Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF18 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:-.4493,.1782,-.9818;.5566,1.4985,-.7073;-.7584,.118,-1.8906;-1.6022,1.2646,-.3475;.9647,-.5953,-1.0211;1.5085,-1.6697,.7757;-1.5331,-1.5097,.6578;-1.1487,-.8781,-.0262;1.1705,2.2349,-.4565;1.4373,2.0115,.439;-1.9634,-.9283,1.2911;.1472,-1.85,1.414;1.8613,-1.0449,-.9765;2.4707,-.3171,-.8223;-2.2249,1.9305,.035;-1.6468,2.6571,.2802;1.0957,-1.9441,1.6127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187260/Gau-2943.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187260/" 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/ CONF18 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 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 12 10 17 14 16 1.6824 0.9619 1.7064 1.6121 1.5868 0.991 0.9886 1.004 1.8934 0.9727 1.0072 0.9614 1.8738 0.9607 0.9737 0.9616 0.9604 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 8 11 2 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 12 12 10 6 14 14 16 12 113.2929 81.0073 81.7253 133.4473 100.0125 103.2262 112.6853 155.1095 84.3847 94.7018 103.8202 92.6216 104.2023 103.6003 91.2905 103.5472 102.6808 103.2562 102.1505 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 13 1 7 1 1 1 13 1 7 2 4 5 6 8 12 2 4 5 6 8 12 9 15 13 17 7 17 9 15 13 17 7 17 14 11 10 4 6 2 14 11 10 4 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.6775 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 181.5371 176.2468 167.3134 176.2584 169.1684 185.3533 176.8049 177.5294 172.932 175.3309 187.73 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 4 5 8 2 2 3 3 4 4 8 8 2 3 5 8 8 11 5 14 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 13 13 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 12 11 12 11 12 11 12 10 10 10 10 6 14 6 14 6 14 6 14 16 16 16 16 6 6 12 12 52.0418 -52.4739 -118.8521 136.6322 -20.5413 -125.057 134.5459 30.0302 -172.1296 90.9243 -71.7224 16.5454 102.767 -0.0936 -145.4502 111.6892 55.7023 -47.1584 -30.5693 -133.4299 -5.5703 -117.5827 39.4723 130.218 -22.5707 -126.4997 22.7527 125.8906 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 304 204 281.4228255128 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= 4.01D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 55 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00007 0.00027 0.00055 0.00128 0.00201 0.00522 0.00726 0.00983 0.01143 0.01239 0.01314 0.01785 0.01867 0.02098 0.02346 0.02712 0.02953 0.03456 0.03630 0.04006 0.05575 0.06049 0.06269 0.06906 0.07477 0.07704 0.07922 0.08406 0.09477 0.09862 0.13241 0.13456 0.15619 0.38885 0.43316 0.45985 0.48694 0.50698 0.52057 0.54946 0.55049 0.55330 0.55730 0.56086 -1.04381062e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 3.19142 1.82246 3.18804 3.10484 3.08942 1.88513 1.88555 1.90162 3.50549 1.84948 1.90288 1.82265 3.49314 1.82203 1.85044 1.82287 1.82192 1.88904 1.41684 1.41945 2.47382 1.84957 1.86996 1.91063 2.54780 1.44084 1.63394 1.83129 1.66884 1.97509 1.82530 1.66415 1.83031 1.98445 1.82390 1.78720 3.14214 3.11694 3.14780 2.93356 3.09018 2.95364 3.17531 3.12682 3.09356 3.01701 3.11614 3.27510 0.94810 -1.06258 -2.03803 2.23448 -0.21492 -2.22560 2.33560 0.32492 -1.97497 2.49599 -0.13782 1.34708 2.15410 0.13370 -2.27015 1.99263 1.09047 -0.92993 -0.32340 -2.34381 0.03337 -1.82664 1.09096 2.57084 -0.24354 -2.11788 0.23626 2.10570 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 -0.00000 -0.00015 0.00009 -0.00030 -0.00005 0.00001 0.00002 0.00010 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00000 -0.00001 -0.00005 0.00009 -0.00003 0.00010 -0.00018 0.00012 -0.00001 0.00007 0.00020 -0.00018 -0.00004 0.00007 -0.00007 0.00008 -0.00013 -0.00013 -0.00003 0.00008 -0.00009 -0.00009 -0.00006 -0.00021 0.00018 0.00019 -0.00038 -0.00015 0.00002 -0.00003 0.00005 0.00030 -0.00032 0.00036 0.00036 0.00014 0.00014 0.00003 0.00003 0.00010 0.00010 0.00037 0.00051 0.00047 0.00006 0.00012 0.00023 0.00002 0.00013 0.00016 0.00027 -0.00001 0.00010 0.00015 0.00017 0.00021 0.00012 -0.00032 -0.00023 0.00030 0.00011 0.00003 0.00001 -0.00001 -0.00001 -0.00015 0.00001 0.00002 -0.00001 0.00003 0.00001 0.00005 0.00001 -0.00004 0.00002 0.00004 0.00002 0.00002 -0.00015 -0.00023 0.00006 0.00026 -0.00001 -0.00008 -0.00013 0.00002 0.00023 0.00014 0.00005 0.00007 -0.00021 -0.00010 -0.00008 0.00010 0.00007 -0.00008 0.00009 0.00015 0.00013 0.00022 -0.00016 -0.00027 0.00026 0.00006 0.00016 0.00023 -0.00008 -0.00048 0.00031 -0.00041 -0.00012 -0.00027 0.00002 -0.00022 0.00006 -0.00023 0.00006 -0.00033 -0.00024 -0.00037 -0.00006 -0.00006 -0.00018 -0.00016 -0.00028 0.00030 0.00017 -0.00028 -0.00040 -0.00037 -0.00016 -0.00074 -0.00011 0.00022 0.00013 -0.00000 0.00007 0.00031 0.00000 -0.00016 0.00008 -0.00045 -0.00004 0.00002 0.00002 0.00012 -0.00001 0.00007 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00000 -0.00020 -0.00014 0.00002 0.00035 -0.00020 0.00004 -0.00014 0.00009 0.00043 -0.00004 0.00000 0.00013 -0.00028 -0.00002 -0.00021 -0.00002 0.00005 0.00000 0.00001 0.00006 0.00007 0.00001 0.00002 -0.00008 -0.00011 -0.00009 0.00018 0.00020 -0.00003 -0.00017 -0.00001 -0.00005 0.00023 -0.00013 0.00016 -0.00019 0.00009 -0.00013 0.00015 0.00004 0.00027 0.00011 -0.00000 0.00006 0.00005 -0.00014 -0.00015 0.00046 0.00044 -0.00029 -0.00030 -0.00022 0.00000 -0.00053 0.00002 -0.00010 -0.00010 0.00029 0.00017 3.19173 1.82247 3.18788 3.10492 3.08897 1.88509 1.88557 1.90164 3.50562 1.84948 1.90295 1.82265 3.49308 1.82203 1.85043 1.82288 1.82192 1.88884 1.41670 1.41948 2.47417 1.84937 1.87000 1.91049 2.54789 1.44127 1.63390 1.83129 1.66897 1.97481 1.82528 1.66395 1.83029 1.98450 1.82390 1.78720 3.14220 3.11701 3.14781 2.93358 3.09010 2.95353 3.17523 3.12701 3.09376 3.01698 3.11596 3.27509 0.94805 -1.06235 -2.03815 2.23464 -0.21512 -2.22551 2.33547 0.32507 -1.97493 2.49626 -0.13772 1.34708 2.15417 0.13375 -2.27028 1.99248 1.09093 -0.92949 -0.32369 -2.34411 0.03315 -1.82664 1.09043 2.57086 -0.24364 -2.11798 0.23655 2.10588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.000715 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.204730e-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 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 12 10 17 14 16 1.6888 0.9644 1.687 1.643 1.6348 0.9976 