Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF20 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:.8851,-.1572,-.6027;.7487,-1.1312,.6778;1.7792,-.3186,-.9186;.2669,.8005,-1.8642;-.2155,-1.2524,-1.255;-.0024,2.5126,.263;-.8535,.4568,2.603;-.4048,1.1106,2.0377;.5924,-1.7215,1.4748;-.0742,-2.343,1.168;-.4401,-.377,2.3201;.7987,1.187,.2374;-.9247,-1.8642,-1.5792;-1.7006,-1.5949,-1.0806;-.1327,1.3239,-2.6024;-.8385,.756,-2.921;.6417,2.021,.7802; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187254/Gau-24641.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187254/" 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/ CONF20 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6146 0.9619 1.7003 1.6841 1.5875 1.004 0.9892 0.9911 0.9613 0.9738 0.9727 1.8722 0.9616 1.8942 1.0074 0.9608 0.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 2 3 3 3 4 4 5 8 2 2 10 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 11 10 11 11 14 16 8 12 12 103.754 153.8365 81.935 94.9623 100.8795 111.7835 111.5 80.8692 84.0257 136.0579 102.1781 103.5729 91.2505 102.898 103.597 103.3905 103.6255 103.7595 92.6623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 7 1 1 1 1 7 7 1 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 17 9 17 9 15 13 17 9 17 7 6 10 2 4 7 7 6 10 2 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.2002 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 181.2055 177.8111 166.9059 167.855 175.911 176.7874 182.8503 175.1461 180.9114 172.6208 184.4816 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 3 4 4 5 5 12 12 2 3 4 12 2 3 5 12 2 2 3 3 4 4 5 5 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 9 9 17 17 10 11 10 11 10 11 10 11 14 14 14 14 16 16 16 16 6 8 6 8 6 8 6 8 2 10 6 12 -113.4663 143.4484 46.8719 -56.2133 -3.1845 -106.2697 132.7533 29.668 73.0535 174.2916 -87.737 -15.33 -41.7523 116.9431 6.5729 -132.169 -132.8061 -28.8496 120.0852 -135.9584 20.9924 124.9489 -49.81 54.1465 -22.0168 -125.2156 124.9418 21.0892 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 304 204 281.0006212576 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= 4.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 58 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00054 0.00067 0.00207 0.00301 0.00520 0.00593 0.00862 0.00990 0.01389 0.01548 0.01946 0.02059 0.02355 0.02464 0.02842 0.03421 0.03733 0.04139 0.04345 0.04886 0.05029 0.06055 0.06352 0.06920 0.07185 0.07956 0.08223 0.08558 0.09053 0.09910 0.12993 0.16122 0.16882 0.41611 0.45883 0.48174 0.49114 0.51485 0.52333 0.54725 0.55085 0.55729 0.56094 0.56328 -2.45113740e-09 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 3.10373 1.82251 3.18230 3.19014 3.09021 1.90156 1.88608 1.88508 1.82263 1.85025 1.84975 3.49412 1.82298 3.49976 1.90301 1.82202 1.82191 1.87894 2.52884 1.40834 1.63894 1.85721 1.87333 1.89745 1.42024 1.44912 2.50387 1.78721 1.83032 1.67300 1.98585 1.82387 1.82460 1.98451 1.83203 1.67984 3.10498 3.11624 3.13485 2.91968 2.93843 3.09481 3.11942 3.15937 3.10558 3.18217 3.02153 3.15915 -2.10117 2.15628 0.80513 -1.22060 -0.26260 -2.28833 2.24555 0.21982 -0.12720 1.71644 -2.74393 -1.59520 -1.12094 1.78293 -0.06084 -2.62649 -2.24625 -0.22017 2.11842 -2.13868 0.28347 2.30955 -0.87599 1.15010 -0.14291 -2.01756 2.02664 0.14555 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 0.00029 0.00000 0.00006 -0.00016 -0.00014 -0.00005 -0.00000 0.00003 0.00000 0.00000 -0.00000 -0.00009 0.00000 -0.00007 0.00003 0.00000 0.00000 0.00005 -0.00005 -0.00008 0.00006 -0.00002 -0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00010 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00007 0.00007 0.00005 0.00003 0.00004 0.00002 0.00004 -0.00001 -0.00005 0.00001 0.00005 -0.00007 -0.00014 -0.00024 -0.00025 -0.00035 -0.00017 -0.00027 -0.00021 -0.00031 0.00006 0.00009 0.00006 0.00001 0.00121 0.00101 0.00103 0.00107 0.00031 0.00029 0.00023 0.00021 0.00024 0.00022 0.00026 0.00024 0.00025 0.00022 -0.00020 -0.00021 0.00004 -0.00000 0.00003 0.00010 0.00004 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00009 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00002 -0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00001 -0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00005 -0.00010 -0.00006 -0.00005 0.00006 -0.00002 -0.00006 -0.00008 -0.00009 -0.00011 -0.00008 -0.00011 -0.00005 -0.00007 -0.00002 0.00000 0.00000 0.00007 -0.00005 -0.00005 -0.00005 -0.00004 0.00011 0.00008 0.00008 0.00006 0.00007 0.00005 0.00002 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00033 -0.00000 0.00009 -0.00006 -0.00010 -0.00005 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00007 -0.00000 0.00002 0.00003 -0.00000 0.00001 0.00008 -0.00008 -0.00011 0.00003 -0.00002 -0.00003 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00012 0.00003 -0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00007 0.00004 0.00004 0.00003 0.00006 0.00008 -0.00011 -0.00011 -0.00004 0.00011 -0.00008 -0.00020 -0.00032 -0.00034 -0.00046 -0.00026 -0.00038 -0.00026 -0.00039 0.00004 0.00009 0.00006 0.00009 0.00116 0.00096 0.00098 0.00103 0.00041 0.00037 0.00031 0.00026 0.00032 0.00027 0.00028 0.00024 0.00023 0.00021 -0.00020 -0.00021 3.10406 1.82251 3.18239 3.19008 3.09011 1.90152 1.88608 1.88509 1.82262 1.85025 1.84974 3.49405 1.82298 3.49978 1.90303 1.82202 1.82191 1.87902 2.52876 1.40823 1.63898 1.85718 1.87330 1.89749 1.42024 1.44914 2.50386 1.78720 1.83034 1.67296 1.98597 1.82390 1.82456 1.98444 1.83205 1.67985 3.10496 3.11632 3.13489 2.91972 2.93846 3.09487 3.11951 3.15926 3.10547 3.18213 3.02164 3.15906 -2.10137 2.15596 0.80479 -1.22106 -0.26285 -2.28871 2.24529 0.21943 -0.12716 1.71654 -2.74387 -1.59511 -1.11979 1.78389 -0.05985 -2.62546 -2.24584 -0.21980 2.11873 -2.13841 0.28379 2.30983 -0.87571 1.15033 -0.14268 -2.01735 2.02644 0.14534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000705 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.975042e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6424 0.9644 1.684 1.6882 1.6353 1.0063 0.9981 0.9975 0.9645 0.9791 0.9788 1.849 0.9647 1.852 1.007 0.9642 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 2 2 10 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 11 10 11 11 14 16 8 12 12 107.655 144.8921 80.6922 93.9046 106.4101 107.3341 108.7157 81.3736 83.0282 143.4611 102.3995 104.8694 95.8558 113.7806 104.5003 104.5418 113.7038 104.9676 96.