Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization acidity/ CONF55 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:.1129,-.3585,1.4452;-.4865,.6631,2.5295;1.0269,-.5098,1.7022;.1631,.5884,.3622;-.3921,-1.6372,.7388;1.7418,.1494,-2.767;-.9421,-.8191,-2.078;-.8828,-1.4823,-1.3655;-.8488,1.3516,3.1585;-.5655,2.1845,2.7738;-.635,-.0099,-1.6354;1.4475,1.1524,-1.666;-.7211,-2.443,.2144;-1.6497,-2.5194,.4509;.1661,1.239,-.4589;-.3981,1.9823,-.2273;2.0981,.9453,-2.3642; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187285/Gau-26948.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187285/" 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/ CONF55 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 2 4 5 6 7 7 8 9 11 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 15 15 17 14 16 1.6058 0.9614 1.4395 1.5456 1.0005 1.0476 1.0162 0.9606 0.9753 0.9721 1.8561 0.9602 1.8936 1.7626 0.9766 0.9613 0.9615 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 3 3 4 8 2 7 5 5 8 4 4 4 11 11 12 6 1 1 1 1 1 1 7 9 11 13 13 13 15 15 15 15 15 15 17 3 4 5 4 5 5 11 10 15 8 14 14 11 12 16 12 16 16 12 105.9277 95.8884 135.4748 105.7493 107.6159 102.2241 102.3696 103.7748 164.9187 93.2697 104.4054 99.5775 94.3658 120.5471 106.838 81.3543 114.291 129.02 103.2111 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 1 1 1 7 15 1 1 1 7 15 2 4 5 8 12 2 4 5 8 12 9 15 13 13 17 9 15 13 13 17 16 7 6 4 7 16 7 6 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.0924 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 176.7332 176.4685 168.6158 170.5742 181.1264 179.3581 181.7009 177.2394 183.9859 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 2 2 2 3 3 3 5 5 5 11 11 8 7 7 7 4 11 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 11 11 11 15 15 15 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 11 15 15 15 17 17 17 10 10 10 8 14 8 14 8 14 11 12 16 11 12 16 11 12 16 5 14 15 4 12 16 6 6 6 84.405 -23.3829 -136.1577 106.8913 6.7105 -114.0079 145.8113 -3.3975 -103.5783 -132.9611 145.6272 -16.531 118.1823 36.7706 -125.3876 5.9268 -75.4849 122.3569 -0.0603 104.4437 20.5767 -25.3235 94.9399 -136.0057 73.668 -14.8039 -126.9118 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 304 204 273.7249429553 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= 4.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 24 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00175 0.00215 0.00263 0.00381 0.00703 0.00834 0.01073 0.01281 0.01370 0.01426 0.01601 0.02426 0.02577 0.02693 0.02959 0.03475 0.03670 0.04334 0.05210 0.05487 0.06220 0.06758 0.07253 0.07480 0.08712 0.09000 0.09351 0.10403 0.11412 0.13741 0.16099 0.16547 0.18915 0.37438 0.42854 0.45618 0.50929 0.51905 0.52763 0.55169 0.55196 0.55261 0.55486 0.57357 -3.65112088e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3.09350 1.82129 2.91123 3.00863 1.89920 1.94139 1.91805 1.82249 1.85168 1.84632 3.48489 1.82208 3.54336 3.34469 1.85529 1.82227 1.82204 1.93322 1.53453 2.28688 1.90935 1.95547 1.73252 1.79056 1.82524 2.88534 1.65775 1.83892 1.96110 1.67266 2.14692 1.86254 1.43280 2.09122 2.15694 1.82164 3.10993 3.06348 3.07324 2.94213 3.10565 3.11106 3.11378 3.19120 3.16530 3.14033 1.82939 -0.08678 -1.82923 1.41139 -0.57953 -2.22796 2.06430 -0.22357 -2.21450 -2.06050 2.78132 0.07999 2.27457 0.83321 -1.86811 0.22923 -1.21214 2.36973 0.13577 2.01114 0.23119 -0.37827 1.76139 -2.35168 1.53695 -0.05782 -2.15701 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00009 -0.00000 0.00010 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00026 -0.00000 -0.00041 -0.00022 0.00002 0.00000 0.00000 0.00001 0.00009 -0.00001 0.00006 -0.00000 -0.00012 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00009 0.00015 0.00002 -0.00018 0.00016 -0.00018 -0.00002 -0.00002 -0.00005 0.00006 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00008 -0.00001 0.00004 -0.00005 0.00003 0.00005 0.00005 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00016 0.00020 -0.00008 0.00010 0.00014 -0.00003 0.00015 0.00019 -0.00005 -0.00006 0.00007 0.00000 0.00014 -0.00014 -0.00010 -0.00008 -0.00012 0.00024 -0.00000 0.00025 0.00012 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00016 0.00000 0.00009 0.00021 -0.00000 0.00001 0.00000 0.00007 -0.00008 -0.00001 0.00006 0.00004 -0.00016 -0.00002 -0.00001 0.00014 0.00010 -0.00004 -0.00015 -0.00003 0.00009 -0.00002 0.00006 0.00005 -0.00010 -0.00004 -0.00006 0.00010 0.00001 -0.00019 -0.00010 -0.00001 0.00003 -0.00014 0.00013 0.00003 0.00028 0.00025 0.00054 -0.00016 -0.00005 0.00006 0.00017 0.00006 0.00016 -0.00011 -0.00019 -0.00006 -0.00015 -0.00023 -0.00010 -0.00015 -0.00023 -0.00010 -0.00001 -0.00005 0.00022 -0.00007 0.00003 -0.00004 0.00001 0.00005 -0.00001 0.00015 -0.00000 0.00035 0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00010 0.00000 -0.00031 -0.00001 0.00002 0.00001 0.00000 0.00008 0.00001 -0.00003 0.00012 0.00004 -0.00028 -0.00002 -0.00001 0.00014 0.00010 -0.00006 -0.00015 0.00006 0.00025 -0.00000 -0.00012 0.00021 -0.00028 -0.00006 -0.00008 0.00005 0.00007 -0.00015 -0.00008 0.00003 0.00004 -0.00015 0.00022 0.00002 0.00032 0.00019 0.00058 -0.00011 0.00000 0.00006 0.00017 0.00007 0.00019 -0.00013 -0.00003 0.00014 -0.00023 -0.00013 0.00003 -0.00017 -0.00008 0.00009 -0.00006 -0.00011 0.00029 -0.00007 0.00017 -0.00018 -0.00009 -0.00003 -0.00013 3.09365 1.82129 2.91158 3.00872 1.89919 1.94137 1.91805 1.82250 1.85168 1.84633 3.48478 1.82209 3.54304 3.34469 1.85530 1.82228 1.82204 1.93330 1.53454 2.28685 1.90947 1.95551 1.73224 1.79054 1.82522 2.88548 1.65784 1.83886 1.96094 1.67272 2.14717 1.86253 1.43268 2.09143 2.15667 1.82157 3.10985 3.06353 3.07332 2.94198 3.10556 3.11108 3.11383 3.19105 3.16552 3.14035 1.82971 -0.08659 -1.82865 1.41128 -0.57953 -2.22790 2.06447 -0.22350 -2.21431 -2.06063 2.78128 0.08013 2.27434 0.83307 -1.86808 0.22905 -1.21222 2.36982 0.13571 2.01103 0.23149 -0.37834 1.76156 -2.35185 1.53686 -0.05786 -2.15714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.000707 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.778358e-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 2 4 5 6 7 7 8 9 11 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 15 15 17 14 16 1.637 0.9638 1.5406 1.5921 1.005 1.0273 1.015 0.9644 0.9799 0.977 1.8441 0.9642 1.8751 1.7699 0.9818 0.9643 0.9642 -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 3 3 4 8 2 7 5 5 8 4 4 4 11 11 12 6 1 1 1 1 