Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF31 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:-.4596,-.2686,-1.1103;1.0342,.1968,-.8448;-.8571,-.2489,-1.9853;-.787,1.3987,-.6632;.1329,-1.8312,-1.1165;-.1532,.1986,1.8647;-1.7581,-.6476,1.0861;-2.3144,.1322,1.1697;1.9344,.4928,-.51;1.9515,1.4378,-.6867;-1.3263,-.5406,.1834;1.1868,.6118,1.2655;.518,-2.7462,-1.1046;1.4216,-2.6083,-.8099;-.9198,2.3137,-.323;-.5141,2.2778,.548;.6699,.6633,2.0878; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187253/Gau-30501.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187253/" 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/ CONF31 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 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.5869 0.9613 1.757 1.6712 1.5808 1.0051 0.9852 0.9928 1.9744 0.9712 0.9615 1.0063 0.9615 1.9302 0.9727 0.9604 0.9614 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 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 122.3841 81.6391 86.6239 115.4427 97.7674 99.3461 121.4469 162.6145 81.5359 92.0915 95.0716 87.6689 103.8811 104.1312 88.7212 96.622 103.6698 102.7821 103.3412 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 1 9 1 1 1 7 1 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 7 17 9 15 13 17 7 17 6 6 9 2 12 4 6 6 9 2 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 170.1394 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 174.1972 177.7817 170.5455 171.0008 171.2772 179.6359 178.0999 179.5483 176.5338 179.5273 176.6078 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 10 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 9 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 6 9.5894 102.8636 -159.8225 -66.5483 -67.1556 26.1185 96.9694 -169.7564 64.5394 159.4467 -28.1448 66.7625 163.9315 -101.1611 -105.0015 -10.0941 8.6244 130.7905 -37.4427 -106.7294 -58.2905 -179.7468 -9.0931 59.745 -114.7004 -11.1959 11.9946 115.75 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 304 204 288.7717603183 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00187 0.00254 0.00297 0.00432 0.00535 0.01041 0.01078 0.01184 0.01495 0.01578 0.01774 0.02066 0.02569 0.02766 0.03130 0.03710 0.03958 0.04713 0.05002 0.05658 0.06650 0.07158 0.07576 0.08081 0.09028 0.09383 0.09577 0.09792 0.10139 0.10817 0.12209 0.15724 0.16213 0.42538 0.45737 0.46996 0.50125 0.50577 0.52174 0.54411 0.55031 0.55175 0.55412 0.55523 -8.99250485e-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 3.11388 1.82096 3.24871 3.19376 3.11413 1.89455 1.88092 1.88631 3.57189 1.84865 1.82253 1.89376 1.82256 3.57731 1.84831 1.82184 1.82797 2.14939 1.41749 1.42483 1.95732 1.83748 1.79457 2.17644 2.64952 1.42130 1.47541 1.82705 1.56838 1.83315 1.83446 1.56392 1.82944 1.82338 1.79135 1.80909 2.94571 3.03773 3.13564 2.99005 2.94155 3.00210 3.08882 3.11528 3.13328 3.09753 3.17801 3.06473 0.27791 2.07820 -2.85503 -1.05474 -1.07484 0.72545 1.65843 -2.82447 1.05043 2.85257 -0.73190 1.07024 2.77800 -1.70305 -2.08962 -0.28748 0.05556 2.18851 -0.87132 -1.92403 -1.00970 -3.13541 -0.06968 0.99328 -2.16043 -0.33285 0.34805 2.17576 0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00031 0.00001 -0.00030 -0.00015 -0.00024 0.00005 0.00004 0.00003 0.00043 -0.00001 -0.00000 0.00004 -0.00000 0.00053 -0.00001 0.00000 0.00002 -0.00037 0.00019 0.00012 0.00067 0.00052 -0.00056 -0.00029 0.00005 -0.00003 0.00003 0.00011 -0.00025 0.00006 0.00005 -0.00020 -0.00014 0.00000 -0.00006 0.00003 -0.00017 0.00007 0.00015 0.00010 -0.00015 -0.00008 -0.00005 0.00007 0.00008 -0.00012 0.00019 0.00014 -0.00015 -0.00015 -0.00091 -0.00091 -0.00022 -0.00022 -0.00014 -0.00014 0.00115 0.00090 0.00035 0.00010 0.00053 0.00028 0.00046 0.00021 0.00088 0.00056 0.00012 0.00024 -0.00017 0.00016 0.00053 0.00047 -0.00008 -0.00007 -0.00003 -0.00003 0.00004 -0.00000 0.00062 -0.00007 -0.00017 0.00000 -0.00006 0.00002 0.00017 -0.00001 0.00001 0.00004 0.00001 0.00008 -0.00001 0.00001 0.00002 -0.00009 -0.00008 0.00001 0.00011 -0.00018 0.00028 -0.00003 -0.00010 0.00008 -0.00007 -0.00014 -0.00020 -0.00005 -0.00005 -0.00011 -0.00008 -0.00002 -0.00005 0.00006 -0.00003 -0.00007 -0.00022 -0.00002 0.00019 0.00004 -0.00003 0.00002 -0.00000 -0.00002 -0.00015 0.00007 -0.00016 -0.00033 0.00015 -0.00002 -0.00004 -0.00021 -0.00019 -0.00036 -0.00001 -0.00013 0.00027 0.00015 0.00033 0.00021 0.00023 0.00011 -0.00027 -0.00039 -0.00012 -0.00041 0.00019 0.00030 0.00021 0.00032 0.00033 0.00023 -0.00011 -0.00019 -0.00028 0.00000 0.00032 -0.00022 -0.00041 0.00005 -0.00001 0.00005 0.00061 -0.00002 0.00001 0.00008 0.00001 0.00061 -0.00002 0.00001 0.00003 -0.00045 0.00011 0.00013 0.00078 0.00034 -0.00028 -0.00033 -0.00005 0.00005 -0.00003 -0.00003 -0.00045 0.00001 -0.00000 -0.00031 -0.00022 -0.00002 -0.00011 0.00009 -0.00020 -0.00000 -0.00007 0.00008 0.00004 -0.00004 -0.00008 0.00008 0.00008 -0.00014 0.00004 0.00021 -0.00031 -0.00048 -0.00076 -0.00093 -0.00026 -0.00043 -0.00033 -0.00050 0.00114 0.00077 0.00062 0.00025 0.00086 0.00049 0.00070 0.00032 0.00061 0.00017 0.00000 -0.00018 0.00002 0.00046 0.00074 0.00079 0.00026 0.00016 -0.00014 -0.00022 3.11360 1.82096 3.24904 3.19354 3.11372 1.89460 1.88090 1.88636 3.57249 1.84863 1.82253 1.89383 1.82257 3.57792 1.84828 1.82184 1.82800 2.14894 1.41760 1.42496 1.95811 1.83782 1.79429 2.17612 2.64947 1.42134 1.47538 1.82702 1.56793 1.83316 1.83446 1.56360 1.82922 1.82337 1.79125 1.80917 2.94552 3.03773 3.13557 2.99012 2.94159 3.00206 3.08874 3.11536 3.13335 3.09739 3.17805 3.06495 0.27760 2.07772 -2.85580 -1.05567 -1.07510 0.72502 1.65809 -2.82497 1.05157 2.85334 -0.73127 1.07050 2.77886 -1.70256 -2.08892 -0.28715 0.05617 2.18868 -0.87131 -1.92420 -1.00968 -3.13495 -0.06894 0.99407 -2.16017 -0.33270 0.34791 2.17553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.001274 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.489894e-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 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.6478 0.9636 1.7191 1.6901 1.6479 1.0026 0.9953 0.9982 1.8902 0.9783 0.9644 1.0021 0.9645 1.893 0.9781 0.9641 0.9673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 123.1509 81.2162 81.6367 112.1464 105.2799 102.8215 124.7008 151.8064 81.4342 84.5348 104.6824 89.8615 105.0315 105.1067 