16580585e-03 1.95402627e-01 -1.58527522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0233 0.4967 -0.4029 0.6400 19.8180 -1.4191 -28.1840 -1.2571 -0.0923 1.2316 23.0797 1.8426 -24.9223 -1.2571 -0.0923 1.2316 1.8143 55.9921 6.6786 -11.1788 -106.9744 -45.4483 4.1777 4.4501 -26.2335 0.2404 -345.3215 -181.0753 -101.2331 -9.5162 -7.6838 -81.4854 -17.0586 -15.2230 -14.7606 -131.3190 -190.2982 -87.7134 115.8640 19.0946 15.9963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092897 4.018E-9 3.991E-6 16.2958619,0.7261293,-17.0219912,3.6586372,2.9121617,-4.6643775 C01 [X(H13O6)] -0.0353921 0.130702 -0.2122771 0.000003031 -0.000004605 0.000001236 0.000003946 0.000007672 0.000001608 -0.000006173 0.000000694 -0.000005539 0.000001157 0.000000803 -0.000001080 -0.000001916 -0.000005118 -0.000002281 0.000000525 -0.000001792 -0.000000417 0.000003236 0.000002304 0.000004762 -0.000000241 0.000000758 0.000001014 -0.000005830 -0.000007671 -0.000002546 0.000005711 0.000004678 0.000001795 0.000001341 0.000000155 -0.000005496 -0.000004376 -0.000007636 -0.000003390 0.000001876 0.000013001 0.000002839 0.000000380 -0.000002851 0.000000987 0.000002272 -0.000008417 0.000006447 -0.000004121 0.000004893 -0.000001441 -0.000001820 0.000003506 0.000000901 0.000000439 0.000000334 -0.000000517 0.000000564 -0.000000708 0.000001118 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:-.1306,.5283,-.3406;-.8685,.0391,.1885;.7623,.6169,.1649;4.6297,-1.4293,.582;-4.2224,-2.7245,-.4385;-.8455,2.9198,-2.3989;2.0492,.6684,.8903;2.3265,1.3839,1.4703;-1.9706,-.6498,.8858;-2.0633,-.6893,1.8426;2.8542,.1825,.5975;-2.4425,-1.4238,.5009;-3.2975,-2.74,-.1702;-2.9876,-3.6438,-.291;4.252,-.6734,.1197;4.8561,-.4561,-.5982;-.894,2.7698,-1.4481;-1.4674,3.4518,-1.0814;-.4434,1.3882,-.7391; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF88 gas 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:-.1306,.5283,-.3406;-.8685,.0391,.1885;.7623,.6169,.1649;4.6297,-1.4293,.582;-4.2224,-2.7245,-.4385;-.8455,2.9198,-2.3989;2.0492,.6684,.8903;2.3265,1.3839,1.4703;-1.9706,-.6498,.8858;-2.0633,-.6893,1.8426;2.8542,.1825,.5975;-2.4425,-1.4238,.5009;-3.2975,-2.74,-.1702;-2.9876,-3.6438,-.291;4.252,-.6734,.1197;4.8561,-.4561,-.5982;-.894,2.7698,-1.4481;-1.4674,3.4518,-1.0814;-.4434,1.3882,-.7391; Optimization basicity/ CONF88 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/gas/CONF88/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 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0314 1.0299 0.998 1.4749 1.4782 0.9632 0.9632 0.9637 0.9619 0.9848 0.9621 0.9849 1.7073 1.707 0.963 0.9631 0.9635 1.617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.1648 112.9066 113.1789 124.9454 123.2623 108.1011 124.1515 122.7059 108.0739 125.3182 106.807 127.7166 125.4627 106.7956 127.5157 107.1753 123.4726 127.1334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 4 10 5 16 8 4 10 5 16 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.4182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.9478 180.0411 181.2789 179.8188 182.0525 176.8633 181.2968 180.9495 176.516 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 -91.2722 112.0154 40.6044 -116.1081 27.2776 -125.5304 -104.3875 102.8046 -120.7985 40.5787 106.374 -92.2487 -109.8234 76.5742 90.3404 -83.2619 -112.8411 72.3659 90.578 -84.215 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00105 0.00109 0.00116 0.00171 0.00190 0.00549 0.01099 0.01140 0.01369 0.01486 0.01511 0.01705 0.01874 0.01948 0.02018 0.02081 0.02153 0.02300 0.02447 0.02468 0.02753 0.02916 0.03045 0.03164 0.03502 0.04446 0.07324 0.07952 0.09287 0.09341 0.10330 0.10356 0.10360 0.35350 0.36232 0.42743 0.46360 0.46421 0.53387 0.53515 0.53518 0.53829 0.54020 0.54025 0.54110 0.54155 Angle between quadratic step and forces= 73.52 degrees. 