0.9978 1.0063 1.855 0.9787 1.007 0.9645 1.8485 0.9642 0.9792 0.9646 0.9641 -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 8 11 2 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 12 12 10 6 14 14 16 12 108.2339 81.179 81.3287 141.7396 105.9725 107.1408 109.471 145.9782 82.554 93.6179 104.9252 95.6176 113.1646 104.582 95.349 104.8693 113.7008 104.5015 102.3987 -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 13 1 7 1 1 1 13 1 2 4 5 6 8 12 2 4 5 6 8 9 15 13 17 7 17 9 15 13 17 7 14 11 10 4 6 2 14 11 10 4 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.0312 -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 = 0.0 178.5877 180.3555 168.0808 177.054 169.231 181.9321 179.1538 177.2478 172.862 178.5416 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 4 5 8 2 2 3 3 4 4 8 8 2 3 5 8 8 11 5 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 13 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 11 12 11 12 11 12 11 12 10 10 10 10 6 14 6 14 6 14 6 14 16 16 16 16 6 6 12 54.3223 -60.8812 -116.7703 128.0261 -12.3142 -127.5177 133.82 18.6165 -113.1573 143.0097 -7.8967 77.1819 123.4211 7.6605 -130.0699 114.1695 62.4795 -53.2811 -18.5296 -134.2902 1.9119 -104.6588 62.5076 147.2983 -13.9538 -121.3457 13.5366 -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) -0.0141734344 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:-.4493,.1782,-.9817;.5566,1.4985,-.7073;-.7584,.118,-1.8906;-1.6022,1.2646,-.3475;.9647,-.5953,-1.0211;1.5085,-1.6697,.7757;-1.5331,-1.5097,.6578;-1.1487,-.8781,-.0262;1.1705,2.2349,-.4565;1.4373,2.0115,.439;-1.9634,-.9283,1.2911;.1472,-1.85,1.414;1.8613,-1.0449,-.9765;2.4707,-.3171,-.8223;-2.2249,1.9305,.035;-1.6468,2.6571,.2802;1.0957,-1.944,1.6127; 0.000000 1.682364 0.000000 0.961906 2.243980 0.000000 1.706431 2.201088 2.099510 0.000000 1.612127 2.156067 2.057623 3.240643 0.000000 3.214959 3.625253 3.929873 4.421328 2.163037 0.000000 2.590667 3.908882 3.121487 2.951648 3.145410 3.048028 0.000000 1.586823 3.003344 2.149564 2.213596 2.352944 2.886228 1.007201 0.000000 2.670140 0.990985 3.202942 2.939624 2.893234 4.108314 4.751102 3.905704 0.000000 2.989795 1.533872 3.719400 3.227238 3.025021 3.697300 4.611958 3.905597 0.960711 0.000000 2.946633 4.029068 3.559472 2.761224 3.745779 3.587373 0.961395 1.549629 4.783457 4.575332 0.000000 3.195122 3.984910 3.951410 3.982969 2.858756 1.514260 1.873778 2.167520 4.607813 4.186433 2.306356 0.000000 2.614278 2.871052 3.008448 4.210111 1.004015 1.893424 3.795856 3.160864 3.391761 3.394827 4.447888 3.049719 0.000000 2.966006 2.640719 3.429010 4.395041 1.544385 2.304170 4.432104 3.748212 2.887409 2.842850 4.949940 3.570684 0.961639 0.000000 2.693890 2.911072 3.023825 0.988614 4.203304 5.239048 3.563889 3.008278 3.444250 3.685251 3.133498 4.671201 5.154818 5.275929 0.000000 3.028500 2.678198 3.456740 1.528109 4.369336 5.377944 4.185431 3.583216 2.942497 3.154895 3.738626 4.981712 5.252647 5.197672 0.960380 0.000000 3.690821 4.186159 4.468038 4.627860 2.962017 0.972719 2.830436 2.976567 4.663762 4.140169 3.239410 0.973700 2.845788 3.235273 5.341132 5.519748 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:.5639,.0699,.9029;1.1025,1.3458,-.0522;.8541,.1307,1.8179;1.9313,-.6767,.2068;-.7943,.9383,.8882;-2.3331,.2695,-.477;-.6295,-2.1428,.2773;-.1579,-1.3059,.5799;1.3564,2.0646,-.6854;.8531,1.8566,-1.4768;-.0519,-2.4982,-.4042;-1.921,-1.1743,-.6739;-1.6354,1.4796,.8013;-1.3671,2.2274,.2596;2.728,-1.0623,-.2336;2.993,-.3752,-.8501;-2.522,-.5011,-1.0397; 1.8138786 1.2951414 0.9160602 -19.10465 -19.10366 -19.10347 -19.10330 -19.10047 -19.06100 -1.00314 -0.99505 -0.99263 -0.98937 -0.98365 -0.91687 -0.51628 -0.51480 -0.51260 -0.50895 -0.50181 -0.42680 -0.40108 -0.39851 -0.38989 -0.38054 -0.36475 -0.30948 -0.30834 -0.30807 -0.30705 -0.30389 -0.27267 -0.27078 0.01337 0.05621 0.06084 0.07876 0.09447 0.10503 0.12085 0.12669 0.12981 0.15297 0.16028 0.16267 0.16980 0.17281 0.17903 0.18897 0.20246 0.21097 0.23011 0.23560 0.23895 0.24520 0.24836 0.26156 0.26611 0.28013 0.28525 0.30224 0.31936 0.32626 0.34755 0.35740 0.39869 0.42311 0.46609 0.51376 0.52626 0.53692 0.54602 0.56101 0.59365 0.59821 0.61827 0.62602 0.64303 0.65283 0.94530 0.95782 0.96102 0.97203 0.98152 0.98621 0.99892 1.01434 1.01888 1.03760 1.05161 1.05735 1.07745 1.08143 1.09247 1.12302 1.19006 1.21710 1.22909 1.24524 1.27850 1.28882 1.29523 1.30667 1.31944 1.33576 1.37145 1.40413 1.41807 1.44356 1.46199 1.47643 1.49731 1.52011 1.53343 1.55992 1.58234 1.59758 1.60052 1.63637 1.66369 1.69875 1.72717 1.76586 1.80140 1.80585 1.86544 2.05041 2.06576 2.07209 2.09052 2.09474 2.29354 2.35015 2.44896 2.46948 2.48037 2.51286 2.55897 2.59332 2.61264 2.65174 2.70052 2.74625 2.76630 2.77593 2.79765 2.87532 2.95300 3.07843 3.09879 3.11122 3.11719 3.12871 3.13310 3.14992 3.15574 3.15709 3.16326 3.20460 3.21903 3.24822 3.33707 3.34635 3.35333 3.36729 3.38606 3.66738 3.68987 3.72387 3.74669 3.76260 3.91908 3.92103 3.92779 3.95593 3.96561 3.97371 4.95796 4.96418 4.98561 5.02704 5.04063 5.17682 5.24608 5.33842 5.34984 5.36513 5.40807 5.43801 5.61703 5.65363 5.70242 5.70871 5.73025 5.76407 49.89128 49.90009 49.91602 49.92534 49.93594 50.03263 1-A. 2.4041 1.9367 -1.2920 3.3466 -78.0103 -58.6012 -43.8357 -3.0963 -2.5143 -0.4727 -17.8612 1.5479 16.3134 -3.0963 -2.5143 -0.4727 19.6781 -1.8056 3.2834 -19.7431 19.6609 7.9629 23.1149 2.8852 -14.0723 10.8508 -1106.3480 -640.2964 -172.9354 29.8697 -66.0856 -57.1619 29.2289 -11.5668 -15.5812 -319.4624 -200.0671 -129.5665 -16.6619 28.5306 3.7662 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; 0.000000 1.688828 0.000000 0.964405 2.191222 0.000000 1.687038 2.196457 2.161386 0.000000 1.643012 2.171392 2.136247 3.184383 0.000000 3.331908 3.997659 3.984231 4.469259 2.191299 0.000000 2.640782 4.091220 3.112963 2.953486 3.173769 3.039563 0.000000 1.634849 3.140181 2.157291 2.191801 2.389815 2.913650 1.006958 0.000000 2.686042 0.997565 3.134214 2.934116 2.931309 4.631451 5.007211 4.088589 0.000000 3.072966 1.552123 3.587820 3.631754 2.774553 4.273492 5.244823 4.374210 0.964177 0.000000 3.038535 4.300726 3.588487 2.798486 3.806061 3.672500 0.964505 1.563497 5.146543 5.472485 0.000000 3.319901 4.379795 3.983954 4.059932 2.898392 1.525862 1.848492 2.189816 5.151745 5.047213 2.397888 0.000000 