89.6058 104.8192 104.4722 102.637 103.653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 9 1 1 1 7 1 2 4 5 6 11 12 2 4 5 6 11 9 15 13 17 7 17 9 15 13 17 7 6 6 9 2 12 4 6 6 9 2 12 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.7769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.049 179.6587 171.3171 168.5385 172.0075 176.9766 178.4924 179.5235 177.4752 182.0864 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 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 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 15.9229 119.072 -163.5814 -60.4323 -61.5838 41.5653 95.0209 -161.83 60.185 163.44 -41.9346 61.3204 159.1674 -97.5776 -119.7263 -16.4713 3.1833 125.3922 -49.9228 -110.2386 -57.8513 -179.6456 -3.9924 56.9105 -123.7833 -19.0712 19.9421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0153130366 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:-.4596,-.2686,-1.1103;1.0342,.1968,-.8449;-.8571,-.2489,-1.9853;-.787,1.3987,-.6632;.1329,-1.8312,-1.1165;-.1532,.1986,1.8647;-1.7581,-.6476,1.0861;-2.3144,.1322,1.1697;1.9344,.4927,-.51;1.9515,1.4377,-.6867;-1.3263,-.5406,.1834;1.1868,.6117,1.2655;.518,-2.7462,-1.1046;1.4216,-2.6083,-.8099;-.9198,2.3137,-.323;-.5141,2.2778,.548;.6699,.6633,2.0878; 0.000000 1.586888 0.000000 0.961285 2.253070 0.000000 1.756968 2.189594 2.113655 0.000000 1.671231 2.235814 2.058853 3.388845 0.000000 3.027046 2.958282 3.939367 2.869190 3.617972 0.000000 2.579567 3.498310 3.225574 2.861904 3.134988 1.974370 0.000000 2.966354 3.908329 3.496089 2.701161 3.882085 2.271189 0.961522 0.000000 2.582842 1.005072 3.243352 2.872326 3.002377 3.175494 4.181213 4.582942 0.000000 2.983985 1.551319 3.524148 2.738872 3.765423 3.531965 4.610058 4.831994 0.961529 0.000000 1.580819 2.678174 2.238002 2.183645 2.341973 2.179276 1.006348 1.549692 3.490072 3.926140 0.000000 3.021602 2.156177 3.935264 2.869664 3.571132 1.524878 3.207902 3.535157 1.930161 2.253465 2.968881 0.000000 2.663522 2.999133 2.983857 4.367841 0.992772 4.235407 3.792545 4.634573 3.584750 4.442399 3.150404 4.164164 0.000000 3.017163 2.831870 3.484405 4.577690 1.535762 4.184690 4.189158 5.038436 3.157411 4.082437 3.579496 3.838081 0.960377 0.000000 2.738597 2.927781 3.055205 0.985203 4.349545 3.138051 3.384924 2.988613 3.390789 3.023907 2.927197 3.139689 5.317973 5.472216 0.000000 3.039224 2.944139 3.594349 1.521229 4.480326 2.487398 3.224138 2.868962 3.209538 2.882620 2.955591 2.486708 5.388560 5.428112 0.961447 0.000000 3.517450 2.991820 4.444626 3.198654 4.096245 0.971207 2.935538 3.167193 2.894274 3.152799 3.010137 0.972654 4.673259 4.434543 3.326076 2.525774 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:-.5981,.1788,-1.0554;-.399,-1.2399,-.373;-.8635,.2754,-1.9743;1.1296,.0062,-1.3242;-2.1052,.2045,-.3335;1.0004,.5911,1.4818;.2737,2.0973,.4323;1.1159,2.3395,.0367;-.1917,-2.0505,.1839;.5626,-2.4517,-.2572;-.1055,1.4168,-.2047;.8225,-.9196,1.3747;-2.9892,.19,.1179;-2.9388,-.5789,.6911;2.1076,-.1031,-1.3712;2.3552,-.2023,-.4475;1.326,-.2426,1.8587; 1.8419768 1.2905109 1.1739484 -19.10620 -19.10481 -19.10426 -19.10271 -19.10136 -19.06039 -1.00461 -0.99349 -0.99157 -0.99058 -0.98584 -0.91627 -0.51902 -0.51451 -0.51393 -0.51227 -0.50301 -0.42317 -0.39799 -0.39546 -0.39381 -0.38117 -0.36467 -0.31155 -0.31059 -0.30780 -0.30607 -0.30451 -0.27206 -0.27014 0.01432 0.05589 0.06360 0.07543 0.09598 0.10299 0.12252 0.12765 0.13535 0.15211 0.16695 0.16836 0.17149 0.17325 0.18031 0.19686 0.19956 0.21681 0.22286 0.23021 0.23109 0.24360 0.24887 0.26670 0.27133 0.27473 0.30569 0.31408 0.32878 0.32944 0.35710 0.39183 0.43208 0.44013 0.47421 0.52556 0.53826 0.54467 0.56311 0.56817 0.58617 0.61676 0.62479 0.63151 0.65352 0.66372 0.94686 0.95182 0.96650 0.97639 0.98871 0.99574 1.01495 1.02563 1.03476 1.04289 1.05214 1.06077 1.07447 1.09301 1.10290 1.10632 1.16134 1.21082 1.23885 1.24794 1.28097 1.30204 1.31548 1.32010 1.33089 1.36066 1.37999 1.40104 1.42295 1.44005 1.45555 1.47888 1.50559 1.53930 1.54948 1.56523 1.58406 1.59586 1.61375 1.63729 1.67362 1.71268 1.73427 1.76046 1.77422 1.80909 1.88541 2.05774 2.06084 2.08255 2.09976 2.11028 2.25520 2.31850 2.33686 2.47442 2.50003 2.50602 2.56127 2.59341 2.64565 2.65776 2.71022 2.73886 2.75044 2.78153 2.78683 2.86463 2.91257 3.09026 3.10451 3.10741 3.11830 3.13727 3.13951 3.14532 3.15201 3.15483 3.16276 3.20151 3.26824 3.31695 3.32818 3.33788 3.35162 3.35705 3.39251 3.67652 3.70517 3.73288 3.75645 3.81293 3.91803 3.92571 3.93815 3.95716 3.96768 3.97496 4.96288 4.98187 4.98335 5.03270 5.06129 5.13303 5.26273 5.33868 5.35639 5.36523 5.39149 5.44201 5.59909 5.68707 5.71235 5.71355 5.74492 5.78284 49.88687 49.90928 49.91605 49.92900 49.94044 50.04345 1-A. 2.3003 -1.7687 -2.5111 3.8374 -67.8798 -51.3086 -55.3884 5.4680 0.8853 -1.4756 -9.6876 6.8837 2.8039 5.4680 0.8853 -1.4756 38.7041 -9.9656 -22.7266 20.8215 -11.5039 15.4797 -32.6880 2.1721 -11.9270 5.6404 -955.4125 -465.0300 -374.9483 63.7865 7.0942 -2.8083 -5.7185 -0.2148 -0.2619 -174.5260 -223.4721 -130.5056 -10.1982 2.0124 8.4019 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; 0.000000 1.647793 0.000000 0.963612 2.319563 0.000000 1.719145 2.192147 2.181088 0.000000 1.690062 2.182067 2.123126 3.306549 0.000000 3.048673 2.960175 3.979327 2.802643 3.436151 0.000000 2.637197 3.509872 3.329980 2.899763 2.971361 1.890160 0.000000 3.084472 4.072109 3.653634 2.911012 3.766896 2.329580 0.964440 0.000000 2.637552 1.002554 3.313834 2.904214 2.890128 3.153553 4.138741 4.729806 0.000000 3.093270 1.561821 3.643568 2.927523 3.691183 3.666983 4.737553 5.189403 0.964458 0.000000 1.647925 2.734627 2.335001 2.197087 2.245318 2.137245 1.002133 1.560684 3.510815 4.083473 0.000000 3.049603 2.136014 3.975022 2.802060 3.413552 1.537966 3.153058 3.659228 1.893029 2.334027 2.962982 0.000000 2.688226 2.938666 3.053318 4.279340 0.998192 3.989770 3.548111 4.427621 3.439456 4.321171 3.013553 3.958331 0.000000 3.071335 2.772362 3.556480 4.500453 1.551394 3.993086 3.999592 4.911196 2.994815 3.914369 3.503175 3.655941 0.964076 0.000000 2.710868 2.919289 3.138615 0.995338 4.255090 3.024430 3.404090 3.208096 3.414121 3.232232 2.921747 3.024845 5.207295 5.365078 0.000000 3.013704 2.919029 3.664270 1.532213 4.316876 2.340589 3.188360 3.067085 3.208558 3.102947 2.914158 