Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF23 water 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 scrf=(smd,Solvent=Water) opt freq 95.9964 -1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.5934,.4814,-.5438;.3108,.999,.9443;.8981,1.2603,-1.0201;-.9586,.3398,-.9208;.8118,-.7523,-1.6669;2.8307,-1.4576,.0598;-2.4548,.1472,1.6632;-1.5952,.5483,1.8851;.113,1.275,1.8911;.6288,.6624,2.4234;-2.4151,.106,.6917;1.9885,-.1776,.1153;.8985,-1.4945,-2.3162;.0293,-1.9009,-2.3173;-1.9379,.2319,-1.1219;-2.2449,1.1251,-1.3032;2.7889,-.6095,.5082; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187263/Gau-27529.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187263/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF23 water 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 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 9 10 15 17 14 16 1.6007 0.9626 1.6034 1.6825 1.6778 1.0058 1.0056 0.9899 0.9603 0.9742 0.9731 1.8564 0.9616 1.8796 0.9908 0.9595 0.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 2 3 3 3 4 4 5 8 2 2 8 5 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 8 10 10 14 11 16 16 12 104.7289 94.3707 151.7107 84.7602 105.1618 102.8234 104.4177 84.488 149.6035 82.316 102.0536 94.0406 103.9378 104.2423 103.8232 93.5196 104.4187 99.3816 103.5864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 7 1 1 1 1 7 7 1 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 9 15 17 9 15 13 9 15 17 7 7 6 4 2 10 7 7 6 4 2 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9277 181.1313 166.8706 166.2793 179.9004 177.6226 181.0677 177.5428 179.8973 182.1444 177.1185 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 3 3 4 4 5 5 12 12 2 3 4 12 2 2 3 3 5 5 12 12 2 3 4 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 9 9 15 15 8 10 8 10 8 10 8 10 14 14 14 14 11 16 11 16 11 16 11 16 6 6 6 6 2 10 4 16 128.1589 -126.5529 21.1752 126.4634 -64.5309 40.7573 -128.3612 -23.073 64.0403 -127.5844 -23.4701 129.2457 -22.2637 78.0874 -128.7516 -28.4005 129.397 -130.2519 63.827 164.1781 140.077 -116.0281 50.0512 -14.9172 -16.1155 -120.5254 18.2649 -86.1891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 304 204 277.7004770753 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= 4.63D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 32 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00035 0.00078 0.00192 0.00389 0.00507 0.01079 0.01242 0.01595 0.01675 0.01803 0.02012 0.02081 0.02223 0.02355 0.02575 0.03007 0.03340 0.04440 0.04792 0.05053 0.05602 0.06670 0.06897 0.07521 0.07753 0.07957 0.08322 0.09154 0.09545 0.10524 0.14774 0.16399 0.16811 0.42314 0.45598 0.46761 0.49191 0.49745 0.52098 0.54912 0.55182 0.55439 0.55791 0.59036 -5.52458122e-08 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 A27 A28 A29 A30 A31 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 3.09337 1.82269 3.10898 3.18665 3.18346 1.90315 1.90173 1.88571 1.82194 1.85028 1.84992 3.49212 1.82265 3.50422 1.88586 1.82186 1.82248 1.86752 1.64152 2.55526 1.44527 1.88063 1.84741 1.86626 1.43962 2.52239 1.41649 1.78622 1.67976 1.83150 1.98168 1.82406 1.67430 1.83692 1.91673 1.82377 3.10491 3.10075 3.12078 2.91426 2.92541 3.11930 3.13356 3.21547 3.12860 3.10541 3.13213 3.12264 2.09540 -2.16221 0.17935 2.20493 -1.24175 0.78383 -2.34343 -0.31785 1.55217 -1.81428 0.04336 2.63539 -0.13736 1.82707 -2.04632 -0.08188 2.42005 -1.89870 1.30376 -3.01499 2.64068 -1.80126 1.13287 0.01344 -0.13075 -2.00900 0.05867 -1.80982 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -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 0.00001 -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 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00024 0.00000 -0.00009 -0.00028 -0.00008 -0.00005 0.00001 0.00004 -0.00000 -0.00001 0.00001 0.00006 0.00000 -0.00014 0.00001 0.00000 -0.00000 -0.00043 0.00002 0.00047 0.00011 -0.00025 -0.00005 0.00019 0.00030 0.00010 -0.00009 0.00001 0.00027 0.00001 0.00046 0.00000 0.00026 -0.00001 0.00082 0.00000 -0.00020 -0.00011 -0.00004 -0.00012 -0.00001 0.00001 0.00006 -0.00019 0.00003 0.00009 -0.00025 -0.00001 -0.00083 -0.00026 -0.00047 0.00009 -0.00085 -0.00028 -0.00056 0.00000 -0.00022 -0.00046 -0.00062 -0.00063 0.00047 0.00141 0.00100 0.00194 0.00091 0.00184 0.00057 0.00151 -0.00067 -0.00110 -0.00084 -0.00119 0.00014 -0.00007 -0.00016 -0.00039 0.00008 0.00000 0.00003 -0.00001 -0.00012 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00018 0.00001 -0.00016 0.00003 0.00000 0.00001 -0.00021 0.00012 0.00028 -0.00004 -0.00011 -0.00007 0.00001 -0.00001 0.00012 0.00016 0.00003 0.00013 0.00003 0.00002 0.00002 0.00007 -0.00004 0.00018 -0.00002 -0.00027 -0.00010 0.00010 -0.00003 0.00001 0.00005 -0.00019 -0.00006 -0.00007 0.00012 0.00039 0.00004 -0.00007 -0.00007 0.00005 0.00005 0.00005 0.00006 -0.00007 -0.00006 -0.00000 0.00005 -0.00008 -0.00001 -0.00034 -0.00016 -0.00013 0.00005 -0.00007 0.00011 -0.00030 -0.00012 0.00011 -0.00012 -0.00004 -0.00015 0.00028 0.00019 0.00023 0.00024 0.00032 0.00001 -0.00006 -0.00029 -0.00019 -0.00006 0.00001 0.00005 0.00001 -0.00002 0.00002 0.00024 0.00001 -0.00030 0.00003 0.00000 0.00001 -0.00063 0.00014 0.00075 0.00007 -0.00035 -0.00013 0.00019 0.00029 0.00021 0.00007 0.00004 0.00040 0.00004 0.00047 0.00002 0.00033 -0.00006 0.00100 -0.00002 -0.00047 -0.00021 0.00005 -0.00015 -0.00000 0.00006 -0.00013 -0.00025 -0.00004 0.00021 0.00014 0.00004 -0.00090 -0.00033 -0.00042 0.00014 -0.00079 -0.00022 -0.00063 -0.00006 -0.00022 -0.00041 -0.00070 -0.00064 0.00013 0.00125 0.00087 0.00199 0.00084 0.00196 0.00027 0.00138 -0.00057 -0.00121 -0.00088 -0.00134 0.00042 0.00012 0.00007 -0.00015 3.09369 1.82269 3.10892 3.18637 3.18326 1.90309 1.90174 1.88576 1.82195 1.85025 1.84993 3.49237 1.82266 3.50392 1.88589 1.82186 1.82249 1.86689 1.64166 2.55601 1.44533 1.88028 1.84729 1.86645 1.43991 2.52260 1.41656 1.78626 1.68017 1.83154 1.98216 1.82408 1.67463 1.83686 1.91772 1.82374 3.10444 3.10054 3.12083 2.91412 2.92541 3.11936 3.13343 3.21522 3.12856 3.10562 3.13228 3.12268 2.09450 -2.16254 0.17893 2.20507 -1.24254 0.78360 -2.34406 -0.31792 1.55195 -1.81468 0.04266 2.63475 -0.13723 1.82832 -2.04545 -0.07989 2.42089 -1.89674 1.30403 -3.01361 2.64011 -1.80248 1.13199 0.01210 -0.13033 -2.00888 0.05874 -1.80996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001524 0.000557 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.697990e-08 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 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 9 10 15 17 14 16 1.6369 0.9645 1.6452 1.6863 1.6846 1.0071 1.0064 0.9979 0.9641 0.9791 0.9789 1.848 0.9645 1.8544 0.998 0.9641 0.9644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 2 3 3 3 4 4 5 8 2 2 8 5 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 8 10 10 14 11 16 16 12 107.0011 94.0523 146.4054 82.8076 107.7522 105.849 106.9286 82.4844 144.522 81.1588 102.3429 96.2434 104.9371 113.542 104.511 95.9302 105.2475 109.8203 104.4941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 7 1 1 1 1 7 7 2 4 5 8 11 12 2 4 5 8 11 9 15 13 9 15 17 9 15 13 9 15 7 7 6 4 2 10 7 7 6 4 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.8982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.66 178.8075 166.975 167.6135 178.7228 179.5399 184.2329 179.2555 177.9267 179.4579 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 3 3 4 4 5 5 12 12 2 3 4 12 2 2 3 3 5 5 12 12 2 3 4 5 11 11 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 9 9 15 8 10 8 10 8 10 8 10 14 14 14 14 11 16 11 16 11 16 11 16 6 6 6 6 2 10 4 120.0578 -123.8854 10.2761 126.3329 -71.1468 44.91 -134.2685 -18.2116 88.933 -103.9503 2.4845 150.997 -7.8702 104.6836 -117.2453 -4.6915 138.6588 -108.7874 74.7 -172.7462 151.2998 -103.2047 64.9086 0.7701 -7.4913 -115.1075 3.3615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0136621907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.5934,.4814,-.5438;.3108,.999,.9443;.8981,1.2603,-1.0201;-.9586,.3398,-.9208;.8118,-.7523,-1.6669;2.8307,-1.4576,.0598;-2.4548,.1472,1.6632;-1.5952,.5483,1.8851;.113,1.275,1.8911;.6288,.6625,2.4234;-2.4151,.106,.6917;1.9885,-.1776,.1153;.8985,-1.4945,-2.3162;.0293,-1.9009,-2.3173;-1.9379,.2319,-1.1219;-2.2449,1.125,-1.3032;2.7889,-.6095,.5083; 0.000000 1.600744 0.000000 0.962556 2.066974 0.000000 1.603383 2.350408 2.074768 0.000000 1.682545 3.183809 2.115744 2.209872 0.000000 3.021513 3.628753 3.505469 4.307072 2.748613 0.000000 3.778114 2.981738 4.436378 2.992090 4.750717 5.751825 0.000000 3.270211 2.172788 3.894132 2.884756 4.483546 5.190845 0.974190 0.000000 2.605648 1.005812 3.015288 3.151136 4.154223 4.266957 2.813835 1.856398 0.000000 2.972948 1.549892 3.505432 3.715844 4.331928 3.863937 3.217481 2.291097 0.961560 0.000000 3.273912 2.879495 3.903885 2.185457 4.088105 5.510254 0.973128 1.513923 3.032549 3.545929 0.000000 1.677751 2.210588 2.132033 3.166435 2.211540 1.533262 4.716451 4.062351 2.963309 2.807525 4.450225 0.000000 2.671812 4.146600 3.044469 2.959804 0.989950 3.062732 5.456700 5.295570 5.097913 5.214346 4.752811 2.972279 0.000000 3.023013 4.373422 3.525714 2.818956 1.534476 3.700696 5.119518 5.128138 5.272931 5.422584 4.365390 3.567298 0.959535 0.000000 2.608440 3.148709 3.018445 1.005558 2.970914 5.195238 2.833958 3.043022 3.791150 4.398055 1.879630 4.137014 3.528683 3.138007 0.000000 3.007859 3.405706 3.158676 1.554875 3.605590 5.855781 3.130449 3.304569 3.973178 4.728652 2.246603 4.650902 4.215346 3.918725 0.961709 0.000000 2.667759 2.986435 3.067089 4.121514 2.942881 0.960340 5.422503 4.738911 3.553034 3.154665 5.256182 0.990766 3.512072 4.155376 5.070316 5.624017 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:.5828,-.0038,.7138;-.5092,-1.1672,.5855;.8019,.024,1.6506;-.4749,1.1812,.4951;1.685,1.0744,.0403;2.776,-1.2444,-.9536;-2.8448,-.0263,-.8753;-2.37,-.7709,-.4641;-1.2014,-1.8847,.4525;-.8245,-2.4461,-.2312;-2.3477,.7409,-.5418;1.6404,-1.1365,.0709;2.2991,1.7264,-.3814;1.7154,2.3004,-.882;-1.1533,1.904,.3263;-1.6124,2.0022,1.1657;2.2578,-1.7853,-.3528; 1.8479590 1.2209011 0.8228997 -19.10462 -19.10442 -19.10237 -19.10208 -19.09931 -19.06150 -1.00294 -0.99408 -0.99219 -0.98925 -0.98287 -0.91775 -0.51664 -0.51639 -0.51129 -0.50807 -0.50293 -0.41976 -0.40093 -0.39520 -0.39106 -0.38461 -0.36762 -0.31090 -0.30848 -0.30705 -0.30554 -0.30353 -0.27163 -0.27093 0.01508 0.05624 0.05786 0.08356 0.09157 0.10774 0.11887 0.12633 0.13192 0.15181 0.15499 0.15999 0.16770 0.17734 0.18235 0.18615 0.19353 0.21730 0.22569 0.23151 0.23728 0.24446 0.25203 0.26144 0.26459 0.27190 0.28703 0.30504 0.31911 0.32145 0.33329 0.34096 0.40261 0.42848 0.46872 0.51196 0.52828 0.53067 0.53989 0.54928 0.59047 0.59421 0.60832 0.63673 0.64091 0.65230 0.93725 0.95564 0.95711 0.96289 0.98341 0.99473 1.00072 1.01302 1.02050 1.03259 1.04429 1.06045 1.06882 1.07323 1.09907 1.11600 1.20139 1.22191 1.24761 1.26774 1.27716 1.28761 1.29587 1.32084 1.32843 1.34257 1.36374 1.38128 1.39569 1.43562 1.47420 1.48458 1.49670 1.51471 1.53179 1.55282 1.56860 1.58194 1.60124 1.63400 1.66523 1.71801 1.72913 1.74955 1.78618 1.81092 1.84651 2.05251 2.06057 2.06971 2.08584 2.08921 2.29693 2.35350 2.46327 2.46636 2.50215 2.52813 2.56495 2.59136 2.61939 2.63746 2.69622 2.76629 2.77040 2.78505 2.80837 2.89936 2.95553 3.08497 3.09568 3.10647 3.11952 3.12314 3.13685 3.14522 3.15343 3.16457 3.17424 3.20225 3.21952 3.23929 3.32850 3.34254 3.34905 3.35716 3.39374 3.67205 3.69767 3.71886 3.73406 3.76889 3.90576 3.92085 3.92439 3.95046 3.98084 3.99099 4.95348 4.96320 4.96736 5.03016 5.05663 5.22258 5.23930 5.34140 5.35226 5.36147 5.40846 5.44336 5.61370 5.64447 5.70444 5.70905 5.73671 5.75791 49.88931 49.89565 49.91519 49.92775 49.93737 50.03485 1-A. 0.6389 1.5474 1.8798 2.5172 -79.9619 -58.4771 -40.7105 -1.9481 -7.8826 5.1261 -20.2454 1.2394 19.0060 -1.9481 -7.8826 5.1261 22.5558 9.1821 12.2410 -25.9892 3.3716 19.8243 12.5430 9.3295 -9.3436 -11.0340 -1285.6103 -669.7745 -121.6885 -56.5204 -92.1055 36.0939 13.5661 -20.8687 9.9520 -349.1787 -193.6157 -113.9165 26.6337 -2.8917 -13.0877 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; 0.000000 1.636940 0.000000 0.964523 2.129124 0.000000 1.645201 2.401435 2.145844 0.000000 1.686305 3.181484 2.159241 2.196491 0.000000 3.072755 3.674848 3.529924 4.379865 2.772133 0.000000 3.876001 3.015323 4.472346 3.019813 4.870685 6.078241 0.000000 3.353281 2.198632 3.936979 2.920477 4.561113 5.441054 0.979125 0.000000 2.643607 1.007104 3.074949 3.192851 4.150284 4.331293 2.810148 