1 1 7 9 11 13 13 13 15 15 15 15 15 15 17 3 4 5 4 5 5 11 10 15 8 14 14 11 12 16 12 16 16 12 110.7655 87.9224 131.0284 109.3975 112.04 99.2661 102.5917 104.5784 165.318 94.9819 105.3626 112.3626 95.8362 123.0095 106.7154 82.0932 119.8181 123.5838 104.372 -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 1 1 1 7 15 1 1 1 7 2 4 5 8 12 2 4 5 8 9 15 13 13 17 9 15 13 13 16 7 6 4 7 16 7 6 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1857 -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 = 0.0 175.5246 176.0838 168.5716 177.9405 178.2504 178.4066 182.8422 181.3582 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 3 4 5 2 2 3 3 4 4 2 2 2 3 3 3 5 5 5 11 11 8 7 7 7 4 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 11 11 11 15 15 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 11 15 15 15 17 17 10 10 10 8 14 8 14 8 14 11 12 16 11 12 16 11 12 16 5 14 15 4 12 16 6 6 104.8161 -4.9723 -104.8072 80.8669 -33.2046 -127.6529 118.2756 -12.8099 -126.8814 -118.0582 159.3577 4.5833 130.3234 47.7393 -107.0351 13.1338 -69.4503 135.7753 7.7788 115.2298 13.2464 -21.6735 100.92 -134.7411 88.0608 -3.313 -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) -0.0130786065 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:.1129,-.3585,1.4452;-.4865,.6631,2.5295;1.0269,-.5098,1.7022;.1631,.5884,.3621;-.3921,-1.6372,.7388;1.7419,.1494,-2.767;-.9421,-.8191,-2.078;-.8828,-1.4823,-1.3655;-.8488,1.3516,3.1585;-.5655,2.1845,2.7738;-.635,-.0099,-1.6354;1.4475,1.1524,-1.666;-.7211,-2.443,.2144;-1.6497,-2.5194,.4509;.1661,1.239,-.4589;-.3981,1.9823,-.2273;2.0981,.9453,-2.3642; 0.000000 1.605832 0.000000 0.961422 2.085757 0.000000 1.439489 2.263873 1.935912 0.000000 1.545631 2.916633 2.052496 2.324499 0.000000 4.544678 5.769132 4.573756 3.532262 4.476188 0.000000 3.706514 4.861489 4.273484 3.026043 2.984364 2.935327 0.000000 3.186561 4.464401 3.742104 2.892498 2.166265 3.393482 0.975309 0.000000 2.604805 1.000514 3.017297 3.070233 3.872533 6.577943 5.669413 5.338442 0.000000 2.948226 1.542897 3.307998 2.982305 4.333129 6.337641 5.718646 5.538886 0.960210 0.000000 3.189211 4.221606 3.761827 2.232768 2.888597 2.637270 0.972083 1.517355 4.988151 4.925553 0.000000 3.707224 4.645660 3.779440 2.466000 4.116937 1.518264 3.125227 3.530296 5.346856 4.982819 2.385143 0.000000 2.560369 3.881053 3.001077 3.161174 1.016169 4.655678 2.818028 1.856060 4.804506 5.290362 3.057649 4.600653 0.000000 2.960508 3.975124 3.573292 3.598934 1.562914 5.383292 3.128473 2.227721 4.791342 5.356963 3.417582 5.249407 0.961284 0.000000 2.486098 3.112635 2.910285 1.047629 3.165241 2.999641 2.843468 3.054156 3.758826 3.446627 1.893594 1.762570 3.846800 4.272049 0.000000 2.921969 3.057516 3.458911 1.614153 3.746234 3.793351 3.401328 3.678911 3.473449 3.012500 2.451129 2.482934 4.459040 4.721414 0.961470 0.000000 4.489145 5.541521 4.449728 3.362229 4.743305 0.960564 3.526707 3.972001 6.272981 5.918525 2.985507 0.976565 5.106630 5.828791 2.729320 3.445716 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:-1.3023,.1917,-.7012;-2.5986,-.5211,-.0766;-1.271,-.0788,-1.6233;-.3382,-.6317,-.0196;-.6617,1.5949,-.6034;3.1389,-.7695,-.6261;1.7944,1.2287,1.0518;1.1902,1.7669,.5073;-3.3632,-1.0147,.3391;-2.9879,-1.869,.5654;1.3897,.3463,1.0018;1.9161,-1.5982,-.2751;-.1856,2.4877,-.509;-.6717,2.9461,.1821;.3886,-1.1802,.4986;-.06,-1.6172,1.2282;2.7874,-1.6594,-.7118; 1.7962301 1.0695666 0.7735336 -19.10941 -19.10079 -19.09984 -19.09900 -19.09791 -19.06082 -1.00399 -0.99709 -0.98820 -0.98378 -0.97943 -0.91887 -0.52077 -0.51364 -0.51229 -0.50692 -0.50437 -0.42928 -0.40590 -0.39558 -0.39129 -0.37364 -0.35719 -0.31370 -0.30761 -0.30573 -0.30415 -0.30306 -0.27221 -0.26895 0.01559 0.05312 0.05935 0.08435 0.09721 0.10888 0.11271 0.12587 0.13306 0.14734 0.15184 0.15987 0.16845 0.17411 0.18213 0.18675 0.19317 0.21029 0.21303 0.22451 0.23060 0.23708 0.24787 0.25834 0.26590 0.28365 0.29373 0.30597 0.31297 0.32809 0.33922 0.35879 0.38581 0.43987 0.46922 0.50568 0.52192 0.52913 0.54420 0.54728 0.59787 0.61054 0.62018 0.62940 0.64193 0.65206 0.92133 0.95421 0.95769 0.96652 0.98091 0.98899 0.99451 1.00691 1.01609 1.02598 1.03016 1.04715 1.08463 1.09187 1.10889 1.12012 1.14339 1.20435 1.23712 1.25378 1.26201 1.26917 1.30124 1.32128 1.33303 1.35379 1.37271 1.40028 1.41686 1.42095 1.44588 1.48406 1.50968 1.52975 1.54121 1.54426 1.57024 1.59833 1.61327 1.64891 1.68675 1.70056 1.74995 1.77562 1.80672 1.82620 1.91853 2.03560 2.05449 2.06647 2.08517 2.10681 2.26097 2.31229 2.37817 2.41149 2.46374 2.47895 2.49194 2.57477 2.58058 2.63048 2.69865 2.70614 2.76660 2.77125 2.78015 2.87608 3.02988 3.06574 3.10775 3.11480 3.12517 3.13112 3.14135 3.15338 3.15717 3.16617 3.16936 3.21875 3.24450 3.31690 3.32817 3.34557 3.35213 3.36243 3.39522 3.66507 3.70368 3.71488 3.74532 3.78293 3.89856 3.90875 3.93629 3.95525 3.96219 3.97407 4.94767 4.95641 4.97246 5.03463 5.04929 5.10705 5.15740 5.34534 5.35153 5.36251 5.42759 5.47940 5.57646 5.65897 5.69119 5.72987 5.76680 5.81204 49.88278 49.89619 49.90836 49.92278 49.94891 50.00823 1-A. -1.1103 -1.3541 1.2657 2.1606 -85.6821 -53.4312 -46.0140 3.3864 -0.7421 -3.1129 -23.9730 8.2779 15.6951 3.3864 -0.7421 -3.1129 62.3882 -6.2870 -4.3509 -46.3013 33.5053 -8.1229 -13.0703 -10.6502 27.8172 -17.0183 -1574.5958 -610.1749 -165.4311 8.4811 23.8770 46.2621 17.5533 4.4303 -16.8371 -350.8513 -239.5467 -146.1071 -46.4011 -6.2717 3.3555 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; 0.000000 1.637008 0.000000 0.963785 2.174263 0.000000 1.540557 2.206865 2.070855 0.000000 1.592098 2.938751 2.148317 2.387040 0.000000 4.930706 5.949548 5.133491 3.744324 4.788997 0.000000 3.770310 4.612860 4.475279 3.031349 3.007087 3.193900 0.000000 3.244401 4.265054 3.933924 2.910663 2.180843 3.696136 0.979865 0.000000 2.641432 1.005015 3.127583 2.993058 3.869684 6.676443 5.287363 5.030205 0.000000 3.016885 1.558067 3.535014 2.859286 4.259880 6.321088 5.144727 5.067113 0.964205 0.000000 3.259448 3.990525 3.946584 2.227790 2.921118 2.839592 0.977032 1.527135 4.642963 4.400162 0.000000 3.838269 4.645799 4.040056 2.483798 4.138979 1.537542 3.152563 3.550925 5.313847 4.910131 2.394883 0.000000 2.604875 3.877577 3.112964 3.193094 1.014986 4.902937 2.811094 1.844122 4.759038 5.131475 3.057142 4.554092 0.000000 3.025276 4.009447 3.611422 3.790372 1.574382 5.773410 3.328234 2.384079 4.782671 5.254342 3.649479 5.382898 0.964305 0.000000 2.565801 3.001941 3.046944 