2.346143 5.188189 5.238568 0.967318 0.000000 3.532162 2.975491 4.475204 3.100397 3.928768 0.978263 2.860405 3.249187 2.863028 3.256348 2.977552 0.978082 4.449564 4.251470 3.161736 2.323842 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:-.5316,.1121,-1.2233;-.3717,-1.301,-.391;-.8176,.1527,-2.1426;1.1798,-.0383,-1.2876;-1.9917,.1608,-.3736;.9009,.6754,1.4082;.1411,2.0805,.3977;.8965,2.5467,.0207;-.2327,-2.0394,.2727;.4246,-2.619,-.1301;-.1354,1.4221,-.3054;.7672,-.856,1.3605;-2.8493,.1887,.1364;-2.8192,-.5919,.7013;2.1689,-.125,-1.2183;2.3118,-.1596,-.2623;1.2604,-.1409,1.81; 1.8643351 1.3531153 1.2202397 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= 3.20D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 9.05006054e-01 -6.95870653e-01 -9.87951461e-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 -0.001309265 0.000023906 -0.002034179 -0.001426990 -0.000457528 -0.000241628 -0.001065870 0.000077753 -0.002706012 0.001106253 -0.004715986 -0.001371897 -0.001845315 0.004446287 0.000722115 -0.004004985 -0.002065129 -0.000922455 0.000824157 -0.001945777 0.003117514 -0.002602859 0.002045376 0.001041334 0.002724069 -0.001354845 0.002005387 0.001161860 0.003084074 -0.000713475 0.000717443 -0.000019043 -0.001258384 0.002399238 -0.000000656 -0.003601850 -0.001155218 -0.004772239 -0.000913455 0.004017843 -0.000591444 0.001125198 -0.002419268 0.004326092 -0.002187167 0.001755299 0.000437308 0.004318538 0.001123609 0.001481851 0.003620417 0.004772239 0.002296905 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400289668693 -458.400290296117 -0.000000627424 -458.400290282504 0.000000013613 -458.400290309858 -0.000000027354 -458.400290310080 -0.000000000223 -458.400290310204 -0.000000000124 -458.400290310211 -0.000000000007 -458.400290310 7 4.568301305325e+02 -1.676550881759e+03 4.705597043813e+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) PT4104.399S Tue Jul 18 13:16:29 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 -1.147677 0.418335 0.287455 0.421088 0.446058 0.367348 -0.772432 0.302455 -0.768148 0.304737 0.433566 0.377284 -0.771191 0.305287 -0.750801 0.310357 -0.763720 -1.00000 -19.10869 -19.10837 -19.10410 -19.10232 -19.10085 -19.05946 -1.00417 -0.99417 -0.98910 -0.98683 -0.98424 -0.91226 -0.52396 -0.51821 -0.51088 -0.50955 -0.50000 -0.42106 -0.39879 -0.39440 -0.39162 -0.37733 -0.36598 -0.31342 -0.31147 -0.30699 -0.30552 -0.30274 -0.27034 -0.26922 0.01558 0.05759 0.06349 0.07475 0.09444 0.10430 0.12353 0.12974 0.13515 0.15487 0.16504 0.16761 0.17183 0.17613 0.18480 0.19946 0.20611 0.21874 0.22418 0.22659 0.23125 0.24933 0.25309 0.26380 0.26665 0.27784 0.29975 0.30659 0.30986 0.32569 0.36120 0.38983 0.41327 0.43077 0.47625 0.52869 0.53634 0.54315 0.55879 0.56181 0.58591 0.59446 0.61786 0.62611 0.63409 0.68299 0.95145 0.96006 0.96468 0.97610 0.98900 0.99411 1.01257 1.02206 1.02851 1.04733 1.05511 1.07158 1.07752 1.10844 1.11099 1.11654 1.15235 1.21427 1.22639 1.24798 1.27349 1.28600 1.31180 1.32965 1.33103 1.36525 1.38634 1.41338 1.42538 1.44687 1.46532 1.50245 1.50981 1.54007 1.55253 1.56860 1.59318 1.60259 1.61684 1.64283 1.67176 1.72017 1.74366 1.76760 1.77588 1.81470 1.88888 2.04473 2.05073 2.08046 2.09107 2.12359 2.25835 2.30846 2.33999 2.48184 2.50488 2.53539 2.55953 2.58948 2.62872 2.66709 2.71143 2.72910 2.75978 2.77790 2.79631 2.84635 2.87728 3.08183 3.08999 3.10056 3.11355 3.12785 3.13015 3.14056 3.14538 3.14846 3.16066 3.18544 3.23476 3.29804 3.31779 3.32016 3.33380 3.34031 3.39914 3.70186 3.70648 3.71904 3.74570 3.79158 3.89872 3.92413 3.92600 3.93834 3.95446 3.97365 4.96693 4.98315 4.99815 5.03227 5.05529 5.12877 5.23659 5.33455 5.34603 5.36323 5.38521 5.44749 5.60724 5.67517 5.67728 5.69498 5.71379 5.76141 49.88657 49.89904 49.90613 49.91734 49.93989 50.04599 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 -1.139321 0.398364 0.296703 0.407059 0.421476 0.393474 -0.755318 0.306181 -0.757230 0.306792 0.405314 0.394914 -0.757833 0.307923 -0.747964 0.308680 -0.789213 -1.00000 5.92238517e-01 -6.98122641e-01 -9.34793989e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5053 -1.7745 -2.3760 3.3257 -69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929 -12.9100 11.0596 1.8504 6.3029 1.9001 -1.4929 23.2196 -7.7276 -24.7880 22.6891 -10.6452 16.3038 -29.3707 0.8857 -11.1764 3.7838 -904.2138 -392.8215 -355.4625 57.7321 18.2062 7.1949 -2.9562 -2.5877 -1.0825 -173.8170 -209.6126 -128.5145 -11.9726 5.4351 7.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4002903 2.068E-9 1.403E-5 8.4729972,-10.438426,1.9654288,1.3980456,-2.3304765,-2.5115641 C01 [X(H11O6)] 0.0834059 1.0299994 -0.8025623 -0.000019061 -0.000036659 -0.000005963 -0.000001130 0.000009881 -0.000007506 -0.000001505 0.000010433 0.000004430 0.000003650 0.000040883 0.000026631 -0.000006601 0.000011775 0.000016155 0.000014041 0.000007468 0.000001875 -0.000013824 -0.000028400 0.000022884 -0.000000132 0.000007806 0.000004928 0.000016799 -0.000014986 -0.000014826 -0.000009440 0.000012693 -0.000011045 0.000016520 0.000001620 -0.000012947 -0.000005880 0.000006207 0.000008934 -0.000000217 -0.000012252 0.000001135 0.000003783 0.000004065 -0.000005650 -0.000015253 -0.000005112 -0.000015119 0.000010608 -0.000004526 0.000008932 0.000007642 -0.000010896 -0.000022850 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; Gaussian 16 GINC-CIBELES2-167 LAMSABHI Optimization acidity/ CONF31 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; Optimization acidity/ CONF31 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/CONF31/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 6 7 7 9 9 12 13 15 2 3 4 5 11 9 15 13 7 17 8 11 10 12 17 14 16 1.6478 0.9636 1.7191 1.6901 1.6479 1.0026 0.9953 0.9982 1.8902 0.9783 0.9644 1.0021 0.9645 1.893 0.9781 0.9641 0.9673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 8 2 2 10 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 13 15 17 3 4 5 11 4 5 11 5 11 11 8 11 11 10 12 12 14 16 12 123.1509 81.2162 81.6367 112.1464 105.2799 102.8215 124.7008 151.8064 81.4342 84.5348 104.6824 89.8615 105.0315 105.1067 89.6058 104.8192 104.4722 102.637 103.653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 9 1 1 1 7 1 9 2 4 5 6 11 12 2 4 5 6 11 12 9 15 13 17 7 17 9 15 13 17 7 17 6 6 9 2 12 4 6 6 9 2 12 