2.648583 2.923913 3.087016 4.147021 1.006295 1.855026 3.799650 3.180351 3.484984 3.054477 4.484439 3.035502 0.000000 3.044031 2.755179 3.553810 4.366487 1.562470 2.410426 4.485304 3.811950 3.047027 2.403755 5.048812 3.671485 0.964622 0.000000 2.684570 2.949578 3.099163 0.997790 4.145272 5.266968 3.508921 2.944021 3.487097 4.255258 3.089567 4.712445 5.083148 5.243042 0.000000 3.076597 2.779066 3.526307 1.551414 4.394741 5.628386 4.295057 3.654206 3.044795 3.866123 3.900823 5.269077 5.282592 5.268137 0.964119 0.000000 3.841341 4.658086 4.523783 4.739921 3.003843 0.978705 2.811156 3.009548 5.322898 5.039210 3.348670 0.979208 2.815326 3.358721 5.431431 5.878079 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:.6105,-.0174,.8381;1.5601,1.1257,.0356;.855,-.0113,1.771;1.6936,-1.0663,.0812;-.5287,1.1479,.6285;-2.3846,.6859,-.441;-1.1094,-1.9593,.3437;-.4388,-1.2392,.5576;2.1144,1.7853,-.4672;1.4894,2.4637,-.7477;-.654,-2.5487,-.2691;-2.3195,-.8378,-.4899;-1.2438,1.8361,.4628;-.8268,2.4945,-.1057;2.3131,-1.6952,-.3839;2.9292,-1.1227,-.8553;-2.8566,-.086,-.8141; 1.8194345 1.2435452 0.8329062 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= 5.92D-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 9.45844663e-01 7.61946072e-01 -5.08292777e-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 -0.000959223 0.000630023 -0.001633916 -0.002778580 -0.003374928 -0.001160724 -0.001050890 -0.000169360 -0.002609058 0.003561677 -0.003662124 -0.001821546 -0.002538616 0.001131035 0.000413888 0.002078045 0.001038618 -0.004057331 0.000075291 -0.003771812 0.001232322 0.001235040 0.001565870 -0.001554224 0.001614893 0.004220107 -0.001709606 0.001942043 -0.000012608 0.003493176 -0.002582095 0.001224907 0.002599109 -0.004629546 0.000281096 -0.000677289 0.001961295 -0.003533527 0.000635788 0.003122115 0.001971970 -0.000084889 -0.004972262 0.000397183 0.001292600 0.001534103 0.003897349 0.001321529 0.002386709 -0.001833799 0.004320171 0.004972262 0.002400364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400560880391 -458.400562480294 -0.000001599903 -458.400562490902 -0.000000010608 -458.400562494871 -0.000000003969 -458.400562496889 -0.000000002018 -458.400562496906 -0.000000000018 -458.400562496923 -0.000000000017 -458.400562497 7 4.568376884580e+02 -1.649641236038e+03 4.570148381172e+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) PT10042.600S Tue Jul 18 13:29:13 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 -1.141202 0.412521 0.282333 0.426302 0.450990 0.377944 -0.770449 0.436868 -0.741035 0.296277 0.300844 0.375304 -0.789097 0.308993 -0.758436 0.307315 -0.775473 -1.00000 -19.10753 -19.10669 -19.10362 -19.10293 -19.09889 -19.06140 -1.00143 -0.99249 -0.99141 -0.98701 -0.98083 -0.91490 -0.51781 -0.51664 -0.51339 -0.50840 -0.50070 -0.42413 -0.40043 -0.39759 -0.38481 -0.37712 -0.36512 -0.31093 -0.30970 -0.30814 -0.30540 -0.30246 -0.27240 -0.27080 0.01328 0.05168 0.06014 0.08337 0.09638 0.10665 0.11744 0.13067 0.13225 0.14492 0.15676 0.16549 0.17531 0.17749 0.18166 0.18545 0.19723 0.21643 0.22414 0.23266 0.23904 0.24584 0.25079 0.25842 0.26324 0.27112 0.28201 0.30040 0.30915 0.31562 0.31731 0.32515 0.36719 0.38030 0.46181 0.52099 0.52921 0.53219 0.54743 0.56252 0.58660 0.59167 0.60291 0.62400 0.63066 0.64177 0.94597 0.95029 0.95936 0.96838 0.97725 0.98398 1.00182 1.01356 1.02005 1.03188 1.03987 1.05909 1.06939 1.07422 1.09092 1.11287 1.19538 1.22222 1.22754 1.26458 1.26756 1.28895 1.29230 1.31887 1.32210 1.32673 1.38578 1.39407 1.42080 1.43015 1.46465 1.47632 1.50180 1.51065 1.52304 1.53756 1.56404 1.58968 1.60615 1.62257 1.67586 1.68653 1.69210 1.76093 1.78738 1.79919 1.86364 2.04768 2.06535 2.07097 2.08292 2.08820 2.28320 2.34327 2.43841 2.45867 2.48086 2.51020 2.55880 2.57409 2.58845 2.62463 2.69137 2.74658 2.76108 2.77529 2.80297 2.86953 2.93408 3.06771 3.07716 3.09314 3.10401 3.12767 3.13071 3.14260 3.14422 3.16052 3.17179 3.19798 3.21343 3.22454 3.31837 3.33021 3.33950 3.34610 3.38125 3.68046 3.70377 3.70876 3.72450 3.74357 3.90621 3.90915 3.92353 3.93841 3.94563 3.96599 4.95026 4.96079 4.96194 5.00714 5.02121 5.20041 5.22807 5.33839 5.34460 5.34957 5.39417 5.41510 5.61350 5.63054 5.68010 5.68544 5.71608 5.72799 49.87950 49.88664 49.90852 49.91201 49.92895 50.02239 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 -1.115232 0.408186 0.280882 0.418926 0.421708 0.383314 -0.773499 0.431155 -0.755202 0.305292 0.311526 0.382160 -0.770638 0.309388 -0.760768 0.307838 -0.785036 -1.00000 1.16475185e+00 1.18465278e+00 -1.22345846e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9605 3.0111 -0.3110 4.2341 -82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299 -23.1461 9.1311 14.0150 0.3764 -1.2065 -1.4299 46.8051 32.0064 9.2592 -19.8453 -2.6582 14.3401 14.4802 0.3391 -21.0188 2.2893 -1234.2491 -575.7766 -132.0289 -34.3763 -71.1330 32.6976 -18.0329 -4.2669 -2.0030 -361.9335 -202.9863 -133.8915 7.8163 26.4249 -0.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005625 1.394E-9 6.474E-6 4.7878775,-11.8284327,7.0405552,7.7951811,-0.8198507,7.7311646 C01 [X(H11O6)] 0.7579099 1.3680013 -0.5737271 0.000001017 -0.000010813 -0.000000605 0.000006931 0.000000696 0.000008956 -0.000009876 0.000010008 0.000002165 -0.000002251 0.000007919 0.000010493 -0.000008782 0.000009636 0.000003588 0.000001505 0.000002356 -0.000015960 0.000010735 -0.000005786 -0.000007532 -0.000005522 0.000002544 -0.000008070 -0.000002316 0.000005438 0.000004940 -0.000001644 0.000000422 0.000003355 0.000003670 0.000001115 0.000003285 -0.000007079 -0.000007376 -0.000004098 0.000002147 -0.000012187 -0.000008186 0.000003571 0.000002481 -0.000002644 0.000009766 0.000002033 0.000004377 -0.000000791 -0.000001257 0.000009998 -0.000001081 -0.000007230 -0.000004062 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF18 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; Optimization acidity/ CONF18 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/CONF18/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 7 9 12 13 15 2 3 4 5 8 9 15 13 13 17 8 11 12 10 17 14 16 1.6888 0.9644 1.687 1.643 1.6348 0.9976 0.9978 1.0063 1.855 0.9787 1.007 0.9645 1.8485 0.9642 0.9792 0.9646 0.9641 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 8 11 2 5 5 6 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 