1.847953 0.000000 3.043734 1.563739 3.582310 3.785322 4.355439 3.958919 3.347599 2.401879 0.964505 0.000000 3.351231 2.909961 3.937010 2.199315 4.173852 5.762925 0.978933 1.525377 3.036143 3.647015 0.000000 1.684613 2.197039 2.171283 3.171519 2.192787 1.551475 4.848239 4.156243 2.963349 2.828352 4.536536 0.000000 2.683992 4.142971 3.095394 2.964898 0.997875 3.034623 5.614710 5.394009 5.088879 5.223245 4.875098 2.929689 0.000000 3.076873 4.479934 3.520614 2.812975 1.551554 3.904053 5.429996 5.379089 5.397189 5.620708 4.604801 3.663375 0.964084 0.000000 2.649528 3.195855 3.107502 1.006353 2.939499 5.244071 2.818308 3.051174 3.827550 4.448796 1.854356 4.119613 3.511479 3.088616 0.000000 3.088175 3.680740 3.271821 1.566310 3.464917 5.907427 3.291803 3.559357 4.299856 5.041609 2.362520 4.705656 4.030220 3.582776 0.964415 0.000000 2.682300 2.951322 3.111128 4.128655 2.944622 0.964131 5.568261 4.831962 3.523295 3.130988 5.351043 0.997952 3.480171 4.295631 5.046599 5.678122 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:.6006,-.0094,.7578;-.4928,-1.2015,.5068;.7875,.0072,1.7039;-.4688,1.1988,.4364;1.6902,1.0682,.0542;2.9462,-1.2555,-.7872;-3.003,-.0152,-.6697;-2.4585,-.7763,-.3817;-1.1863,-1.9106,.3323;-.7838,-2.4969,-.3193;-2.4444,.7486,-.4187;1.6586,-1.1243,.0684;2.3388,1.6898,-.3803;1.8205,2.4771,-.5824;-1.1233,1.9126,.1628;-1.3977,2.334,.9857;2.266,-1.7896,-.3611; 1.8820621 1.1905115 0.7949694 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= 5.66D-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 2.51362197e-01 6.08804592e-01 7.39574149e-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 0.001712587 0.000685859 -0.000861061 0.000353280 -0.001165233 -0.002557410 0.000759051 0.002039259 -0.001380548 0.002541413 0.000306397 0.000571568 -0.000762315 0.003876874 0.003912514 0.001214981 -0.003852286 -0.001450586 -0.004002561 -0.001473832 0.003255425 0.003865682 0.001941700 0.001454139 -0.002242471 0.002243881 0.002500357 0.002039765 -0.001255001 0.002732598 -0.000197214 -0.000647993 -0.004766768 -0.004748878 0.002239605 -0.001445632 0.004498166 -0.002714357 -0.003517406 -0.004143035 -0.002549962 -0.000863889 -0.003307670 -0.002577625 0.000224658 -0.001705432 0.002360101 -0.001302639 0.004124651 0.000542611 0.003494679 0.004766768 0.002538797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400125090672 -458.400126562803 -0.000001472132 -458.400126560534 0.000000002269 -458.400126581897 -0.000000021363 -458.400126582829 -0.000000000932 -458.400126582953 -0.000000000125 -458.400126582958 -0.000000000004 -458.400126583 7 4.568368143884e+02 -1.646456247651e+03 4.555229610264e+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) PT6002.900S Tue Jul 18 13:20:33 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 -1.140289 0.445907 0.279411 0.440676 0.427891 0.303868 -0.783342 0.380111 -0.775001 0.304505 0.381168 0.425492 -0.760996 0.305147 -0.775275 0.300133 -0.759406 -1.00000 -19.10789 -19.10682 -19.10297 -19.10280 -19.09892 -19.06140 -1.00136 -0.99236 -0.99130 -0.98683 -0.98090 -0.91499 -0.51815 -0.51675 -0.51293 -0.50823 -0.50157 -0.41821 -0.40122 -0.39404 -0.38541 -0.38400 -0.36617 -0.31143 -0.30849 -0.30816 -0.30559 -0.30284 -0.27126 -0.27074 0.01511 0.05559 0.05705 0.08437 0.09142 0.10612 0.11561 0.12796 0.13366 0.14976 0.15155 0.16634 0.16952 0.17761 0.18171 0.18409 0.19507 0.21754 0.22188 0.22702 0.24326 0.24593 0.25512 0.26179 0.26333 0.27238 0.27933 0.29679 0.31111 0.31682 0.31842 0.32673 0.37268 0.40007 0.46685 0.50918 0.52414 0.53037 0.53984 0.55335 0.58841 0.59433 0.60642 0.63061 0.63442 0.64514 0.93707 0.95293 0.95735 0.96795 0.98432 0.99219 0.99784 1.01586 1.01633 1.02649 1.04128 1.05598 1.07016 1.07100 1.10262 1.11981 1.19523 1.22038 1.22509 1.25974 1.27964 1.29093 1.29578 1.31684 1.32828 1.34661 1.36330 1.37691 1.39880 1.42913 1.47015 1.48421 1.50267 1.51127 1.52482 1.53975 1.55224 1.59172 1.60855 1.62725 1.66329 1.69287 1.72812 1.74989 1.76453 1.80879 1.85795 2.05141 2.05280 2.06781 2.07979 2.08937 2.27930 2.33570 2.44506 2.45591 2.47668 2.52438 2.54847 2.57720 2.58985 2.61402 2.68750 2.76030 2.76441 2.77203 2.79750 2.87596 2.93594 3.07394 3.08816 3.09154 3.10769 3.12409 3.13468 3.14036 3.15498 3.15746 3.16192 3.19587 3.21083 3.21699 3.32080 3.32648 3.33821 3.33951 3.38005 3.67978 3.70551 3.71016 3.72027 3.74072 3.90125 3.90820 3.91442 3.93297 3.95769 3.97344 4.95257 4.95698 4.95957 5.01497 5.04273 5.21157 5.23012 5.33761 5.34552 5.35096 5.39174 5.41776 5.61083 5.62587 5.68347 5.68649 5.71586 5.72780 49.88020 49.88635 49.90932 49.91462 49.92872 50.02235 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 -1.126418 0.433541 0.281451 0.426941 0.420398 0.308633 -0.788689 0.381953 -0.774123 0.311664 0.388545 0.418420 -0.764682 0.308885 -0.770981 0.306087 -0.761625 -1.00000 6.15932918e-01 1.06790709e+00 1.06294615e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5655 2.7143 2.7017 4.1374 -81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158 -23.0122 6.4378 16.5744 -1.5200 -5.0687 7.2158 46.3047 29.0302 12.6484 -23.6618 2.2308 18.0681 7.1932 6.5745 -0.7401 -9.8854 -1358.7508 -608.3160 -103.7498 -60.5696 -78.7156 42.4095 33.8993 -7.6207 10.6303 -340.6245 -202.8933 -115.3983 25.2007 -3.3683 -10.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001266 2.067E-9 1.267E-5 -10.5231148,8.3405296,2.1825852,1.5493563,10.3079902,-8.7640579 C01[X(H11O6)] 0.075519 0.5041919 -1.5458787 -0.000005999 -0.000019491 0.000016592 0.000027329 0.000017846 -0.000002895 0.000008454 -0.000000794 0.000002602 0.000014965 0.000001607 -0.000017870 -0.000007260 -0.000007540 -0.000010861 -0.000010083 -0.000021300 -0.000003113 0.000016572 0.000019305 0.000001731 -0.000022816 0.000006271 -0.000000811 -0.000008487 0.000001117 -0.000011854 0.000007541 -0.000008158 0.000010039 0.000003380 0.000001246 -0.000014237 -0.000017922 0.000000890 -0.000002816 -0.000005229 -0.000002589 0.000005087 -0.000003694 -0.000003071 0.000000934 -0.000019477 0.000001507 0.000026076 0.000010188 0.000021487 -0.000020219 0.000012537 -0.000008331 0.000021614 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF23 water 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; Optimization