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.7769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.049 179.6587 171.3171 168.5385 172.0075 176.9766 178.4924 179.5235 177.4752 182.0864 175.5964 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 2 2 3 3 4 4 5 5 3 3 4 4 5 5 11 11 2 3 4 11 2 3 5 11 8 11 2 10 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 9 9 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 6 8 6 8 6 8 6 8 10 12 10 12 10 12 10 12 14 14 14 14 16 16 16 16 12 12 6 6 15.9229 119.072 -163.5814 -60.4323 -61.5838 41.5653 95.0209 -161.83 60.185 163.44 -41.9346 61.3204 159.1674 -97.5776 -119.7263 -16.4713 3.1833 125.3922 -49.9228 -110.2386 -57.8513 -179.6456 -3.9924 56.9105 -123.7833 -19.0712 19.9421 124.6616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00039 0.00122 0.00161 0.00187 0.00232 0.00374 0.00572 0.00674 0.00701 0.00788 0.00814 0.00859 0.01263 0.01345 0.01494 0.01618 0.01667 0.01823 0.01894 0.01999 0.02356 0.02443 0.02520 0.02641 0.02827 0.03091 0.03997 0.06819 0.07657 0.08344 0.09283 0.12921 0.14171 0.39110 0.39373 0.41579 0.42951 0.46028 0.46793 0.51454 0.52764 0.52831 0.52864 0.53015 Angle between quadratic step and forces= 76.29 degrees. 1 2 3 0.01328230 0.00009384 0.00000000 0.00007275 0.00001256 0.00001256 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 3.11388 1.82096 3.24871 3.19376 3.11413 1.89455 1.88092 1.88631 3.57189 1.84865 1.82253 1.89376 1.82256 3.57731 1.84831 1.82184 1.82797 2.14939 1.41749 1.42483 1.95732 1.83748 1.79457 2.17644 2.64952 1.42130 1.47541 1.82705 1.56838 1.83315 1.83446 1.56392 1.82944 1.82338 1.79135 1.80909 2.94571 3.03773 3.13564 2.99005 2.94155 3.00210 3.08882 3.11528 3.13328 3.09753 3.17801 3.06473 0.27791 2.07820 -2.85503 -1.05474 -1.07484 0.72545 1.65843 -2.82447 1.05043 2.85257 -0.73190 1.07024 2.77800 -1.70305 -2.08962 -0.28748 0.05556 2.18851 -0.87132 -1.92403 -1.00970 -3.13541 -0.06968 0.99328 -2.16043 -0.33285 0.34805 2.17576 0.00000 -0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 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 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 -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 -0.00110 -0.00001 0.00154 0.00039 -0.00115 0.00020 -0.00019 -0.00007 0.00155 -0.00016 0.00001 0.00021 0.00001 0.00310 -0.00025 0.00001 -0.00029 -0.00497 -0.00149 -0.00098 0.00852 0.00388 0.00553 -0.00356 -0.00932 -0.00178 -0.00258 -0.00046 -0.00427 -0.00022 -0.00012 -0.00473 -0.00185 -0.00002 0.00086 0.00101 0.00009 0.00093 -0.00147 0.00436 -0.00022 0.00463 0.00068 0.00064 -0.00166 0.00094 -0.00117 0.00107 -0.01509 -0.01698 -0.01425 -0.01615 -0.01074 -0.01263 -0.01870 -0.02059 0.01716 0.01364 0.01325 0.00973 0.02301 0.01949 0.01772 0.01419 0.00621 0.00065 -0.00221 -0.00338 -0.00571 -0.00021 0.00271 0.00393 0.01844 0.01749 -0.01584 -0.01683 -0.00110 -0.00001 0.00154 0.00039 -0.00115 0.00020 -0.00019 -0.00007 0.00155 -0.00016 0.00001 0.00021 0.00001 0.00310 -0.00025 0.00001 -0.00029 -0.00496 -0.00146 -0.00094 0.00851 0.00389 0.00553 -0.00356 -0.00932 -0.00178 -0.00257 -0.00046 -0.00430 -0.00022 -0.00012 -0.00476 -0.00185 -0.00002 0.00086 0.00098 0.00006 0.00093 -0.00147 0.00433 -0.00026 0.00461 0.00069 0.00064 -0.00167 0.00095 -0.00118 0.00104 -0.01510 -0.01699 -0.01425 -0.01614 -0.01074 -0.01263 -0.01870 -0.02059 0.01716 0.01364 0.01324 0.00972 0.02302 0.01950 0.01772 0.01420 0.00620 0.00065 -0.00219 -0.00338 -0.00570 -0.00021 0.00271 0.00393 0.01844 0.01748 -0.01583 -0.01683 3.11278 1.82095 3.25025 3.19415 3.11297 1.89476 1.88072 1.88624 3.57343 1.84849 1.82254 1.89397 1.82258 3.58040 1.84805 1.82184 1.82767 2.14443 1.41603 1.42388 1.96583 1.84137 1.80010 2.17288 2.64020 1.41952 1.47284 1.82659 1.56408 1.83293 1.83434 1.55916 1.82759 1.82336 1.79221 1.81006 2.94577 3.03866 3.13417 2.99437 2.94129 3.00671 3.08951 3.11592 3.13161 3.09848 3.17682 3.06577 0.26281 2.06121 -2.86929 -1.07088 -1.08558 0.71282 1.63972 -2.84506 1.06759 2.86621 -0.71866 1.07996 2.80102 -1.68355 -2.07190 -0.27328 0.06176 2.18916 -0.87351 -1.92741 -1.01540 -3.13562 -0.06698 0.99720 -2.14198 -0.31538 0.33222 2.15893 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000009 0.053555 0.013295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.974470e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 290.7699786231 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) -0.0154367580 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.647793 0.000000 0.963612 2.319563 0.000000 1.719145 2.192147 2.181088 0.000000 1.690062 2.182067 2.123126 3.306549 0.000000 3.048673 2.960175 3.979327 2.802643 3.436151 0.000000 2.637197 3.509872 3.329980 2.899763 2.971361 1.890160 0.000000 3.084472 4.072109 3.653634 2.911012 3.766896 2.329580 0.964440 0.000000 2.637552 1.002554 3.313834 2.904214 2.890128 3.153553 4.138741 4.729806 0.000000 3.093270 1.561821 3.643568 2.927523 3.691183 3.666983 4.737553 5.189403 0.964458 0.000000 1.647925 2.734627 2.335001 2.197087 2.245318 2.137245 1.002133 1.560684 3.510815 4.083473 0.000000 3.049603 2.136014 3.975022 2.802060 3.413552 1.537966 3.153058 3.659228 1.893029 2.334027 2.962982 0.000000 2.688226 2.938666 3.053318 4.279340 0.998192 3.989770 3.548111 4.427621 3.439456 4.321171 3.013553 3.958331 0.000000 3.071335 2.772362 3.556480 4.500453 1.551394 3.993086 3.999592 4.911196 2.994815 3.914369 3.503175 3.655941 0.964076 0.000000 2.710868 2.919289 3.138615 0.995338 4.255090 3.024430 3.404090 3.208096 3.414121 3.232232 2.921747 3.024845 5.207295 5.365078 0.000000 3.013704 2.919029 3.664270 1.532213 4.316876 2.340589 3.188360 3.067085 3.208558 3.102947 2.914158 2.346143 5.188189 5.238568 0.967318 0.000000 3.532162 2.975491 4.475204 3.100397 3.928768 0.978263 2.860405 3.249187 2.863028 3.256348 2.977552 0.978082 4.449564 4.251470 3.161736 2.323842 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:-.5316,.1121,-1.2233;-.3717,-1.301,-.391;-.8176,.1527,-2.1426;1.1798,-.0383,-1.2876;-1.9917,.1608,-.3736;.9009,.6754,1.4082;.1411,2.0805,.3977;.8965,2.5467,.0207;-.2327,-2.0394,.2727;.4246,-2.619,-.1301;-.1354,1.4221,-.3054;.7672,-.856,1.3605;-2.8493,.1887,.1364;-2.8192,-.5919,.7013;2.1689,-.125,-1.2183;2.3118,-.1596,-.2623;1.2604,-.1409,1.81; 1.8643351 1.3531153 