13 13 15 17 3 4 5 8 4 5 8 5 8 8 11 12 12 10 6 14 14 16 12 108.2339 81.179 81.3287 141.7396 105.9725 107.1408 109.471 145.9782 82.554 93.6179 104.9252 95.6176 113.1646 104.582 95.349 104.8693 113.7008 104.5015 102.3987 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 13 1 7 1 1 1 13 1 7 2 4 5 6 8 12 2 4 5 6 8 12 9 15 13 17 7 17 9 15 13 17 7 17 14 11 10 4 6 2 14 11 10 4 6 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.0312 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 178.5877 180.3555 168.0808 177.054 169.231 181.9321 179.1538 177.2478 172.862 178.5416 187.6496 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 4 5 8 2 2 3 3 4 4 8 8 2 3 5 8 8 11 5 14 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 13 13 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 11 12 11 12 11 12 11 12 10 10 10 10 6 14 6 14 6 14 6 14 16 16 16 16 6 6 12 12 54.3223 -60.8812 -116.7703 128.0261 -12.3142 -127.5177 133.82 18.6165 -113.1573 143.0097 -7.8967 77.1819 123.4211 7.6605 -130.0699 114.1695 62.4795 -53.2811 -18.5296 -134.2902 1.9119 -104.6588 62.5076 147.2983 -13.9538 -121.3457 13.5366 120.648 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. 0.00013 0.00028 0.00045 0.00105 0.00172 0.00242 0.00298 0.00321 0.00541 0.00616 0.00702 0.00738 0.00840 0.00885 0.01332 0.01474 0.01609 0.01760 0.01806 0.01827 0.02006 0.02070 0.02561 0.02611 0.02666 0.02695 0.02861 0.03236 0.06933 0.07546 0.08003 0.09350 0.12854 0.14088 0.37865 0.38379 0.41813 0.42589 0.45583 0.46504 0.52463 0.52807 0.52827 0.53015 0.53121 Angle between quadratic step and forces= 68.83 degrees. 1 2 0.00055805 0.00000027 0.00000031 0.00000004 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 3.19142 1.82246 3.18804 3.10484 3.08942 1.88513 1.88555 1.90162 3.50549 1.84948 1.90288 1.82265 3.49314 1.82203 1.85044 1.82287 1.82192 1.88904 1.41684 1.41945 2.47382 1.84957 1.86996 1.91063 2.54780 1.44084 1.63394 1.83129 1.66884 1.97509 1.82530 1.66415 1.83031 1.98445 1.82390 1.78720 3.14214 3.11694 3.14780 2.93356 3.09018 2.95364 3.17531 3.12682 3.09356 3.01701 3.11614 3.27510 0.94810 -1.06258 -2.03803 2.23448 -0.21492 -2.22560 2.33560 0.32492 -1.97497 2.49599 -0.13782 1.34708 2.15410 0.13370 -2.27015 1.99263 1.09047 -0.92993 -0.32340 -2.34381 0.03337 -1.82664 1.09096 2.57084 -0.24354 -2.11788 0.23626 2.10570 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00038 0.00000 0.00019 -0.00017 -0.00041 -0.00004 -0.00003 0.00004 -0.00020 0.00003 0.00006 0.00001 -0.00033 -0.00000 0.00003 0.00001 -0.00001 -0.00006 -0.00048 -0.00013 0.00001 -0.00043 0.00053 0.00000 -0.00025 0.00047 0.00006 -0.00003 0.00027 -0.00116 -0.00002 -0.00008 0.00000 -0.00013 0.00004 -0.00003 0.00025 0.00003 0.00013 0.00021 -0.00019 -0.00033 -0.00011 0.00024 0.00004 -0.00002 -0.00010 -0.00023 -0.00100 0.00019 -0.00062 0.00057 -0.00090 0.00029 -0.00120 -0.00001 -0.00047 0.00014 0.00008 0.00011 -0.00017 -0.00002 -0.00029 -0.00014 0.00073 0.00088 -0.00018 -0.00003 0.00176 0.00190 0.00089 0.00175 -0.00004 0.00013 0.00045 0.00042 0.00038 0.00000 0.00019 -0.00017 -0.00041 -0.00004 -0.00003 0.00004 -0.00020 0.00003 0.00006 0.00001 -0.00033 -0.00000 0.00003 0.00001 -0.00001 -0.00006 -0.00048 -0.00013 0.00001 -0.00043 0.00053 0.00000 -0.00025 0.00047 0.00006 -0.00003 0.00027 -0.00116 -0.00002 -0.00008 0.00000 -0.00013 0.00004 -0.00003 0.00025 0.00003 0.00013 0.00021 -0.00019 -0.00033 -0.00011 0.00024 0.00004 -0.00002 -0.00010 -0.00023 -0.00100 0.00019 -0.00062 0.00057 -0.00090 0.00029 -0.00120 -0.00001 -0.00047 0.00014 0.00008 0.00011 -0.00017 -0.00002 -0.00029 -0.00014 0.00073 0.00088 -0.00018 -0.00003 0.00176 0.00190 0.00089 0.00175 -0.00004 0.00013 0.00045 0.00042 3.19180 1.82246 3.18823 3.10467 3.08901 1.88508 1.88552 1.90166 3.50529 1.84951 1.90294 1.82266 3.49281 1.82203 1.85046 1.82288 1.82191 1.88898 1.41637 1.41932 2.47383 1.84914 1.87049 1.91063 2.54755 1.44131 1.63400 1.83126 1.66911 1.97393 1.82528 1.66407 1.83032 1.98433 1.82393 1.78717 3.14238 3.11697 3.14793 2.93377 3.08998 2.95331 3.17520 3.12706 3.09359 3.01699 3.11604 3.27487 0.94710 -1.06239 -2.03864 2.23505 -0.21583 -2.22532 2.33440 0.32491 -1.97544 2.49613 -0.13774 1.34719 2.15393 0.13368 -2.27044 1.99250 1.09120 -0.92905 -0.32359 -2.34384 0.03513 -1.82474 1.09185 2.57259 -0.24358 -2.11775 0.23671 2.10612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000004 0.002771 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.566946e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 277.3954162326 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) -0.0136961614 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.688828 0.000000 0.964405 2.191222 0.000000 1.687038 2.196457 2.161386 0.000000 1.643012 2.171392 2.136247 3.184383 0.000000 3.331908 3.997659 3.984231 4.469259 2.191299 0.000000 2.640782 4.091220 3.112963 2.953486 3.173769 3.039563 0.000000 1.634849 3.140181 2.157291 2.191801 2.389815 2.913650 1.006958 0.000000 2.686042 0.997565 3.134214 2.934116 2.931309 4.631451 5.007211 4.088589 0.000000 3.072966 1.552123 3.587820 3.631754 2.774553 4.273492 5.244823 4.374210 0.964177 0.000000 3.038535 4.300726 3.588487 2.798486 3.806061 3.672500 0.964505 1.563497 5.146543 5.472485 0.000000 3.319901 4.379795 3.983954 4.059932 2.898392 1.525862 1.848492 2.189816 5.151745 5.047213 2.397888 0.000000 2.648583 2.923913 3.087016 4.147021 1.006295 1.855026 3.799650 3.180351 3.484984 3.054477 4.484439 3.035502 0.000000 3.044031 2.755179 3.553810 4.366487 1.562470 2.410426 4.485304 3.811950 3.047027 2.403755 5.048812 3.671485 0.964622 0.000000 2.684570 2.949578 3.099163 0.997790 4.145272 5.266968 3.508921 2.944021 3.487097 4.255258 3.089567 4.712445 5.083148 5.243042 0.000000 3.076597 2.779066 3.526307 1.551414 4.394741 5.628386 4.295057 3.654206 3.044795 3.866123 3.900823 5.269077 5.282592 5.268137 0.964119 0.000000 3.841341 4.658086 4.523783 4.739921 3.003843 0.978705 2.811156 3.009548 5.322898 5.039210 3.348670 0.979208 2.815326 3.358721 5.431431 5.878079 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:.6105,-.0174,.8381;1.5601,1.1257,.0356;.855,-.0113,1.771;1.6936,-1.0663,.0812;-.5287,1.1479,.6285;-2.3846,.6859,-.441;-1.1094,-1.9593,.3437;-.4388,-1.2392,.5576;2.1144,1.7853,-.4672;1.4894,2.4637,-.7477;-.654,-2.5487,-.2691;-2.3195,-.8378,-.4899;-1.2438,1.8361,.4628;-.8268,2.4945,-.1057;2.3131,-1.6952,-.3839;2.9292,-1.1227,-.8553;-2.8566,-.086,-.8141; 