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 7 1 1 1 1 7 7 2 4 5 8 11 12 2 4 5 8 11 9 15 13 17 9 17 9 15 13 17 9 7 6 10 2 4 7 7 6 10 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9022 -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 = 0.0 178.5474 179.6136 167.2851 168.3598 177.3195 178.7298 181.0184 177.9368 182.3249 173.1212 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 3 4 4 5 5 12 12 2 3 4 12 2 3 5 12 2 2 3 3 4 4 5 5 8 8 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 9 9 17 10 11 10 11 10 11 10 11 14 14 14 14 16 16 16 16 6 8 6 8 6 8 6 8 2 10 6 -120.3883 123.5456 46.1306 -69.9355 -15.0457 -131.1117 128.6607 12.5946 -7.2879 98.345 -157.2158 -91.3981 -64.2253 102.1546 -3.4858 -150.4866 -128.7009 -12.6148 121.3768 -122.5371 16.2415 132.3276 -50.1904 65.8957 -8.1882 -115.5975 116.1176 -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) -0.0141285678 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:.8851,-.1572,-.6027;.7487,-1.1312,.6778;1.7792,-.3187,-.9186;.2669,.8005,-1.8642;-.2155,-1.2524,-1.2549;-.0024,2.5126,.263;-.8534,.4568,2.603;-.4048,1.1106,2.0377;.5924,-1.7215,1.4748;-.0742,-2.343,1.168;-.4401,-.377,2.3201;.7987,1.187,.2375;-.9247,-1.8642,-1.5792;-1.7006,-1.5949,-1.0806;-.1327,1.3239,-2.6024;-.8385,.756,-2.921;.6417,2.021,.7803; 0.000000 1.614593 0.000000 0.961926 2.066574 0.000000 1.700299 3.228922 2.105641 0.000000 1.684067 2.163338 2.227939 2.195066 0.000000 2.943614 3.743495 3.547676 2.743860 4.065032 0.000000 3.698058 2.965650 4.464712 4.618381 4.267543 3.228964 0.000000 3.200423 2.864582 3.943642 3.971457 4.057232 2.297187 0.973819 0.000000 2.616909 1.003962 3.017385 4.197069 2.885141 4.444062 2.847523 3.054874 0.000000 2.972010 1.544602 3.447724 4.380896 2.660814 4.939710 3.241180 3.576745 0.961623 0.000000 3.216644 2.163121 3.926538 4.403987 3.687474 3.573983 0.972740 1.514663 1.894240 2.307826 0.000000 1.587493 2.360185 2.136531 2.202106 3.034171 1.549069 2.976291 2.166794 3.167427 3.753434 2.884095 0.000000 2.672505 2.903684 3.183647 2.932853 0.991108 4.837370 4.783559 4.711838 3.412942 2.915349 4.201245 3.947072 0.000000 2.996828 3.050603 3.709964 3.197374 1.534015 4.643350 4.300697 4.326985 3.435635 2.874151 3.825786 3.965146 0.960815 0.000000 2.688586 4.190980 3.031229 0.989168 2.908540 3.104852 5.326063 4.652918 5.140345 5.259744 5.217108 2.991790 3.440633 3.646027 0.000000 3.029755 4.362622 3.466505 1.529924 2.682783 3.731303 5.532113 4.990259 5.244811 5.187234 5.376946 3.583579 2.945014 3.107564 0.960330 0.000000 2.591562 3.155669 3.107048 2.936553 3.948614 0.961320 2.829194 1.872161 3.806665 4.439228 3.048243 1.007377 4.807761 4.692932 3.539454 4.182181 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:-.5592,.0547,.8904;.7549,.9919,.8467;-.8434,.1019,1.8081;-1.8748,-.7624,.1886;-1.1977,1.3144,-.0271;.1739,-2.4956,-.3837;2.5696,-.4266,-1.0214;1.9913,-1.1157,-.6483;1.5701,1.5693,.7467;1.2699,2.2877,.1823;2.3318,.3515,-.4882;.2238,-1.2937,.5923;-1.5169,2.0298,-.6343;-1.0513,1.853,-1.456;-2.6441,-1.1987,-.2544;-2.9594,-.5274,-.8645;.7282,-2.1167,.3043; 1.8053042 1.2960929 0.9038863 -19.10484 -19.10348 -19.10336 -19.10332 -19.10042 -19.06104 -1.00310 -0.99490 -0.99260 -0.98930 -0.98361 -0.91691 -0.51622 -0.51487 -0.51237 -0.50897 -0.50176 -0.42663 -0.40102 -0.39819 -0.39007 -0.38046 -0.36505 -0.30950 -0.30841 -0.30807 -0.30671 -0.30403 -0.27259 -0.27080 0.01342 0.05642 0.06028 0.07952 0.09432 0.10523 0.12047 0.12685 0.12998 0.15254 0.16015 0.16295 0.16994 0.17312 0.17971 0.18896 0.20147 0.20902 0.22975 0.23519 0.23897 0.24582 0.24739 0.26195 0.26545 0.28055 0.28587 0.30341 0.31890 0.32606 0.34386 0.35925 0.39920 0.42310 0.46560 0.51114 0.52591 0.53524 0.54524 0.56087 0.59404 0.59898 0.61824 0.62762 0.64399 0.65121 0.94421 0.95780 0.96249 0.97123 0.98178 0.98576 0.99647 1.01234 1.01909 1.03761 1.05064 1.05766 1.07939 1.08067 1.09276 1.12394 1.19316 1.21826 1.22895 1.24582 1.27770 1.28928 1.29508 1.30792 1.31985 1.33628 1.37274 1.40523 1.41683 1.43991 1.46182 1.47726 1.49730 1.52070 1.53378 1.56096 1.58114 1.59712 1.60199 1.63065 1.66323 1.69879 1.72662 1.76391 1.80132 1.80617 1.86315 2.05046 2.06426 2.07199 2.09008 2.09381 2.29355 2.35074 2.44719 2.47718 2.47989 2.51489 2.56546 2.59176 2.61488 2.65173 2.70073 2.74720 2.76931 2.77756 2.79660 2.87888 2.95536 3.07841 3.09815 3.11073 3.11721 3.12877 3.13183 3.14986 3.15629 3.15753 3.16330 3.20440 3.21734 3.24364 3.33692 3.34454 3.35368 3.36654 3.38596 3.66676 3.68981 3.72484 3.74692 3.76191 3.91952 3.92177 3.92599 3.95732 3.96507 3.97473 4.95651 4.96383 4.98495 5.02665 5.04087 5.18407 5.24449 5.33851 5.34897 5.36422 5.40813 5.43836 5.61759 5.65098 5.70124 5.70855 5.73032 5.76584 49.89207 49.90027 49.91583 49.92464 49.93568 50.03235 1-A. -2.5923 1.8774 -1.4657 3.5203 -78.5125 -58.9302 -43.3638 2.5648 2.8703 -0.9322 -18.2436 1.3386 16.9050 2.5648 2.8703 -0.9322 -24.4204 0.0762 3.2729 21.8656 16.0482 8.6649 -23.3924 3.2481 -16.4337 -9.1751 -1110.7360 -646.4790 -164.4596 -21.4791 68.9811 48.6671 21.7892 14.2173 -15.2040 -333.7528 -197.0172 -129.6582 -13.0962 -30.1439 -5.2886 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; 0.000000 1.642425 0.000000 0.964430 2.142077 0.000000 1.684002 3.171551 2.164172 0.000000 1.688150 2.156506 2.179482 2.198389 0.000000 3.040595 3.787501 3.595137 2.825308 4.319197 0.000000 3.868711 3.011851 4.501018 4.825205 4.768011 3.352660 0.000000 3.343068 2.906700 3.963430 4.134790 4.470125 2.404769 0.979109 0.000000 2.648136 1.006265 3.092018 4.133179 2.906392 4.461674 2.813499 3.039037 0.000000 3.041276 1.562493 3.579262 4.326730 2.747637 4.971118 3.355908 3.656027 0.964680 0.000000 3.349475 2.196068 3.965226 4.521337 4.077007 3.659023 0.978846 1.525903 1.851994 2.408592 0.000000 1.635267 2.395295 2.148562 2.200329 3.155937 1.563988 3.019259 2.199596 3.189390 3.789015 2.919247 0.000000 2.685276 2.910739 3.122408 2.938995 0.997541 5.169758 5.461541 5.263105 3.457472 3.031080 4.729658 4.107274 0.000000 3.072933 2.752258 3.517847 3.688488 1.551243 5.587926 5.283588 5.257183 3.025264 2.410700 4.459103 4.447240 0.964172 0.000000 2.681777 4.129768 3.103541 0.998073 2.951539 3.125622 5.538012 4.805072 5.065297 5.190322 5.330430 2.954023 3.493047 4.332819 0.000000 3.074413 4.382219 3.520456 1.552056 2.782622 3.950764 6.032525 5.401208 5.268306 5.223212 5.728516 3.675600 3.053909 3.957476 0.964111 0.000000 2.641529 3.182066 3.100529 2.966767 4.114091 0.964492 2.811852 1.849006 3.813969 4.457987 3.041776 1.007028 5.036101 5.348626 3.526314 4.329308 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:-.6073,-.042,.8066;.4809,1.1609,.5489;-.8244,-.0437,1.7463;-1.6775,-1.1128,.0691;-1.6178,1.0848,.0589;.7427,-2.5093,-.349;2.9601,-.0178,-.6902;2.4158,-.7831,-.4132;1.1628,1.876,.3581;.736,2.4614,-.2789;2.4195,.7426,-.3944;.4736,-1.2341,.5157;-2.2043,1.7378,-.4151;-1.6637,2.5318,-.4982;-2.2901,-1.7541,-.3887;-2.9551,-1.1962,-.8082;1.1625,-1.9376,.3046; 1.8541896 1.2213358 0.8115930 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= 5.86D-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 -1.01987385e+00 7.38622257e-01 -5.76649838e-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 0.001318302 -0.000402436 -0.001131175 0.000225257 0.001981401 -0.001949041 0.002619654 -0.000399648 -0.001005433 0.001925765 -0.002827797 0.004052792 0.003264254 0.002764755 0.001526533 -0.001866653 0.003109730 -0.001589505 -0.003568994 0.000666527 0.003672381 0.002025911 0.003300470 -0.002418330 0.000295959 -0.000131323 0.003781350 -0.001897405 -0.003170958 -0.000298267 0.002131062 -0.003969982 -0.000924548 0.000004020 -0.002155960 -0.001119763 -0.000699519 -0.003293680 -0.003167031 -0.003669278 -0.000034727 0.001455775 0.000410006 0.004797069 -0.002256817 -0.003248406 -0.001791853 -0.002230925 0.000730065 0.001558413 0.003602005 0.004797069 0.002368299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.400607254603 -458.400608173616 -0.000000919013 -458.400608179102 -0.000000005486 -458.400608183118 -0.000000004016 -458.400608183881 -0.000000000763 -458.400608183886 -0.000000000005 -458.400608184 6 4.568382734035e+02 -1.648482216662e+03 4.564357244891e+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) PT11239.400S Tue Jul 18 13:31:48 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 -1.139373 0.448703 0.281966 0.426132 0.413901 0.300863 -0.776570 0.375755 -0.786611 0.308569 0.378400 0.437502 -0.742167 0.295813 -0.759425 0.307052 -0.770509 -1.00000 -19.10756 -19.10672 -19.10361 -19.10283 -19.09888 -19.06149 -1.00144 -0.99254 -0.99132 -0.98698 -0.98083 -0.91504 -0.51762 -0.51680 -0.51339 -0.50847 -0.50078 -0.42413 -0.39991 -0.39779 -0.38474 -0.37764 -0.36522 -0.31057 -0.30979 -0.30838 -0.30538 -0.30262 -0.27236 -0.27088 0.01354 0.05196 0.05944 0.08386 0.09580 0.10733 0.11593 0.13136 0.13447 0.14386 0.15605 0.16858 0.17630 0.17871 0.18085 0.18417 0.19647 0.20923 0.22159 0.23285 0.23972 0.24699 0.25350 0.26027 0.26429 0.26810 0.28336 0.30240 0.31197 0.31580 0.31729 0.32706 0.37196 0.38020 0.46269 0.51978 0.52801 0.53085 0.55640 0.55821 0.58576 0.58830 0.60805 0.62636 0.63422 0.64377 0.94405 0.94854 0.95859 0.97180 0.97818 0.98369 0.99786 1.01587 1.02233 1.03077 1.03790 1.05769 1.07011 1.07305 1.09321 1.11663 1.19403 1.22355 1.23025 1.26257 1.26489 1.28756 1.29574 1.32323 1.32476 1.33089 1.38689 1.39074 1.41626 1.42833 1.46319 1.47147 1.49871 1.50935 1.52499 1.53764 1.56655 1.58949 1.60954 1.62281 1.67598 1.68762 1.69078 1.75822 1.79074 1.79822 1.86307 2.04906 2.06380 2.07085 2.08187 2.09820 2.28043 2.33904 2.43860 2.45613 2.47782 2.51682 2.55183 2.57957 2.58898 2.62485 2.69016 2.75126 2.75897 2.77454 2.80455 2.87024 2.93697 3.06933 3.07796 3.09121 3.10380 3.12754 3.13122 3.14348 3.14415 3.16155 3.17337 3.19950 3.21299 3.22146 3.31807 3.32893 3.33933 3.34661 3.38109 3.67937 3.70718 3.70775 3.72273 3.74359 3.90666 3.91023 3.92210 3.93885 3.94609 3.96795 4.95079 4.95782 4.95942 5.00709 5.02227 5.20108 5.22808 5.33968 5.34589 5.34965 5.39445 5.41637 5.61281 5.63054 5.67932 5.68525 5.71662 5.72676 49.87895 49.88615 49.91012 49.91264 49.92843 50.02263 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 -1.115499 0.419971 0.281202 0.419982 0.408629 0.311378 -0.786785 0.382517 -0.768021 0.308216 0.384220 0.432719 -0.755893 0.305567 -0.762357 0.308672 -0.774519 -1.00000 -1.27228270e+00 1.21001129e+00 -8.45581693e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2338 3.0755 -0.2149 4.4680 -83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833 -23.8880 9.2250 14.6630 -1.9391 0.2478 -0.6833 -54.3771 36.7562 9.3411 15.8095 -3.9047 13.5831 -10.7105 -0.5434 -19.8305 -1.7593 -1301.1670 -581.7570 -114.3682 35.4362 67.6061 -55.4539 -15.8326 0.8176 0.0546 -358.5236 -203.8125 -132.3759 11.4514 -28.0301 2.5916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006082 7.986E-9 8.361E-6 10.8914684,6.6334189,-17.5248873,-0.2848357,-1.4241749,-2.4577078 C01 [X(H11O6)] -0.3567879 -1.3629307 -1.0512388 0.000010025 0.000007152 -0.000004422 -0.000002165 -0.000006216 0.000003386 -0.000006015 0.000000306 -0.000014228 -0.000016061 0.000001529 -0.000001899 -0.000011588 -0.000003251 -0.000005345 0.000003210 -0.000001667 0.000007476 0.000020478 -0.000008625 0.000002149 0.000013412 -0.000006489 0.000004096 0.000008914 -0.000002296 -0.000008087 0.000006811 -0.000004904 -0.000000630 0.000018139 0.000005347 0.000004623 -0.000002299 -0.000004594 -0.000001477 -0.000010438 0.000008519 0.000003640 -0.000010608 -0.000000438 0.000001579 -0.000010404 0.000014030 0.000004096 -0.000021326 0.000000427 0.000006352 0.000009915 0.000001168 -0.000001307 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization acidity/ CONF20 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; Optimization acidity/ CONF20 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/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6424 0.9644 1.684 1.6882 1.6353 1.0063 0.9981 0.9975 0.9645 0.9791 0.9788 1.849 0.9647 1.852 1.007 0.9642 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 2 2 10 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 11 10 11 11 14 16 8 12 12 107.655 144.8921 80.6922 93.9046 106.4101 107.3341 108.7157 81.3736 83.0282 143.4611 102.3995 104.8694 95.8558 113.7806 104.5003 104.5418 113.7038 104.9676 96.248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 1 1 7 7 1 1 1 1 7 7 1 2 4 5 8 11 12 2 4 5 8 11 12 9 15 13 17 9 17 9 15 13 17 9 17 7 6 10 2 4 7 7 6 10 2 4 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.9022 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 178.5474 179.6136 167.2851 168.3598 177.3195 178.7298 181.0184 177.9368 182.3249 173.1212 181.0057 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 3 4 4 5 5 12 12 2 3 4 12 2 3 5 12 2 2 3 3 4 4 5 5 8 8 11 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 9 9 17 17 10 11 10 11 10 11 10 11 14 14 14 14 16 16 16 16 6 8 6 8 6 8 6 8 2 10 6 12 -120.3883 123.5456 46.1306 -69.9355 -15.0457 -131.1117 128.6607 12.5946 -7.2879 98.345 -157.2158 -91.3981 -64.2253 102.1546 -3.4858 -150.4866 -128.7009 -12.6148 121.3768 -122.5371 16.2415 132.3276 -50.1904 65.8957 -8.1882 -115.5975 116.1176 8.3394 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. 0.00026 0.00029 0.00067 0.00126 0.00188 0.00279 0.00299 0.00325 0.00514 0.00598 0.00715 0.00756 0.00858 0.00902 0.01287 0.01502 0.01604 0.01737 0.01802 0.01861 0.02024 0.02097 0.02479 0.02582 0.02633 0.02722 0.02859 0.03099 0.05311 0.07214 0.07649 0.09264 0.12833 0.13307 0.37813 0.38274 0.41730 0.42390 0.45602 0.46597 0.52454 0.52816 0.52844 0.53016 0.53028 Angle between quadratic step and forces= 73.87 degrees. 1 2 0.00047871 0.00000017 0.00000016 0.00000003 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 3.10373 1.82251 3.18230 3.19014 3.09021 1.90156 1.88608 1.88508 1.82263 1.85025 1.84975 3.49412 1.82298 3.49976 1.90301 1.82202 1.82191 1.87894 2.52884 1.40834 1.63894 1.85721 1.87333 1.89745 1.42024 1.44912 2.50387 1.78721 1.83032 1.67300 1.98585 1.82387 1.82460 1.98451 1.83203 1.67984 3.10498 3.11624 3.13485 2.91968 2.93843 3.09481 3.11942 3.15937 3.10558 3.18217 3.02153 3.15915 -2.10117 2.15628 0.80513 -1.22060 -0.26260 -2.28833 2.24555 0.21982 -0.12720 1.71644 -2.74393 -1.59520 -1.12094 1.78293 -0.06084 -2.62649 -2.24625 -0.22017 2.11842 -2.13868 0.28347 2.30955 -0.87599 1.15010 -0.14291 -2.01756 2.02664 0.14555 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00044 -0.00000 0.00015 0.00032 -0.00014 -0.00007 -0.00000 -0.00004 -0.00000 0.00001 -0.00004 -0.00019 -0.00000 0.00040 0.00003 0.00000 0.00001 0.00024 -0.00032 -0.00019 -0.00006 0.00001 -0.00006 0.00016 -0.00014 0.00017 -0.00009 -0.00003 0.00003 0.00009 0.00071 0.00004 -0.00006 -0.00045 0.00002 0.00015 0.00001 0.00008 0.00008 0.00008 -0.00013 0.00012 0.00010 -0.00010 -0.00013 -0.00004 0.00006 -0.00015 0.00018 -0.00062 -0.00023 -0.00103 0.00006 -0.00075 0.00000 -0.00080 -0.00006 0.00015 0.00010 0.00022 0.00141 0.00096 0.00106 0.00119 0.00114 0.00076 0.00088 0.00050 0.00081 0.00043 0.00078 0.00040 0.00059 0.00040 -0.00052 -0.00054 0.00044 -0.00000 0.00015 0.00032 -0.00014 -0.00007 -0.00000 -0.00004 -0.00000 0.00001 -0.00004 -0.00019 -0.00000 0.00040 0.00003 0.00000 0.00001 0.00024 -0.00032 -0.00019 -0.00006 0.00001 -0.00006 0.00016 -0.00014 0.00017 -0.00009 -0.00003 