1 2 0.00097429 0.00000048 0.00000043 0.00000002 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 1.94909 1.94618 1.88602 2.78715 2.79338 1.82011 1.82015 1.82121 1.81780 1.86105 1.81802 1.86117 3.22625 3.22571 1.81984 1.81992 1.82072 3.05570 1.99255 1.97059 1.97534 2.18071 2.15133 1.88672 2.16685 2.14162 1.88625 2.18722 1.86413 2.22907 2.18974 1.86393 2.22557 1.87056 2.15500 2.21890 3.18380 3.12323 3.14231 3.16391 3.13843 3.17741 3.08685 3.16423 3.15817 3.08079 -1.59300 1.95504 0.70868 -2.02647 0.47608 -2.19092 -1.82190 1.79428 -2.10833 0.70823 1.85658 -1.61004 -1.91678 1.33647 1.57674 -1.45319 -1.96945 1.26302 1.58088 -1.46983 -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 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00000 0.00003 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00027 0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00006 -0.00007 0.00001 -0.00022 0.00041 0.00007 0.00035 -0.00003 -0.00036 0.00051 0.00003 -0.00055 0.00000 -0.00016 0.00014 -0.00012 -0.00006 0.00007 -0.00016 0.00001 -0.00002 0.00000 -0.00020 -0.00008 -0.00011 -0.00094 -0.00095 -0.00104 -0.00104 0.00097 0.00031 0.00105 0.00038 0.00056 0.00052 0.00060 0.00057 -0.00117 -0.00101 -0.00107 -0.00090 0.00114 0.00173 0.00071 0.00130 -0.00000 -0.00004 -0.00000 0.00003 0.00018 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 -0.00027 0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00006 -0.00007 0.00001 -0.00022 0.00041 0.00007 0.00035 -0.00003 -0.00036 0.00051 0.00003 -0.00055 0.00000 -0.00016 0.00014 -0.00012 -0.00006 0.00007 -0.00016 0.00001 -0.00002 0.00000 -0.00020 -0.00008 -0.00011 -0.00094 -0.00095 -0.00104 -0.00104 0.00097 0.00031 0.00105 0.00038 0.00056 0.00052 0.00060 0.00057 -0.00117 -0.00101 -0.00107 -0.00090 0.00114 0.00173 0.00071 0.00130 1.94909 1.94614 1.88602 2.78718 2.79356 1.82010 1.82016 1.82121 1.81780 1.86105 1.81802 1.86120 3.22627 3.22544 1.81985 1.81992 1.82072 3.05575 1.99252 1.97058 1.97531 2.18077 2.15126 1.88673 2.16663 2.14203 1.88632 2.18757 1.86411 2.22871 2.19025 1.86396 2.22502 1.87057 2.15484 2.21904 3.18368 3.12317 3.14238 3.16376 3.13844 3.17739 3.08685 3.16402 3.15808 3.08068 -1.59394 1.95409 0.70764 -2.02751 0.47706 -2.19061 -1.82086 1.79466 -2.10778 0.70875 1.85718 -1.60948 -1.91795 1.33546 1.57567 -1.45410 -1.96831 1.26475 1.58159 -1.46853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.003119 0.000974 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.400223e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4650167472 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) -0.0108634265 0.000000 1.031416 0.000000 1.029875 1.730358 0.000000 5.229143 5.704520 4.395168 0.000000 5.228157 4.390826 6.031339 9.004419 0.000000 3.235273 3.872179 3.802813 7.601217 6.863310 0.000000 2.507272 3.066245 1.478195 3.339792 7.253371 4.926201 0.000000 3.170014 3.695960 2.177001 3.742735 7.963176 5.233701 0.961936 0.000000 2.505498 1.474894 3.097273 6.653096 3.336055 4.979679 4.230416 4.789872 0.000000 3.159763 2.166560 3.536260 6.850787 3.742662 5.700755 4.434297 4.869040 0.962053 0.000000 3.147799 3.747875 2.179868 2.398004 7.720284 5.491738 0.984823 1.576027 4.904524 5.147065 0.000000 3.140676 2.171426 3.814246 7.072682 2.396346 5.461348 4.970377 5.618460 0.984891 1.575906 5.535766 0.000000 4.554136 3.708355 5.278571 8.069975 0.963183 6.558395 6.428793 7.164366 2.691646 3.127327 6.853741 1.706973 0.000000 5.056793 4.275955 5.694131 7.980582 1.546458 7.218858 6.734982 7.524653 3.373903 3.759755 7.039630 2.419179 0.963018 0.000000 4.567655 5.170342 3.720879 0.963159 8.736991 6.726045 2.691962 3.124822 6.269627 6.546147 1.707256 6.747229 7.832629 7.836062 0.000000 5.089428 5.799575 4.300251 1.546357 9.358989 6.866384 3.370227 3.750056 6.988770 7.340954 2.417593 7.444042 8.478222 8.472254 0.963059 0.000000 2.614181 3.183771 3.159167 7.229485 6.502781 0.963740 4.306630 4.561776 4.277904 4.915457 4.992793 4.876851 6.145610 6.845192 6.387156 6.647716 0.000000 3.298871 3.690250 3.815949 7.985394 6.793408 1.550962 4.899155 5.018085 4.576707 5.104242 5.673034 5.217876 6.520571 7.299490 7.153452 7.449229 0.963482 0.000000 0.998040 1.691522 1.692886 5.951503 5.593370 2.294016 3.063726 3.543172 3.020907 3.688468 3.756939 3.666246 5.050886 5.656355 5.199544 5.613025 1.617007 2.328949 