1.8194345 1.2435452 0.8329062 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= 5.92D-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 -458.400562496923 -458.400562497 1 4.568376839819e+02 -1.649641235447e+03 4.570148420030e+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= 3.04D+01 1.88D+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= 1.38D+00 2.03D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.85D-02 2.13D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.38D-05 9.84D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.03D-07 3.90D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.41D-10 1.55D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.29D-13 4.17D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.73D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.779 -0.335 74.396 -0.438 -0.273 66.627 64.254 -0.415 68.401 -0.789 -0.739 61.026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1115.700S Tue Jul 18 13:31:34 2023 -19.10753 -19.10669 -19.10362 -19.10293 -19.09889 -19.06140 -1.00143 -0.99249 -0.99141 -0.98701 -0.98083 -0.91490 -0.51781 -0.51664 -0.51339 -0.50840 -0.50070 -0.42413 -0.40043 -0.39759 -0.38481 -0.37712 -0.36512 -0.31093 -0.30970 -0.30814 -0.30540 -0.30246 -0.27240 -0.27080 0.01328 0.05168 0.06014 0.08337 0.09638 0.10665 0.11744 0.13067 0.13225 0.14492 0.15676 0.16549 0.17531 0.17749 0.18166 0.18545 0.19723 0.21643 0.22414 0.23266 0.23904 0.24584 0.25079 0.25842 0.26324 0.27112 0.28201 0.30040 0.30915 0.31562 0.31731 0.32515 0.36719 0.38030 0.46181 0.52099 0.52921 0.53219 0.54743 0.56252 0.58660 0.59167 0.60291 0.62400 0.63066 0.64177 0.94597 0.95029 0.95936 0.96838 0.97725 0.98398 1.00182 1.01356 1.02005 1.03188 1.03987 1.05909 1.06939 1.07422 1.09092 1.11287 1.19538 1.22222 1.22754 1.26458 1.26756 1.28895 1.29230 1.31887 1.32210 1.32673 1.38578 1.39407 1.42080 1.43015 1.46465 1.47632 1.50180 1.51065 1.52304 1.53756 1.56404 1.58968 1.60615 1.62257 1.67586 1.68653 1.69210 1.76093 1.78738 1.79919 1.86364 2.04768 2.06535 2.07097 2.08292 2.08820 2.28320 2.34327 2.43841 2.45867 2.48086 2.51020 2.55880 2.57409 2.58845 2.62463 2.69137 2.74658 2.76108 2.77529 2.80297 2.86953 2.93408 3.06771 3.07716 3.09314 3.10401 3.12767 3.13071 3.14260 3.14422 3.16052 3.17179 3.19798 3.21343 3.22454 3.31837 3.33021 3.33950 3.34610 3.38125 3.68046 3.70377 3.70876 3.72450 3.74357 3.90621 3.90915 3.92353 3.93841 3.94563 3.96599 4.95026 4.96079 4.96194 5.00714 5.02121 5.20041 5.22807 5.33839 5.34460 5.34957 5.39417 5.41510 5.61350 5.63054 5.68010 5.68544 5.71608 5.72799 49.87950 49.88664 49.90852 49.91201 49.92895 50.02239 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 -1.115232 0.408186 0.280882 0.418926 0.421708 0.383314 -0.773499 0.431155 -0.755202 0.305292 0.311526 0.382160 -0.770638 0.309388 -0.760767 0.307838 -0.785036 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834350 -0.030818 -0.041723 -0.039543 -0.034003 -0.019563 -1.00000 1.16475173e+00 1.18465277e+00 -1.22345780e-01 7.07793175e+01 -3.34818597e-01 7.43961264e+01 -4.37753684e-01 -2.73411714e-01 6.66272480e+01 -8.6876 -3.4548 -0.0007 0.0008 0.0009 9.6492 17.8399 30.9048 61.7675 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 16.4654 29.6612 61.6352 63.8982 90.0192 111.3660 127.6308 146.6753 160.1467 188.7023 217.7557 219.0252 236.2078 257.7501 278.9618 292.4513 428.2142 453.7618 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0.107707e+01 0.032243 0.074242 23 0.106248e+01 0.026320 0.060603 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.632224e+06 5.800871 13.356999 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9605 3.0111 -0.3110 4.2341 -82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299 -23.1461 9.1311 14.0150 0.3764 -1.2065 -1.4299 46.8051 32.0064 9.2592 -19.8453 -2.6582 14.3401 14.4802 0.3391 -21.0188 2.2893 -1234.2491 -575.7767 -132.0289 -34.3763 -71.1330 32.6976 -18.0329 -4.2669 -2.0030 -361.9335 -202.9863 -133.8915 7.8163 26.4249 -0.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4005625 1.21E-9 6.472E-6 0.1308042 0.1460427 -458.2545197 -458.2535756 -458.3129103 4.7878774,-11.8284322,7.0405549,7.7951807,-0.8198509,7.7311651 C01 [X(H11O6)] 0.7579099 1.3680011 -0.5737271 -1.7474539 0.0278634 0.24028 0.0249888 -1.7195432 0.1026534 0.2417789 0.0834413 -1.0102584 0.7162427 0.4944258 0.0304195 0.4583932 0.9428296 0.0649406 0.0566058 0.1108999 0.407723 0.3326087 -0.0118545 -0.0633515 -0.014186 0.3566892 -0.0218496 -0.0636545 -0.0206165 0.1389569 0.7287202 -0.390519 -0.2356021 -0.4449704 0.7635262 0.2559773 -0.2827971 0.2693087 0.5907787 1.2771523 -0.4244501 0.1031711 -0.3633563 0.4919783 -0.0595458 0.1319124 -0.0791388 0.4151598 0.4656563 0.1419292 -0.2005798 0.0981723 0.5495879 -0.1644178 -0.1330001 -0.157333 0.6483278 -1.1662819 -0.186703 0.0309483 -0.1961249 -0.9678239 0.3365703 0.0362515 0.3399019 -1.0762763 0.6025137 0.3466392 -0.2713886 0.3181841 0.8008446 -0.4306277 -0.2886313 -0.4905211 0.7873169 -0.9528494 -0.3487468 0.0255685 -0.3720095 -1.0670865 -0.0601863 0.0075875 -0.0828315 -0.9331387 0.2993196 0.0348203 -0.0331682 0.102656 0.3093331 0.0296569 -0.0372645 0.0131838 0.4364545 0.3826986 0.0287774 0.0466605 0.0766867 0.291638 -0.0656477 0.0409467 -0.0079841 0.3712326 0.8246756 -0.1412259 0.1501085 -0.1000127 0.4442884 -0.001534 0.0805524 0.0060101 0.4066655 -1.3647854 0.2238048 0.021575 0.2210389 -0.798946 0.1677776 0.0175759 0.1682037 -1.0369688 0.3695525 -0.0025915 -0.0155091 -0.0740167 0.2577748 -0.0238968 -0.0189221 -0.0118959 0.4171047 -0.9471427 0.3408759 0.0894651 0.3312733 -0.9965684 -0.1276907 0.1077842 -0.1557056 -1.0276022 0.3057425 -0.1055472 0.0231529 -0.0417423 0.3129823 -0.0215453 0.0449943 0.001328 0.4297341 -1.1263695 -0.027498 0.0582499 -0.0249743 -0.9715044 0.0193656 0.0582799 0.0137492 -0.9652101 73.9001784|0.3086748|70.641998|-1.776974|-1.1026172|67.2605155 0.000001005 -0.000010812 -0.000000624 0.000006935 0.000000700 0.000008957 -0.000009874 0.000010009 0.000002174 -0.000002252 0.000007921 0.000010494 -0.000008750 0.000009626 0.000003590 0.000001511 0.000002360 -0.000015967 0.000010733 -0.000005780 -0.000007525 -0.000005526 0.000002539 -0.000008065 -0.000002309 0.000005437 0.000004942 -0.000001652 0.000000424 0.000003354 0.000003675 0.000001110 0.000003278 -0.000007086 -0.000007375 -0.000004099 0.000002145 -0.000012162 -0.000008177 0.000003554 0.000002464 -0.000002653 0.000009766 0.000002039 0.000004378 -0.000000793 -0.000001263 0.000009998 -0.000001080 -0.000007238 -0.000004053 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; 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/ CONF18 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 30 277.3954162326 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) -0.0136961614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.688828 0.000000 0.964405 2.191222 0.000000 1.687038 2.196457 2.161386 0.000000 1.643012 2.171392 2.136247 3.184383 0.000000 3.331908 3.997659 3.984231 4.469259 2.191299 0.000000 2.640782 4.091220 3.112963 2.953486 3.173769 3.039563 0.000000 1.634849 3.140181 2.157291 2.191801 2.389815 2.913650 1.006958 0.000000 2.686042 0.997565 3.134214 2.934116 2.931309 4.631451 5.007211 4.088589 0.000000 3.072966 1.552123 3.587820 3.631754 2.774553 4.273492 5.244823 4.374210 0.964177 0.000000 3.038535 4.300726 3.588487 2.798486 3.806061 3.672500 0.964505 1.563497 5.146543 5.472485 0.000000 3.319901 4.379795 3.983954 4.059932 2.898392 1.525862 1.848492 2.189816 5.151745 5.047213 2.397888 0.000000 2.648583 2.923913 3.087016 4.147021 1.006295 1.855026 3.799650 3.180351 3.484984 3.054477 4.484439 3.035502 0.000000 3.044031 2.755179 3.553810 4.366487 1.562470 2.410426 4.485304 3.811950 3.047027 2.403755 5.048812 3.671485 0.964622 0.000000 2.684570 2.949578 3.099163 0.997790 4.145272 5.266968 3.508921 2.944021 3.487097 4.255258 3.089567 4.712445 5.083148 5.243042 0.000000 3.076597 2.779066 3.526307 1.551414 4.394741 5.628386 4.295057 3.654206 3.044795 3.866123 3.900823 5.269077 5.282592 5.268137 0.964119 0.000000 3.841341 4.658086 4.523783 4.739921 3.003843 0.978705 2.811156 3.009548 5.322898 5.039210 3.348670 0.979208 2.815326 3.358721 5.431431 5.878079 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:.6105,-.0174,.8381;1.5601,1.1257,.0356;.855,-.0113,1.771;1.6936,-1.0663,.0812;-.5287,1.1479,.6285;-2.3846,.6859,-.441;-1.1094,-1.9593,.3437;-.4388,-1.2392,.5576;2.1144,1.7853,-.4672;1.4894,2.4637,-.7477;-.654,-2.5487,-.2691;-2.3195,-.8378,-.4899;-1.2438,1.8361,.4628;-.8268,2.4945,-.1057;2.3131,-1.6952,-.3839;2.9292,-1.1227,-.8553;-2.8566,-.086,-.8141; 1.8194345 1.2435452 0.8329062 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= 5.92D-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 -458.400562496922 -458.400562497 1 4.568376908567e+02 -1.649641237459e+03 4.570148371396e+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. PT39.300S Tue Jul 18 13:31:39 2023 -19.10753 -19.10669 -19.10362 -19.10293 -19.09889 -19.06140 -1.00143 -0.99249 -0.99141 -0.98701 -0.98083 -0.91490 -0.51781 -0.51664 -0.51339 -0.50840 -0.50070 -0.42413 -0.40043 -0.39759 -0.38481 -0.37712 -0.36512 -0.31093 -0.30970 -0.30814 -0.30540 -0.30246 -0.27240 -0.27080 0.01328 0.05168 0.06014 0.08337 0.09638 0.10665 0.11744 0.13067 0.13225 0.14492 0.15676 0.16549 0.17531 0.17749 0.18166 0.18545 0.19723 0.21643 0.22414 0.23266 0.23904 0.24584 0.25079 0.25842 0.26324 0.27112 0.28201 0.30040 0.30915 0.31562 0.31731 0.32515 0.36719 0.38030 0.46181 0.52099 0.52921 0.53219 0.54743 0.56252 0.58660 0.59167 0.60291 0.62400 0.63066 0.64177 0.94597 0.95029 0.95936 0.96838 0.97725 0.98398 1.00182 1.01356 1.02005 1.03188 1.03987 1.05909 1.06939 1.07422 1.09092 1.11287 1.19538 1.22222 1.22754 1.26458 1.26756 1.28895 1.29230 1.31887 1.32210 1.32673 1.38578 1.39407 1.42080 1.43015 1.46465 1.47632 1.50180 1.51065 1.52304 1.53756 1.56404 1.58968 1.60615 1.62257 1.67586 1.68653 1.69210 1.76093 1.78738 1.79919 1.86364 2.04768 2.06535 2.07097 2.08292 2.08820 2.28320 2.34327 2.43841 2.45867 2.48086 2.51020 2.55880 2.57409 2.58845 2.62463 2.69137 2.74658 2.76108 2.77529 2.80297 2.86953 2.93408 3.06771 3.07716 3.09314 3.10401 3.12767 3.13071 3.14260 3.14422 3.16052 3.17179 3.19798 3.21343 3.22454 3.31837 3.33021 3.33950 3.34610 3.38125 3.68046 3.70377 3.70876 3.72450 3.74357 3.90621 3.90915 3.92353 3.93841 3.94563 3.96599 4.95026 4.96079 4.96194 5.00714 5.02121 5.20041 5.22807 5.33839 5.34460 5.34957 5.39417 5.41510 5.61350 5.63054 5.68010 5.68544 5.71608 5.72799 49.87950 49.88664 49.90852 49.91201 49.92895 50.02239 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 -1.115232 0.408186 0.280882 0.418926 0.421708 0.383314 -0.773499 0.431155 -0.755202 0.305292 0.311526 0.382160 -0.770639 0.309388 -0.760768 0.307838 -0.785036 -1.00000 2.9605 3.0111 -0.3110 4.2341 -82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299 -23.1461 9.1311 14.0150 0.3764 -1.2065 -1.4299 46.8051 32.0064 9.2592 -19.8453 -2.6582 14.3401 14.4802 0.3391 -21.0188 2.2893 -1234.2491 -575.7766 -132.0289 -34.3763 -71.1330 32.6976 -18.0329 -4.2669 -2.0030 -361.9335 -202.9863 -133.8914 7.8163 26.4249 -0.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF18 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005625 RMSD=1.782e-09 Dipole=0.7579098,1.3680014,-0.5737271 Quadrupole=4.7878775,-11.8284329,7.0405554,7.7951813,-0.8198504,7.7311641 PG=C01 [X(H11O6)] 0 -0.4285914398 0.2549187911 -0.9212906301 0 0.5101532717 1.6539302377 -0.8043952911 0 -0.7079620395 0.1547782463 -1.8388966552 0 -1.5656727896 1.2697640062 -0.197943286 0 1.0496345008 -0.4492936633 -0.7855675447 0 1.4412592063 -1.8711493936 0.8351565808 0 -1.5746164616 -1.5736611184 0.6007642121 0 -1.1667350241 -0.8763488181 -0.000362696 0 1.0587883589 2.4808240081 -0.7024993978 0 1.9429968947 2.1607615384 -0.4894898154 0 -2.1238805469 -1.0778047918 1.2193958737 0 0.0249160266 -2.1354366239 1.3375313767 0 1.945329569 -0.8891862512 -0.6557440038 0 2.5503275825 -0.1647709911 -0.4565065508 0 -2.2356195785 1.8549539182 0.254062783 0 -1.7937388986 2.7077390579 0.3378724774 0 0.9592051119 -2.3439115548 1.5436640161 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; 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/ CONF18 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 30 277.3954162326 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) -0.0136961614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.688828 0.000000 0.964405 2.191222 0.000000 