1.2202397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.20D-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 -458.400290310201 -458.400290310 1 4.568301317066e+02 -1.676550874886e+03 4.705596963341e+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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.94D+01 1.46D+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= 1.15D+00 1.56D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.76D-02 1.71D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 6.98D-05 1.24D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.88D-07 5.81D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 3.05D-10 1.84D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 2.06D-13 4.78D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.66D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.114 0.806 72.139 -0.206 -0.405 68.739 64.600 0.541 65.493 -0.046 -0.894 63.969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1321.900S Tue Jul 18 13:19:16 2023 -19.10869 -19.10837 -19.10410 -19.10232 -19.10085 -19.05946 -1.00417 -0.99417 -0.98910 -0.98683 -0.98424 -0.91226 -0.52396 -0.51821 -0.51088 -0.50955 -0.50000 -0.42106 -0.39879 -0.39440 -0.39162 -0.37733 -0.36598 -0.31342 -0.31147 -0.30699 -0.30552 -0.30274 -0.27034 -0.26922 0.01558 0.05759 0.06349 0.07475 0.09444 0.10430 0.12353 0.12974 0.13515 0.15487 0.16504 0.16761 0.17183 0.17613 0.18480 0.19946 0.20611 0.21874 0.22418 0.22659 0.23125 0.24933 0.25309 0.26380 0.26665 0.27784 0.29975 0.30659 0.30986 0.32569 0.36120 0.38983 0.41327 0.43077 0.47625 0.52869 0.53634 0.54315 0.55879 0.56181 0.58591 0.59446 0.61786 0.62611 0.63409 0.68299 0.95145 0.96006 0.96468 0.97610 0.98900 0.99411 1.01257 1.02206 1.02851 1.04733 1.05511 1.07158 1.07752 1.10844 1.11099 1.11654 1.15235 1.21427 1.22639 1.24798 1.27349 1.28600 1.31180 1.32965 1.33103 1.36525 1.38634 1.41338 1.42538 1.44687 1.46532 1.50245 1.50981 1.54007 1.55253 1.56860 1.59318 1.60259 1.61684 1.64283 1.67176 1.72017 1.74366 1.76760 1.77588 1.81470 1.88888 2.04473 2.05073 2.08046 2.09107 2.12359 2.25835 2.30846 2.33999 2.48184 2.50488 2.53539 2.55953 2.58948 2.62872 2.66709 2.71143 2.72910 2.75978 2.77790 2.79631 2.84635 2.87728 3.08183 3.08999 3.10056 3.11355 3.12785 3.13015 3.14056 3.14538 3.14846 3.16066 3.18544 3.23476 3.29804 3.31779 3.32016 3.33380 3.34031 3.39914 3.70186 3.70648 3.71904 3.74570 3.79158 3.89872 3.92413 3.92600 3.93834 3.95446 3.97365 4.96693 4.98315 4.99815 5.03227 5.05529 5.12877 5.23659 5.33455 5.34603 5.36323 5.38521 5.44749 5.60724 5.67517 5.67728 5.69498 5.71379 5.76141 49.88657 49.89904 49.90613 49.91734 49.93989 50.04599 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 -1.139321 0.398364 0.296703 0.407059 0.421476 0.393474 -0.755318 0.306181 -0.757230 0.306792 0.405314 0.394914 -0.757833 0.307923 -0.747964 0.308680 -0.789213 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.842618 -0.043823 -0.052075 -0.028433 -0.032225 -0.000825 -1.00000 5.92238516e-01 -6.98122657e-01 -9.34794043e-01 7.11135020e+01 8.05804130e-01 7.21386812e+01 -2.05527743e-01 -4.04972813e-01 6.87391625e+01 -12.8595 -0.0006 -0.0002 0.0006 3.9548 12.7015 21.3018 55.9546 67.0343 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 18.0503 55.8203 66.1474 82.2194 93.8055 108.7148 122.7957 162.9280 165.2421 195.9865 240.7905 253.5940 267.8151 271.2626 280.3993 357.2067 387.4390 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21 0.108323e+01 0.034719 0.079944 22 0.107163e+01 0.030043 0.069178 23 0.106774e+01 0.028465 0.065544 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.494671e+06 5.694316 13.111647 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5053 -1.7745 -2.3760 3.3257 -69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929 -12.9100 11.0596 1.8504 6.3029 1.9001 -1.4929 23.2196 -7.7276 -24.7880 22.6891 -10.6452 16.3038 -29.3707 0.8857 -11.1764 3.7838 -904.2138 -392.8215 -355.4625 57.7321 18.2062 7.1949 -2.9562 -2.5877 -1.0825 -173.8170 -209.6125 -128.5145 -11.9726 5.4351 7.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4002903 6.172E-10 1.403E-5 0.1313912 0.1463622 -458.2539281 -458.2529839 -458.3106264 8.4729973,-10.4384261,1.9654288,1.3980454,-2.3304766,-2.5115641 C01 [X(H11O6)] 0.0834059 1.0299994 -0.8025623 -1.5063676 0.0715539 0.1557108 0.0694811 -1.7677264 -0.051228 0.150408 -0.0312933 -1.1964947 1.2189274 0.2519956 0.2226863 0.2629001 0.4346291 0.1193186 0.2503515 0.122619 0.4415444 0.3053573 -0.0147335 -0.0785236 -0.0138573 0.3831912 -0.0024614 -0.0841268 -0.0022701 0.1340559 0.408798 -0.0377701 -0.0605305 -0.0810195 1.0896274 0.3060998 -0.0893738 0.393044 0.5115928 0.5343681 -0.4276977 0.0145589 -0.3689566 1.1408454 -0.0851338 0.0367852 -0.1440087 0.4250151 0.7446548 0.1837258 0.1346705 0.1517258 0.5094867 0.033435 0.0799317 0.0112292 0.3851876 -1.0395436 -0.2553894 0.1387616 -0.2566867 -0.8094458 -0.0252067 0.2186979 -0.0464597 -1.2621375 0.345873 0.0806282 0.0120207 0.097236 0.3363613 0.0151407 -0.0410306 0.0577811 0.3766512 -1.3387276 -0.180967 0.0338869 -0.1443052 -0.7251384 -0.1482857 -0.0221477 -0.1912051 -1.0581877 0.3907479 0.0371088 -0.0453671 -0.0161675 0.2830633 0.0525824 -0.0211835 0.0849798 0.3861805 0.5518188 0.1026274 -0.3945718 0.1008085 0.3998794 -0.0975388 -0.4164713 -0.1139611 1.1338436 0.5161046 -0.0424789 -0.2411424 -0.0209514 0.406117 -0.0398724 -0.1886649 -0.0048813 0.7129293 -0.8217314 0.3094808 0.0385811 0.320344 -1.2210901 0.0695209 0.0273359 0.0904967 -0.9405223 0.2812953 -0.0245097 -0.0442593 -0.0943993 0.3323956 -0.0231624 -0.0461697 -0.0047864 0.4342473 -0.8959079 -0.0103957 0.0858318 -0.0087727 -1.2143392 -0.2304011 0.0856952 -0.2274992 -0.9065615 0.4268327 -0.0152633 -0.0166888 0.0191402 0.3867475 0.0164243 0.0086582 -0.0641555 0.3991598 -1.1224999 -0.0279152 0.0443751 -0.0165196 -0.964604 0.0907688 0.0513047 0.0703703 -0.9765038 72.1054973|-0.105625|70.5800756|-1.2557234|0.5861445|69.3057727 -0.000019059 -0.000036659 -0.000005958 -0.000001129 0.000009881 -0.000007505 -0.000001507 0.000010433 0.000004426 0.000003650 0.000040878 0.000026629 -0.000006602 0.000011778 0.000016153 0.000014032 0.000007463 0.000001872 -0.000013822 -0.000028400 0.000022884 -0.000000134 0.000007808 0.000004928 0.000016796 -0.000014990 -0.000014825 -0.000009440 0.000012697 -0.000011046 0.000016521 0.000001620 -0.000012946 -0.000005876 0.000006207 0.000008927 -0.000000219 -0.000012254 0.000001136 0.000003786 0.000004066 -0.000005648 -0.000015253 -0.000005109 -0.000015119 0.000010609 -0.000004526 0.000008934 0.000007646 -0.000010892 -0.000022842 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; 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/ CONF31 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 30 290.7699786231 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) -0.0154367580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.647793 0.000000 0.963612 2.319563 0.000000 1.719145 2.192147 2.181088 0.000000 1.690062 2.182067 2.123126 3.306549 0.000000 3.048673 2.960175 3.979327 2.802643 3.436151 0.000000 2.637197 3.509872 3.329980 2.899763 2.971361 1.890160 0.000000 3.084472 4.072109 3.653634 2.911012 3.766896 2.329580 0.964440 0.000000 2.637552 1.002554 3.313834 2.904214 2.890128 3.153553 4.138741 4.729806 0.000000 3.093270 1.561821 3.643568 2.927523 3.691183 3.666983 4.737553 5.189403 0.964458 0.000000 1.647925 2.734627 2.335001 2.197087 2.245318 2.137245 1.002133 1.560684 3.510815 4.083473 0.000000 3.049603 2.136014 3.975022 2.802060 3.413552 1.537966 3.153058 3.659228 1.893029 2.334027 2.962982 0.000000 2.688226 2.938666 3.053318 4.279340 0.998192 3.989770 3.548111 4.427621 3.439456 4.321171 3.013553 3.958331 0.000000 3.071335 2.772362 3.556480 4.500453 1.551394 3.993086 3.999592 4.911196 2.994815 3.914369 3.503175 3.655941 0.964076 0.000000 2.710868 2.919289 3.138615 0.995338 4.255090 3.024430 3.404090 3.208096 3.414121 3.232232 2.921747 3.024845 5.207295 5.365078 0.000000 3.013704 2.919029 3.664270 1.532213 4.316876 2.340589 3.188360 3.067085 3.208558 3.102947 2.914158 2.346143 5.188189 5.238568 0.967318 0.000000 3.532162 2.975491 4.475204 3.100397 3.928768 0.978263 2.860405 3.249187 2.863028 3.256348 2.977552 0.978082 4.449564 4.251470 3.161736 2.323842 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:-.5316,.1121,-1.2233;-.3717,-1.301,-.391;-.8176,.1527,-2.1426;1.1798,-.0383,-1.2876;-1.9917,.1608,-.3736;.9009,.6754,1.4082;.1411,2.0805,.3977;.8965,2.5467,.0207;-.2327,-2.0394,.2727;.4246,-2.619,-.1301;-.1354,1.4221,-.3054;.7672,-.856,1.3605;-2.8493,.1887,.1364;-2.8192,-.5919,.7013;2.1689,-.125,-1.2183;2.3118,-.1596,-.2623;1.2604,-.1409,1.81; 1.8643351 1.3531153 1.2202397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.20D-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 -458.400290310212 -458.400290310 1 4.568301299165e+02 -1.676550874250e+03 4.705596974880e+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. PT40.900S Tue Jul 18 13:19:22 2023 -19.10869 -19.10837 -19.10410 -19.10232 -19.10085 -19.05946 -1.00417 -0.99417 -0.98910 -0.98683 -0.98424 -0.91226 -0.52396 -0.51821 -0.51088 -0.50955 -0.50000 -0.42106 -0.39879 -0.39440 -0.39162 -0.37733 -0.36598 -0.31342 -0.31147 -0.30699 -0.30552 -0.30274 -0.27034 -0.26922 0.01558 0.05759 0.06349 0.07475 0.09444 0.10430 0.12353 0.12974 0.13515 0.15487 0.16504 0.16761 0.17183 0.17613 0.18480 0.19946 0.20611 0.21874 0.22418 0.22659 0.23125 0.24933 0.25309 0.26380 0.26665 0.27784 0.29975 0.30659 0.30986 0.32569 0.36120 0.38983 0.41327 0.43077 0.47625 0.52869 0.53634 0.54315 0.55879 0.56181 0.58591 0.59446 0.61786 0.62611 0.63409 0.68299 0.95145 0.96006 0.96468 0.97610 0.98900 0.99411 1.01257 1.02206 1.02851 1.04733 1.05511 1.07158 1.07752 1.10844 1.11099 1.11654 1.15235 1.21427 1.22639 1.24798 1.27349 1.28600 1.31180 1.32965 1.33103 1.36525 1.38634 1.41338 1.42538 1.44687 1.46532 1.50245 1.50981 1.54007 1.55253 1.56860 1.59318 1.60259 1.61684 1.64283 1.67176 1.72017 1.74366 1.76760 1.77588 1.81470 1.88888 2.04473 2.05073 2.08046 2.09107 2.12359 2.25835 2.30846 2.33999 2.48184 2.50488 2.53539 2.55953 2.58948 2.62872 2.66709 2.71143 2.72910 2.75978 2.77790 2.79631 2.84635 2.87728 3.08183 3.08999 3.10056 3.11355 3.12785 3.13015 3.14056 3.14538 3.14846 3.16066 3.18544 3.23476 3.29804 3.31779 3.32016 3.33380 3.34031 3.39914 3.70186 3.70648 3.71904 3.74570 3.79158 3.89872 3.92413 3.92600 3.93834 3.95446 3.97365 4.96693 4.98315 4.99815 5.03227 5.05529 5.12877 5.23659 5.33455 5.34603 5.36323 5.38521 5.44749 5.60724 5.67517 5.67728 5.69498 5.71379 5.76141 49.88657 49.89904 49.90613 49.91734 49.93989 50.04599 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 -1.139321 0.398364 0.296703 0.407059 0.421476 0.393474 -0.755318 0.306181 -0.757230 0.306792 0.405314 0.394914 -0.757833 0.307923 -0.747964 0.308680 -0.789213 -1.00000 1.5053 -1.7745 -2.3760 3.3257 -69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929 -12.9100 11.0596 1.8504 6.3029 1.9001 -1.4929 23.2196 -7.7276 -24.7880 22.6891 -10.6452 16.3038 -29.3707 0.8857 -11.1764 3.7838 -904.2138 -392.8215 -355.4625 57.7321 18.2062 7.1949 -2.9562 -2.5877 -1.0825 -173.8170 -209.6126 -128.5145 -11.9726 5.4351 7.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF31 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4002903 RMSD=4.381e-10 Dipole=0.0834059,1.0299994,-0.8025623 Quadrupole=8.4729969,-10.4384259,1.965429,1.3980454,-2.3304764,-2.5115639 PG=C01 [X(H11O6)] 0 -0.5190730429 -0.1804246682 -1.2134017513 0 1.0448031047 0.232435917 -0.8986635631 0 -0.8899383411 -0.2009238915 -2.1025511681 0 -0.7790045936 1.4231814851 -0.6509580902 0 0.1150462403 -1.7368863005 -1.0355511413 0 -0.1838705041 0.1894245669 1.794131873 0 -1.6898209412 -0.7097441746 1.0896352794 0 -2.4218476944 -0.0940034919 1.2126957319 0 1.948818899 0.4356704219 -0.515824125 0 2.1436483744 1.3375954315 -0.7964515622 0 -1.3565871068 -0.5350337299 0.1608182315 0 1.1669862532 0.620149051 1.198312034 0 0.4927751095 -2.6538225337 -0.9218138616 0 1.4143843982 -2.5064839255 -0.6802152798 0 -0.8835797684 2.3209865479 -0.2341753006 0 -0.4716633442 2.2011043338 0.6328069173 0 0.6286600326 0.6887345438 2.0120345555 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; 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/ CONF31 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 30 290.7699786231 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) -0.0154367580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.647793 0.000000 0.963612 2.319563 0.000000 1.719145 2.192147 2.181088 0.000000 1.690062 2.182067 