0.00003 0.00009 0.00071 0.00004 -0.00006 -0.00045 0.00002 0.00015 0.00001 0.00008 0.00008 0.00008 -0.00013 0.00012 0.00010 -0.00010 -0.00013 -0.00004 0.00006 -0.00015 0.00018 -0.00062 -0.00023 -0.00103 0.00006 -0.00075 0.00000 -0.00080 -0.00006 0.00015 0.00010 0.00022 0.00141 0.00096 0.00106 0.00119 0.00114 0.00076 0.00088 0.00050 0.00081 0.00043 0.00078 0.00040 0.00059 0.00040 -0.00052 -0.00054 3.10417 1.82251 3.18245 3.19046 3.09006 1.90149 1.88608 1.88504 1.82262 1.85026 1.84971 3.49393 1.82298 3.50016 1.90304 1.82203 1.82192 1.87918 2.52852 1.40815 1.63888 1.85722 1.87327 1.89761 1.42010 1.44929 2.50378 1.78718 1.83035 1.67308 1.98656 1.82391 1.82454 1.98406 1.83205 1.68000 3.10499 3.11632 3.13493 2.91976 2.93830 3.09493 3.11952 3.15927 3.10546 3.18213 3.02160 3.15900 -2.10099 2.15565 0.80490 -1.22164 -0.26254 -2.28908 2.24555 0.21901 -0.12726 1.71659 -2.74383 -1.59498 -1.11953 1.78390 -0.05978 -2.62530 -2.24511 -0.21941 2.11931 -2.13818 0.28428 2.30998 -0.87521 1.15049 -0.14232 -2.01715 2.02612 0.14501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001448 0.000479 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.113632e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 1 2 4 5 6 7 7 8 9 9 12 13 15 2 3 4 5 12 9 15 13 17 8 11 17 10 11 17 14 16 1.6424 0.9644 1.684 1.6882 1.6353 1.0063 0.9981 0.9975 0.9645 0.9791 0.9788 1.849 0.9647 1.852 1.007 0.9642 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 2 2 10 5 4 6 6 8 1 1 1 1 1 1 1 1 1 1 7 9 9 9 13 15 17 17 17 3 4 5 12 4 5 12 5 12 12 11 10 11 11 14 16 8 12 12 107.655 144.8921 80.6922 93.9046 106.4101 107.3341 108.7157 81.3736 83.0282 143.4611 102.3995 104.8694 95.8558 113.7806 104.5003 104.5418 113.7038 104.9676 96.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 7 7 1 1 1 1 7 7 2 4 5 8 11 12 2 4 5 8 11 9 15 13 17 9 17 9 15 13 17 9 7 6 10 2 4 7 7 6 10 2 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9022 -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 = 0.0 178.5474 179.6136 167.2851 168.3598 177.3195 178.7298 181.0184 177.9368 182.3249 173.1212 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 3 4 4 5 5 12 12 2 3 4 12 2 3 5 12 2 2 3 3 4 4 5 5 8 8 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 9 9 17 10 11 10 11 10 11 10 11 14 14 14 14 16 16 16 16 6 8 6 8 6 8 6 8 2 10 6 -120.3883 123.5456 46.1306 -69.9355 -15.0457 -131.1117 128.6607 12.5946 -7.2879 98.345 -157.2158 -91.3981 -64.2253 102.1546 -3.4858 -150.4866 -128.7009 -12.6148 121.3768 -122.5371 16.2415 132.3276 -50.1904 65.8957 -8.1882 -115.5975 116.1176 -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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 276.8148147381 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) -0.0136520437 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.642425 0.000000 0.964430 2.142077 0.000000 1.684002 3.171551 2.164172 0.000000 1.688150 2.156506 2.179482 2.198389 0.000000 3.040595 3.787501 3.595137 2.825308 4.319197 0.000000 3.868711 3.011851 4.501018 4.825205 4.768011 3.352660 0.000000 3.343068 2.906700 3.963430 4.134790 4.470125 2.404769 0.979109 0.000000 2.648136 1.006265 3.092018 4.133179 2.906392 4.461674 2.813499 3.039037 0.000000 3.041276 1.562493 3.579262 4.326730 2.747637 4.971118 3.355908 3.656027 0.964680 0.000000 3.349475 2.196068 3.965226 4.521337 4.077007 3.659023 0.978846 1.525903 1.851994 2.408592 0.000000 1.635267 2.395295 2.148562 2.200329 3.155937 1.563988 3.019259 2.199596 3.189390 3.789015 2.919247 0.000000 2.685276 2.910739 3.122408 2.938995 0.997541 5.169758 5.461541 5.263105 3.457472 3.031080 4.729658 4.107274 0.000000 3.072933 2.752258 3.517847 3.688488 1.551243 5.587926 5.283588 5.257183 3.025264 2.410700 4.459103 4.447240 0.964172 0.000000 2.681777 4.129768 3.103541 0.998073 2.951539 3.125622 5.538012 4.805072 5.065297 5.190322 5.330430 2.954023 3.493047 4.332819 0.000000 3.074413 4.382219 3.520456 1.552056 2.782622 3.950764 6.032525 5.401208 5.268306 5.223212 5.728516 3.675600 3.053909 3.957476 0.964111 0.000000 2.641529 3.182066 3.100529 2.966767 4.114091 0.964492 2.811852 1.849006 3.813969 4.457987 3.041776 1.007028 5.036101 5.348626 3.526314 4.329308 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:-.6073,-.042,.8066;.4809,1.1609,.5489;-.8244,-.0437,1.7463;-1.6775,-1.1128,.0691;-1.6178,1.0848,.0589;.7427,-2.5093,-.349;2.9601,-.0178,-.6902;2.4158,-.7831,-.4132;1.1628,1.876,.3581;.736,2.4614,-.2789;2.4195,.7426,-.3944;.4736,-1.2341,.5157;-2.2043,1.7378,-.4151;-1.6637,2.5318,-.4982;-2.2901,-1.7541,-.3887;-2.9551,-1.1962,-.8082;1.1625,-1.9376,.3046; 1.8541896 1.2213358 0.8115930 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= 5.86D-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 -458.400608183878 -458.400608184 1 4.568382782106e+02 -1.648482229271e+03 4.564357322912e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.03D+01 1.88D+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= 1.35D+00 1.95D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.80D-02 2.12D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.21D-05 9.64D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.77D-08 4.09D-05. 37 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.27D-10 1.44D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.22D-13 4.81D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.48D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 297 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.229 -0.033 74.297 0.374 -0.301 66.084 64.613 0.048 68.381 0.983 -0.601 60.501 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1106.300S Tue Jul 18 13:34:08 2023 -19.10756 -19.10672 -19.10361 -19.10283 -19.09888 -19.06149 -1.00144 -0.99254 -0.99132 -0.98698 -0.98083 -0.91504 -0.51762 -0.51680 -0.51339 -0.50847 -0.50078 -0.42413 -0.39991 -0.39779 -0.38474 -0.37764 -0.36522 -0.31057 -0.30979 -0.30838 -0.30538 -0.30262 -0.27236 -0.27088 0.01354 0.05196 0.05944 0.08386 0.09580 0.10733 0.11593 0.13136 0.13447 0.14386 0.15605 0.16858 0.17630 0.17871 0.18085 0.18417 0.19647 0.20923 0.22159 0.23285 0.23972 0.24699 0.25350 0.26027 0.26429 0.26810 0.28336 0.30240 0.31197 0.31580 0.31729 0.32706 0.37196 0.38020 0.46269 0.51978 0.52801 0.53085 0.55640 0.55821 0.58576 0.58830 0.60805 0.62636 0.63422 0.64377 0.94405 0.94854 0.95859 0.97180 0.97818 0.98369 0.99786 1.01587 1.02233 1.03077 1.03790 1.05769 1.07011 1.07305 1.09321 1.11663 1.19403 1.22355 1.23025 1.26257 1.26489 1.28756 1.29574 1.32323 1.32476 1.33089 1.38689 1.39074 1.41626 1.42833 1.46319 1.47147 1.49871 1.50935 1.52499 1.53764 1.56655 1.58949 1.60954 1.62281 1.67598 1.68762 1.69078 1.75822 1.79074 1.79822 1.86307 2.04906 2.06380 2.07085 2.08187 2.09820 2.28043 2.33904 2.43860 2.45613 2.47782 2.51682 2.55183 2.57957 2.58898 2.62485 2.69016 2.75126 2.75897 2.77454 2.80455 2.87024 2.93697 3.06933 3.07796 3.09121 3.10380 3.12754 3.13122 3.14348 3.14415 3.16155 3.17337 3.19950 3.21299 3.22146 3.31807 3.32893 3.33933 3.34661 3.38109 3.67937 3.70718 3.70775 3.72273 3.74359 3.90666 3.91023 3.92210 3.93885 3.94609 3.96795 4.95079 4.95782 4.95942 5.00709 5.02227 5.20108 5.22808 5.33968 5.34589 5.34965 5.39445 5.41637 5.61281 5.63054 5.67932 5.68525 5.71662 5.72676 49.87895 49.88615 49.91012 49.91264 