1.687038 2.196457 2.161386 0.000000 1.643012 2.171392 2.136247 3.184383 0.000000 3.331908 3.997659 3.984231 4.469259 2.191299 0.000000 2.640782 4.091220 3.112963 2.953486 3.173769 3.039563 0.000000 1.634849 3.140181 2.157291 2.191801 2.389815 2.913650 1.006958 0.000000 2.686042 0.997565 3.134214 2.934116 2.931309 4.631451 5.007211 4.088589 0.000000 3.072966 1.552123 3.587820 3.631754 2.774553 4.273492 5.244823 4.374210 0.964177 0.000000 3.038535 4.300726 3.588487 2.798486 3.806061 3.672500 0.964505 1.563497 5.146543 5.472485 0.000000 3.319901 4.379795 3.983954 4.059932 2.898392 1.525862 1.848492 2.189816 5.151745 5.047213 2.397888 0.000000 2.648583 2.923913 3.087016 4.147021 1.006295 1.855026 3.799650 3.180351 3.484984 3.054477 4.484439 3.035502 0.000000 3.044031 2.755179 3.553810 4.366487 1.562470 2.410426 4.485304 3.811950 3.047027 2.403755 5.048812 3.671485 0.964622 0.000000 2.684570 2.949578 3.099163 0.997790 4.145272 5.266968 3.508921 2.944021 3.487097 4.255258 3.089567 4.712445 5.083148 5.243042 0.000000 3.076597 2.779066 3.526307 1.551414 4.394741 5.628386 4.295057 3.654206 3.044795 3.866123 3.900823 5.269077 5.282592 5.268137 0.964119 0.000000 3.841341 4.658086 4.523783 4.739921 3.003843 0.978705 2.811156 3.009548 5.322898 5.039210 3.348670 0.979208 2.815326 3.358721 5.431431 5.878079 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:.6105,-.0174,.8381;1.5601,1.1257,.0356;.855,-.0113,1.771;1.6936,-1.0663,.0812;-.5287,1.1479,.6285;-2.3846,.6859,-.441;-1.1094,-1.9593,.3437;-.4388,-1.2392,.5576;2.1144,1.7853,-.4672;1.4894,2.4637,-.7477;-.654,-2.5487,-.2691;-2.3195,-.8378,-.4899;-1.2438,1.8361,.4628;-.8268,2.4945,-.1057;2.3131,-1.6952,-.3839;2.9292,-1.1227,-.8553;-2.8566,-.086,-.8141; 1.8194345 1.2435452 0.8329062 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= 5.92D-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 -458.400562496922 -458.400562497 1 4.568376908567e+02 -1.649641237459e+03 4.570148371396e+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. PT259.399S Tue Jul 18 13:32:16 2023 -19.10753 -19.10669 -19.10362 -19.10293 -19.09889 -19.06140 -1.00143 -0.99249 -0.99141 -0.98701 -0.98083 -0.91490 -0.51781 -0.51664 -0.51339 -0.50840 -0.50070 -0.42413 -0.40043 -0.39759 -0.38481 -0.37712 -0.36512 -0.31093 -0.30970 -0.30814 -0.30540 -0.30246 -0.27240 -0.27080 0.01328 0.05168 0.06014 0.08337 0.09638 0.10665 0.11744 0.13067 0.13225 0.14492 0.15676 0.16549 0.17531 0.17749 0.18166 0.18545 0.19723 0.21643 0.22414 0.23266 0.23904 0.24584 0.25079 0.25842 0.26324 0.27112 0.28201 0.30040 0.30915 0.31562 0.31731 0.32515 0.36719 0.38030 0.46181 0.52099 0.52921 0.53219 0.54743 0.56252 0.58660 0.59167 0.60291 0.62400 0.63066 0.64177 0.94597 0.95029 0.95936 0.96838 0.97725 0.98398 1.00182 1.01356 1.02005 1.03188 1.03987 1.05909 1.06939 1.07422 1.09092 1.11287 1.19538 1.22222 1.22754 1.26458 1.26756 1.28895 1.29230 1.31887 1.32210 1.32673 1.38578 1.39407 1.42080 1.43015 1.46465 1.47632 1.50180 1.51065 1.52304 1.53756 1.56404 1.58968 1.60615 1.62257 1.67586 1.68653 1.69210 1.76093 1.78738 1.79919 1.86364 2.04768 2.06535 2.07097 2.08292 2.08820 2.28320 2.34327 2.43841 2.45867 2.48086 2.51020 2.55880 2.57409 2.58845 2.62463 2.69137 2.74658 2.76108 2.77529 2.80297 2.86953 2.93408 3.06771 3.07716 3.09314 3.10401 3.12767 3.13071 3.14260 3.14422 3.16052 3.17179 3.19798 3.21343 3.22454 3.31837 3.33021 3.33950 3.34610 3.38125 3.68046 3.70377 3.70876 3.72450 3.74357 3.90621 3.90915 3.92353 3.93841 3.94563 3.96599 4.95026 4.96079 4.96194 5.00714 5.02121 5.20041 5.22807 5.33839 5.34460 5.34957 5.39417 5.41510 5.61350 5.63054 5.68010 5.68544 5.71608 5.72799 49.87950 49.88664 49.90852 49.91201 49.92895 50.02239 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 -1.115232 0.408186 0.280882 0.418926 0.421708 0.383314 -0.773499 0.431155 -0.755202 0.305292 0.311526 0.382160 -0.770639 0.309388 -0.760768 0.307838 -0.785036 -1.00000 2.9605 3.0111 -0.3110 4.2341 -82.5247 -50.2474 -45.3636 0.3764 -1.2065 -1.4299 -23.1461 9.1311 14.0150 0.3764 -1.2065 -1.4299 46.8051 32.0064 9.2592 -19.8453 -2.6582 14.3401 14.4802 0.3391 -21.0188 2.2893 -1234.2491 -575.7766 -132.0289 -34.3763 -71.1330 32.6976 -18.0329 -4.2669 -2.0030 -361.9335 -202.9863 -133.8914 7.8163 26.4249 -0.9327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF18 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4005625 RMSD=1.782e-09 Dipole=0.7579098,1.3680014,-0.5737271 Quadrupole=4.7878775,-11.8284329,7.0405554,7.7951813,-0.8198504,7.7311641 PG=C01 [X(H11O6)] 0 -0.4285914398 0.2549187911 -0.9212906301 0 0.5101532717 1.6539302377 -0.8043952911 0 -0.7079620395 0.1547782463 -1.8388966552 0 -1.5656727896 1.2697640062 -0.197943286 0 1.0496345008 -0.4492936633 -0.7855675447 0 1.4412592063 -1.8711493936 0.8351565808 0 -1.5746164616 -1.5736611184 0.6007642121 0 -1.1667350241 -0.8763488181 -0.000362696 0 1.0587883589 2.4808240081 -0.7024993978 0 1.9429968947 2.1607615384 -0.4894898154 0 -2.1238805469 -1.0778047918 1.2193958737 0 0.0249160266 -2.1354366239 1.3375313767 0 1.945329569 -0.8891862512 -0.6557440038 0 2.5503275825 -0.1647709911 -0.4565065508 0 -2.2356195785 1.8549539182 0.254062783 0 -1.7937388986 2.7077390579 0.3378724774 0 0.9592051119 -2.3439115548 1.5436640161 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:-.4286,.2549,-.9213;.5102,1.6539,-.8044;-.708,.1548,-1.8389;-1.5657,1.2698,-.1979;1.0496,-.4493,-.7856;1.4413,-1.8711,.8352;-1.5746,-1.5737,.6008;-1.1667,-.8763,-.0004;1.0588,2.4808,-.7025;1.943,2.1608,-.4895;-2.1239,-1.0778,1.2194;.0249,-2.1354,1.3375;1.9453,-.8892,-.6557;2.5503,-.1648,-.4565;-2.2356,1.855,.2541;-1.7937,2.7077,.3379;.9592,-2.3439,1.5437; 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/ CONF18 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 30 277.3954162326 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) -0.0136961614 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.688828 0.000000 0.964405 2.191222 0.000000 1.687038 2.196457 2.161386 0.000000 1.643012 2.171392 2.136247 3.184383 0.000000 3.331908 3.997659 3.984231 4.469259 2.191299 0.000000 2.640782 4.091220 3.112963 2.953486 3.173769 3.039563 0.000000 1.634849 3.140181 2.157291 2.191801 2.389815 2.913650 1.006958 0.000000 2.686042 0.997565 3.134214 2.934116 2.931309 4.631451 5.007211 