1.027338 3.194262 3.114121 2.831044 3.046721 3.603903 3.208125 1.875064 1.769934 3.836167 4.471512 0.000000 3.000145 2.898464 3.519434 1.598396 3.850083 3.828739 3.455475 3.747497 3.241533 2.627974 2.498693 2.439320 4.547551 5.060567 0.964183 0.000000 4.683783 5.593420 4.791151 3.420978 4.853145 0.964421 3.675220 4.117033 6.280931 5.877561 3.087941 0.981775 5.156729 6.036041 2.751301 3.386062 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:-1.3787,.1115,-.9206;-2.469,-.7557,-.0609;-1.413,-.1257,-1.8541;-.269,-.7011,-.2266;-.8002,1.5779,-.6976;3.471,-.5573,-.3333;1.4366,1.2924,1.2918;.8415,1.8181,.7177;-3.1131,-1.2831,.5022;-2.5624,-1.9275,.9618;1.1865,.3736,1.0731;2.1347,-1.3177,-.3326;-.3755,2.4784,-.5003;-1.0684,3.0011,-.0801;.4828,-1.1766,.2872;.0615,-1.8453,.8395;3.0586,-1.3651,-.6612; 1.7249313 1.0669037 0.7916236 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= 6.76D-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 -4.36808801e-01 -5.32748515e-01 4.97972430e-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 0.000590995 -0.002274528 0.003064033 0.001542194 -0.002164573 -0.002552325 0.002729234 -0.001011987 0.001504340 -0.000691513 0.001056784 -0.001263745 0.001108685 0.000968551 0.000222240 -0.000897834 -0.003597898 -0.002650693 -0.001615529 -0.001064128 -0.004826008 0.000029163 -0.002824201 0.002676702 -0.003213496 0.000408828 0.004728449 0.000609888 0.004120919 -0.000893515 0.002285937 0.004246550 0.002035391 -0.003484532 0.000686750 0.003660985 0.000352135 -0.002322530 -0.002591560 -0.003250232 -0.001795327 0.000906039 0.000336079 0.000792273 -0.002936718 -0.001008639 0.002341628 0.000513179 0.004577465 0.002432886 -0.001596795 0.004826008 0.002361458 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.397268088443 -458.397268423988 -0.000000335545 -458.397268419770 0.000000004218 -458.397268429898 -0.000000010128 -458.397268429992 -0.000000000094 -458.397268430025 -0.000000000033 -458.397268430 6 4.568387483135e+02 -1.638509992336e+03 4.514777856683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT4360.100S Tue Jul 18 13:17:04 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 -1.110671 0.446241 0.286002 0.486297 0.461506 0.308333 -0.779070 0.386704 -0.777045 0.296777 0.372060 0.414581 -0.799116 0.298132 -0.879492 0.318839 -0.730078 -1.00000 -19.11084 -19.10797 -19.10394 -19.09992 -19.09984 -19.05680 -1.00411 -0.99584 -0.98815 -0.98545 -0.98057 -0.91076 -0.52208 -0.51884 -0.51444 -0.50791 -0.50317 -0.42689 -0.40369 -0.39736 -0.38678 -0.37084 -0.35892 -0.31442 -0.31104 -0.30837 -0.30456 -0.30291 -0.26956 -0.26633 0.01439 0.05194 0.05660 0.08320 0.10005 0.10486 0.11255 0.12873 0.12995 0.14527 0.15217 0.15712 0.16993 0.17322 0.17840 0.19281 0.19642 0.20421 0.21728 0.22166 0.22853 0.24697 0.24970 0.25327 0.26203 0.28071 0.28757 0.29270 0.30374 0.31694 0.33344 0.33501 0.36279 0.38739 0.45967 0.51104 0.52395 0.53142 0.53772 0.56432 0.58960 0.60505 0.61046 0.62094 0.63228 0.64633 0.93682 0.95150 0.95581 0.96778 0.98051 0.98510 0.99461 1.00563 1.01639 1.02503 1.02763 1.05264 1.08181 1.08672 1.09010 1.12374 1.13577 1.19784 1.24197 1.25842 1.26478 1.28251 1.30961 1.31170 1.32528 1.35621 1.38542 1.39129 1.40655 1.42946 1.45058 1.48227 1.50674 1.51697 1.53082 1.53481 1.56860 1.57942 1.61554 1.62740 1.67560 1.68851 1.73260 1.75230 1.79032 1.80605 1.93180 2.03469 2.05243 2.06431 2.08462 2.09870 2.25463 2.30094 2.37189 2.39538 2.44920 2.47581 2.49863 2.55184 2.56507 2.61268 2.69598 2.70005 2.75009 2.76485 2.77406 2.83848 2.99027 3.06452 3.08686 3.10467 3.10905 3.12470 3.13460 3.14700 3.15231 3.16108 3.16549 3.20698 3.24660 3.26961 3.31303 3.32613 3.33391 3.34169 3.38182 3.67785 3.70429 3.70966 3.72682 3.76796 3.90093 3.90712 3.91897 3.92594 3.93783 3.94967 4.94444 4.95238 4.97151 5.01407 5.03626 5.09783 5.16060 5.33011 5.34243 5.34951 5.40317 5.46855 5.58157 5.65186 5.66626 5.69321 5.72612 5.75418 49.87546 49.88866 49.89678 49.91366 49.93410 50.00100 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 -1.127000 0.436460 0.285191 0.457018 0.440797 0.310591 -0.779435 0.387330 -0.774019 0.302276 0.371954 0.425324 -0.784965 0.305656 -0.838172 0.323475 -0.742480 -1.00000 -2.24447931e-01 -5.71695296e-01 3.74314594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5705 -1.4531 0.9514 1.8282 -81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085 -21.2841 9.6752 11.6089 -1.2954 1.3577 -5.6085 57.3060 -7.3502 -10.6863 -36.8545 53.5179 -0.5179 -17.0770 -15.0084 20.6297 -16.8469 -1442.8008 -566.1870 -205.6316 -12.2899 69.4166 -9.1087 -2.2436 3.8482 -20.2571 -356.4247 -242.9017 -149.1422 -41.1733 -10.3617 3.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3972684 6.69E-9 1.251E-5 2.3655399,10.6246401,-12.9901801,-2.5477062,7.180283,-2.4486007 C01 [X(H11O6)] -0.1684345 0.6772683 0.1739575 0.000002093 -0.000032759 0.000006713 -0.000024207 0.000015600 0.000017494 -0.000007493 -0.000010477 0.000000291 -0.000013550 -0.000002946 0.000005847 -0.000008126 0.000003853 -0.000001263 0.000011562 0.000005729 0.000007309 0.000010722 0.000017736 -0.000017966 -0.000008590 0.000009849 -0.000015078 -0.000004011 -0.000021237 -0.000003881 -0.000005611 -0.000007056 0.000003354 0.000001825 -0.000011126 0.000009083 0.000015870 0.000014242 0.000001685 0.000012427 -0.000005237 -0.000016378 -0.000020075 0.000009529 -0.000024927 0.000002923 -0.000002050 0.000005729 0.000015281 0.000006449 0.000006005 0.000018961 0.000009901 0.000015981 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; Gaussian 16 GINC-CIBELES2-188 LAMSABHI Optimization acidity/ CONF55 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; Optimization acidity/ CONF55 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/CONF55/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 2 4 5 6 7 7 8 9 11 12 12 13 15 2 3 4 5 9 15 13 17 8 11 13 10 15 15 17 14 16 1.637 0.9638 1.5406 1.5921 1.005 1.0273 1.015 0.9644 0.9799 0.977 1.8441 0.9642 1.8751 1.7699 0.9818 0.9643 0.9642 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 3 3 4 8 2 7 5 5 8 4 4 4 11 11 12 6 1 1 1 1 1 1 7 9 11 13 13 13 15 15 15 15 15 15 17 3 4 5 4 5 5 11 10 15 8 14 14 11 12 16 12 16 16 12 110.7655 87.9224 131.0284 109.3975 112.04 99.2661 102.5917 104.5784 165.318 94.9819 105.3626 112.3626 95.8362 123.0095 106.7154 82.0932 119.8181 123.5838 104.372 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 1 1 1 7 15 1 1 1 7 15 2 4 5 8 12 2 4 5 8 12 9 15 13 13 17 9 15 13 13 17 16 7 6 4 7 16 7 6 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1857 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 175.5246 176.0838 168.5716 177.9405 178.2504 178.4066 182.8422 181.3582 179.9279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 2 2 2 3 3 3 5 5 5 11 11 8 7 7 7 4 11 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 11 11 11 15 15 15 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 13 11 15 15 15 17 17 17 10 10 10 8 14 8 14 8 14 11 12 16 11 12 16 11 12 16 5 14 15 4 12 16 6 6 6 104.8161 -4.9723 -104.8072 80.8669 -33.2046 -127.6529 118.2756 -12.8099 -126.8814 -118.0582 159.3577 4.5833 130.3234 47.7393 -107.0351 13.1338 -69.4503 135.7753 7.7788 115.2298 13.2464 -21.6735 100.92 -134.7411 88.0608 -3.313 -123.5876 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. 