2.123126 3.306549 0.000000 3.048673 2.960175 3.979327 2.802643 3.436151 0.000000 2.637197 3.509872 3.329980 2.899763 2.971361 1.890160 0.000000 3.084472 4.072109 3.653634 2.911012 3.766896 2.329580 0.964440 0.000000 2.637552 1.002554 3.313834 2.904214 2.890128 3.153553 4.138741 4.729806 0.000000 3.093270 1.561821 3.643568 2.927523 3.691183 3.666983 4.737553 5.189403 0.964458 0.000000 1.647925 2.734627 2.335001 2.197087 2.245318 2.137245 1.002133 1.560684 3.510815 4.083473 0.000000 3.049603 2.136014 3.975022 2.802060 3.413552 1.537966 3.153058 3.659228 1.893029 2.334027 2.962982 0.000000 2.688226 2.938666 3.053318 4.279340 0.998192 3.989770 3.548111 4.427621 3.439456 4.321171 3.013553 3.958331 0.000000 3.071335 2.772362 3.556480 4.500453 1.551394 3.993086 3.999592 4.911196 2.994815 3.914369 3.503175 3.655941 0.964076 0.000000 2.710868 2.919289 3.138615 0.995338 4.255090 3.024430 3.404090 3.208096 3.414121 3.232232 2.921747 3.024845 5.207295 5.365078 0.000000 3.013704 2.919029 3.664270 1.532213 4.316876 2.340589 3.188360 3.067085 3.208558 3.102947 2.914158 2.346143 5.188189 5.238568 0.967318 0.000000 3.532162 2.975491 4.475204 3.100397 3.928768 0.978263 2.860405 3.249187 2.863028 3.256348 2.977552 0.978082 4.449564 4.251470 3.161736 2.323842 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:-.5316,.1121,-1.2233;-.3717,-1.301,-.391;-.8176,.1527,-2.1426;1.1798,-.0383,-1.2876;-1.9917,.1608,-.3736;.9009,.6754,1.4082;.1411,2.0805,.3977;.8965,2.5467,.0207;-.2327,-2.0394,.2727;.4246,-2.619,-.1301;-.1354,1.4221,-.3054;.7672,-.856,1.3605;-2.8493,.1887,.1364;-2.8192,-.5919,.7013;2.1689,-.125,-1.2183;2.3118,-.1596,-.2623;1.2604,-.1409,1.81; 1.8643351 1.3531153 1.2202397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.20D-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 -458.400290310212 -458.400290310 1 4.568301299165e+02 -1.676550874250e+03 4.705596974880e+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. PT335.500S Tue Jul 18 13:20:09 2023 -19.10869 -19.10837 -19.10410 -19.10232 -19.10085 -19.05946 -1.00417 -0.99417 -0.98910 -0.98683 -0.98424 -0.91226 -0.52396 -0.51821 -0.51088 -0.50955 -0.50000 -0.42106 -0.39879 -0.39440 -0.39162 -0.37733 -0.36598 -0.31342 -0.31147 -0.30699 -0.30552 -0.30274 -0.27034 -0.26922 0.01558 0.05759 0.06349 0.07475 0.09444 0.10430 0.12353 0.12974 0.13515 0.15487 0.16504 0.16761 0.17183 0.17613 0.18480 0.19946 0.20611 0.21874 0.22418 0.22659 0.23125 0.24933 0.25309 0.26380 0.26665 0.27784 0.29975 0.30659 0.30986 0.32569 0.36120 0.38983 0.41327 0.43077 0.47625 0.52869 0.53634 0.54315 0.55879 0.56181 0.58591 0.59446 0.61786 0.62611 0.63409 0.68299 0.95145 0.96006 0.96468 0.97610 0.98900 0.99411 1.01257 1.02206 1.02851 1.04733 1.05511 1.07158 1.07752 1.10844 1.11099 1.11654 1.15235 1.21427 1.22639 1.24798 1.27349 1.28600 1.31180 1.32965 1.33103 1.36525 1.38634 1.41338 1.42538 1.44687 1.46532 1.50245 1.50981 1.54007 1.55253 1.56860 1.59318 1.60259 1.61684 1.64283 1.67176 1.72017 1.74366 1.76760 1.77588 1.81470 1.88888 2.04473 2.05073 2.08046 2.09107 2.12359 2.25835 2.30846 2.33999 2.48184 2.50488 2.53539 2.55953 2.58948 2.62872 2.66709 2.71143 2.72910 2.75978 2.77790 2.79631 2.84635 2.87728 3.08183 3.08999 3.10056 3.11355 3.12785 3.13015 3.14056 3.14538 3.14846 3.16066 3.18544 3.23476 3.29804 3.31779 3.32016 3.33380 3.34031 3.39914 3.70186 3.70648 3.71904 3.74570 3.79158 3.89872 3.92413 3.92600 3.93834 3.95446 3.97365 4.96693 4.98315 4.99815 5.03227 5.05529 5.12877 5.23659 5.33455 5.34603 5.36323 5.38521 5.44749 5.60724 5.67517 5.67728 5.69498 5.71379 5.76141 49.88657 49.89904 49.90613 49.91734 49.93989 50.04599 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 -1.139321 0.398364 0.296703 0.407059 0.421476 0.393474 -0.755318 0.306181 -0.757230 0.306792 0.405314 0.394914 -0.757833 0.307923 -0.747964 0.308680 -0.789213 -1.00000 1.5053 -1.7745 -2.3760 3.3257 -69.3298 -45.3602 -54.5695 6.3029 1.9001 -1.4929 -12.9100 11.0596 1.8504 6.3029 1.9001 -1.4929 23.2196 -7.7276 -24.7880 22.6891 -10.6452 16.3038 -29.3707 0.8857 -11.1764 3.7838 -904.2138 -392.8215 -355.4625 57.7321 18.2062 7.1949 -2.9562 -2.5877 -1.0825 -173.8170 -209.6126 -128.5145 -11.9726 5.4351 7.1680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF31 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4002903 RMSD=4.381e-10 Dipole=0.0834059,1.0299994,-0.8025623 Quadrupole=8.4729969,-10.4384259,1.965429,1.3980454,-2.3304764,-2.5115639 PG=C01 [X(H11O6)] 0 -0.5190730429 -0.1804246682 -1.2134017513 0 1.0448031047 0.232435917 -0.8986635631 0 -0.8899383411 -0.2009238915 -2.1025511681 0 -0.7790045936 1.4231814851 -0.6509580902 0 0.1150462403 -1.7368863005 -1.0355511413 0 -0.1838705041 0.1894245669 1.794131873 0 -1.6898209412 -0.7097441746 1.0896352794 0 -2.4218476944 -0.0940034919 1.2126957319 0 1.948818899 0.4356704219 -0.515824125 0 2.1436483744 1.3375954315 -0.7964515622 0 -1.3565871068 -0.5350337299 0.1608182315 0 1.1669862532 0.620149051 1.198312034 0 0.4927751095 -2.6538225337 -0.9218138616 0 1.4143843982 -2.5064839255 -0.6802152798 0 -0.8835797684 2.3209865479 -0.2341753006 0 -0.4716633442 2.2011043338 0.6328069173 0 0.6286600326 0.6887345438 2.0120345555 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:-.5191,-.1804,-1.2134;1.0448,.2324,-.8987;-.8899,-.2009,-2.1026;-.779,1.4232,-.651;.115,-1.7369,-1.0356;-.1839,.1894,1.7941;-1.6898,-.7097,1.0896;-2.4218,-.094,1.2127;1.9488,.4357,-.5158;2.1436,1.3376,-.7965;-1.3566,-.535,.1608;1.167,.6201,1.1983;.4928,-2.6538,-.9218;1.4144,-2.5065,-.6802;-.8836,2.321,-.2342;-.4717,2.2011,.6328;.6287,.6887,2.012; 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/ CONF31 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 30 290.7699786231 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) -0.0154367580 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.647793 0.000000 0.963612 2.319563 0.000000 1.719145 2.192147 2.181088 0.000000 1.690062 2.182067 2.123126 3.306549 0.000000 3.048673 2.960175 3.979327 2.802643 3.436151 0.000000 2.637197 3.509872 3.329980 2.899763 2.971361 1.890160 0.000000 3.084472 4.072109 3.653634 2.911012 3.766896 2.329580 0.964440 0.000000 2.637552 1.002554 3.313834 2.904214 2.890128 3.153553 4.138741 4.729806 0.000000 3.093270 1.561821 3.643568 2.927523 3.691183 