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:-.0012,.6382,-.1348;-.8181,.1923,.3099;.9042,.3535,.265;4.1292,-2.5575,-.4005;-4.7922,-1.3759,-.7032;-.1601,3.6536,-1.2963;2.1893,-.1261,.8158;2.6645,.2853,1.544;-2.031,-.4061,.8981;-2.092,-.7225,1.8046;2.8298,-.6676,.2996;-2.7012,-.8877,.3607;-3.8923,-1.6891,-.5628;-3.8302,-2.5546,-.9806;3.9401,-1.6286,-.5712;4.5502,-1.3423,-1.2592;-.2069,3.2272,-.4334;-.5704,3.872,.1833;-.0984,1.6277,-.2219; 1.3945474 0.6421579 0.4799476 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= 6.02D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289672505 -459.209289673 1 4.577447039221e+02 -1.607878880590e+03 4.254707336745e+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 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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 2.15D+01 1.35D+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= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.28D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.01D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 27 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.79D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 315 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.865 -0.503 49.587 0.009 0.244 43.588 55.745 -0.930 55.579 -0.387 0.488 52.631 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT997.300S Tue Jul 18 19:14:52 2023 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52026 -0.51403 -0.48519 -0.46991 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00756 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09537 0.10386 0.10851 0.11245 0.12771 0.13855 0.14983 0.15483 0.16067 0.17184 0.17660 0.18965 0.19741 0.20567 0.24505 0.35049 0.36026 0.36286 0.36840 0.37224 0.37976 0.38163 0.38406 0.44227 0.44431 0.46408 0.48918 0.51851 0.75379 0.78089 0.78327 0.78823 0.79351 0.82178 0.83710 0.83964 0.85276 0.86511 0.86565 0.86853 0.88512 0.89380 0.91448 0.92637 0.94697 0.95296 1.09585 1.09965 1.10437 1.12016 1.12028 1.14279 1.15360 1.15403 1.19633 1.21941 1.22518 1.24818 1.26063 1.26601 1.31636 1.32417 1.34793 1.36101 1.38152 1.39809 1.40744 1.45993 1.47603 1.49036 1.53186 1.56006 1.57463 1.59514 1.60153 1.79738 1.80469 1.82933 1.84346 1.84479 1.89365 1.89788 1.90279 1.93511 1.94767 1.96694 2.14707 2.15664 2.21134 2.21891 2.22737 2.23867 2.25970 2.26294 2.33025 2.33611 2.42187 2.42385 2.42522 2.55285 2.58158 2.58890 2.62100 2.62303 2.93160 2.93276 2.93320 2.97701 2.98370 2.99800 2.99989 3.00004 3.01321 3.01449 3.12137 3.13081 3.15434 3.16670 3.17602 3.18685 3.19869 3.53011 3.55045 3.55227 3.56957 3.57975 3.60195 3.70031 3.71693 3.71853 3.72591 3.73747 3.74462 3.75951 4.78012 4.79426 4.79520 4.80749 4.82287 4.86731 5.17346 5.17588 5.21534 5.21988 5.26926 5.46475 5.48098 5.48235 5.53811 5.54251 5.66680 5.74479 49.68520 49.71341 49.71702 49.74261 49.76963 49.78386 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 -0.714834 0.538426 0.542662 0.309447 0.309444 0.318591 -0.743934 0.309793 -0.739767 0.308826 0.488143 0.487886 -0.623039 0.311954 -0.623048 0.311976 -0.624752 0.317914 0.514313 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880567 0.054003 0.056945 -0.001642 -0.001625 0.011752 1.00000 -9.16584521e-03 1.95402512e-01 -1.58527515e-01 5.28648161e+01 -5.03455193e-01 4.95865461e+01 9.26972741e-03 2.44494450e-01 4.35883289e+01 -1.3934 -0.6370 -0.0011 -0.0011 -0.0007 1.1242 14.6599 18.1428 34.2766 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 14.6592 18.1405 34.2766 48.9861 62.3462 67.3184 73.4834 92.6687 96.8187 107.5592 180.4496 185.4097 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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:-.1306,.5283,-.3406;-.8685,.0391,.1885;.7623,.6169,.1649;4.6297,-1.4293,.582;-4.2224,-2.7245,-.4385;-.8455,2.9198,-2.3989;2.0492,.6684,.8903;2.3265,1.3839,1.4703;-1.9706,-.6498,.8858;-2.0633,-.6893,1.8426;2.8542,.1825,.5975;-2.4425,-1.4238,.5009;-3.2975,-2.74,-.1702;-2.9876,-3.6438,-.291;4.252,-.6734,.1197;4.8561,-.4561,-.5982;-.894,2.7698,-1.4481;-1.4674,3.4518,-1.0814;-.4434,1.3882,-.7391; 