49.92842 50.02263 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 -1.115499 0.419971 0.281202 0.419982 0.408629 0.311378 -0.786785 0.382517 -0.768021 0.308216 0.384221 0.432719 -0.755893 0.305567 -0.762357 0.308672 -0.774519 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.834297 -0.020047 -0.039834 -0.041698 -0.033702 -0.030422 -1.00000 -1.27228284e+00 1.21001140e+00 -8.45578935e-02 7.12292028e+01 -3.29466698e-02 7.42971159e+01 3.73798293e-01 -3.00841937e-01 6.60842742e+01 -8.3559 -5.0019 -0.0006 -0.0003 0.0004 13.4162 22.6281 33.4303 63.0470 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 21.9999 31.3566 63.0374 65.6774 88.7623 107.7419 108.3949 160.9856 178.9444 189.6105 215.6375 243.5797 258.4767 270.5342 280.5675 295.3521 425.2899 449.9630 484.9260 512.3524 518.3441 550.6639 582.1254 622.7847 659.4486 831.1379 867.1865 926.5482 943.9008 1613.4575 1626.6953 1641.2250 1659.5474 1672.3643 2899.3037 2947.2121 3074.2165 3191.2844 3501.2713 3524.1808 3822.1134 3832.5420 3833.0984 3837.3037 3837.5499 6.7808 8.2466 6.3874 5.5351 6.6268 4.5885 1.1748 5.9426 1.4724 2.5256 5.1410 1.2503 3.8814 1.1149 5.3955 5.4534 1.0494 1.0497 1.0434 1.0608 1.0588 1.0649 1.0646 1.0466 1.0660 1.0303 1.0552 1.0415 1.0388 1.0714 1.0706 1.0652 1.0657 1.0700 1.0761 1.0743 1.0723 1.0664 1.0488 1.0840 1.0665 1.0656 1.0654 1.0656 1.0658 0.0019 0.0048 0.0150 0.0141 0.0308 0.0314 0.0081 0.0907 0.0278 0.0535 0.1408 0.0437 0.1528 0.0481 0.2502 0.2803 0.1118 0.1252 0.1446 0.1641 0.1676 0.1902 0.2126 0.2392 0.2731 0.4193 0.4675 0.5268 0.5453 1.6434 1.6692 1.6905 1.7293 1.7631 5.3296 5.4981 5.9707 6.3990 7.5753 7.9323 9.1796 9.2218 9.2230 9.2444 9.2474 6.2959 4.9362 4.3309 6.0371 1.4544 6.9871 235.3045 0.0561 154.4129 105.2559 28.0771 185.0423 38.7613 127.8947 121.8308 154.8544 197.6197 163.5690 110.9377 103.0452 34.5839 80.0037 43.7281 137.8683 498.0634 6.1986 446.7248 295.4655 236.7748 124.9476 339.2625 75.8909 30.8102 120.5358 2107.1334 3004.0917 1476.6648 1161.8444 592.3718 1053.6070 27.4991 90.3791 75.3806 83.4224 111.0257 -0.02 0.02 0.08 -0.00 0.00 0.09 -0.10 0.02 0.06 0.12 0.03 -0.12 -0.00 0.03 0.06 0.00 -0.13 0.45 -0.24 -0.07 -0.29 -0.16 -0.06 -0.09 0.01 -0.02 0.06 -0.02 0.03 0.13 -0.17 -0.05 -0.19 0.01 0.01 0.24 0.00 0.03 0.06 -0.00 0.04 0.08 0.22 0.03 -0.26 0.24 0.03 -0.30 0.03 -0.00 0.32 0.00 -0.01 0.06 0.04 0.01 0.25 -0.07 -0.01 0.04 -0.04 -0.04 0.12 0.14 -0.06 -0.18 -0.08 0.02 -0.06 -0.19 0.11 -0.20 -0.15 0.09 -0.19 0.06 0.03 0.38 0.10 0.11 0.43 -0.11 0.09 0.02 -0.02 0.00 -0.01 0.24 -0.10 -0.36 0.18 -0.04 -0.14 -0.08 -0.05 0.19 -0.03 -0.06 0.11 -0.03 0.02 -0.09 -0.07 0.15 0.02 0.00 0.09 0.01 -0.06 0.14 0.02 0.14 -0.09 0.05 -0.03 0.14 0.02 -0.34 0.13 -0.21 -0.05 -0.09 0.06 -0.14 -0.06 -0.02 0.04 0.05 0.01 0.08 0.05 -0.01 -0.01 -0.05 0.06 -0.15 0.07 -0.07 0.00 0.17 0.02 0.06 0.13 -0.00 0.34 -0.28 0.05 0.08 -0.51 0.16 -0.25 0.00 -0.16 -0.12 -0.06 -0.26 -0.02 -0.08 -0.07 -0.13 -0.05 -0.26 -0.11 -0.13 -0.10 -0.03 0.12 -0.09 0.25 -0.12 0.23 0.06 0.04 -0.08 0.10 0.03 -0.01 0.03 -0.09 0.08 0.09 0.04 0.16 0.05 0.02 -0.03 0.03 0.02 -0.04 0.03 0.28 0.05 0.13 0.22 0.14 -0.13 -0.23 0.05 -0.33 -0.33 0.22 0.14 0.07 0.14 -0.24 0.03 0.25 -0.03 -0.17 0.10 -0.23 0.03 0.25 -0.10 -0.01 0.11 -0.12 -0.01 0.09 -0.05 0.26 0.02 0.23 -0.01 -0.11 0.19 0.01 -0.13 0.05 -0.28 -0.01 0.04 -0.21 0.06 0.22 -0.02 -0.10 -0.07 0.20 0.08 -0.03 -0.03 -0.05 0.02 -0.07 -0.09 -0.00 -0.01 -0.03 0.18 0.00 -0.31 -0.01 0.31 -0.05 -0.04 -0.13 0.14 -0.13 -0.06 -0.04 -0.03 -0.11 0.14 -0.03 -0.06 0.07 0.13 0.05 0.07 0.02 -0.01 -0.05 -0.07 0.11 0.04 -0.02 0.06 0.02 -0.21 -0.02 -0.16 -0.23 -0.21 -0.32 -0.16 0.06 -0.00 0.00 -0.09 0.06 0.29 0.14 0.01 0.36 0.12 0.22 -0.01 -0.04 0.01 0.29 0.01 -0.40 0.02 -0.04 -0.02 -0.01 -0.01 0.04 -0.02 -0.02 0.01 -0.01 -0.02 0.04 -0.00 0.02 0.00 0.01 -0.00 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.02 -0.04 -0.04 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.02 0.04 -0.01 -0.02 0.02 0.01 0.05 0.03 0.03 -0.06 -0.56 -0.02 0.81 0.00 0.01 0.00 -0.00 -0.03 0.01 0.14 0.26 -0.03 0.01 -0.06 0.01 -0.19 -0.20 -0.13 0.20 -0.20 0.14 -0.04 0.20 0.03 -0.01 -0.14 0.01 -0.18 -0.01 0.07 0.08 0.27 -0.04 0.07 0.18 -0.11 0.16 -0.01 -0.05 -0.14 0.22 0.03 0.19 -0.17 0.14 0.21 -0.19 0.10 -0.18 -0.17 -0.14 -0.20 -0.15 -0.08 -0.08 0.24 0.02 0.01 -0.01 -0.00 -0.03 0.00 0.01 -0.01 -0.02 -0.01 0.03 0.02 0.02 -0.00 0.03 -0.04 0.08 0.06 -0.06 0.02 -0.12 -0.00 -0.03 -0.08 0.03 -0.07 0.04 0.01 -0.18 0.12 0.17 0.06 -0.08 -0.07 0.03 0.02 -0.01 -0.00 0.01 -0.06 -0.36 0.34 0.78 0.02 0.02 0.02 0.05 0.02 -0.02 0.05 0.04 -0.02 0.01 0.06 -0.01 0.08 -0.02 -0.03 -0.01 0.07 -0.02 -0.05 -0.03 -0.05 0.07 -0.05 0.02 -0.20 -0.08 0.11 0.04 0.18 -0.01 0.10 0.14 -0.04 0.12 -0.06 -0.07 0.02 0.08 0.12 -0.04 0.14 -0.03 -0.08 -0.01 0.03 0.04 -0.08 -0.00 -0.31 0.24 0.76 -0.04 -0.04 -0.03 -0.03 -0.05 -0.06 -0.14 -0.08 0.07 -0.06 -0.02 0.07 -0.05 0.14 0.05 -0.08 -0.02 0.07 -0.04 -0.01 0.02 -0.04 0.03 0.02 -0.28 -0.35 0.29 0.32 -0.01 -0.17 0.31 -0.01 -0.22 -0.15 0.22 0.09 -0.16 0.10 -0.02 0.34 -0.03 -0.13 -0.03 -0.14 0.04 -0.01 0.04 -0.01 0.10 -0.06 -0.22 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.10 -0.20 0.05 0.02 -0.00 -0.05 -0.03 -0.04 -0.00 0.04 -0.02 -0.05 0.04 0.04 -0.00 0.03 -0.03 0.00 -0.32 -0.53 0.68 -0.01 -0.00 0.02 -0.04 -0.04 -0.17 -0.04 -0.02 0.02 0.06 -0.18 -0.18 -0.02 -0.04 0.10 -0.03 0.05 -0.06 0.02 -0.03 0.02 -0.00 -0.00 0.08 0.03 0.03 0.02 0.02 0.02 0.02 -0.01 0.07 -0.05 0.02 0.03 0.22 0.12 0.13 0.10 0.01 0.01 0.22 -0.16 -0.15 -0.03 -0.14 0.16 -0.01 -0.05 -0.40 0.34 -0.06 -0.00 0.04 -0.06 -0.05 -0.09 0.14 0.08 -0.02 0.22 -0.15 -0.30 -0.06 -0.03 0.12 0.13 -0.15 0.03 -0.12 0.11 -0.09 -0.20 0.19 0.11 -0.12 -0.12 -0.09 -0.12 -0.10 -0.07 0.16 -0.07 -0.08 -0.00 -0.03 0.02 -0.01 0.03 -0.05 0.04 -0.02 0.03 -0.01 -0.01 0.02 -0.01 0.02 0.00 -0.09 -0.20 0.22 -0.01 -0.00 0.03 -0.05 0.02 -0.00 0.02 -0.01 -0.06 -0.27 0.56 0.66 -0.06 0.03 -0.15 -0.01 -0.02 -0.01 0.00 0.02 -0.00 0.07 -0.05 -0.18 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.03 0.42 -0.01 0.06 -0.06 -0.23 0.09 0.40 -0.03 0.06 -0.03 -0.17 -0.14 -0.00 0.17 -0.13 -0.23 0.26 -0.01 0.05 0.00 -0.03 0.03 0.02 -0.01 -0.14 -0.11 0.04 -0.26 -0.14 0.11 0.04 0.00 -0.05 -0.06 0.25 0.12 -0.07 0.10 -0.05 -0.08 0.09 -0.23 -0.10 -0.10 -0.07 -0.07 -0.04 -0.03 -0.14 0.11 0.06 0.01 0.43 -0.00 -0.22 -0.11 0.07 -0.00 0.47 -0.01 -0.14 -0.01 -0.14 0.17 -0.04 0.15 0.13 -0.10 -0.03 0.00 -0.05 0.00 0.12 -0.14 -0.03 -0.17 -0.10 0.03 -0.23 0.05 0.22 -0.14 -0.14 -0.02 0.19 -0.09 -0.10 0.11 -0.09 0.08 0.08 -0.09 -0.09 -0.09 -0.07 -0.06 -0.13 -0.15 -0.09 0.14 -0.09 -0.04 -0.04 0.01 -0.01 -0.07 -0.00 -0.18 0.84 -0.01 0.20 -0.07 -0.06 0.16 -0.16 -0.02 0.14 0.15 -0.08 -0.02 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.01 -0.00 0.01 0.16 0.08 -0.02 0.02 -0.00 0.04 -0.06 0.01 -0.18 -0.00 0.00 -0.02 0.10 -0.06 0.10 0.00 -0.00 -0.01 0.04 0.05 0.01 -0.01 0.00 0.01 0.00 -0.04 -0.00 -0.08 0.00 -0.21 -0.04 0.74 -0.01 0.05 -0.19 0.16 -0.04 -0.13 -0.15 -0.22 0.14 0.01 -0.00 -0.00 0.00 -0.04 0.01 -0.07 -0.01 -0.00 0.01 0.18 0.12 -0.01 0.04 0.00 0.07 0.11 0.01 0.23 -0.01 0.01 0.01 0.11 -0.06 0.10 -0.01 -0.01 -0.02 0.11 0.22 0.10 0.02 -0.01 -0.01 -0.01 -0.03 0.00 0.13 -0.14 -0.04 0.16 