acidity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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/water/CONF23/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 4 5 6 7 7 8 9 11 12 13 15 2 3 4 5 12 9 15 13 17 8 11 9 10 15 17 14 16 1.6369 0.9645 1.6452 1.6863 1.6846 1.0071 1.0064 0.9979 0.9641 0.9791 0.9789 1.848 0.9645 1.8544 0.998 0.9641 0.9644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 2 3 3 3 4 4 5 8 2 2 8 5 4 4 11 6 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 15 15 17 3 4 5 12 4 5 12 5 12 12 11 8 10 10 14 11 16 16 12 107.0011 94.0523 146.4054 82.8076 107.7522 105.849 106.9286 82.4844 144.522 81.1588 102.3429 96.2434 104.9371 113.542 104.511 95.9302 105.2475 109.8203 104.4941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 7 1 1 1 1 7 7 1 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 9 15 17 9 15 13 9 15 17 7 7 6 4 2 10 7 7 6 4 2 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.8982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.66 178.8075 166.975 167.6135 178.7228 179.5399 184.2329 179.2555 177.9267 179.4579 178.9141 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 3 3 4 4 5 5 12 12 2 3 4 12 2 2 3 3 5 5 12 12 2 3 4 5 11 11 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 9 9 15 15 8 10 8 10 8 10 8 10 14 14 14 14 11 16 11 16 11 16 11 16 6 6 6 6 2 10 4 16 120.0578 -123.8854 10.2761 126.3329 -71.1468 44.91 -134.2685 -18.2116 88.933 -103.9503 2.4845 150.997 -7.8702 104.6836 -117.2453 -4.6915 138.6588 -108.7874 74.7 -172.7462 151.2998 -103.2047 64.9086 0.7701 -7.4913 -115.1075 3.3615 -103.695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00018 0.00031 0.00087 0.00148 0.00203 0.00256 0.00289 0.00379 0.00622 0.00642 0.00729 0.00872 0.00929 0.01296 0.01493 0.01571 0.01762 0.01801 0.01815 0.01899 0.02071 0.02244 0.02501 0.02562 0.02649 0.02750 0.02816 0.02875 0.07161 0.07772 0.09167 0.12728 0.12763 0.37783 0.38057 0.41654 0.42193 0.45582 0.46601 0.52407 0.52824 0.52845 0.52986 0.53010 Angle between quadratic step and forces= 78.02 degrees. 1 2 3 0.00202271 0.00000365 0.00000000 0.00000384 0.00000044 0.00000044 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 A27 A28 A29 A30 A31 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 3.09337 1.82269 3.10898 3.18665 3.18346 1.90315 1.90173 1.88571 1.82194 1.85028 1.84992 3.49212 1.82265 3.50422 1.88586 1.82186 1.82248 1.86752 1.64152 2.55526 1.44527 1.88063 1.84741 1.86626 1.43962 2.52239 1.41649 1.78622 1.67976 1.83150 1.98168 1.82406 1.67430 1.83692 1.91673 1.82377 3.10491 3.10075 3.12078 2.91426 2.92541 3.11930 3.13356 3.21547 3.12860 3.10541 3.13213 3.12264 2.09540 -2.16221 0.17935 2.20493 -1.24175 0.78383 -2.34343 -0.31785 1.55217 -1.81428 0.04336 2.63539 -0.13736 1.82707 -2.04632 -0.08188 2.42005 -1.89870 1.30376 -3.01499 2.64068 -1.80126 1.13287 0.01344 -0.13075 -2.00900 0.05867 -1.80982 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -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 0.00001 -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 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00002 -0.00022 0.00062 -0.00074 -0.00001 0.00005 -0.00007 0.00002 -0.00009 0.00006 0.00102 0.00003 -0.00135 0.00012 0.00000 0.00003 -0.00140 0.00065 0.00266 0.00018 0.00011 -0.00120 0.00043 -0.00045 -0.00056 0.00085 0.00010 0.00010 0.00004 0.00036 0.00001 0.00036 -0.00014 0.00380 -0.00010 -0.00057 -0.00051 0.00001 -0.00024 0.00038 0.00019 0.00008 -0.00048 0.00051 0.00008 -0.00055 -0.00010 -0.00100 -0.00066 -0.00104 -0.00069 -0.00042 -0.00007 -0.00040 -0.00005 -0.00369 -0.00376 -0.00368 -0.00456 0.00102 0.00507 0.00236 0.00641 0.00366 0.00771 0.00189 0.00594 -0.00033 -0.00175 -0.00191 -0.00281 0.00037 0.00026 -0.00042 -0.00107 0.00015 0.00002 -0.00022 0.00062 -0.00074 -0.00001 0.00005 -0.00007 0.00002 -0.00009 0.00006 0.00102 0.00003 -0.00135 0.00012 0.00000 0.00003 -0.00140 0.00065 0.00266 0.00018 0.00011 -0.00120 0.00043 -0.00045 -0.00056 0.00085 0.00010 0.00010 0.00004 0.00036 0.00001 0.00036 -0.00014 0.00380 -0.00010 -0.00057 -0.00052 0.00001 -0.00024 0.00038 0.00019 0.00008 -0.00048 0.00051 0.00008 -0.00055 -0.00010 -0.00100 -0.00066 -0.00104 -0.00069 -0.00042 -0.00007 -0.00040 -0.00005 -0.00369 -0.00376 -0.00368 -0.00456 0.00102 0.00507 0.00236 0.00641 0.00366 0.00771 0.00189 0.00594 -0.00033 -0.00175 -0.00191 -0.00281 0.00037 0.00026 -0.00042 -0.00107 3.09352 1.82270 3.10876 3.18728 3.18272 1.90314 1.90179 1.88564 1.82197 1.85019 1.84997 3.49315 1.82268 3.50288 1.88598 1.82186 1.82251 1.86612 1.64217 2.55792 1.44544 1.88074 1.84622 1.86669 1.43917 2.52183 1.41733 1.78632 1.67986 1.83153 1.98204 1.82408 1.67465 1.83678 1.92053 1.82367 3.10434 3.10024 3.12079 2.91403 2.92579 3.11949 3.13365 3.21499 3.12911 3.10549 3.13158 3.12254 2.09440 -2.16286 0.17831 2.20424 -1.24217 0.78375 -2.34382 -0.31790 1.54848 -1.81804 0.03968 2.63083 -0.13634 1.83214 -2.04396 -0.07547 2.42371 -1.89099 1.30566 -3.00905 2.64035 -1.80301 1.13095 0.01063 -0.13038 -2.00875 0.05825 -1.81089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.008143 0.002023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.664079e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 275.7029483024 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) -0.0134075866 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.636940 0.000000 0.964523 2.129124 0.000000 1.645201 2.401435 2.145844 0.000000 1.686305 3.181484 2.159241 2.196491 0.000000 3.072755 3.674848 3.529924 4.379865 2.772133 0.000000 3.876001 3.015323 4.472346 3.019813 4.870685 6.078241 0.000000 3.353281 2.198632 3.936979 2.920477 4.561113 5.441054 0.979125 0.000000 2.643607 1.007104 3.074949 3.192851 4.150284 4.331293 2.810148 1.847953 0.000000 3.043734 1.563739 3.582310 3.785322 4.355439 3.958919 3.347599 2.401879 0.964505 0.000000 3.351231 2.909961 3.937010 2.199315 4.173852 5.762925 0.978933 1.525377 3.036143 3.647015 0.000000 1.684613 2.197039 2.171283 3.171519 2.192787 1.551475 4.848239 4.156243 2.963349 2.828352 4.536536 0.000000 2.683992 4.142971 3.095394 2.964898 0.997875 3.034623 5.614710 5.394009 5.088879 5.223245 4.875098 2.929689 0.000000 3.076873 4.479934 3.520614 2.812975 1.551554 3.904053 5.429996 5.379089 5.397189 5.620708 4.604801 3.663375 0.964084 0.000000 2.649528 