4.088589 0.000000 3.072966 1.552123 3.587820 3.631754 2.774553 4.273492 5.244823 4.374210 0.964177 0.000000 3.038535 4.300726 3.588487 2.798486 3.806061 3.672500 0.964505 1.563497 5.146543 5.472485 0.000000 3.319901 4.379795 3.983954 4.059932 2.898392 1.525862 1.848492 2.189816 5.151745 5.047213 2.397888 0.000000 2.648583 2.923913 3.087016 4.147021 1.006295 1.855026 3.799650 3.180351 3.484984 3.054477 4.484439 3.035502 0.000000 3.044031 2.755179 3.553810 4.366487 1.562470 2.410426 4.485304 3.811950 3.047027 2.403755 5.048812 3.671485 0.964622 0.000000 2.684570 2.949578 3.099163 0.997790 4.145272 5.266968 3.508921 2.944021 3.487097 4.255258 3.089567 4.712445 5.083148 5.243042 0.000000 3.076597 2.779066 3.526307 1.551414 4.394741 5.628386 4.295057 3.654206 3.044795 3.866123 3.900823 5.269077 5.282592 5.268137 0.964119 0.000000 3.841341 4.658086 4.523783 4.739921 3.003843 0.978705 2.811156 3.009548 5.322898 5.039210 3.348670 0.979208 2.815326 3.358721 5.431431 5.878079 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:.6105,-.0174,.8381;1.5601,1.1257,.0356;.855,-.0113,1.771;1.6936,-1.0663,.0812;-.5287,1.1479,.6285;-2.3846,.6859,-.441;-1.1094,-1.9593,.3437;-.4388,-1.2392,.5576;2.1144,1.7853,-.4672;1.4894,2.4637,-.7477;-.654,-2.5487,-.2691;-2.3195,-.8378,-.4899;-1.2438,1.8361,.4628;-.8268,2.4945,-.1057;2.3131,-1.6952,-.3839;2.9292,-1.1227,-.8553;-2.8566,-.086,-.8141; 1.8194345 1.2435452 0.8329062 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= 3.80D-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 -458.404519339767 -458.416341193093 -0.011821853326 -458.416401575240 -0.000060382147 -458.416415880442 -0.000014305202 -458.416424341589 -0.000008461146 -458.416424361203 -0.000000019614 -458.416424424230 -0.000000063027 -458.416424424282 -0.000000000052 -458.416424424417 -0.000000000136 -458.416424424 9 4.567862076170e+02 -1.649801691615e+03 4.572109126081e+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. PT397S Tue Jul 18 13:33:06 2023 -19.10732 -19.10653 -19.10358 -19.10291 -19.09898 -19.06129 -1.00033 -0.99136 -0.99023 -0.98582 -0.97970 -0.91403 -0.51662 -0.51542 -0.51210 -0.50723 -0.49952 -0.42387 -0.40060 -0.39788 -0.38517 -0.37734 -0.36517 -0.31128 -0.31003 -0.30861 -0.30582 -0.30285 -0.27214 -0.27043 0.01203 0.05039 0.05847 0.08142 0.09500 0.10525 0.11672 0.12979 0.13148 0.14379 0.15575 0.16407 0.17415 0.17668 0.17956 0.18391 0.19512 0.21321 0.22068 0.23143 0.23605 0.24172 0.24793 0.25448 0.26056 0.26710 0.27736 0.28966 0.29670 0.31114 0.31432 0.31614 0.35219 0.36517 0.43243 0.47170 0.50285 0.50998 0.51432 0.51699 0.53273 0.53947 0.54585 0.56886 0.57379 0.62047 0.62984 0.66589 0.67625 0.69026 0.69385 0.71205 0.72043 0.74716 0.75341 0.76655 0.76997 0.78343 0.78571 0.80289 0.81183 0.82612 0.84708 0.85504 0.86556 0.87100 0.89316 0.90325 0.92115 0.93456 0.93752 0.94913 0.96172 0.97491 0.98395 0.99665 1.01051 1.02779 1.03166 1.03600 1.04714 1.05909 1.06417 1.06881 1.09087 1.11048 1.11542 1.13204 1.13809 1.14671 1.16224 1.17790 1.18798 1.20194 1.22333 1.22477 1.26264 1.28439 1.29698 1.30049 1.31779 1.34701 1.35997 1.38970 1.40030 1.43424 1.46143 1.48024 1.48094 1.53154 1.54118 1.56442 1.58959 1.59416 1.60106 1.60685 1.62900 1.66049 1.68334 1.69030 1.72607 1.79494 1.85174 1.89737 1.97109 1.97768 2.03304 2.14879 2.18978 2.22300 2.35627 2.39735 2.59533 2.67649 2.71146 2.71938 2.74511 2.74695 2.75783 2.77373 2.79934 2.84030 2.85276 3.02343 3.05600 3.11804 3.12512 3.15571 3.18118 3.19527 3.21343 3.22820 3.23168 3.25919 3.27891 3.28611 3.30854 3.32452 3.36821 3.39097 3.39276 3.40607 3.44002 3.45834 3.46956 3.47197 3.49566 3.50989 3.52941 3.57467 3.59637 3.61264 3.64013 3.77701 3.78378 3.87788 3.88394 3.98155 3.99164 3.99449 3.99971 4.02198 4.06142 4.08880 4.12253 4.13541 4.16976 4.20362 4.21425 4.23714 4.25136 4.28182 4.30167 4.36799 4.38303 4.46250 4.63441 4.66516 4.67237 4.72899 4.76063 4.78224 4.83936 4.87782 4.91114 4.96959 5.00845 5.01039 5.01146 5.01648 5.02045 5.03419 5.03716 5.03874 5.07548 5.11561 5.14997 5.15788 5.17920 5.19057 5.23792 5.25388 5.25762 5.27667 5.30493 5.31695 5.32812 5.33146 5.35519 5.36370 5.38169 5.39973 5.42910 5.45020 5.45719 5.45985 5.47640 5.48416 5.53588 5.58076 5.58654 5.59323 5.59777 5.59983 5.60401 5.60753 5.64156 5.67597 5.71589 5.72947 5.73391 5.80290 5.84286 5.90034 6.04591 6.08216 6.86027 6.91108 6.95672 6.98367 6.99042 7.00680 7.00979 7.02227 7.07012 7.07427 7.14975 14.33204 14.33554 14.34404 14.35506 14.36213 14.36288 14.36856 14.37151 14.39731 14.40340 14.40843 14.41297 14.42439 14.46632 14.47555 14.49412 14.54514 14.57055 14.63478 14.64322 14.64402 14.65002 14.67816 14.68325 15.02860 15.05780 15.05949 15.07463 15.08242 15.10393 50.01732 50.02781 50.03238 50.03578 50.05474 50.19840 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 -1.217219 0.526476 0.243315 0.525478 0.556680 0.427376 -0.856780 0.560528 -0.835051 0.301700 0.292079 0.430895 -0.855954 0.294078 -0.831427 0.300585 -0.862757 -1.00000 2.7684 2.8207 -0.2953 3.9633 -80.6471 -49.5589 -45.0712 0.3103 -1.2016 -1.4207 -22.2214 8.8669 13.3546 0.3103 -1.2016 -1.4207 44.4957 29.8917 9.1866 -19.2642 -2.3094 13.0570 13.6879 0.2753 -20.6821 2.0957 -1208.7829 -569.6943 -130.8228 -31.5410 -67.8730 29.7224 -17.6893 -3.5107 -1.9126 -354.2943 -199.6422 -132.8687 7.4402 24.6304 -0.8869 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF18water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164244 RMSD=4.576e-09 Dipole=0.7109554,1.280279,-0.5354938 Quadrupole=4.688681,-11.3507073,6.6620263,7.480392,-0.8016628,7.4335797 PG=C01 [X(H11O6)] 0 -0.4285914398 0.2549187911 -0.9212906301 0 0.5101532717 1.6539302377 -0.8043952911 0 -0.7079620395 0.1547782463 -1.8388966552 0 -1.5656727896 1.2697640062 -0.197943286 0 1.0496345008 -0.4492936633 -0.7855675447 0 1.4412592063 -1.8711493936 0.8351565808 0 -1.5746164616 -1.5736611184 0.6007642121 0 -1.1667350241 -0.8763488181 -0.000362696 0 1.0587883589 2.4808240081 -0.7024993978 0 1.9429968947 2.1607615384 -0.4894898154 0 -2.1238805469 -1.0778047918 1.2193958737 0 0.0249160266 -2.1354366239 1.3375313767 0 1.945329569 -0.8891862512 -0.6557440038 0 2.5503275825 -0.1647709911 -0.4565065508 0 -2.2356195785 1.8549539182 0.254062783 0 -1.7937388986 2.7077390579 0.3378724774 0 0.9592051119 -2.3439115548 1.5436640161