0.00015 0.00020 0.00034 0.00042 0.00046 0.00096 0.00212 0.00290 0.00324 0.00351 0.00524 0.00733 0.00803 0.00999 0.01239 0.01296 0.01368 0.01461 0.01479 0.01669 0.01688 0.01787 0.01878 0.02334 0.02504 0.02771 0.03067 0.03197 0.03428 0.05641 0.07254 0.09046 0.12642 0.13589 0.33563 0.36227 0.40185 0.45506 0.46831 0.47011 0.52626 0.52847 0.52898 0.52917 0.52946 Angle between quadratic step and forces= 64.85 degrees. 1 2 3 0.00483283 0.00001319 0.00000000 0.00000921 0.00000188 0.00000188 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3.09350 1.82129 2.91123 3.00863 1.89920 1.94139 1.91805 1.82249 1.85168 1.84632 3.48489 1.82208 3.54336 3.34469 1.85529 1.82227 1.82204 1.93322 1.53453 2.28688 1.90935 1.95547 1.73252 1.79056 1.82524 2.88534 1.65775 1.83892 1.96110 1.67266 2.14692 1.86254 1.43280 2.09122 2.15694 1.82164 3.10993 3.06348 3.07324 2.94213 3.10565 3.11106 3.11378 3.19120 3.16530 3.14033 1.82939 -0.08678 -1.82923 1.41139 -0.57953 -2.22796 2.06430 -0.22357 -2.21450 -2.06050 2.78132 0.07999 2.27457 0.83321 -1.86811 0.22923 -1.21214 2.36973 0.13577 2.01114 0.23119 -0.37827 1.76139 -2.35168 1.53695 -0.05782 -2.15701 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00093 -0.00000 0.00027 0.00001 -0.00017 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00044 0.00001 0.00001 0.00116 -0.00007 0.00002 0.00001 0.00062 -0.00019 -0.00101 -0.00008 0.00059 -0.00027 -0.00016 0.00000 0.00092 0.00048 -0.00012 -0.00328 -0.00028 0.00631 -0.00018 -0.00056 -0.00096 -0.00434 -0.00001 -0.00006 0.00045 0.00020 -0.00080 0.00086 -0.00020 -0.00037 -0.00012 -0.00008 -0.00092 0.00128 0.00138 0.00202 0.00115 0.00450 0.00173 0.00507 0.00175 0.00509 -0.00069 0.00020 -0.00189 -0.00120 -0.00031 -0.00239 -0.00177 -0.00089 -0.00297 -0.00196 -0.00254 0.00192 -0.00005 0.00633 0.00069 -0.00415 -0.00274 -0.00033 0.00093 -0.00000 0.00027 0.00001 -0.00017 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00044 0.00001 0.00001 0.00116 -0.00007 0.00002 0.00001 0.00062 -0.00019 -0.00101 -0.00008 0.00059 -0.00027 -0.00016 0.00000 0.00092 0.00048 -0.00013 -0.00328 -0.00027 0.00631 -0.00018 -0.00056 -0.00096 -0.00434 -0.00001 -0.00006 0.00045 0.00020 -0.00080 0.00085 -0.00020 -0.00036 -0.00012 -0.00007 -0.00092 0.00128 0.00138 0.00202 0.00115 0.00450 0.00173 0.00507 0.00175 0.00510 -0.00069 0.00020 -0.00189 -0.00120 -0.00031 -0.00239 -0.00178 -0.00088 -0.00297 -0.00196 -0.00254 0.00192 -0.00005 0.00633 0.00069 -0.00415 -0.00273 -0.00034 3.09442 1.82129 2.91150 3.00863 1.89904 1.94139 1.91808 1.82251 1.85168 1.84632 3.48533 1.82209 3.54337 3.34585 1.85522 1.82229 1.82206 1.93384 1.53435 2.28587 1.90927 1.95605 1.73224 1.79040 1.82524 2.88626 1.65823 1.83880 1.95782 1.67238 2.15323 1.86235 1.43224 2.09026 2.15260 1.82163 3.10987 3.06393 3.07344 2.94133 3.10650 3.11085 3.11342 3.19108 3.16522 3.13942 1.83067 -0.08540 -1.82721 1.41255 -0.57503 -2.22624 2.06937 -0.22182 -2.20940 -2.06120 2.78151 0.07811 2.27337 0.83290 -1.87051 0.22745 -1.21302 2.36675 0.13381 2.00860 0.23311 -0.37833 1.76772 -2.35098 1.53280 -0.06056 -2.15735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.017314 0.004831 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824573e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 271.8021189185 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) -0.0128401342 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.637008 0.000000 0.963785 2.174263 0.000000 1.540557 2.206865 2.070855 0.000000 1.592098 2.938751 2.148317 2.387040 0.000000 4.930706 5.949548 5.133491 3.744324 4.788997 0.000000 3.770310 4.612860 4.475279 3.031349 3.007087 3.193900 0.000000 3.244401 4.265054 3.933924 2.910663 2.180843 3.696136 0.979865 0.000000 2.641432 1.005015 3.127583 2.993058 3.869684 6.676443 5.287363 5.030205 0.000000 3.016885 1.558067 3.535014 2.859286 4.259880 6.321088 5.144727 5.067113 0.964205 0.000000 3.259448 3.990525 3.946584 2.227790 2.921118 2.839592 0.977032 1.527135 4.642963 4.400162 0.000000 3.838269 4.645799 4.040056 2.483798 4.138979 1.537542 3.152563 3.550925 5.313847 4.910131 2.394883 0.000000 2.604875 3.877577 3.112964 3.193094 1.014986 4.902937 2.811094 1.844122 4.759038 5.131475 3.057142 4.554092 0.000000 3.025276 4.009447 3.611422 3.790372 1.574382 5.773410 3.328234 2.384079 4.782671 5.254342 3.649479 5.382898 0.964305 0.000000 2.565801 3.001941 3.046944 1.027338 3.194262 3.114121 2.831044 3.046721 3.603903 3.208125 1.875064 1.769934 3.836167 4.471512 0.000000 3.000145 2.898464 3.519434 1.598396 3.850083 3.828739 3.455475 3.747497 3.241533 2.627974 2.498693 2.439320 4.547551 5.060567 0.964183 0.000000 4.683783 5.593420 4.791151 3.420978 4.853145 0.964421 3.675220 4.117033 6.280931 5.877561 3.087941 0.981775 5.156729 6.036041 2.751301 3.386062 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:-1.3787,.1115,-.9206;-2.469,-.7557,-.0609;-1.413,-.1257,-1.8541;-.269,-.7011,-.2266;-.8002,1.5779,-.6976;3.471,-.5573,-.3333;1.4366,1.2924,1.2918;.8415,1.8181,.7177;-3.1131,-1.2831,.5022;-2.5624,-1.9275,.9618;1.1865,.3736,1.0731;2.1347,-1.3177,-.3326;-.3755,2.4784,-.5003;-1.0684,3.0011,-.0801;.4828,-1.1766,.2872;.0615,-1.8453,.8395;3.0586,-1.3651,-.6612; 1.7249313 1.0669037 0.7916236 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= 6.76D-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 -458.397268430021 -458.397268430 1 4.568387497192e+02 -1.638509995889e+03 4.514777878161e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. 