3.195855 3.107502 1.006353 2.939499 5.244071 2.818308 3.051174 3.827550 4.448796 1.854356 4.119613 3.511479 3.088616 0.000000 3.088175 3.680740 3.271821 1.566310 3.464917 5.907427 3.291803 3.559357 4.299856 5.041609 2.362520 4.705656 4.030220 3.582776 0.964415 0.000000 2.682300 2.951322 3.111128 4.128655 2.944622 0.964131 5.568261 4.831962 3.523295 3.130988 5.351043 0.997952 3.480171 4.295631 5.046599 5.678122 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:.6006,-.0094,.7578;-.4928,-1.2015,.5068;.7875,.0072,1.7039;-.4688,1.1988,.4364;1.6902,1.0682,.0542;2.9462,-1.2555,-.7872;-3.003,-.0152,-.6697;-2.4585,-.7763,-.3817;-1.1863,-1.9106,.3323;-.7838,-2.4969,-.3193;-2.4444,.7486,-.4187;1.6586,-1.1243,.0684;2.3388,1.6898,-.3803;1.8205,2.4771,-.5824;-1.1233,1.9126,.1628;-1.3977,2.334,.9857;2.266,-1.7896,-.3611; 1.8820621 1.1905115 0.7949694 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= 5.66D-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 -458.400126582958 -458.400126583 1 4.568368128565e+02 -1.646456252975e+03 4.555229678817e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. 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= 3.03D+01 1.78D+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= 1.17D+00 1.60D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.65D-02 1.69D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.78D-05 7.61D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.80D-08 3.46D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.43D-10 1.30D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.05D-13 4.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.598 -0.346 74.031 -0.932 0.718 65.665 64.721 -0.680 67.949 -1.275 0.839 60.449 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1101.900S Tue Jul 18 13:22:52 2023 -19.10789 -19.10682 -19.10297 -19.10280 -19.09892 -19.06140 -1.00136 -0.99236 -0.99130 -0.98683 -0.98090 -0.91499 -0.51815 -0.51675 -0.51293 -0.50823 -0.50157 -0.41821 -0.40122 -0.39404 -0.38541 -0.38400 -0.36617 -0.31143 -0.30849 -0.30816 -0.30559 -0.30284 -0.27126 -0.27074 0.01511 0.05559 0.05705 0.08437 0.09142 0.10612 0.11561 0.12796 0.13366 0.14976 0.15155 0.16634 0.16952 0.17761 0.18171 0.18409 0.19507 0.21754 0.22188 0.22702 0.24326 0.24593 0.25512 0.26179 0.26333 0.27238 0.27933 0.29679 0.31111 0.31682 0.31842 0.32673 0.37268 0.40007 0.46685 0.50918 0.52414 0.53037 0.53984 0.55335 0.58841 0.59433 0.60642 0.63061 0.63442 0.64514 0.93707 0.95293 0.95735 0.96795 0.98432 0.99219 0.99784 1.01586 1.01633 1.02649 1.04128 1.05598 1.07016 1.07100 1.10262 1.11981 1.19523 1.22038 1.22509 1.25974 1.27964 1.29093 1.29578 1.31684 1.32828 1.34661 1.36330 1.37691 1.39880 1.42913 1.47015 1.48421 1.50267 1.51127 1.52482 1.53975 1.55224 1.59172 1.60855 1.62725 1.66329 1.69287 1.72812 1.74989 1.76453 1.80879 1.85795 2.05141 2.05280 2.06781 2.07979 2.08937 2.27930 2.33570 2.44506 2.45591 2.47668 2.52438 2.54847 2.57720 2.58985 2.61402 2.68750 2.76030 2.76441 2.77203 2.79750 2.87596 2.93594 3.07394 3.08816 3.09154 3.10769 3.12409 3.13468 3.14036 3.15498 3.15746 3.16192 3.19587 3.21083 3.21699 3.32080 3.32648 3.33821 3.33951 3.38005 3.67978 3.70551 3.71016 3.72027 3.74072 3.90125 3.90820 3.91442 3.93297 3.95769 3.97344 4.95257 4.95698 4.95957 5.01497 5.04273 5.21157 5.23012 5.33761 5.34552 5.35096 5.39174 5.41776 5.61083 5.62587 5.68347 5.68649 5.71586 5.72780 49.88020 49.88635 49.90932 49.91462 49.92872 50.02235 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 -1.126418 0.433541 0.281451 0.426941 0.420398 0.308633 -0.788689 0.381953 -0.774123 0.311664 0.388545 0.418420 -0.764682 0.308885 -0.770981 0.306087 -0.761625 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.844967 -0.018191 -0.028918 -0.035399 -0.037954 -0.034572 -1.00000 6.15932797e-01 1.06790704e+00 1.06294612e+00 7.15975193e+01 -3.45606369e-01 7.40308128e+01 -9.32186338e-01 7.18377222e-01 6.56654528e+01 -10.1396 -4.9150 -0.0011 -0.0003 0.0008 7.4018 19.2002 23.6315 55.2262 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 18.5320 22.2822 55.2081 59.5007 65.2427 77.8814 91.1153 114.7508 160.3196 186.6931 194.3318 215.3329 241.8430 253.4562 282.6771 292.4302 389.4237 436.8368 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0.111330e+01 0.046613 0.107330 20 0.109588e+01 0.039762 0.091554 21 0.108639e+01 0.035986 0.082861 22 0.107046e+01 0.029572 0.068091 23 0.106265e+01 0.026390 0.060765 24 0.105632e+01 0.023797 0.054796 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.650293e+06 5.813109 13.385178 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5655 2.7143 2.7017 4.1374 -81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158 -23.0122 6.4378 16.5744 -1.5200 -5.0687 7.2158 46.3047 29.0302 12.6484 -23.6618 2.2308 18.0681 7.1932 6.5745 -0.7401 -9.8854 -1358.7508 -608.3160 -103.7498 -60.5696 -78.7156 42.4095 33.8993 -7.6207 10.6303 -340.6246 -202.8933 -115.3983 25.2007 -3.3683 -10.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4001266 9.179E-10 1.267E-5 0.1301489 0.1457626 -458.254364 -458.2534198 -458.3144903 -10.5231143,8.3405291,2.1825852,1.5493561,10.3079895,-8.7640577 C01 [X(H11O6)] 0.0755189 0.504192 -1.5458785 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-0.090977 0.044548 0.8676002 1.0149815 -0.3406026 0.2579661 -0.4039308 0.5878934 -0.2114136 0.2569991 -0.183427 0.4873568 -0.6406247 -0.0116679 0.0410795 -0.0271306 -1.1991758 -0.2412773 0.0232584 -0.2046926 -1.1384411 0.2380177 -0.0098086 -0.0432638 0.0451928 0.4036032 -0.0314071 0.0049591 -0.0412999 0.4146639 -1.4315132 -0.0035732 -0.0656041 -0.0881157 -0.6896868 -0.1622091 -0.0656007 -0.1632311 -1.091077 0.3795333 -0.0421862 0.0194118 0.0173582 0.2908965 0.0887347 -0.0200996 0.0732732 0.3777696 -1.236779 0.1882378 -0.0781379 0.2057224 -0.9301826 0.2193441 -0.1083228 0.2303914 -0.8098145 72.1603257|-1.5386634|67.0154187|1.9836011|2.2284117|72.1180404 -0.000006000 -0.000019494 0.000016594 0.000027328 0.000017847 -0.000002891 0.000008455 -0.000000791 0.000002600 0.000014961 0.000001607 -0.000017869 -0.000007260 -0.000007543 -0.000010864 -0.000010084 -0.000021297 -0.000003110 0.000016586 0.000019307 0.000001722 -0.000022835 0.000006267 -0.000000817 -0.000008481 0.000001114 -0.000011855 0.000007540 -0.000008155 0.000010037 0.000003380 0.000001248 -0.000014219 -0.000017917 0.000000887 -0.000002814 -0.000005234 -0.000002589 0.000005089 -0.000003689 -0.000003069 0.000000935 -0.000019472 0.000001508 0.000026072 0.000010189 0.000021486 -0.000020220 0.000012534 -0.000008333 0.000021611 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; 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 scrf=(smd,Solvent=Water) 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 275.7029483024 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) -0.0134075866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.636940 0.000000 0.964523 2.129124 0.000000 1.645201 2.401435 2.145844 0.000000 1.686305 3.181484 2.159241 2.196491 0.000000 3.072755 3.674848 3.529924 4.379865 2.772133 0.000000 3.876001 3.015323 4.472346 3.019813 4.870685 6.078241 0.000000 3.353281 2.198632 3.936979 2.920477 4.561113 5.441054 0.979125 0.000000 2.643607 1.007104 3.074949 3.192851 4.150284 4.331293 2.810148 1.847953 0.000000 3.043734 1.563739 3.582310 3.785322 4.355439 3.958919 3.347599 2.401879 0.964505 0.000000 3.351231 2.909961 3.937010 2.199315 4.173852 5.762925 0.978933 1.525377 3.036143 3.647015 0.000000 1.684613 2.197039 2.171283 3.171519 2.192787 1.551475 4.848239 4.156243 2.963349 2.828352 4.536536 0.000000 2.683992 4.142971 3.095394 2.964898 0.997875 3.034623 5.614710 5.394009 5.088879 5.223245 4.875098 2.929689 0.000000 3.076873 4.479934 3.520614 2.812975 1.551554 3.904053 5.429996 5.379089 5.397189 5.620708 4.604801 3.663375 0.964084 0.000000 2.649528 3.195855 3.107502 1.006353 2.939499 5.244071 2.818308 3.051174 3.827550 4.448796 1.854356 4.119613 3.511479 3.088616 0.000000 3.088175 3.680740 3.271821 1.566310 3.464917 5.907427 3.291803 3.559357 4.299856 5.041609 2.362520 4.705656 4.030220 3.582776 0.964415 0.000000 2.682300 2.951322 3.111128 4.128655 2.944622 0.964131 5.568261 4.831962 3.523295 3.130988 5.351043 0.997952 3.480171 4.295631 5.046599 5.678122 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:.6006,-.0094,.7578;-.4928,-1.2015,.5068;.7875,.0072,1.7039;-.4688,1.1988,.4364;1.6902,1.0682,.0542;2.9462,-1.2555,-.7872;-3.003,-.0152,-.6697;-2.4585,-.7763,-.3817;-1.1863,-1.9106,.3323;-.7838,-2.4969,-.3193;-2.4444,.7486,-.4187;1.6586,-1.1243,.0684;2.3388,1.6898,-.3803;1.8205,2.4771,-.5824;-1.1233,1.9126,.1628;-1.3977,2.334,.9857;2.266,-1.7896,-.3611; 1.8820621 1.1905115 0.7949694 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= 5.66D-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 -458.400126582958 -458.400126583 1 4.568368151696e+02 -1.646456253864e+03 4.555229664581e+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. PT39.800S Tue Jul 18 13:22:57 2023 -19.10789 -19.10682 -19.10297 -19.10280 -19.09892 -19.06140 -1.00136 -0.99236 -0.99130 -0.98683 -0.98090 -0.91499 -0.51815 -0.51675 -0.51293 -0.50823 -0.50157 -0.41821 -0.40122 -0.39404 -0.38541 -0.38400 -0.36617 -0.31143 -0.30849 -0.30816 -0.30559 -0.30284 -0.27126 -0.27074 0.01511 0.05559 0.05705 0.08437 0.09142 0.10612 0.11561 0.12796 0.13366 0.14976 0.15155 0.16634 0.16952 0.17761 0.18171 0.18409 0.19507 0.21754 0.22188 0.22702 0.24326 0.24593 0.25512 0.26179 0.26333 0.27238 0.27933 0.29679 0.31111 0.31682 0.31842 0.32673 0.37268 0.40007 0.46685 0.50918 0.52414 0.53037 0.53984 0.55335 0.58841 0.59433 0.60642 0.63061 0.63442 0.64514 0.93707 0.95293 0.95735 0.96795 0.98432 0.99219 0.99784 1.01586 1.01633 1.02649 1.04128 1.05598 1.07016 1.07100 1.10262 1.11981 1.19523 1.22038 1.22509 1.25974 1.27964 1.29093 1.29578 1.31684 1.32828 1.34661 1.36330 1.37691 1.39880 1.42913 1.47015 1.48421 1.50267 1.51127 1.52482 1.53975 1.55224 1.59172 1.60855 1.62725 1.66329 1.69287 1.72812 1.74989 1.76453 1.80879 1.85795 2.05141 2.05280 2.06781 2.07979 2.08937 2.27930 2.33570 2.44506 2.45591 2.47668 2.52438 2.54847 2.57720 2.58985 2.61402 2.68750 2.76030 2.76441 2.77203 2.79750 2.87596 2.93594 3.07394 3.08816 3.09154 3.10769 3.12409 3.13468 3.14036 3.15498 3.15746 3.16192 3.19587 3.21083 3.21699 3.32080 3.32648 3.33821 3.33951 3.38005 3.67978 3.70551 3.71016 3.72027 3.74072 3.90125 3.90820 3.91442 3.93297 3.95769 3.97344 4.95257 4.95698 4.95957 5.01497 5.04273 5.21157 5.23012 5.33761 5.34552 5.35096 5.39174 5.41776 5.61083 5.62587 5.68347 5.68649 5.71586 5.72780 49.88020 49.88635 49.90932 49.91462 49.92872 50.02235 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 -1.126418 0.433541 0.281451 0.426941 0.420398 0.308633 -0.788689 0.381953 -0.774123 0.311664 0.388545 0.418420 -0.764682 0.308885 -0.770981 0.306087 -0.761625 -1.00000 1.5655 2.7143 2.7017 4.1374 -81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158 -23.0122 6.4378 16.5744 -1.5200 -5.0687 7.2158 46.3047 29.0302 12.6484 -23.6618 2.2308 18.0681 7.1932 6.5745 -0.7401 -9.8854 -1358.7507 -608.3160 -103.7498 -60.5696 -78.7156 42.4095 33.8993 -7.6207 10.6303 -340.6245 -202.8933 -115.3983 25.2007 -3.3683 -10.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF23 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001266 RMSD=8.550e-10 Dipole=0.075519,0.504192,-1.5458787 Quadrupole=-10.523115,8.3405298,2.1825852,1.5493563,10.3079904,-8.7640579 PG=C01 [X(H11O6)] 0 0.6117864515 0.5049885871 -0.538404005 0 0.3396429364 0.9302260356 1.0187356613 0 0.9011460739 1.3000855092 -1.0014347244 0 -0.9821584439 0.2790791233 -0.877507758 0 0.7972508225 -0.7609058468 -1.6369207847 0 2.9830721928 -1.3875046876 -0.0512722272 0 -2.5522391234 0.4134615039 1.6985475042 0 -1.6406258761 0.6769721045 1.9398119639 0 0.1387105602 1.1746306312 1.9748484608 0 0.6925546225 0.5877388451 2.5031329124 0 -2.4801445331 0.2707653357 0.7327575235 0 1.9890383226 -0.2085127395 0.1188749687 0 0.9162198317 -1.5238164028 -2.2690356754 0 0.0246691429 -1.7241623489 -2.5763753028 0 -1.9553095209 0.0769368781 -1.0351831698 0 -2.2866221524 0.8167804139 -1.5576387885 0 2.788420448 -0.6427142975 0.5291989815 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 275.7029483024 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) -0.0134075866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.636940 0.000000 0.964523 2.129124 0.000000 1.645201 2.401435 2.145844 0.000000 1.686305 3.181484 2.159241 2.196491 0.000000 3.072755 3.674848 3.529924 4.379865 