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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1306,.5283,-.3406;-.8685,.0391,.1885;.7623,.6169,.1649;4.6297,-1.4293,.582;-4.2224,-2.7245,-.4385;-.8455,2.9198,-2.3989;2.0492,.6684,.8903;2.3265,1.3839,1.4703;-1.9706,-.6498,.8858;-2.0633,-.6893,1.8426;2.8542,.1825,.5975;-2.4425,-1.4238,.5009;-3.2975,-2.74,-.1702;-2.9876,-3.6438,-.291;4.252,-.6734,.1197;4.8561,-.4561,-.5982;-.894,2.7698,-1.4481;-1.4674,3.4518,-1.0814;-.4434,1.3882,-.7391; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF88 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 30 265.4650167472 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) -0.0108634265 0.000000 1.031416 0.000000 1.029875 1.730358 0.000000 5.229143 5.704520 4.395168 0.000000 5.228157 4.390826 6.031339 9.004419 0.000000 3.235273 3.872179 3.802813 7.601217 6.863310 0.000000 2.507272 3.066245 1.478195 3.339792 7.253371 4.926201 0.000000 3.170014 3.695960 2.177001 3.742735 7.963176 5.233701 0.961936 0.000000 2.505498 1.474894 3.097273 6.653096 3.336055 4.979679 4.230416 4.789872 0.000000 3.159763 2.166560 3.536260 6.850787 3.742662 5.700755 4.434297 4.869040 0.962053 0.000000 3.147799 3.747875 2.179868 2.398004 7.720284 5.491738 0.984823 1.576027 4.904524 5.147065 0.000000 3.140676 2.171426 3.814246 7.072682 2.396346 5.461348 4.970377 5.618460 0.984891 1.575906 5.535766 0.000000 4.554136 3.708355 5.278571 8.069975 0.963183 6.558395 6.428793 7.164366 2.691646 3.127327 6.853741 1.706973 0.000000 5.056793 4.275955 5.694131 7.980582 1.546458 7.218858 6.734982 7.524653 3.373903 3.759755 7.039630 2.419179 0.963018 0.000000 4.567655 5.170342 3.720879 0.963159 8.736991 6.726045 2.691962 3.124822 6.269627 6.546147 1.707256 6.747229 7.832629 7.836062 0.000000 5.089428 5.799575 4.300251 1.546357 9.358989 6.866384 3.370227 3.750056 6.988770 7.340954 2.417593 7.444042 8.478222 8.472254 0.963059 0.000000 2.614181 3.183771 3.159167 7.229485 6.502781 0.963740 4.306630 4.561776 4.277904 4.915457 4.992793 4.876851 6.145610 6.845192 6.387156 6.647716 0.000000 3.298871 3.690250 3.815949 7.985394 6.793408 1.550962 4.899155 5.018085 4.576707 5.104242 5.673034 5.217876 6.520571 7.299490 7.153452 7.449229 0.963482 0.000000 0.998040 1.691522 1.692886 5.951503 5.593370 2.294016 3.063726 3.543172 3.020907 3.688468 3.756939 3.666246 5.050886 5.656355 5.199544 5.613025 1.617007 2.328949 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:-.0012,.6382,-.1348;-.8181,.1923,.3099;.9042,.3535,.265;4.1292,-2.5575,-.4005;-4.7922,-1.3759,-.7032;-.1601,3.6536,-1.2963;2.1893,-.1261,.8158;2.6645,.2853,1.544;-2.031,-.4061,.8981;-2.092,-.7225,1.8046;2.8298,-.6676,.2996;-2.7012,-.8877,.3607;-3.8923,-1.6891,-.5628;-3.8302,-2.5546,-.9806;3.9401,-1.6286,-.5712;4.5502,-1.3423,-1.2592;-.2069,3.2272,-.4334;-.5704,3.872,.1833;-.0984,1.6277,-.2219; 1.3945474 0.6421579 0.4799476 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= 6.02D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289672506 -459.209289673 1 4.577447044979e+02 -1.607878880618e+03 4.254707331269e+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. PT21.800S Tue Jul 18 19:14:55 2023 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52026 -0.51403 -0.48519 -0.46991 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00756 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09537 0.10386 0.10851 0.11245 0.12771 0.13855 0.14983 0.15483 0.16067 0.17184 0.17660 0.18965 0.19741 0.20567 0.24505 0.35049 0.36026 0.36286 0.36840 0.37224 0.37976 0.38163 0.38406 0.44227 0.44431 0.46408 0.48918 0.51851 0.75379 0.78089 0.78327 0.78823 0.79351 0.82178 0.83710 0.83964 0.85276 0.86511 0.86565 0.86853 0.88512 0.89380 0.91448 0.92637 0.94697 0.95296 1.09585 1.09965 1.10437 1.12016 1.12028 1.14279 1.15360 1.15403 1.19633 1.21941 1.22518 1.24818 1.26063 1.26601 1.31636 1.32417 1.34793 1.36101 1.38152 1.39809 1.40744 1.45993 1.47603 1.49036 1.53186 1.56006 1.57463 1.59514 1.60153 1.79738 1.80469 1.82933 1.84346 1.84479 1.89365 1.89788 1.90279 1.93511 1.94767 1.96694 2.14707 2.15664 2.21134 2.21891 2.22737 2.23867 2.25970 2.26294 2.33025 2.33611 2.42187 2.42385 2.42522 2.55285 2.58158 2.58890 2.62100 2.62303 2.93160 2.93276 2.93320 2.97701 2.98370 2.99800 2.99989 3.00004 3.01321 3.01449 3.12137 3.13081 3.15434 3.16670 3.17602 3.18685 3.19869 3.53011 