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 1.88D+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= 1.28D+00 1.74D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.97D-02 2.10D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 7.13D-05 9.43D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.59D-07 4.37D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.83D-10 1.68D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.42D-13 4.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.367 1.130 72.691 0.627 -2.742 67.074 64.735 1.029 66.782 0.388 -2.505 61.230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1150.200S Tue Jul 18 13:19:29 2023 -19.11084 -19.10797 -19.10394 -19.09992 -19.09984 -19.05680 -1.00411 -0.99584 -0.98815 -0.98545 -0.98057 -0.91076 -0.52208 -0.51884 -0.51444 -0.50791 -0.50317 -0.42689 -0.40369 -0.39736 -0.38678 -0.37084 -0.35892 -0.31442 -0.31104 -0.30837 -0.30456 -0.30291 -0.26956 -0.26633 0.01439 0.05194 0.05660 0.08320 0.10005 0.10486 0.11255 0.12873 0.12995 0.14527 0.15217 0.15712 0.16993 0.17322 0.17840 0.19281 0.19642 0.20421 0.21728 0.22166 0.22853 0.24697 0.24970 0.25327 0.26203 0.28071 0.28757 0.29270 0.30374 0.31694 0.33344 0.33501 0.36279 0.38739 0.45967 0.51104 0.52395 0.53142 0.53772 0.56432 0.58960 0.60505 0.61046 0.62094 0.63228 0.64633 0.93682 0.95150 0.95581 0.96778 0.98051 0.98510 0.99461 1.00563 1.01639 1.02503 1.02763 1.05264 1.08181 1.08672 1.09010 1.12374 1.13577 1.19784 1.24197 1.25842 1.26478 1.28251 1.30961 1.31170 1.32528 1.35621 1.38542 1.39129 1.40655 1.42946 1.45058 1.48227 1.50674 1.51697 1.53082 1.53481 1.56860 1.57942 1.61554 1.62740 1.67560 1.68851 1.73260 1.75230 1.79032 1.80605 1.93180 2.03469 2.05243 2.06431 2.08462 2.09870 2.25463 2.30094 2.37189 2.39538 2.44920 2.47581 2.49863 2.55184 2.56507 2.61268 2.69598 2.70005 2.75009 2.76485 2.77406 2.83848 2.99027 3.06452 3.08686 3.10467 3.10905 3.12470 3.13460 3.14700 3.15231 3.16108 3.16549 3.20698 3.24660 3.26961 3.31303 3.32613 3.33391 3.34169 3.38182 3.67785 3.70429 3.70966 3.72682 3.76796 3.90093 3.90712 3.91897 3.92594 3.93783 3.94967 4.94443 4.95238 4.97151 5.01407 5.03626 5.09783 5.16060 5.33011 5.34243 5.34951 5.40317 5.46855 5.58157 5.65186 5.66626 5.69321 5.72612 5.75418 49.87546 49.88866 49.89678 49.91366 49.93410 50.00100 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 -1.127000 0.436460 0.285190 0.457018 0.440797 0.310591 -0.779435 0.387330 -0.774019 0.302276 0.371954 0.425324 -0.784965 0.305656 -0.838172 0.323475 -0.742480 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.841809 -0.020151 -0.035283 -0.038512 -0.057679 -0.006565 -1.00000 -2.24447818e-01 -5.71695114e-01 3.74314697e-01 7.13668478e+01 1.13010054e+00 7.26912127e+01 6.27402381e-01 -2.74241511e+00 6.70736483e+01 -9.3715 -4.3838 -0.0010 0.0003 0.0008 10.7705 15.1922 18.4572 37.8060 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 12.8608 17.2254 37.4080 40.2197 60.8613 84.3625 96.4468 103.4491 171.2050 187.9178 207.1223 215.0961 227.8202 237.1721 293.3899 316.5364 384.6203 391.0083 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132.5988 117.7280 108.5069 229.9586 112.3290 240.1945 28.3866 74.9728 80.2556 10.1414 45.7703 440.8207 344.7007 215.6871 254.6014 262.5815 103.5108 98.6863 258.8595 24.0487 150.8588 2909.9918 3090.2029 1471.9754 888.7961 815.6183 828.9782 26.9938 117.4587 48.3908 153.4861 50.7837 0.04 0.01 0.09 -0.00 -0.14 -0.10 0.17 -0.03 0.10 0.01 0.08 0.23 0.06 0.01 0.04 -0.12 -0.07 -0.36 0.13 0.17 0.03 0.11 0.12 -0.00 -0.04 -0.23 -0.23 -0.07 -0.27 -0.26 0.09 0.15 0.15 -0.15 -0.02 -0.01 0.08 0.02 -0.02 0.09 0.05 -0.05 -0.00 0.13 0.30 -0.00 0.11 0.27 -0.22 -0.10 -0.18 0.07 -0.09 -0.03 0.00 0.04 0.03 0.08 -0.16 -0.01 0.01 -0.10 0.06 0.16 -0.12 -0.12 -0.17 0.30 -0.09 -0.14 -0.09 0.23 -0.01 -0.11 0.08 -0.03 0.11 0.06 -0.06 0.17 0.17 -0.12 -0.10 0.22 -0.08 0.14 -0.08 0.23 -0.14 -0.17 0.22 -0.01 -0.34 -0.02 -0.09 0.11 -0.02 -0.21 -0.04 -0.11 0.31 -0.20 -0.11 0.00 0.12 -0.17 -0.04 0.01 -0.12 0.03 0.12 -0.10 -0.04 0.07 0.02 -0.04 0.07 -0.14 0.38 0.18 0.29 -0.09 -0.22 0.24 -0.08 -0.15 -0.23 -0.07 -0.08 -0.29 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0.595097e+00 -0.225412 -0.519031 17 0.468564e+00 -0.329231 -0.758083 18 0.458817e+00 -0.338361 -0.779104 19 0.379392e+00 -0.420911 -0.969184 20 0.324664e+00 -0.488565 -1.124963 21 0.307433e+00 -0.512250 -1.179499 22 0.283681e+00 -0.547170 -1.259905 23 0.270007e+00 -0.568626 -1.309309 24 0.246070e+00 -0.608941 -1.402139 0.396071e+08 7.597773 17.494519 1 0.166180e+02 1.220580 2.810488 2 0.125371e+02 1.098197 2.528691 3 0.605462e+01 0.782087 1.800822 4 0.566849e+01 0.753467 1.734922 5 0.392931e+01 0.594316 1.368463 6 0.299019e+01 0.475699 1.095337 7 0.268724e+01 0.429306 0.988513 8 0.254458e+01 0.405617 0.933967 9 0.177847e+01 0.250046 0.575751 10 0.167729e+01 0.224609 0.517182 11 0.158243e+01 0.199325 0.458963 12 0.154839e+01 0.189880 0.437215 13 0.149942e+01 0.175923 0.405078 14 0.146709e+01 0.166456 0.383279 15 0.132053e+01 0.120749 0.278035 16 0.127726e+01 0.106281 0.244721 17 0.118524e+01 0.073806 0.169944 18 0.117861e+01 0.071370 0.164337 19 0.112765e+01 0.052173 0.120132 20 0.109616e+01 0.039874 0.091813 21 0.108695e+01 0.036211 0.083379 22 0.107487e+01 0.031356 0.072199 23 0.106825e+01 0.028671 0.066018 24 0.105727e+01 0.024186 0.055691 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.719052e+06 5.856760 13.485689 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5705 -1.4531 0.9514 1.8282 -81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085 -21.2841 9.6752 11.6089 -1.2954 1.3577 -5.6085 57.3060 -7.3502 -10.6863 -36.8545 53.5179 -0.5179 -17.0770 -15.0084 20.6297 -16.8469 -1442.8007 -566.1870 -205.6316 -12.2899 69.4166 -9.1087 -2.2436 3.8482 -20.2571 -356.4247 -242.9017 -149.1422 -41.1733 -10.3617 3.