0.40 0.04 -0.21 0.20 0.03 0.28 0.21 -0.01 0.12 -0.10 -0.00 -0.00 -0.00 -0.00 -0.25 0.18 0.04 0.00 -0.00 0.01 -0.13 -0.11 -0.01 0.26 0.18 -0.02 -0.11 -0.11 0.00 0.02 -0.01 0.02 -0.32 0.19 -0.22 0.01 0.01 -0.00 -0.14 -0.26 -0.12 -0.00 -0.00 -0.00 -0.03 0.03 -0.01 0.15 -0.10 0.12 0.02 -0.11 -0.00 0.26 -0.40 0.14 0.13 0.11 0.02 0.07 -0.07 0.01 -0.00 -0.00 0.00 -0.17 0.13 0.04 0.01 0.00 -0.00 -0.23 -0.16 0.01 0.16 0.13 -0.06 -0.04 -0.03 -0.06 0.01 0.00 0.00 -0.16 0.10 -0.13 -0.02 -0.03 -0.01 0.29 0.52 0.24 -0.00 -0.00 0.00 0.03 0.03 0.01 -0.03 -0.01 -0.04 -0.18 -0.07 -0.04 0.01 0.04 -0.06 -0.26 -0.23 -0.04 0.20 -0.14 -0.01 0.00 -0.01 -0.01 -0.41 0.27 -0.00 -0.01 -0.02 -0.01 0.04 0.03 0.01 0.45 0.27 0.09 -0.14 -0.13 -0.05 -0.02 0.01 -0.01 0.33 -0.20 0.22 0.00 0.01 0.00 -0.02 -0.04 -0.02 -0.01 -0.00 0.00 0.02 -0.01 0.01 0.05 -0.02 0.04 -0.15 0.30 -0.02 -0.02 -0.04 0.07 -0.04 -0.10 -0.11 0.40 -0.31 0.01 0.00 0.00 -0.00 0.27 -0.05 0.37 0.01 0.01 0.02 -0.03 -0.09 -0.05 -0.27 -0.05 -0.36 -0.28 -0.16 -0.20 -0.01 0.01 0.00 0.10 -0.06 0.07 0.00 -0.00 -0.00 0.03 0.05 0.02 -0.04 0.03 -0.01 0.02 -0.01 0.02 -0.24 0.15 -0.18 -0.19 -0.03 -0.03 0.06 -0.07 0.00 0.18 0.13 -0.01 0.33 -0.16 -0.06 -0.00 0.01 -0.02 0.08 -0.11 -0.16 -0.02 -0.02 -0.01 0.35 0.29 0.02 0.08 -0.12 0.47 -0.18 -0.09 -0.17 0.01 -0.01 0.01 -0.22 0.14 -0.12 -0.00 -0.01 -0.00 0.06 0.09 0.04 -0.02 0.02 0.01 0.00 0.01 0.01 -0.23 0.11 -0.22 -0.05 -0.18 -0.01 0.05 -0.01 -0.06 0.08 0.11 0.07 -0.19 0.02 0.08 -0.00 -0.01 -0.00 -0.04 0.19 0.49 -0.03 -0.02 0.02 0.44 0.17 -0.11 0.08 0.20 -0.41 0.09 0.03 0.09 0.01 -0.01 0.00 -0.15 0.09 -0.07 -0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.00 -0.00 0.08 -0.05 0.05 0.03 0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.02 -0.01 -0.14 -0.01 0.08 -0.03 0.00 -0.05 0.35 -0.02 0.65 0.00 0.00 -0.02 -0.17 -0.02 0.08 0.29 -0.00 0.53 0.06 0.04 0.03 -0.00 0.00 -0.00 0.04 -0.02 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 -0.00 0.10 -0.13 -0.16 -0.03 0.20 -0.01 0.35 0.02 -0.50 -0.25 0.23 0.62 0.04 -0.02 -0.01 -0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.03 0.02 -0.07 -0.10 0.11 0.01 -0.01 -0.02 0.01 -0.01 -0.00 -0.01 -0.00 0.02 0.00 0.01 0.02 -0.00 0.01 -0.00 0.03 -0.00 -0.03 -0.01 0.02 0.03 -0.24 -0.02 -0.09 -0.41 -0.04 0.60 -0.22 0.20 0.55 -0.02 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 -0.03 0.05 0.01 -0.01 -0.02 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.31 0.46 0.62 0.06 0.26 0.00 0.08 0.01 -0.12 -0.06 0.06 0.15 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.07 0.06 0.03 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.06 0.05 -0.02 0.15 0.24 -0.30 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.03 -0.17 0.25 0.33 0.19 -0.07 0.02 0.01 -0.00 -0.01 0.02 -0.01 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.00 -0.03 -0.04 0.03 -0.32 -0.50 0.63 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.00 0.25 -0.17 0.26 0.01 0.02 0.00 -0.22 0.31 -0.14 0.37 0.35 0.01 -0.14 0.09 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.03 -0.00 -0.01 0.24 0.17 -0.01 0.01 0.01 -0.01 -0.14 -0.09 -0.15 -0.04 -0.01 -0.01 0.29 -0.18 0.19 0.00 -0.03 0.00 0.14 0.25 0.11 0.02 -0.00 0.01 0.01 -0.00 0.01 -0.23 0.16 -0.23 -0.01 0.01 0.00 -0.24 0.33 -0.16 -0.20 -0.19 -0.02 -0.29 0.20 0.02 0.01 -0.00 -0.00 -0.07 0.06 0.04 0.03 0.00 0.01 -0.22 -0.15 0.01 -0.07 -0.06 0.04 -0.31 -0.21 -0.32 0.02 0.00 0.01 -0.15 0.09 -0.10 0.00 -0.03 0.00 0.15 0.26 0.12 0.04 -0.00 0.02 -0.00 -0.00 -0.00 -0.21 0.15 -0.22 0.01 -0.03 0.00 -0.25 0.35 -0.14 0.10 0.10 -0.01 0.32 -0.22 -0.02 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.02 -0.00 0.01 -0.20 -0.14 0.01 0.04 0.03 -0.02 0.35 0.25 0.37 -0.01 -0.00 -0.00 0.08 -0.05 0.05 0.00 -0.04 0.00 0.15 0.26 0.12 -0.04 -0.00 -0.02 0.00 0.00 0.00 -0.26 0.18 -0.27 -0.01 -0.01 -0.00 0.16 -0.21 0.09 0.36 0.34 0.01 -0.08 0.05 0.01 0.03 0.00 -0.01 -0.23 0.20 0.13 0.03 0.00 0.01 -0.24 -0.16 0.02 -0.23 -0.21 0.12 -0.08 -0.05 -0.09 -0.03 -0.01 -0.01 0.27 -0.17 0.17 -0.00 0.02 -0.00 -0.09 -0.16 -0.07 0.01 -0.00 0.00 0.00 0.00 0.00 -0.19 0.15 -0.15 -0.01 -0.00 -0.00 0.07 -0.09 0.04 0.15 0.14 0.01 -0.09 0.08 0.00 -0.05 -0.00 0.03 0.42 -0.37 -0.23 0.02 -0.00 0.01 -0.15 -0.11 0.00 0.42 0.37 -0.22 -0.13 -0.11 -0.10 -0.01 -0.00 -0.00 0.11 -0.07 0.07 -0.00 0.01 -0.00 -0.04 -0.07 -0.03 0.01 0.00 0.01 -0.00 0.01 0.00 0.40 0.42 -0.12 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.02 -0.01 -0.00 -0.03 -0.02 0.00 0.00 -0.00 -0.02 -0.04 0.01 -0.03 -0.03 0.01 0.00 -0.02 0.02 0.01 -0.03 -0.01 -0.54 0.55 0.18 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.04 -0.01 0.01 0.00 0.00 0.49 0.53 -0.15 0.01 0.00 -0.00 0.18 0.19 0.13 0.15 -0.19 0.13 0.00 0.02 0.02 -0.00 0.00 0.00 0.01 0.02 -0.00 -0.03 -0.03 0.01 0.00 -0.03 0.02 0.01 -0.03 -0.01 0.36 -0.38 -0.12 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.00 0.46 0.45 0.34 -0.39 0.46 -0.32 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.03 -0.03 0.02 -0.01 -0.04 0.01 -0.03 -0.03 -0.02 -0.03 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.20 0.21 -0.06 0.00 0.00 -0.02 -0.39 -0.38 -0.29 -0.38 0.45 -0.32 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.00 0.19 -0.19 -0.06 0.03 -0.03 0.02 -0.01 -0.04 0.01 0.02 0.03 0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 -0.05 -0.01 0.02 0.40 0.64 -0.20 0.00 0.00 -0.00 0.01 -0.01 0.01 0.31 -0.51 -0.17 -0.03 0.03 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.07 -0.00 0.34 0.48 -0.17 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.42 0.62 0.23 -0.02 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.06 0.00 0.01 -0.00 -0.22 -0.00 0.97 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.01 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.41 0.60 0.67 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.05 0.07 -0.08 0.00 -0.00 -0.00 -0.03 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.04 -0.04 -0.00 -0.00 0.00 -0.03 -0.01 -0.01 0.01 -0.00 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.07 0.08 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.04 -0.04 0.42 -0.61 0.65 -0.01 0.02 0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.06 0.09 -0.01 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 0.04 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.15 0.23 -0.03 -0.04 0.03 -0.03 0.67 -0.54 0.43 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.00 -0.04 0.01 -0.02 -0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.06 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.05 0.01 0.52 0.79 -0.09 0.01 -0.01 0.01 -0.19 0.15 -0.12 0.00 0.00 0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 107.05556 973.33154 1477.67814 2223.70216 0.99999 -0.00504 -9.8E-4 0.00504 0.99999 -7.6E-4 9.8E-4 7.6E-4 1.0 asymmetric 1 0.08899 0.05861 0.03895 1.85419 1.22134 0.81159 343739.1 31.65 45.12 90.70 94.50 127.71 155.02 155.96 231.62 257.46 272.81 310.25 350.46 371.89 389.24 403.67 424.95 611.90 647.40 697.70 737.16 745.78 792.28 837.55 896.05 948.80 1195.82 1247.69 1333.10 1358.06 2321.41 2340.45 2361.36 2387.72 2406.16 4171.45 4240.38 4423.11 4591.55 5037.55 5070.51 5499.17 5514.17 5514.97 5521.02 5521.38 0.130923 0.146050 0.146994 0.088207 -458.269685 -458.254558 -458.253614 -458.312401 91.648 48.661 123.729 0.000 0.000 0.000 0.889 2.981 39.921 0.889 2.981 29.549 89.870 42.699 54.259 1 0.593 1.985 6.445 2 0.594 1.983 5.742 3 0.597 1.972 4.360 4 0.597 1.971 4.279 5 0.602 1.957 3.687 6 0.606 1.943 3.309 7 0.606 1.943 3.297 8 0.622 1.890 2.538 9 0.629 1.868 2.339 10 0.633 1.854 2.232 11 0.645 1.817 1.995 12 0.659 1.773 1.777 13 0.667 1.748 1.672 14 0.674 1.727 1.593 15 0.680 1.710 1.530 16 0.690 1.682 1.443 17 0.787 1.415 0.874 18 0.809 1.361 0.796 19 0.841 1.283 0.697 20 0.867 1.223 0.628 21 0.873 1.209 0.614 22 0.906 1.138 0.543 23 0.939 1.070 0.481 0.267777e-40 -40.572228 -93.421006 0.444904e+20 19.648267 45.241806 0.960728e-54 -54.017399 -124.379659 1 0.941491e+01 0.973816 2.242294 2 0.660233e+01 0.819697 1.887423 3 0.327469e+01 0.515170 1.186222 4 0.314202e+01 0.497209 1.144866 5 0.231685e+01 0.364898 0.840209 6 0.190185e+01 0.279176 0.642826 7 0.189013e+01 0.276493 0.636648 8 0.125542e+01 0.098788 0.227467 9 0.112283e+01 0.050313 0.115849 10 0.105568e+01 0.023533 0.054187 11 0.918959e+00 -0.036704 -0.084514 12 0.803674e+00 -0.094920 -0.218561 13 0.752008e+00 -0.123777 -0.285008 14 0.714174e+00 -0.146196 -0.336628 15 0.685054e+00 -0.164275 -0.378257 16 0.645572e+00 -0.190055 -0.437619 17 0.411194e+00 -0.385953 -0.888689 18 0.381125e+00 -0.418932 -0.964628 19 0.343430e+00 -0.464161 -1.068771 20 0.317247e+00 -0.498602 -1.148073 21 0.311875e+00 -0.506020 -1.165153 22 0.284806e+00 -0.545451 -1.255948 23 0.261211e+00 -0.583009 -1.342428 0.159623e+07 6.203095 14.283154 1 0.992818e+01 0.996869 2.295377 2 0.712124e+01 0.852556 1.963082 3 0.381264e+01 0.581226 1.338321 4 0.368156e+01 0.566031 1.303335 5 0.287019e+01 0.457911 1.054378 6 0.246648e+01 0.392077 0.902791 7 0.245515e+01 0.390078 0.898188 8 0.185132e+01 0.267482 0.615899 9 0.172912e+01 0.237825 0.547613 10 0.166810e+01 0.222223 0.511687 11 0.154618e+01 0.189259 0.435785 12 0.144652e+01 0.160323 0.369158 13 0.140306e+01 0.147076 0.338655 14 0.137181e+01 0.137293 0.316128 15 0.134812e+01 0.129727 0.298707 16 0.131656e+01 0.119439 0.275019 17 0.114736e+01 0.059701 0.137468 18 0.112869e+01 0.052576 0.121061 19 0.110658e+01 0.043984 0.101278 20 0.109215e+01 0.038284 0.088152 21 0.108929e+01 0.037145 0.085529 22 0.107543e+01 0.031580 0.072716 23 0.106412e+01 0.026990 0.062148 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.640183e+06 5.806304 13.369510 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2338 3.0755 -0.2149 4.4680 -83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833 -23.8880 9.2250 14.6630 -1.9391 0.2478 -0.6833 -54.3771 36.7562 9.3411 15.8095 -3.9047 13.5831 -10.7105 -0.5434 -19.8305 -1.7593 -1301.1669 -581.7569 -114.3682 35.4362 67.6061 -55.4539 -15.8326 0.8176 0.0546 -358.5236 -203.8124 -132.3759 11.4514 -28.0301 2.5916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4006082 1.692E-9 8.359E-6 0.1309233 0.1460501 -458.254558 -458.2536139 -458.3124015 10.8914686,6.6334195,-17.5248881,-0.2848354,-1.4241744,-2.4577083 C01 [X(H11O6)] -0.3567877 -1.3629309 -1.0512389 -0.9997769 -0.1687655 -0.1914931 -0.1615523 -1.7850893 0.0633119 -0.1765314 0.0523806 -1.6938886 0.4436844 0.1750658 -0.2966325 0.1414508 0.7544929 -0.4938741 -0.2427927 -0.4615911 0.985702 0.1444639 0.0432665 0.0617247 0.0436081 0.3392578 -0.0119904 0.0605492 -0.0133134 0.34577 0.5479226 -0.2712594 0.2987658 -0.2247007 0.6357411 -0.3785864 0.2498173 -0.4007886 0.9031198 0.7347903 0.404812 0.239821 0.377638 0.8411292 0.2958375 0.1943243 0.267586 0.495181 0.3614914 0.0584306 -0.0588079 0.0220405 0.3736589 -0.0094257 -0.0852629 0.0508027 0.3070685 -0.9500773 -0.0319571 -0.0007833 -0.0294009 -1.1406136 0.0321875 0.0077157 0.0316539 -0.9722922 0.4810603 0.0912146 -0.1060809 0.1272602 0.5472825 -0.2584605 -0.1067252 -0.189057 0.6440096 -0.8110922 0.0119926 0.2687328 0.0096021 -1.2200342 0.1967738 0.2646844 0.1918457 -1.1723325 0.3331701 -0.0646638 -0.0384468 -0.041827 0.3875823 -0.0016284 -0.0883136 -0.0480362 0.3262753 0.424551 -0.0468664 -0.0016195 -0.0859323 0.7519047 0.2419275 -0.0107471 0.1738222 0.4916776 0.3695382 -0.081751 -0.0994624 -0.0308982 1.1726429 0.5087207 -0.0677785 0.4708761 0.6532374 -1.0944683 -0.2136836 -0.0826728 -0.1743816 -1.0990364 -0.2371856 -0.0794552 -0.2563036 -0.7668595 0.4183606 -0.0161652 -0.0460394 -0.0383286 0.3594662 0.0463141 -0.0073061 0.0986294 0.2688417 -0.9663982 0.2153175 -0.1082266 0.2127837 -0.8450638 0.2693404 -0.081 0.2435387 -1.162133 0.3944051 -0.0387235 -0.0606881 -0.0809048 0.2715715 -0.0546075 -0.0469367 -0.000474 0.3819773 -0.8316252 -0.066264 0.2219089 -0.066457 -1.3448925 -0.2086547 0.2157584 -0.2115712 -1.0353545 66.4525305|1.6514715|73.888323|0.4311764|-0.5609414|71.2697394 0.000009995 0.000007158 -0.000004419 -0.000002170 -0.000006229 0.000003400 -0.000005996 0.000000302 -0.000014234 -0.000016056 0.000001529 -0.000001901 -0.000011588 -0.000003251 -0.000005347 0.000003207 -0.000001665 0.000007473 0.000020467 -0.000008618 0.000002176 0.000013423 -0.000006466 0.000004074 0.000008915 -0.000002281 -0.000008102 0.000006815 -0.000004900 -0.000000629 0.000018143 0.000005316 0.000004610 -0.000002298 -0.000004578 -0.000001467 -0.000010432 0.000008528 0.000003641 -0.000010609 -0.000000441 0.000001582 -0.000010401 0.000014030 0.000004107 -0.000021331 0.000000423 0.000006349 0.000009916 0.000001144 -0.000001312 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; 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/ CONF20 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 30 276.8148147381 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) -0.0136520437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.642425 0.000000 0.964430 2.142077 0.000000 1.684002 3.171551 2.164172 0.000000 1.688150 2.156506 2.179482 2.198389 0.000000 3.040595 3.787501 3.595137 2.825308 4.319197 0.000000 3.868711 3.011851 4.501018 4.825205 4.768011 3.352660 0.000000 3.343068 2.906700 3.963430 4.134790 4.470125 2.404769 0.979109 0.000000 2.648136 1.006265 3.092018 4.133179 2.906392 4.461674 2.813499 3.039037 0.000000 3.041276 1.562493 3.579262 4.326730 2.747637 4.971118 3.355908 3.656027 0.964680 0.000000 3.349475 2.196068 3.965226 4.521337 4.077007 3.659023 0.978846 1.525903 1.851994 2.408592 0.000000 1.635267 2.395295 2.148562 2.200329 3.155937 1.563988 3.019259 2.199596 3.189390 3.789015 2.919247 0.000000 2.685276 2.910739 3.122408 2.938995 0.997541 5.169758 5.461541 5.263105 3.457472 3.031080 4.729658 4.107274 0.000000 3.072933 2.752258 3.517847 3.688488 1.551243 5.587926 5.283588 5.257183 3.025264 2.410700 4.459103 4.447240 0.964172 0.000000 2.681777 4.129768 3.103541 0.998073 2.951539 3.125622 5.538012 4.805072 5.065297 5.190322 5.330430 2.954023 3.493047 4.332819 0.000000 3.074413 4.382219 3.520456 1.552056 2.782622 3.950764 6.032525 5.401208 5.268306 5.223212 5.728516 3.675600 3.053909 3.957476 0.964111 0.000000 2.641529 3.182066 3.100529 2.966767 4.114091 0.964492 2.811852 1.849006 3.813969 4.457987 3.041776 1.007028 5.036101 5.348626 3.526314 4.329308 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:-.6073,-.042,.8066;.4809,1.1609,.5489;-.8244,-.0437,1.7463;-1.6775,-1.1128,.0691;-1.6178,1.0848,.0589;.7427,-2.5093,-.349;2.9601,-.0178,-.6902;2.4158,-.7831,-.4132;1.1628,1.876,.3581;.736,2.4614,-.2789;2.4195,.7426,-.3944;.4736,-1.2341,.5157;-2.2043,1.7378,-.4151;-1.6637,2.5318,-.4982;-2.2901,-1.7541,-.3887;-2.9551,-1.1962,-.8082;1.1625,-1.9376,.3046; 