3.55045 3.55227 3.56957 3.57975 3.60195 3.70031 3.71693 3.71853 3.72591 3.73747 3.74462 3.75951 4.78012 4.79426 4.79520 4.80749 4.82287 4.86731 5.17346 5.17588 5.21534 5.21988 5.26926 5.46475 5.48098 5.48235 5.53811 5.54251 5.66680 5.74479 49.68520 49.71341 49.71702 49.74261 49.76963 49.78386 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 -0.714834 0.538426 0.542662 0.309447 0.309444 0.318591 -0.743933 0.309793 -0.739767 0.308826 0.488143 0.487886 -0.623039 0.311954 -0.623048 0.311976 -0.624752 0.317914 0.514313 1.00000 -0.0233 0.4967 -0.4029 0.6400 19.8180 -1.4191 -28.1840 -1.2571 -0.0923 1.2316 23.0797 1.8426 -24.9223 -1.2571 -0.0923 1.2316 1.8143 55.9921 6.6786 -11.1788 -106.9744 -45.4483 4.1777 4.4501 -26.2335 0.2404 -345.3214 -181.0753 -101.2331 -9.5162 -7.6838 -81.4854 -17.0586 -15.2230 -14.7606 -131.3190 -190.2982 -87.7134 115.8640 19.0946 15.9963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF88 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=8.456e-10 Dipole=-0.0353921,0.130702,-0.212277 Quadrupole=16.2958618,0.7261296,-17.0219914,3.6586371,2.9121616,-4.6643778 PG=C01 [X(H13O6)] 0 -0.1306040728 0.5282979832 -0.3405810139 0 -0.8685277964 0.0390637873 0.1885096528 0 0.7623308234 0.6168855027 0.1648524745 0 4.629711521 -1.4292936219 0.5820088295 0 -4.2224322891 -2.7245442526 -0.438503624 0 -0.8455262989 2.9197740236 -2.398911034 0 2.0492236052 0.6683784488 0.8903292238 0 2.326528161 1.3839465941 1.4703172443 0 -1.9705747555 -0.6498083556 0.8858338586 0 -2.0633135172 -0.6892757132 1.8425933313 0 2.854207385 0.1824662167 0.5974708314 0 -2.4425035973 -1.4238429235 0.5009130217 0 -3.2974980658 -2.7400222729 -0.1702158535 0 -2.9876079019 -3.6437793911 -0.2910285676 0 4.252023085 -0.6734429972 0.1197131053 0 4.8560710899 -0.4560755228 -0.5981729514 0 -0.8939867193 2.7698386635 -1.4481396772 0 -1.4673967462 3.4517668087 -1.0814341972 0 -0.4434424965 1.38820295 -0.7390526587 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 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:-.1306,.5283,-.3406;-.8685,.0391,.1885;.7623,.6169,.1649;4.6297,-1.4293,.582;-4.2224,-2.7245,-.4385;-.8455,2.9198,-2.3989;2.0492,.6684,.8903;2.3265,1.3839,1.4703;-1.9706,-.6498,.8858;-2.0633,-.6893,1.8426;2.8542,.1825,.5975;-2.4425,-1.4238,.5009;-3.2975,-2.74,-.1702;-2.9876,-3.6438,-.291;4.252,-.6734,.1197;4.8561,-.4561,-.5982;-.894,2.7698,-1.4481;-1.4674,3.4518,-1.0814;-.4434,1.3882,-.7391; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF88 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 30 265.4650167472 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) -0.0108634265 0.000000 1.031416 0.000000 1.029875 1.730358 0.000000 5.229143 5.704520 4.395168 0.000000 5.228157 4.390826 6.031339 9.004419 0.000000 3.235273 3.872179 3.802813 7.601217 6.863310 0.000000 2.507272 3.066245 1.478195 3.339792 7.253371 4.926201 0.000000 3.170014 3.695960 2.177001 3.742735 7.963176 5.233701 0.961936 0.000000 2.505498 1.474894 3.097273 6.653096 3.336055 4.979679 4.230416 4.789872 0.000000 3.159763 2.166560 3.536260 6.850787 3.742662 5.700755 4.434297 4.869040 0.962053 0.000000 3.147799 3.747875 2.179868 2.398004 7.720284 5.491738 0.984823 1.576027 4.904524 5.147065 0.000000 3.140676 2.171426 3.814246 7.072682 2.396346 5.461348 4.970377 5.618460 0.984891 1.575906 5.535766 0.000000 4.554136 3.708355 5.278571 8.069975 0.963183 6.558395 6.428793 7.164366 2.691646 3.127327 6.853741 1.706973 0.000000 5.056793 4.275955 5.694131 7.980582 1.546458 7.218858 6.734982 7.524653 3.373903 3.759755 7.039630 2.419179 0.963018 0.000000 4.567655 5.170342 3.720879 0.963159 8.736991 6.726045 2.691962 3.124822 6.269627 6.546147 1.707256 6.747229 7.832629 7.836062 0.000000 5.089428 5.799575 4.300251 1.546357 9.358989 6.866384 3.370227 3.750056 6.988770 7.340954 2.417593 7.444042 8.478222 8.472254 0.963059 0.000000 2.614181 3.183771 3.159167 7.229485 6.502781 0.963740 4.306630 4.561776 4.277904 4.915457 4.992793 4.876851 6.145610 6.845192 6.387156 6.647716 0.000000 3.298871 3.690250 3.815949 7.985394 6.793408 1.550962 4.899155 5.018085 4.576707 5.104242 5.673034 5.217876 6.520571 7.299490 