3.666983 4.737553 5.189403 0.964458 0.000000 1.647925 2.734627 2.335001 2.197087 2.245318 2.137245 1.002133 1.560684 3.510815 4.083473 0.000000 3.049603 2.136014 3.975022 2.802060 3.413552 1.537966 3.153058 3.659228 1.893029 2.334027 2.962982 0.000000 2.688226 2.938666 3.053318 4.279340 0.998192 3.989770 3.548111 4.427621 3.439456 4.321171 3.013553 3.958331 0.000000 3.071335 2.772362 3.556480 4.500453 1.551394 3.993086 3.999592 4.911196 2.994815 3.914369 3.503175 3.655941 0.964076 0.000000 2.710868 2.919289 3.138615 0.995338 4.255090 3.024430 3.404090 3.208096 3.414121 3.232232 2.921747 3.024845 5.207295 5.365078 0.000000 3.013704 2.919029 3.664270 1.532213 4.316876 2.340589 3.188360 3.067085 3.208558 3.102947 2.914158 2.346143 5.188189 5.238568 0.967318 0.000000 3.532162 2.975491 4.475204 3.100397 3.928768 0.978263 2.860405 3.249187 2.863028 3.256348 2.977552 0.978082 4.449564 4.251470 3.161736 2.323842 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:-.5316,.1121,-1.2233;-.3717,-1.301,-.391;-.8176,.1527,-2.1426;1.1798,-.0383,-1.2876;-1.9917,.1608,-.3736;.9009,.6754,1.4082;.1411,2.0805,.3977;.8965,2.5467,.0207;-.2327,-2.0394,.2727;.4246,-2.619,-.1301;-.1354,1.4221,-.3054;.7672,-.856,1.3605;-2.8493,.1887,.1364;-2.8192,-.5919,.7013;2.1689,-.125,-1.2183;2.3118,-.1596,-.2623;1.2604,-.1409,1.81; 1.8643351 1.3531153 1.2202397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.09D-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 -458.404335709799 -458.416213960937 -0.011878251138 -458.416276411625 -0.000062450688 -458.416290320817 -0.000013909192 -458.416298489882 -0.000008169066 -458.416298510844 -0.000000020961 -458.416298581500 -0.000000070657 -458.416298581584 -0.000000000084 -458.416298581691 -0.000000000107 -458.416298582 9 4.567814670628e+02 -1.676732541585e+03 4.707740194055e+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. PT460.100S Tue Jul 18 13:21:07 2023 -19.10837 -19.10808 -19.10382 -19.10230 -19.10066 -19.05925 -1.00284 -0.99287 -0.98790 -0.98552 -0.98288 -0.91145 -0.52263 -0.51682 -0.50956 -0.50818 -0.49868 -0.42068 -0.39895 -0.39464 -0.39184 -0.37745 -0.36584 -0.31376 -0.31164 -0.30745 -0.30564 -0.30295 -0.27007 -0.26890 0.01460 0.05615 0.06191 0.07288 0.09366 0.10238 0.12276 0.12861 0.13403 0.15386 0.16320 0.16577 0.17012 0.17401 0.18283 0.19710 0.20432 0.21575 0.22174 0.22468 0.22849 0.24555 0.24781 0.25993 0.26344 0.26885 0.29055 0.30123 0.30601 0.32353 0.35081 0.37675 0.39466 0.42000 0.46316 0.49701 0.50591 0.51555 0.51738 0.53096 0.53162 0.55159 0.55547 0.56192 0.56728 0.59503 0.61781 0.62940 0.63534 0.66371 0.67118 0.70336 0.71459 0.73532 0.75993 0.77199 0.78629 0.80289 0.81405 0.83076 0.85070 0.85162 0.86273 0.87767 0.88000 0.90064 0.91162 0.92201 0.92658 0.93283 0.94440 0.95205 0.97211 0.98939 1.00348 1.01913 1.02793 1.03048 1.04192 1.04996 1.05465 1.05976 1.07908 1.08937 1.10634 1.11051 1.12474 1.14108 1.15747 1.16888 1.17932 1.19723 1.21778 1.22258 1.24043 1.26491 1.27126 1.28989 1.31658 1.33560 1.35148 1.36655 1.39079 1.39527 1.40899 1.48350 1.48588 1.49841 1.52715 1.53410 1.55258 1.55534 1.58405 1.58904 1.59901 1.60356 1.62655 1.65829 1.68706 1.68833 1.78058 1.86412 1.91655 1.95014 1.96103 1.98129 2.01397 2.14560 2.16475 2.25367 2.27631 2.43719 2.59021 2.67441 2.68685 2.74304 2.76230 2.76866 2.77964 2.80521 2.83436 2.85350 2.92482 3.01882 3.06624 3.11852 3.12607 3.15389 3.16141 3.18960 3.19526 3.20552 3.25055 3.26669 3.32620 3.36024 3.37900 3.39722 3.39921 3.40395 3.42844 3.45371 3.45649 3.46986 3.47485 3.51230 3.54549 3.54862 3.56975 3.58235 3.58758 3.61143 3.61892 3.74287 3.83341 3.84777 3.90000 3.94793 3.98996 4.00571 4.00786 4.04313 4.05027 4.10863 4.12667 4.14455 4.17027 4.19080 4.20396 4.28381 4.28731 4.31188 4.37626 4.38294 4.40355 4.44330 4.65231 4.66498 4.67145 4.69380 4.78867 4.79897 4.84211 4.88582 4.92475 4.99553 5.00938 5.01205 5.01321 5.01349 5.03310 5.03999 5.05087 5.05828 5.12639 5.15334 5.17743 5.18700 5.20912 5.22136 5.22367 5.25403 5.25845 5.28518 5.30926 5.31398 5.32092 5.33601 5.36708 5.36829 5.39308 5.39904 5.43462 5.44351 5.45972 5.46838 5.48266 5.49042 5.54776 5.56587 5.59076 5.59286 5.60260 5.60641 5.61362 5.62941 5.67389 5.68665 5.70342 5.73506 5.75220 5.77864 5.87061 5.91777 6.02257 6.03215 6.87712 6.91789 6.96782 6.99166 6.99889 7.00799 7.01231 7.03740 7.06406 7.07700 7.17415 14.33217 14.34017 14.35021 14.35916 14.36464 14.37067 14.38247 14.38677 14.39462 14.40458 14.41071 14.43146 14.43973 14.44641 14.46117 14.47877 14.56665 14.59181 14.64086 14.64276 14.65932 14.70057 14.70476 14.71113 15.03781 15.05880 15.06562 15.08264 15.09473 15.09626 50.01517 50.03397 50.03952 50.04768 50.05245 50.19674 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 -1.165833 0.494948 0.255025 0.493417 0.512139 0.424913 -0.788095 0.275933 -0.797411 0.276720 0.485741 0.428928 -0.822874 0.299669 -0.843930 0.329735 -0.859026 -1.00000 1.4392 -1.6640 -2.1809 3.0978 -68.0325 -45.0649 -53.7928 5.8959 1.7994 -1.4886 -12.4025 10.5652 1.8373 5.8959 1.7994 -1.4886 22.3026 -7.4466 -23.9293 21.7657 -9.6941 15.8721 -27.7702 0.8530 -9.9536 3.8148 -886.5100 -390.6419 -350.3727 53.3677 16.9637 6.6708 -2.6222 -2.1048 -1.1595 -172.2567 -205.2776 -127.5103 -11.9679 4.4928 6.7309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-167 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF31water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4162986 RMSD=6.685e-09 Dipole=0.0839329,0.970553,-0.7323843 Quadrupole=8.1039909,-9.9540883,1.8500974,1.3963079,-2.1358257,-2.4337355 PG=C01 [X(H11O6)] 0 -0.5190730429 -0.1804246682 -1.2134017513 0 1.0448031047 0.232435917 -0.8986635631 0 -0.8899383411 -0.2009238915 -2.1025511681 0 -0.7790045936 1.4231814851 -0.6509580902 0 0.1150462403 -1.7368863005 -1.0355511413 0 -0.1838705041 0.1894245669 1.794131873 0 -1.6898209412 -0.7097441746 1.0896352794 0 -2.4218476944 -0.0940034919 1.2126957319 0 1.948818899 0.4356704219 -0.515824125 0 2.1436483744 1.3375954315 -0.7964515622 0 -1.3565871068 -0.5350337299 0.1608182315 0 1.1669862532 0.620149051 1.198312034 0 0.4927751095 -2.6538225337 -0.9218138616 0 1.4143843982 -2.5064839255 -0.6802152798 0 -0.8835797684 2.3209865479 -0.2341753006 0 -0.4716633442 2.2011043338 0.6328069173 0 0.6286600326 0.6887345438 2.0120345555