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3972684 1.258E-9 1.251E-5 0.1291783 0.144962 -458.2523064 -458.2513623 -458.3139485 2.3655392,10.6246412,-12.9901804,-2.5477068,7.1802846,-2.4486002 C01 [X(H11O6)] -0.1684346 0.6772682 0.1739573 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0.1371568 0.4798922 0.5629089 -0.0584586 -0.2749148 -0.0940738 0.3996735 0.0684828 -0.3051879 0.0302865 0.8057901 -0.8659618 -0.1671324 -0.2838986 -0.1644142 -1.3589302 -0.0995852 -0.3103118 -0.1271285 -1.0577856 0.320724 -0.0449752 0.0504747 -0.0055617 0.3999878 -0.0371844 0.1061055 0.0073924 0.3080841 -0.997718 -0.1405418 -0.0004564 -0.1388784 -1.1708509 0.337127 0.0002218 0.3567754 -1.3852821 0.3972643 0.0457462 0.0403521 0.0300712 0.3252506 -0.0085241 0.0564904 -0.0777152 0.3025346 -0.8133551 0.1464948 0.1610844 0.1464759 -0.8364859 0.0290559 0.1464603 0.0341589 -1.0478542 65.9380245|0.1045564|73.7966004|-0.9416685|0.8356522|71.3970839 0.000002094 -0.000032750 0.000006718 -0.000024196 0.000015581 0.000017484 -0.000007494 -0.000010476 0.000000292 -0.000013551 -0.000002952 0.000005853 -0.000008134 0.000003835 -0.000001273 0.000011547 0.000005710 0.000007285 0.000010723 0.000017737 -0.000017955 -0.000008590 0.000009859 -0.000015088 -0.000004019 -0.000021238 -0.000003864 -0.000005611 -0.000007041 0.000003345 0.000001822 -0.000011136 0.000009078 0.000015852 0.000014248 0.000001714 0.000012423 -0.000005230 -0.000016364 -0.000020065 0.000009533 -0.000024931 0.000002928 -0.000002044 0.000005720 0.000015283 0.000006449 0.000006004 0.000018988 0.000009915 0.000015982 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; 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/ CONF55 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 30 271.8021189185 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) -0.0128401342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.637008 0.000000 0.963785 2.174263 0.000000 1.540557 2.206865 2.070855 0.000000 1.592098 2.938751 2.148317 2.387040 0.000000 4.930706 5.949548 5.133491 3.744324 4.788997 0.000000 3.770310 4.612860 4.475279 3.031349 3.007087 3.193900 0.000000 3.244401 4.265054 3.933924 2.910663 2.180843 3.696136 0.979865 0.000000 2.641432 1.005015 3.127583 2.993058 3.869684 6.676443 5.287363 5.030205 0.000000 3.016885 1.558067 3.535014 2.859286 4.259880 6.321088 5.144727 5.067113 0.964205 0.000000 3.259448 3.990525 3.946584 2.227790 2.921118 2.839592 0.977032 1.527135 4.642963 4.400162 0.000000 3.838269 4.645799 4.040056 2.483798 4.138979 1.537542 3.152563 3.550925 5.313847 4.910131 2.394883 0.000000 2.604875 3.877577 3.112964 3.193094 1.014986 4.902937 2.811094 1.844122 4.759038 5.131475 3.057142 4.554092 0.000000 3.025276 4.009447 3.611422 3.790372 1.574382 5.773410 3.328234 2.384079 4.782671 5.254342 3.649479 5.382898 0.964305 0.000000 2.565801 3.001941 3.046944 1.027338 3.194262 3.114121 2.831044 3.046721 3.603903 3.208125 1.875064 1.769934 3.836167 4.471512 0.000000 3.000145 2.898464 3.519434 1.598396 3.850083 3.828739 3.455475 3.747497 3.241533 2.627974 2.498693 2.439320 4.547551 5.060567 0.964183 0.000000 4.683783 5.593420 4.791151 3.420978 4.853145 0.964421 3.675220 4.117033 6.280931 5.877561 3.087941 0.981775 5.156729 6.036041 2.751301 3.386062 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:-1.3787,.1115,-.9206;-2.469,-.7557,-.0609;-1.413,-.1257,-1.8541;-.269,-.7011,-.2266;-.8002,1.5779,-.6976;3.471,-.5573,-.3333;1.4366,1.2924,1.2918;.8415,1.8181,.7177;-3.1131,-1.2831,.5022;-2.5624,-1.9275,.9618;1.1865,.3736,1.0731;2.1347,-1.3177,-.3326;-.3755,2.4784,-.5003;-1.0684,3.0011,-.0801;.4828,-1.1766,.2872;.0615,-1.8453,.8395;3.0586,-1.3651,-.6612; 1.7249313 1.0669037 0.7916236 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= 6.76D-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 -458.397268430030 -458.397268430 1 4.568387475156e+02 -1.638509995028e+03 4.514777891585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT39.500S Tue Jul 18 13:19:34 2023 -19.11084 -19.10797 -19.10394 -19.09992 -19.09984 -19.05680 -1.00411 -0.99584 -0.98815 -0.98545 -0.98057 -0.91076 -0.52208 -0.51884 -0.51444 -0.50791 -0.50317 -0.42689 -0.40369 -0.39736 -0.38678 -0.37084 -0.35892 -0.31442 -0.31104 -0.30837 -0.30456 -0.30291 -0.26956 -0.26633 0.01439 0.05194 0.05660 0.08320 0.10005 0.10486 0.11255 0.12873 0.12995 0.14527 0.15217 0.15712 0.16993 0.17322 0.17840 0.19281 0.19642 0.20421 0.21728 0.22166 0.22853 0.24697 0.24970 0.25327 0.26203 0.28071 0.28757 0.29270 0.30374 0.31694 0.33344 0.33501 0.36279 0.38739 0.45967 0.51104 0.52395 0.53142 0.53772 0.56432 0.58960 0.60505 0.61046 0.62094 0.63228 0.64633 0.93682 0.95150 0.95581 0.96778 0.98051 0.98510 0.99461 1.00563 1.01639 1.02503 1.02763 1.05264 1.08181 1.08672 1.09010 1.12374 1.13577 1.19784 1.24197 1.25842 1.26478 1.28251 1.30961 1.31170 1.32528 1.35621 1.38542 1.39129 1.40655 1.42946 1.45058 1.48227 1.50674 1.51697 1.53082 1.53481 1.56860 1.57942 1.61554 1.62740 1.67560 1.68851 1.73260 1.75230 1.79032 1.80605 1.93180 2.03469 2.05243 2.06431 2.08462 2.09870 2.25463 2.30094 2.37189 2.39538 2.44920 2.47581 2.49863 2.55184 2.56507 2.61268 2.69598 2.70005 2.75009 2.76485 2.77406 2.83848 2.99027 3.06452 3.08686 3.10467 3.10905 3.12470 3.13460 3.14700 3.15231 3.16108 3.16549 3.20698 3.24660 3.26961 3.31303 3.32613 3.33391 3.34169 3.38182 3.67785 3.70429 3.70966 3.72682 3.76796 3.90093 3.90712 3.91897 3.92594 3.93783 3.94967 4.94444 4.95238 4.97151 5.01407 5.03626 5.09783 5.16060 5.33011 5.34243 5.34951 5.40317 5.46855 5.58157 5.65186 5.66626 5.69321 5.72612 5.75418 49.87546 49.88866 49.89678 49.91366 49.93410 50.00100 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 -1.127000 0.436460 0.285191 0.457018 0.440797 0.310591 -0.779435 0.387330 -0.774019 0.302276 0.371954 0.425324 -0.784965 0.305656 -0.838172 0.323475 -0.742480 -1.00000 -0.5705 -1.4531 0.9514 1.8282 -81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085 -21.2841 9.6752 11.6089 -1.2954 1.3577 -5.6085 57.3060 -7.3502 -10.6863 -36.8545 53.5179 -0.5179 -17.0770 -15.0084 20.6297 -16.8469 -1442.8008 -566.1870 -205.6316 -12.2899 69.4166 -9.1088 -2.2436 3.8483 -20.2571 -356.4247 -242.9017 -149.1422 -41.1733 -10.3617 3.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3972684 RMSD=1.704e-09 Dipole=-0.1684344,0.6772684,0.1739576 Quadrupole=2.3655403,10.6246399,-12.9901802,-2.5477058,7.1802823,-2.4486011 PG=C01 [X(H11O6)] 0 0.2264099521 -0.4765386173 1.5693965395 0 -0.5351990256 0.6774222013 2.4458211503 0 1.1030907856 -0.654920907 1.9278556625 0 0.3405363659 0.5476998319 0.4243089476 0 -0.3471082808 -1.7149058363 0.7494579895 0 1.6601257834 0.354673049 -3.0744600078 0 -1.1571098899 -0.627667707 -1.9346402508 0 -1.0822517795 -1.3436685872 -1.2699036953 0 -1.0261773816 1.3960793823 2.9483421335 0 -0.9717182261 2.1715482905 2.3779267049 0 -0.6918793982 0.1144222374 -1.5016805147 0 1.5022419656 1.0507909743 -1.7126492276 0 -0.7268127937 -2.4502544459 0.1618498496 0 -1.5302790108 -2.7437405502 0.6070365103 0 0.3508508581 1.1919560868 -0.3758480815 0 0.0018215974 2.0331010334 -0.0591415747 0 2.1182825063 0.9508941049 -2.4705388973 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; 