7.153452 7.449229 0.963482 0.000000 0.998040 1.691522 1.692886 5.951503 5.593370 2.294016 3.063726 3.543172 3.020907 3.688468 3.756939 3.666246 5.050886 5.656355 5.199544 5.613025 1.617007 2.328949 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:-.0012,.6382,-.1348;-.8181,.1923,.3099;.9042,.3535,.265;4.1292,-2.5575,-.4005;-4.7922,-1.3759,-.7032;-.1601,3.6536,-1.2963;2.1893,-.1261,.8158;2.6645,.2853,1.544;-2.031,-.4061,.8981;-2.092,-.7225,1.8046;2.8298,-.6676,.2996;-2.7012,-.8877,.3607;-3.8923,-1.6891,-.5628;-3.8302,-2.5546,-.9806;3.9401,-1.6286,-.5712;4.5502,-1.3423,-1.2592;-.2069,3.2272,-.4334;-.5704,3.872,.1833;-.0984,1.6277,-.2219; 1.3945474 0.6421579 0.4799476 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= 6.02D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209289672506 -459.209289673 1 4.577447044979e+02 -1.607878880618e+03 4.254707331269e+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. PT158.400S Tue Jul 18 19:15:17 2023 -19.31392 -19.29330 -19.27234 -19.27224 -19.27125 -19.27125 -1.21924 -1.18070 -1.16735 -1.16511 -1.15444 -1.15172 -0.73238 -0.73049 -0.70301 -0.68873 -0.68831 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52026 -0.51403 -0.48519 -0.46991 -0.46940 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07711 -0.06458 -0.03170 -0.02244 -0.01806 -0.01598 -0.01326 -0.00756 -0.00204 0.02362 0.02581 0.02978 0.03741 0.04286 0.05505 0.05796 0.06409 0.07947 0.09118 0.09537 0.10386 0.10851 0.11245 0.12771 0.13855 0.14983 0.15483 0.16067 0.17184 0.17660 0.18965 0.19741 0.20567 0.24505 0.35049 0.36026 0.36286 0.36840 0.37224 0.37976 0.38163 0.38406 0.44227 0.44431 0.46408 0.48918 0.51851 0.75379 0.78089 0.78327 0.78823 0.79351 0.82178 0.83710 0.83964 0.85276 0.86511 0.86565 0.86853 0.88512 0.89380 0.91448 0.92637 0.94697 0.95296 1.09585 1.09965 1.10437 1.12016 1.12028 1.14279 1.15360 1.15403 1.19633 1.21941 1.22518 1.24818 1.26063 1.26601 1.31636 1.32417 1.34793 1.36101 1.38152 1.39809 1.40744 1.45993 1.47603 1.49036 1.53186 1.56006 1.57463 1.59514 1.60153 1.79738 1.80469 1.82933 1.84346 1.84479 1.89365 1.89788 1.90279 1.93511 1.94767 1.96694 2.14707 2.15664 2.21134 2.21891 2.22737 2.23867 2.25970 2.26294 2.33025 2.33611 2.42187 2.42385 2.42522 2.55285 2.58158 2.58890 2.62100 2.62303 2.93160 2.93276 2.93320 2.97701 2.98370 2.99800 2.99989 3.00004 3.01321 3.01449 3.12137 3.13081 3.15434 3.16670 3.17602 3.18685 3.19869 3.53011 3.55045 3.55227 3.56957 3.57975 3.60195 3.70031 3.71693 3.71853 3.72591 3.73747 3.74462 3.75951 4.78012 4.79426 4.79520 4.80749 4.82287 4.86731 5.17346 5.17588 5.21534 5.21988 5.26926 5.46475 5.48098 5.48235 5.53811 5.54251 5.66680 5.74479 49.68520 49.71341 49.71702 49.74261 49.76963 49.78386 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 -0.714834 0.538426 0.542662 0.309447 0.309444 0.318591 -0.743933 0.309793 -0.739767 0.308826 0.488143 0.487886 -0.623039 0.311954 -0.623048 0.311976 -0.624752 0.317914 0.514313 1.00000 -0.0233 0.4967 -0.4029 0.6400 19.8180 -1.4191 -28.1840 -1.2571 -0.0923 1.2316 23.0797 1.8426 -24.9223 -1.2571 -0.0923 1.2316 1.8143 55.9921 6.6786 -11.1788 -106.9744 -45.4483 4.1777 4.4501 -26.2335 0.2404 -345.3214 -181.0753 -101.2331 -9.5162 -7.6838 -81.4854 -17.0586 -15.2230 -14.7606 -131.3190 -190.2982 -87.7134 115.8640 19.0946 15.9963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF88 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092897 RMSD=8.456e-10 Dipole=-0.0353921,0.130702,-0.212277 Quadrupole=16.2958618,0.7261296,-17.0219914,3.6586371,2.9121616,-4.6643778 PG=C01 [X(H13O6)] 0 -0.1306040728 0.5282979832 -0.3405810139 0 -0.8685277964 0.0390637873 0.1885096528 0 0.7623308234 0.6168855027 0.1648524745 0 4.629711521 -1.4292936219 0.5820088295 0 -4.2224322891 -2.7245442526 -0.438503624 0 -0.8455262989 2.9197740236 -2.398911034 0 2.0492236052 0.6683784488 0.8903292238 0 2.326528161 1.3839465941 1.4703172443 0 -1.9705747555 -0.6498083556 0.8858338586 0 -2.0633135172 -0.6892757132 1.8425933313 0 2.854207385 0.1824662167 0.5974708314 0 -2.4425035973 -1.4238429235 0.5009130217 0 -3.2974980658 -2.7400222729 -0.1702158535 0 -2.9876079019 -3.6437793911 -0.2910285676 0 4.252023085 -0.6734429972 0.1197131053 0 4.8560710899 -0.4560755228 -0.5981729514 0 -0.8939867193 2.7698386635 -1.4481396772 0 -1.4673967462 3.4517668087 -1.0814341972 0 -0.4434424965 1.38820295 -0.7390526587 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 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:-.1306,.5283,-.3406;-.8685,.0391,.1885;.7623,.6169,.1649;4.6297,-1.4293,.582;-4.2224,-2.7245,-.4385;-.8455,2.9198,-2.3989;2.0492,.6684,.8903;2.3265,1.3839,1.4703;-1.9706,-.6498,.8858;-2.0633,-.6893,1.8426;2.8542,.1825,.5975;-2.4425,-1.4238,.5009;-3.2975,-2.74,-.1702;-2.9876,-3.6438,-.291;4.252,-.6734,.1197;4.8561,-.4561,-.5982;-.894,2.7698,-1.4481;-1.4674,3.4518,-1.0814;-.4434,1.3882,-.7391; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF88 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 30 265.4650167472 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) -0.0108634265 0.000000 1.031416 0.000000 1.029875 1.730358 0.000000 5.229143 5.704520 4.395168 0.000000 5.228157 4.390826 6.031339 9.004419 0.000000 3.235273 3.872179 3.802813 7.601217 6.863310 0.000000 2.507272 3.066245 1.478195 3.339792 7.253371 4.926201 0.000000 3.170014 3.695960 2.177001 3.742735 7.963176 5.233701 0.961936 0.000000 2.505498 1.474894 3.097273 6.653096 3.336055 4.979679 4.230416 4.789872 0.000000 3.159763 2.166560 3.536260 6.850787 3.742662 5.700755 4.434297 4.869040 0.962053 0.000000 3.147799 3.747875 2.179868 2.398004 7.720284 5.491738 0.984823 1.576027 4.904524 5.147065 0.000000 3.140676 2.171426 3.814246 7.072682 2.396346 5.461348 4.970377 5.618460 0.984891 1.575906 5.535766 0.000000 4.554136 3.708355 5.278571 8.069975 0.963183 6.558395 6.428793 7.164366 2.691646 3.127327 6.853741 1.706973 0.000000 5.056793 4.275955 5.694131 7.980582 1.546458 7.218858 6.734982 7.524653 3.373903 3.759755 7.039630 2.419179 0.963018 0.000000 4.567655 5.170342 3.720879 0.963159 8.736991 6.726045 2.691962 3.124822 6.269627 6.546147 1.707256 6.747229 7.832629 7.836062 0.000000 5.089428 5.799575 4.300251 1.546357 9.358989 6.866384 3.370227 3.750056 6.988770 7.340954 2.417593 7.444042 8.478222 8.472254 0.963059 0.000000 2.614181 3.183771 3.159167 7.229485 6.502781 0.963740 4.306630 4.561776 4.277904 4.915457 4.992793 4.876851 6.145610 6.845192 6.387156 6.647716 0.000000 3.298871 3.690250 3.815949 7.985394 6.793408 1.550962 4.899155 5.018085 4.576707 5.104242 5.673034 5.217876 6.520571 7.299490 7.153452 7.449229 0.963482 0.000000 0.998040 1.691522 1.692886 5.951503 5.593370 2.294016 3.063726 3.543172 3.020907 3.688468 3.756939 3.666246 5.050886 5.656355 5.199544 5.613025 1.617007 2.328949 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:-.0012,.6382,-.1348;-.8181,.1923,.3099;.9042,.3535,.265;4.1292,-2.5575,-.4005;-4.7922,-1.3759,-.7032;-.1601,3.6536,-1.2963;2.1893,-.1261,.8158;2.6645,.2853,1.544;-2.031,-.4061,.8981;-2.092,-.7225,1.8046;2.8298,-.6676,.2996;-2.7012,-.8877,.3607;-3.8923,-1.6891,-.5628;-3.8302,-2.5546,-.9806;3.9401,-1.6286,-.5712;4.5502,-1.3423,-1.2592;-.2069,3.2272,-.4334;-.5704,3.872,.1833;-.0984,1.6277,-.2219; 1.3945474 0.6421579 0.4799476 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= 4.69D-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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.214949980250 -459.227382521049 -0.012432540799 -459.227427569520 -0.000045048471 -459.227459041173 -0.000031471654 -459.227467172662 -0.000008131489 -459.227467267723 -0.000000095061 -459.227467297014 -0.000000029290 -459.227467297489 -0.000000000475 -459.227467297507 -0.000000000018 -459.227467298 9 4.577002827052e+02 -1.607851877588e+03 4.254699742644e+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. PT319S Tue Jul 18 19:15:57 2023 -19.31500 -19.29342 -19.27221 -19.27214 -19.27212 -19.27205 -1.21974 -1.18000 -1.16698 -1.16447 -1.15380 -1.15129 -0.73264 -0.73079 -0.70212 -0.68867 -0.68826 -0.68098 -0.68091 -0.59361 -0.56301 -0.56078 -0.53790 -0.52078 -0.51573 -0.48647 -0.47178 -0.47117 -0.46474 -0.46466 -0.12613 -0.10561 -0.10523 -0.07796 -0.06573 -0.03374 -0.02404 -0.01990 -0.01766 -0.01372 -0.00857 -0.00289 0.02225 0.02464 0.02919 