2.772133 0.000000 3.876001 3.015323 4.472346 3.019813 4.870685 6.078241 0.000000 3.353281 2.198632 3.936979 2.920477 4.561113 5.441054 0.979125 0.000000 2.643607 1.007104 3.074949 3.192851 4.150284 4.331293 2.810148 1.847953 0.000000 3.043734 1.563739 3.582310 3.785322 4.355439 3.958919 3.347599 2.401879 0.964505 0.000000 3.351231 2.909961 3.937010 2.199315 4.173852 5.762925 0.978933 1.525377 3.036143 3.647015 0.000000 1.684613 2.197039 2.171283 3.171519 2.192787 1.551475 4.848239 4.156243 2.963349 2.828352 4.536536 0.000000 2.683992 4.142971 3.095394 2.964898 0.997875 3.034623 5.614710 5.394009 5.088879 5.223245 4.875098 2.929689 0.000000 3.076873 4.479934 3.520614 2.812975 1.551554 3.904053 5.429996 5.379089 5.397189 5.620708 4.604801 3.663375 0.964084 0.000000 2.649528 3.195855 3.107502 1.006353 2.939499 5.244071 2.818308 3.051174 3.827550 4.448796 1.854356 4.119613 3.511479 3.088616 0.000000 3.088175 3.680740 3.271821 1.566310 3.464917 5.907427 3.291803 3.559357 4.299856 5.041609 2.362520 4.705656 4.030220 3.582776 0.964415 0.000000 2.682300 2.951322 3.111128 4.128655 2.944622 0.964131 5.568261 4.831962 3.523295 3.130988 5.351043 0.997952 3.480171 4.295631 5.046599 5.678122 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:.6006,-.0094,.7578;-.4928,-1.2015,.5068;.7875,.0072,1.7039;-.4688,1.1988,.4364;1.6902,1.0682,.0542;2.9462,-1.2555,-.7872;-3.003,-.0152,-.6697;-2.4585,-.7763,-.3817;-1.1863,-1.9106,.3323;-.7838,-2.4969,-.3193;-2.4444,.7486,-.4187;1.6586,-1.1243,.0684;2.3388,1.6898,-.3803;1.8205,2.4771,-.5824;-1.1233,1.9126,.1628;-1.3977,2.334,.9857;2.266,-1.7896,-.3611; 1.8820621 1.1905115 0.7949694 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= 5.66D-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 -458.400126582958 -458.400126583 1 4.568368151696e+02 -1.646456253864e+03 4.555229664581e+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. PT244.700S Tue Jul 18 13:23:32 2023 -19.10789 -19.10682 -19.10297 -19.10280 -19.09892 -19.06140 -1.00136 -0.99236 -0.99130 -0.98683 -0.98090 -0.91499 -0.51815 -0.51675 -0.51293 -0.50823 -0.50157 -0.41821 -0.40122 -0.39404 -0.38541 -0.38400 -0.36617 -0.31143 -0.30849 -0.30816 -0.30559 -0.30284 -0.27126 -0.27074 0.01511 0.05559 0.05705 0.08437 0.09142 0.10612 0.11561 0.12796 0.13366 0.14976 0.15155 0.16634 0.16952 0.17761 0.18171 0.18409 0.19507 0.21754 0.22188 0.22702 0.24326 0.24593 0.25512 0.26179 0.26333 0.27238 0.27933 0.29679 0.31111 0.31682 0.31842 0.32673 0.37268 0.40007 0.46685 0.50918 0.52414 0.53037 0.53984 0.55335 0.58841 0.59433 0.60642 0.63061 0.63442 0.64514 0.93707 0.95293 0.95735 0.96795 0.98432 0.99219 0.99784 1.01586 1.01633 1.02649 1.04128 1.05598 1.07016 1.07100 1.10262 1.11981 1.19523 1.22038 1.22509 1.25974 1.27964 1.29093 1.29578 1.31684 1.32828 1.34661 1.36330 1.37691 1.39880 1.42913 1.47015 1.48421 1.50267 1.51127 1.52482 1.53975 1.55224 1.59172 1.60855 1.62725 1.66329 1.69287 1.72812 1.74989 1.76453 1.80879 1.85795 2.05141 2.05280 2.06781 2.07979 2.08937 2.27930 2.33570 2.44506 2.45591 2.47668 2.52438 2.54847 2.57720 2.58985 2.61402 2.68750 2.76030 2.76441 2.77203 2.79750 2.87596 2.93594 3.07394 3.08816 3.09154 3.10769 3.12409 3.13468 3.14036 3.15498 3.15746 3.16192 3.19587 3.21083 3.21699 3.32080 3.32648 3.33821 3.33951 3.38005 3.67978 3.70551 3.71016 3.72027 3.74072 3.90125 3.90820 3.91442 3.93297 3.95769 3.97344 4.95257 4.95698 4.95957 5.01497 5.04273 5.21157 5.23012 5.33761 5.34552 5.35096 5.39174 5.41776 5.61083 5.62587 5.68347 5.68649 5.71586 5.72780 49.88020 49.88635 49.90932 49.91462 49.92872 50.02235 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 -1.126418 0.433541 0.281451 0.426941 0.420398 0.308633 -0.788689 0.381953 -0.774123 0.311664 0.388545 0.418420 -0.764682 0.308885 -0.770981 0.306087 -0.761625 -1.00000 1.5655 2.7143 2.7017 4.1374 -81.6017 -52.1518 -42.0152 -1.5200 -5.0687 7.2158 -23.0122 6.4378 16.5744 -1.5200 -5.0687 7.2158 46.3047 29.0302 12.6484 -23.6618 2.2308 18.0681 7.1932 6.5745 -0.7401 -9.8854 -1358.7507 -608.3160 -103.7498 -60.5696 -78.7156 42.4095 33.8993 -7.6207 10.6303 -340.6245 -202.8933 -115.3983 25.2007 -3.3683 -10.8726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF23 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4001266 RMSD=8.550e-10 Dipole=0.075519,0.504192,-1.5458787 Quadrupole=-10.523115,8.3405298,2.1825852,1.5493563,10.3079904,-8.7640579 PG=C01 [X(H11O6)] 0 0.6117864515 0.5049885871 -0.538404005 0 0.3396429364 0.9302260356 1.0187356613 0 0.9011460739 1.3000855092 -1.0014347244 0 -0.9821584439 0.2790791233 -0.877507758 0 0.7972508225 -0.7609058468 -1.6369207847 0 2.9830721928 -1.3875046876 -0.0512722272 0 -2.5522391234 0.4134615039 1.6985475042 0 -1.6406258761 0.6769721045 1.9398119639 0 0.1387105602 1.1746306312 1.9748484608 0 0.6925546225 0.5877388451 2.5031329124 0 -2.4801445331 0.2707653357 0.7327575235 0 1.9890383226 -0.2085127395 0.1188749687 0 0.9162198317 -1.5238164028 -2.2690356754 0 0.0246691429 -1.7241623489 -2.5763753028 0 -1.9553095209 0.0769368781 -1.0351831698 0 -2.2866221524 0.8167804139 -1.5576387885 0 2.788420448 -0.6427142975 0.5291989815 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6118,.505,-.5384;.3396,.9302,1.0187;.9011,1.3001,-1.0014;-.9822,.2791,-.8775;.7973,-.7609,-1.6369;2.9831,-1.3875,-.0513;-2.5522,.4135,1.6985;-1.6406,.677,1.9398;.1387,1.1746,1.9748;.6926,.5877,2.5031;-2.4801,.2708,.7328;1.989,-.2085,.1189;.9162,-1.5238,-2.269;.0247,-1.7242,-2.5764;-1.9553,.0769,-1.0352;-2.2866,.8168,-1.5576;2.7884,-.6427,.5292; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF23 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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 30 275.7029483024 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) -0.0134075866 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.636940 0.000000 0.964523 2.129124 0.000000 1.645201 2.401435 2.145844 0.000000 1.686305 3.181484 2.159241 2.196491 0.000000 3.072755 3.674848 3.529924 4.379865 2.772133 0.000000 3.876001 3.015323 4.472346 3.019813 4.870685 6.078241 0.000000 3.353281 2.198632 3.936979 2.920477 4.561113 5.441054 0.979125 0.000000 2.643607 1.007104 3.074949 3.192851 4.150284 4.331293 2.810148 1.847953 0.000000 3.043734 1.563739 3.582310 