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/ CONF55 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 30 271.8021189185 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) -0.0128401342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.637008 0.000000 0.963785 2.174263 0.000000 1.540557 2.206865 2.070855 0.000000 1.592098 2.938751 2.148317 2.387040 0.000000 4.930706 5.949548 5.133491 3.744324 4.788997 0.000000 3.770310 4.612860 4.475279 3.031349 3.007087 3.193900 0.000000 3.244401 4.265054 3.933924 2.910663 2.180843 3.696136 0.979865 0.000000 2.641432 1.005015 3.127583 2.993058 3.869684 6.676443 5.287363 5.030205 0.000000 3.016885 1.558067 3.535014 2.859286 4.259880 6.321088 5.144727 5.067113 0.964205 0.000000 3.259448 3.990525 3.946584 2.227790 2.921118 2.839592 0.977032 1.527135 4.642963 4.400162 0.000000 3.838269 4.645799 4.040056 2.483798 4.138979 1.537542 3.152563 3.550925 5.313847 4.910131 2.394883 0.000000 2.604875 3.877577 3.112964 3.193094 1.014986 4.902937 2.811094 1.844122 4.759038 5.131475 3.057142 4.554092 0.000000 3.025276 4.009447 3.611422 3.790372 1.574382 5.773410 3.328234 2.384079 4.782671 5.254342 3.649479 5.382898 0.964305 0.000000 2.565801 3.001941 3.046944 1.027338 3.194262 3.114121 2.831044 3.046721 3.603903 3.208125 1.875064 1.769934 3.836167 4.471512 0.000000 3.000145 2.898464 3.519434 1.598396 3.850083 3.828739 3.455475 3.747497 3.241533 2.627974 2.498693 2.439320 4.547551 5.060567 0.964183 0.000000 4.683783 5.593420 4.791151 3.420978 4.853145 0.964421 3.675220 4.117033 6.280931 5.877561 3.087941 0.981775 5.156729 6.036041 2.751301 3.386062 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:-1.3787,.1115,-.9206;-2.469,-.7557,-.0609;-1.413,-.1257,-1.8541;-.269,-.7011,-.2266;-.8002,1.5779,-.6976;3.471,-.5573,-.3333;1.4366,1.2924,1.2918;.8415,1.8181,.7177;-3.1131,-1.2831,.5022;-2.5624,-1.9275,.9618;1.1865,.3736,1.0731;2.1347,-1.3177,-.3326;-.3755,2.4784,-.5003;-1.0684,3.0011,-.0801;.4828,-1.1766,.2872;.0615,-1.8453,.8395;3.0586,-1.3651,-.6612; 1.7249313 1.0669037 0.7916236 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= 6.76D-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 -458.397268430030 -458.397268430 1 4.568387475156e+02 -1.638509995028e+03 4.514777891585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT253.600S Tue Jul 18 13:20:10 2023 -19.11084 -19.10797 -19.10394 -19.09992 -19.09984 -19.05680 -1.00411 -0.99584 -0.98815 -0.98545 -0.98057 -0.91076 -0.52208 -0.51884 -0.51444 -0.50791 -0.50317 -0.42689 -0.40369 -0.39736 -0.38678 -0.37084 -0.35892 -0.31442 -0.31104 -0.30837 -0.30456 -0.30291 -0.26956 -0.26633 0.01439 0.05194 0.05660 0.08320 0.10005 0.10486 0.11255 0.12873 0.12995 0.14527 0.15217 0.15712 0.16993 0.17322 0.17840 0.19281 0.19642 0.20421 0.21728 0.22166 0.22853 0.24697 0.24970 0.25327 0.26203 0.28071 0.28757 0.29270 0.30374 0.31694 0.33344 0.33501 0.36279 0.38739 0.45967 0.51104 0.52395 0.53142 0.53772 0.56432 0.58960 0.60505 0.61046 0.62094 0.63228 0.64633 0.93682 0.95150 0.95581 0.96778 0.98051 0.98510 0.99461 1.00563 1.01639 1.02503 1.02763 1.05264 1.08181 1.08672 1.09010 1.12374 1.13577 1.19784 1.24197 1.25842 1.26478 1.28251 1.30961 1.31170 1.32528 1.35621 1.38542 1.39129 1.40655 1.42946 1.45058 1.48227 1.50674 1.51697 1.53082 1.53481 1.56860 1.57942 1.61554 1.62740 1.67560 1.68851 1.73260 1.75230 1.79032 1.80605 1.93180 2.03469 2.05243 2.06431 2.08462 2.09870 2.25463 2.30094 2.37189 2.39538 2.44920 2.47581 2.49863 2.55184 2.56507 2.61268 2.69598 2.70005 2.75009 2.76485 2.77406 2.83848 2.99027 3.06452 3.08686 3.10467 3.10905 3.12470 3.13460 3.14700 3.15231 3.16108 3.16549 3.20698 3.24660 3.26961 3.31303 3.32613 3.33391 3.34169 3.38182 3.67785 3.70429 3.70966 3.72682 3.76796 3.90093 3.90712 3.91897 3.92594 3.93783 3.94967 4.94444 4.95238 4.97151 5.01407 5.03626 5.09783 5.16060 5.33011 5.34243 5.34951 5.40317 5.46855 5.58157 5.65186 5.66626 5.69321 5.72612 5.75418 49.87546 49.88866 49.89678 49.91366 49.93410 50.00100 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 -1.127000 0.436460 0.285191 0.457018 0.440797 0.310591 -0.779435 0.387330 -0.774019 0.302276 0.371954 0.425324 -0.784965 0.305656 -0.838172 0.323475 -0.742480 -1.00000 -0.5705 -1.4531 0.9514 1.8282 -81.5020 -50.5427 -48.6089 -1.2954 1.3577 -5.6085 -21.2841 9.6752 11.6089 -1.2954 1.3577 -5.6085 57.3060 -7.3502 -10.6863 -36.8545 53.5179 -0.5179 -17.0770 -15.0084 20.6297 -16.8469 -1442.8008 -566.1870 -205.6316 -12.2899 69.4166 -9.1088 -2.2436 3.8483 -20.2571 -356.4247 -242.9017 -149.1422 -41.1733 -10.3617 3.7578 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3972684 RMSD=1.704e-09 Dipole=-0.1684344,0.6772684,0.1739576 Quadrupole=2.3655403,10.6246399,-12.9901802,-2.5477058,7.1802823,-2.4486011 PG=C01 [X(H11O6)] 0 0.2264099521 -0.4765386173 1.5693965395 0 -0.5351990256 0.6774222013 2.4458211503 0 1.1030907856 -0.654920907 1.9278556625 0 0.3405363659 0.5476998319 0.4243089476 0 -0.3471082808 -1.7149058363 0.7494579895 0 1.6601257834 0.354673049 -3.0744600078 0 -1.1571098899 -0.627667707 -1.9346402508 0 -1.0822517795 -1.3436685872 -1.2699036953 0 -1.0261773816 1.3960793823 2.9483421335 0 -0.9717182261 2.1715482905 2.3779267049 0 -0.6918793982 0.1144222374 -1.5016805147 0 1.5022419656 1.0507909743 -1.7126492276 0 -0.7268127937 -2.4502544459 0.1618498496 0 -1.5302790108 -2.7437405502 0.6070365103 0 0.3508508581 1.1919560868 -0.3758480815 0 0.0018215974 2.0331010334 -0.0591415747 0 2.1182825063 0.9508941049 -2.4705388973 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:.2264,-.4765,1.5694;-.5352,.6774,2.4458;1.1031,-.6549,1.9279;.3405,.5477,.4243;-.3471,-1.7149,.7495;1.6601,.3547,-3.0745;-1.1571,-.6277,-1.9346;-1.0823,-1.3437,-1.2699;-1.0262,1.3961,2.9483;-.9717,2.1715,2.3779;-.6919,.1144,-1.5017;1.5022,1.0508,-1.7126;-.7268,-2.4503,.1618;-1.5303,-2.7437,.607;.3509,1.192,-.3758;.0018,2.0331,-.0591;2.1183,.9509,-2.4705; 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/ CONF55 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 30 271.8021189185 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) -0.0128401342 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.637008 0.000000 0.963785 2.174263 0.000000 1.540557 2.206865 2.070855 0.000000 1.592098 2.938751 2.148317 2.387040 0.000000 4.930706 5.949548 5.133491 3.744324 4.788997 0.000000 3.770310 4.612860 4.475279 3.031349 3.007087 3.193900 0.000000 3.244401 4.265054 3.933924 2.910663 2.180843 3.696136 