0.03624 0.04057 0.05229 0.05540 0.06223 0.07823 0.08984 0.09247 0.09976 0.10633 0.10846 0.12296 0.13322 0.14533 0.14636 0.15587 0.16581 0.17236 0.18391 0.19112 0.20036 0.23926 0.33611 0.34369 0.34855 0.35019 0.35411 0.36394 0.36661 0.36714 0.41567 0.42079 0.43402 0.45658 0.46191 0.47537 0.49191 0.49458 0.49842 0.50034 0.51191 0.53699 0.53746 0.57432 0.58388 0.60260 0.60957 0.61559 0.62084 0.63504 0.64749 0.65490 0.66176 0.67479 0.68112 0.72121 0.73256 0.74468 0.77053 0.77984 0.80422 0.80694 0.81438 0.82689 0.83403 0.84450 0.86366 0.86690 0.87320 0.88044 0.88423 0.89952 0.90612 0.90982 0.96011 0.96670 0.97374 0.98449 0.98789 0.99792 1.01022 1.01453 1.02519 1.03396 1.03782 1.05061 1.05549 1.06415 1.06782 1.07379 1.09630 1.12763 1.14234 1.15839 1.18330 1.20594 1.22487 1.22771 1.24660 1.25840 1.27750 1.31123 1.33214 1.34357 1.35094 1.36005 1.38368 1.39603 1.41204 1.41578 1.45558 1.47165 1.49012 1.50883 1.51726 1.54827 1.58121 1.60607 1.61484 1.62405 1.76234 1.78124 1.80613 2.06650 2.08315 2.08963 2.13487 2.15783 2.55066 2.55186 2.55395 2.59587 2.59789 2.60955 2.63392 2.64393 2.66526 2.73149 2.75499 2.78378 2.86038 2.90242 2.91158 2.91324 2.96505 2.97803 3.03045 3.04000 3.07806 3.09435 3.10646 3.11131 3.11298 3.13112 3.14496 3.14948 3.16406 3.17875 3.19066 3.20443 3.20732 3.21077 3.23530 3.25182 3.27398 3.28065 3.36055 3.36356 3.37971 3.43858 3.44748 3.53791 3.55264 3.55591 3.65309 3.65732 3.70442 3.78918 3.81180 3.81244 3.82377 3.83661 3.85765 3.87341 3.87508 3.88175 3.90347 3.94832 4.01995 4.03216 4.07629 4.08118 4.09941 4.14826 4.15950 4.23587 4.25046 4.42650 4.44246 4.44443 4.49047 4.52378 4.56894 4.62749 4.64960 4.64989 4.76662 4.77454 4.77907 4.79342 4.84745 4.84887 4.86562 4.89732 4.91290 4.96717 4.97743 4.98258 5.00944 5.05699 5.06166 5.07443 5.08934 5.09373 5.09548 5.09684 5.11624 5.15559 5.16791 5.19803 5.22358 5.26923 5.30259 5.31242 5.31799 5.32417 5.33006 5.33157 5.36576 5.37662 5.39419 5.42564 5.43826 5.44247 5.44540 5.44554 5.46203 5.55326 5.55460 5.61667 5.63023 5.64051 5.64214 5.66855 5.68094 5.71386 5.74707 6.54589 6.60410 6.77264 6.80270 6.82388 6.85678 6.87896 6.88035 6.88062 6.88138 6.89782 6.94218 6.96439 14.17725 14.18819 14.18886 14.19293 14.20064 14.20791 14.21092 14.21348 14.22016 14.22551 14.25305 14.25908 14.30699 14.33832 14.34372 14.36030 14.37323 14.41816 14.51547 14.53367 14.53501 14.54894 14.55252 14.68604 14.74499 14.92583 14.92888 14.93177 14.95512 14.95542 49.78810 49.83558 49.83757 49.84914 49.89685 49.92961 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 -0.746982 0.569152 0.567467 0.251799 0.251854 0.254999 -0.654775 0.239179 -0.655998 0.239815 0.453021 0.454309 -0.497520 0.253406 -0.497548 0.253624 -0.496437 0.254634 0.506001 1.00000 -0.0279 0.5288 -0.3956 0.6610 18.7136 -2.0566 -28.1791 -1.2496 -0.1204 1.1624 22.5543 1.7841 -24.3384 -1.2496 -0.1204 1.1624 1.2451 54.7085 6.7304 -10.5936 -103.5897 -43.9150 4.2090 4.6035 -25.3797 0.0529 -377.7037 -192.7373 -101.3150 -9.7096 -8.0520 -79.2737 -16.1834 -15.2152 -15.0006 -139.0678 -192.3251 -88.4000 111.8817 18.7849 15.8687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF88 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274673 RMSD=3.348e-09 Dipole=-0.0404073,0.1427275,-0.2136068 Quadrupole=15.9348791,0.672777,-16.6076561,3.5642713,2.8336593,-4.5800681 PG=C01 [X(H13O6)] 0 -0.1306040728 0.5282979832 -0.3405810139 0 -0.8685277964 0.0390637873 0.1885096528 0 0.7623308234 0.6168855027 0.1648524745 0 4.629711521 -1.4292936219 0.5820088295 0 -4.2224322891 -2.7245442526 -0.438503624 0 -0.8455262989 2.9197740236 -2.398911034 0 2.0492236052 0.6683784488 0.8903292238 0 2.326528161 1.3839465941 1.4703172443 0 -1.9705747555 -0.6498083556 0.8858338586 0 -2.0633135172 -0.6892757132 1.8425933313 0 2.854207385 0.1824662167 0.5974708314 0 -2.4425035973 -1.4238429235 0.5009130217 0 -3.2974980658 -2.7400222729 -0.1702158535 0 -2.9876079019 -3.6437793911 -0.2910285676 0 4.252023085 -0.6734429972 0.1197131053 0 4.8560710899 -0.4560755228 -0.5981729514 0 -0.8939867193 2.7698386635 -1.4481396772 0 -1.4673967462 3.4517668087 -1.0814341972 0 -0.4434424965 1.38820295 -0.7390526587