3.785322 4.355439 3.958919 3.347599 2.401879 0.964505 0.000000 3.351231 2.909961 3.937010 2.199315 4.173852 5.762925 0.978933 1.525377 3.036143 3.647015 0.000000 1.684613 2.197039 2.171283 3.171519 2.192787 1.551475 4.848239 4.156243 2.963349 2.828352 4.536536 0.000000 2.683992 4.142971 3.095394 2.964898 0.997875 3.034623 5.614710 5.394009 5.088879 5.223245 4.875098 2.929689 0.000000 3.076873 4.479934 3.520614 2.812975 1.551554 3.904053 5.429996 5.379089 5.397189 5.620708 4.604801 3.663375 0.964084 0.000000 2.649528 3.195855 3.107502 1.006353 2.939499 5.244071 2.818308 3.051174 3.827550 4.448796 1.854356 4.119613 3.511479 3.088616 0.000000 3.088175 3.680740 3.271821 1.566310 3.464917 5.907427 3.291803 3.559357 4.299856 5.041609 2.362520 4.705656 4.030220 3.582776 0.964415 0.000000 2.682300 2.951322 3.111128 4.128655 2.944622 0.964131 5.568261 4.831962 3.523295 3.130988 5.351043 0.997952 3.480171 4.295631 5.046599 5.678122 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:.6006,-.0094,.7578;-.4928,-1.2015,.5068;.7875,.0072,1.7039;-.4688,1.1988,.4364;1.6902,1.0682,.0542;2.9462,-1.2555,-.7872;-3.003,-.0152,-.6697;-2.4585,-.7763,-.3817;-1.1863,-1.9106,.3323;-.7838,-2.4969,-.3193;-2.4444,.7486,-.4187;1.6586,-1.1243,.0684;2.3388,1.6898,-.3803;1.8205,2.4771,-.5824;-1.1233,1.9126,.1628;-1.3977,2.334,.9857;2.266,-1.7896,-.3611; 1.8820621 1.1905115 0.7949694 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= 3.61D-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 -458.404145553344 -458.415905294653 -0.011759741309 -458.415965705653 -0.000060411001 -458.415979891693 -0.000014186039 -458.415988246757 -0.000008355065 -458.415988270758 -0.000000024001 -458.415988321326 -0.000000050567 -458.415988321389 -0.000000000064 -458.415988321531 -0.000000000142 -458.415988322 9 4.567858896863e+02 -1.646602907151e+03 4.557046834895e+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. PT392.700S Tue Jul 18 13:24:22 2023 -19.10767 -19.10664 -19.10293 -19.10278 -19.09900 -19.06131 -1.00026 -0.99123 -0.99013 -0.98565 -0.97976 -0.91409 -0.51694 -0.51555 -0.51166 -0.50706 -0.50039 -0.41787 -0.40137 -0.39427 -0.38578 -0.38438 -0.36625 -0.31176 -0.30876 -0.30860 -0.30607 -0.30325 -0.27097 -0.27037 0.01373 0.05400 0.05552 0.08235 0.09011 0.10414 0.11481 0.12711 0.13280 0.14847 0.15087 0.16553 0.16837 0.17622 0.18057 0.18235 0.19304 0.21487 0.21906 0.22529 0.23843 0.24236 0.25206 0.25857 0.26078 0.26628 0.27394 0.29003 0.29856 0.31106 0.31555 0.31737 0.35895 0.38702 0.44465 0.46747 0.49569 0.50809 0.51393 0.51879 0.53022 0.53410 0.54392 0.56702 0.57201 0.62178 0.62647 0.64871 0.66908 0.68288 0.69495 0.70964 0.72994 0.74023 0.74380 0.75566 0.76981 0.78625 0.78894 0.79984 0.80532 0.83096 0.84174 0.85270 0.86828 0.87648 0.89068 0.90129 0.91923 0.93200 0.94093 0.95030 0.96077 0.96904 0.99495 0.99818 1.01973 1.02428 1.03120 1.04880 1.05995 1.06230 1.07083 1.07329 1.08324 1.09617 1.12142 1.12877 1.13599 1.14486 1.15150 1.17203 1.19231 1.20360 1.22413 1.23633 1.25512 1.27337 1.27818 1.30302 1.32677 1.34247 1.34853 1.38319 1.40685 1.45648 1.46287 1.48047 1.49928 1.50691 1.54427 1.54900 1.57693 1.58060 1.59299 1.60583 1.62087 1.65997 1.67125 1.68909 1.72204 1.81373 1.84782 1.88630 1.96768 1.98443 2.03468 2.16168 2.20824 2.22883 2.33998 2.38405 2.58275 2.69458 2.71008 2.72104 2.73866 2.74544 2.76338 2.77867 2.78792 2.84240 2.85277 3.03383 3.05556 3.10174 3.11934 3.14719 3.16330 3.19933 3.21214 3.23099 3.23721 3.24875 3.28616 3.29143 3.29640 3.33267 3.36645 3.38157 3.39901 3.41778 3.42660 3.45149 3.46467 3.47584 3.48817 3.50051 3.54117 3.57742 3.59458 3.61901 3.63991 3.76978 3.82157 3.86862 3.90518 3.94719 3.98973 3.99189 3.99347 4.02864 4.03345 4.11255 4.13270 4.14203 4.15724 4.17556 4.20952 4.23291 4.26458 4.29328 4.32647 4.35842 4.37446 4.43545 4.65994 4.66588 4.67362 4.68052 4.76521 4.77608 4.85431 4.87231 4.89647 4.97749 5.00971 5.01063 5.01154 5.01370 5.02145 5.03489 5.03906 5.04034 5.07043 5.10680 5.15238 5.16028 5.17742 5.19603 5.23912 5.25097 5.26420 5.27696 5.29903 5.31384 5.32457 5.32997 5.35034 5.35777 5.38691 5.38876 5.43127 5.45276 5.45777 5.46298 5.47184 5.49482 5.52872 5.58048 5.59053 5.59434 5.59859 5.60117 5.60489 5.60862 5.65688 5.66264 5.72367 5.72939 5.73771 5.80011 5.84416 5.90885 6.04856 6.07782 6.86004 6.91126 6.95612 6.97765 6.98739 7.00727 7.01228 7.02422 7.06858 7.07503 7.14988 14.33226 14.33739 14.34341 14.35475 14.36114 14.36217 14.36530 14.37500 14.39732 14.40439 14.40747 14.41234 14.42093 14.46500 14.47127 14.48820 14.54257 14.56497 14.63438 14.64231 14.65165 14.65546 14.67593 14.68467 15.03119 15.05412 15.05700 15.07522 15.08169 15.10389 50.01631 50.02770 50.03024 50.03360 50.05368 50.20222 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 -1.223119 0.563270 0.246949 0.557339 0.527660 0.300949 -0.860578 0.427899 -0.857730 0.292666 0.428071 0.525086 -0.834646 0.301540 -0.846103 0.283661 -0.832915 -1.00000 1.4362 2.5391 2.5613 3.8820 -79.8506 -51.3762 -41.8657 -1.5329 -4.8714 6.8584 -22.1531 6.3213 15.8318 -1.5329 -4.8714 6.8584 44.0926 27.0570 12.4819 -23.1783 2.2566 16.5378 6.7105 6.3358 -1.1124 -9.4905 -1329.2123 -600.6437 -103.0978 -56.5078 -75.0645 38.7382 32.4921 -6.9140 10.1869 -334.7630 -200.3430 -114.6948 23.8190 -3.9173 -10.6225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF23water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4159883 RMSD=4.667e-09 Dipole=0.0636103,0.4875609,-1.4459969 Quadrupole=-10.0445443,7.9748829,2.0696615,1.5311435,9.9813919,-8.3670927 PG=C01 [X(H11O6)] 0 0.6117864515 0.5049885871 -0.538404005 0 0.3396429364 0.9302260356 1.0187356613 0 0.9011460739 1.3000855092 -1.0014347244 0 -0.9821584439 0.2790791233 -0.877507758 0 0.7972508225 -0.7609058468 -1.6369207847 0 2.9830721928 -1.3875046876 -0.0512722272 0 -2.5522391234 0.4134615039 1.6985475042 0 -1.6406258761 0.6769721045 1.9398119639 0 0.1387105602 1.1746306312 1.9748484608 0 0.6925546225 0.5877388451 2.5031329124 0 -2.4801445331 0.2707653357 0.7327575235 0 1.9890383226 -0.2085127395 0.1188749687 0 0.9162198317 -1.5238164028 -2.2690356754 0 0.0246691429 -1.7241623489 -2.5763753028 0 -1.9553095209 0.0769368781 -1.0351831698 0 -2.2866221524 0.8167804139 -1.5576387885 0 2.788420448 -0.6427142975 0.5291989815