0.979865 0.000000 2.641432 1.005015 3.127583 2.993058 3.869684 6.676443 5.287363 5.030205 0.000000 3.016885 1.558067 3.535014 2.859286 4.259880 6.321088 5.144727 5.067113 0.964205 0.000000 3.259448 3.990525 3.946584 2.227790 2.921118 2.839592 0.977032 1.527135 4.642963 4.400162 0.000000 3.838269 4.645799 4.040056 2.483798 4.138979 1.537542 3.152563 3.550925 5.313847 4.910131 2.394883 0.000000 2.604875 3.877577 3.112964 3.193094 1.014986 4.902937 2.811094 1.844122 4.759038 5.131475 3.057142 4.554092 0.000000 3.025276 4.009447 3.611422 3.790372 1.574382 5.773410 3.328234 2.384079 4.782671 5.254342 3.649479 5.382898 0.964305 0.000000 2.565801 3.001941 3.046944 1.027338 3.194262 3.114121 2.831044 3.046721 3.603903 3.208125 1.875064 1.769934 3.836167 4.471512 0.000000 3.000145 2.898464 3.519434 1.598396 3.850083 3.828739 3.455475 3.747497 3.241533 2.627974 2.498693 2.439320 4.547551 5.060567 0.964183 0.000000 4.683783 5.593420 4.791151 3.420978 4.853145 0.964421 3.675220 4.117033 6.280931 5.877561 3.087941 0.981775 5.156729 6.036041 2.751301 3.386062 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:-1.3787,.1115,-.9206;-2.469,-.7557,-.0609;-1.413,-.1257,-1.8541;-.269,-.7011,-.2266;-.8002,1.5779,-.6976;3.471,-.5573,-.3333;1.4366,1.2924,1.2918;.8415,1.8181,.7177;-3.1131,-1.2831,.5022;-2.5624,-1.9275,.9618;1.1865,.3736,1.0731;2.1347,-1.3177,-.3326;-.3755,2.4784,-.5003;-1.0684,3.0011,-.0801;.4828,-1.1766,.2872;.0615,-1.8453,.8395;3.0586,-1.3651,-.6612; 1.7249313 1.0669037 0.7916236 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= 4.20D-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 -458.401368033295 -458.412719994480 -0.011351961185 -458.412776671013 -0.000056676533 -458.412789190588 -0.000012519575 -458.412796876278 -0.000007685689 -458.412796919618 -0.000000043340 -458.412796938616 -0.000000018998 -458.412796938752 -0.000000000136 -458.412796938865 -0.000000000113 -458.412796939 9 4.567908906405e+02 -1.638650039858e+03 4.516501623550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT413S Tue Jul 18 13:21:02 2023 -19.11098 -19.10764 -19.10380 -19.10002 -19.09984 -19.05670 -1.00313 -0.99476 -0.98712 -0.98436 -0.97949 -0.90994 -0.52096 -0.51777 -0.51328 -0.50675 -0.50207 -0.42665 -0.40375 -0.39761 -0.38720 -0.37096 -0.35894 -0.31492 -0.31142 -0.30874 -0.30504 -0.30327 -0.26951 -0.26606 0.01280 0.05033 0.05499 0.08105 0.09837 0.10290 0.11171 0.12809 0.12896 0.14425 0.15081 0.15570 0.16887 0.17212 0.17742 0.19102 0.19421 0.20227 0.21500 0.21856 0.22509 0.24290 0.24666 0.25185 0.25777 0.27646 0.28391 0.28819 0.29736 0.31116 0.32505 0.32917 0.34755 0.36157 0.44202 0.48789 0.50660 0.50935 0.51177 0.52733 0.53488 0.55463 0.56220 0.57296 0.58919 0.60669 0.60978 0.64837 0.66356 0.67664 0.69791 0.70140 0.71139 0.72205 0.74569 0.75619 0.76729 0.77794 0.79927 0.80981 0.81849 0.82928 0.84119 0.86097 0.86794 0.87361 0.90026 0.91233 0.92680 0.93026 0.93377 0.95587 0.96795 0.97198 0.99081 0.99959 1.00129 1.01241 1.02187 1.02753 1.04698 1.05146 1.07143 1.07425 1.09289 1.10927 1.12402 1.14086 1.14364 1.14413 1.16388 1.17608 1.18633 1.19351 1.21093 1.22274 1.25663 1.26435 1.29300 1.30125 1.31587 1.33263 1.35101 1.39094 1.42686 1.43029 1.44224 1.47083 1.47870 1.50989 1.53341 1.56261 1.57556 1.58414 1.59303 1.59900 1.61713 1.63460 1.65629 1.69989 1.72721 1.77321 1.87140 1.87553 1.91128 1.95075 2.03302 2.11508 2.20802 2.25500 2.34495 2.38958 2.51118 2.66584 2.68056 2.72289 2.73116 2.74801 2.75327 2.78893 2.84741 2.86300 2.89358 2.97032 3.07899 3.10492 3.12545 3.12624 3.17190 3.18101 3.20307 3.22160 3.25676 3.26853 3.28291 3.29619 3.32067 3.36277 3.38092 3.38721 3.40445 3.42577 3.42943 3.43734 3.44163 3.47883 3.48860 3.49883 3.51780 3.52799 3.57606 3.62452 3.65607 3.75016 3.82265 3.82833 3.88319 3.94638 3.98192 3.99215 3.99346 4.02724 4.05921 4.08600 4.10818 4.12854 4.14641 4.16616 4.19238 4.23096 4.26764 4.28655 4.30738 4.31372 4.38239 4.41993 4.65562 4.65867 4.66912 4.69672 4.74252 4.78216 4.84603 4.88267 4.92704 4.94380 4.96314 5.00275 5.01100 5.01280 5.02367 5.02541 5.03300 5.07394 5.13381 5.15509 5.16161 5.17756 5.19773 5.22948 5.24640 5.25767 5.27175 5.28658 5.31156 5.32499 5.32928 5.33463 5.35317 5.35816 5.38369 5.42148 5.42933 5.45095 5.45682 5.46389 5.46928 5.48379 5.54296 5.57867 5.58299 5.58774 5.59175 5.60379 5.60612 5.61356 5.61843 5.63969 5.68460 5.73696 5.74215 5.79581 5.84226 5.89714 5.96521 6.02355 6.83214 6.88115 6.92934 6.97303 6.98966 7.00552 7.01072 7.03950 7.07189 7.10005 7.14026 14.32744 14.33606 14.34374 14.35026 14.35510 14.36001 14.37174 14.38723 14.40330 14.40411 14.41212 14.41657 14.45847 14.46522 14.48059 14.50439 14.54943 14.57807 14.59102 14.63695 14.63971 14.65132 14.67445 14.69404 14.95948 15.03529 15.04143 15.06567 15.08995 15.10563 50.00860 50.02332 50.03151 50.03703 50.06513 50.13530 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 -1.200624 0.532707 0.253809 0.587298 0.563164 0.302907 -0.855583 0.432212 -0.845151 0.296801 0.417672 0.489012 -0.864297 0.283243 -0.869876 0.277290 -0.800582 -1.00000 -0.4334 -1.4093 0.9324 1.7445 -79.8040 -49.8925 -48.1840 -1.3256 1.1871 -5.3170 -20.5105 9.4010 11.1095 -1.3256 1.1871 -5.3170 54.8702 -6.7851 -10.3066 -34.4146 51.3787 -0.4167 -15.9134 -14.6308 20.0634 -15.7255 -1410.6013 -560.4408 -203.1873 -12.1280 64.3918 -10.3417 -1.9045 4.1400 -18.6399 -350.0517 -239.5120 -147.0600 -37.5176 -11.4397 3.9167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-188 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF55water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4127969 RMSD=5.040e-09 Dipole=-0.1503945,0.658233,0.1232267 Quadrupole=2.3594565,10.2256342,-12.5850907,-2.3699004,6.842168,-2.3433767 PG=C01 [X(H11O6)] 0 0.2264099521 -0.4765386173 1.5693965395 0 -0.5351990256 0.6774222013 2.4458211503 0 1.1030907856 -0.654920907 1.9278556625 0 0.3405363659 0.5476998319 0.4243089476 0 -0.3471082808 -1.7149058363 0.7494579895 0 1.6601257834 0.354673049 -3.0744600078 0 -1.1571098899 -0.627667707 -1.9346402508 0 -1.0822517795 -1.3436685872 -1.2699036953 0 -1.0261773816 1.3960793823 2.9483421335 0 -0.9717182261 2.1715482905 2.3779267049 0 -0.6918793982 0.1144222374 -1.5016805147 0 1.5022419656 1.0507909743 -1.7126492276 0 -0.7268127937 -2.4502544459 0.1618498496 0 -1.5302790108 -2.7437405502 0.6070365103 0 0.3508508581 1.1919560868 -0.3758480815 0 0.0018215974 2.0331010334 -0.0591415747 0 2.1182825063 0.9508941049 -2.4705388973