1.8541896 1.2213358 0.8115930 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= 5.86D-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 -458.400608183881 -458.400608184 1 4.568382707358e+02 -1.648482227073e+03 4.564357375673e+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. PT37.700S Tue Jul 18 13:34:13 2023 -19.10756 -19.10672 -19.10361 -19.10283 -19.09888 -19.06149 -1.00144 -0.99254 -0.99132 -0.98698 -0.98083 -0.91504 -0.51762 -0.51680 -0.51339 -0.50847 -0.50078 -0.42413 -0.39991 -0.39779 -0.38474 -0.37764 -0.36522 -0.31057 -0.30979 -0.30838 -0.30538 -0.30262 -0.27236 -0.27088 0.01354 0.05196 0.05944 0.08386 0.09580 0.10733 0.11593 0.13136 0.13447 0.14386 0.15605 0.16858 0.17630 0.17871 0.18085 0.18417 0.19647 0.20923 0.22159 0.23285 0.23972 0.24699 0.25350 0.26027 0.26429 0.26810 0.28336 0.30240 0.31197 0.31580 0.31729 0.32706 0.37196 0.38020 0.46269 0.51978 0.52801 0.53085 0.55640 0.55821 0.58576 0.58830 0.60805 0.62636 0.63422 0.64377 0.94405 0.94854 0.95859 0.97180 0.97818 0.98369 0.99786 1.01587 1.02233 1.03077 1.03790 1.05769 1.07011 1.07305 1.09321 1.11663 1.19403 1.22355 1.23025 1.26257 1.26489 1.28756 1.29574 1.32323 1.32476 1.33089 1.38689 1.39074 1.41626 1.42833 1.46319 1.47147 1.49871 1.50935 1.52499 1.53764 1.56655 1.58949 1.60954 1.62281 1.67598 1.68762 1.69078 1.75822 1.79074 1.79822 1.86307 2.04906 2.06380 2.07085 2.08187 2.09820 2.28043 2.33904 2.43860 2.45613 2.47782 2.51682 2.55183 2.57957 2.58898 2.62485 2.69016 2.75126 2.75897 2.77454 2.80455 2.87024 2.93697 3.06933 3.07796 3.09121 3.10380 3.12754 3.13122 3.14348 3.14415 3.16155 3.17337 3.19950 3.21299 3.22146 3.31807 3.32893 3.33933 3.34661 3.38109 3.67937 3.70718 3.70775 3.72273 3.74359 3.90666 3.91023 3.92210 3.93885 3.94609 3.96795 4.95079 4.95782 4.95942 5.00709 5.02227 5.20108 5.22808 5.33968 5.34589 5.34965 5.39445 5.41637 5.61281 5.63054 5.67932 5.68525 5.71662 5.72676 49.87895 49.88615 49.91012 49.91264 49.92843 50.02263 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 -1.115499 0.419971 0.281202 0.419982 0.408629 0.311378 -0.786785 0.382517 -0.768021 0.308216 0.384220 0.432719 -0.755893 0.305567 -0.762357 0.308672 -0.774519 -1.00000 -3.2338 3.0755 -0.2149 4.4680 -83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833 -23.8880 9.2250 14.6630 -1.9391 0.2478 -0.6833 -54.3771 36.7563 9.3411 15.8095 -3.9047 13.5831 -10.7105 -0.5434 -19.8305 -1.7593 -1301.1670 -581.7570 -114.3683 35.4362 67.6061 -55.4539 -15.8326 0.8176 0.0546 -358.5236 -203.8125 -132.3759 11.4514 -28.0301 2.5916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006082 RMSD=2.524e-09 Dipole=-0.3567879,-1.3629307,-1.0512387 Quadrupole=10.8914684,6.6334182,-17.5248865,-0.2848358,-1.4241755,-2.4577076 PG=C01 [X(H11O6)] 0 0.7732922185 -0.1542158485 -0.6450298956 0 0.4000408658 -1.1124297417 0.6356218011 0 1.6853767561 -0.3427519037 -0.8953918902 0 0.1462912758 0.8435937284 -1.8479885081 0 -0.2067960563 -1.284932669 -1.426539509 0 0.1115967618 2.6511254388 0.3231844558 0 -0.4741597211 0.6288660133 2.9323391858 0 -0.1156512057 1.2428103602 2.2591393325 0 0.1433927074 -1.6702401351 1.4328344386 0 -0.6043341767 -2.2010216777 1.1331975466 0 -0.3377272455 -0.2452628959 2.5135026429 0 0.744863295 1.2238049379 0.2349417057 0 -0.814981732 -1.9335814317 -1.8787036735 0 -0.9871638407 -2.6082890154 -1.2118074893 0 -0.2432820249 1.448347249 -2.5398379396 0 -0.7878300583 0.870925027 -3.0871602667 0 0.6926302505 2.0515682594 0.8060678445 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; 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/ CONF20 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 30 276.8148147381 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) -0.0136520437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.642425 0.000000 0.964430 2.142077 0.000000 1.684002 3.171551 2.164172 0.000000 1.688150 2.156506 2.179482 2.198389 0.000000 3.040595 3.787501 3.595137 2.825308 4.319197 0.000000 3.868711 3.011851 4.501018 4.825205 4.768011 3.352660 0.000000 3.343068 2.906700 3.963430 4.134790 4.470125 2.404769 0.979109 0.000000 2.648136 1.006265 3.092018 4.133179 2.906392 4.461674 2.813499 3.039037 0.000000 3.041276 1.562493 3.579262 4.326730 2.747637 4.971118 3.355908 3.656027 0.964680 0.000000 3.349475 2.196068 3.965226 4.521337 4.077007 3.659023 0.978846 1.525903 1.851994 2.408592 0.000000 1.635267 2.395295 2.148562 2.200329 3.155937 1.563988 3.019259 2.199596 3.189390 3.789015 2.919247 0.000000 2.685276 2.910739 3.122408 2.938995 0.997541 5.169758 5.461541 5.263105 3.457472 3.031080 4.729658 4.107274 0.000000 3.072933 2.752258 3.517847 3.688488 1.551243 5.587926 5.283588 5.257183 3.025264 2.410700 4.459103 4.447240 0.964172 0.000000 2.681777 4.129768 3.103541 0.998073 2.951539 3.125622 5.538012 4.805072 5.065297 5.190322 5.330430 2.954023 3.493047 4.332819 0.000000 3.074413 4.382219 3.520456 1.552056 2.782622 3.950764 6.032525 5.401208 5.268306 5.223212 5.728516 3.675600 3.053909 3.957476 0.964111 0.000000 2.641529 3.182066 3.100529 2.966767 4.114091 0.964492 2.811852 1.849006 3.813969 4.457987 3.041776 1.007028 5.036101 5.348626 3.526314 4.329308 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:-.6073,-.042,.8066;.4809,1.1609,.5489;-.8244,-.0437,1.7463;-1.6775,-1.1128,.0691;-1.6178,1.0848,.0589;.7427,-2.5093,-.349;2.9601,-.0178,-.6902;2.4158,-.7831,-.4132;1.1628,1.876,.3581;.736,2.4614,-.2789;2.4195,.7426,-.3944;.4736,-1.2341,.5157;-2.2043,1.7378,-.4151;-1.6637,2.5318,-.4982;-2.2901,-1.7541,-.3887;-2.9551,-1.1962,-.8082;1.1625,-1.9376,.3046; 1.8541896 1.2213358 0.8115930 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= 5.86D-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 -458.400608183881 -458.400608184 1 4.568382707358e+02 -1.648482227073e+03 4.564357375673e+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. PT255S Tue Jul 18 13:34:49 2023 -19.10756 -19.10672 -19.10361 -19.10283 -19.09888 -19.06149 -1.00144 -0.99254 -0.99132 -0.98698 -0.98083 -0.91504 -0.51762 -0.51680 -0.51339 -0.50847 -0.50078 -0.42413 -0.39991 -0.39779 -0.38474 -0.37764 -0.36522 -0.31057 -0.30979 -0.30838 -0.30538 -0.30262 -0.27236 -0.27088 0.01354 0.05196 0.05944 0.08386 0.09580 0.10733 0.11593 0.13136 0.13447 0.14386 0.15605 0.16858 0.17630 0.17871 0.18085 0.18417 0.19647 0.20923 0.22159 0.23285 0.23972 0.24699 0.25350 0.26027 0.26429 0.26810 0.28336 0.30240 0.31197 0.31580 0.31729 0.32706 0.37196 0.38020 0.46269 0.51978 0.52801 0.53085 0.55640 0.55821 0.58576 0.58830 0.60805 0.62636 0.63422 0.64377 0.94405 0.94854 0.95859 0.97180 0.97818 0.98369 0.99786 1.01587 1.02233 1.03077 1.03790 1.05769 1.07011 1.07305 1.09321 1.11663 1.19403 1.22355 1.23025 1.26257 1.26489 1.28756 1.29574 1.32323 1.32476 1.33089 1.38689 1.39074 1.41626 1.42833 1.46319 1.47147 1.49871 1.50935 1.52499 1.53764 1.56655 1.58949 1.60954 1.62281 1.67598 1.68762 1.69078 1.75822 1.79074 1.79822 1.86307 2.04906 2.06380 2.07085 2.08187 2.09820 2.28043 2.33904 2.43860 2.45613 2.47782 2.51682 2.55183 2.57957 2.58898 2.62485 2.69016 2.75126 2.75897 2.77454 2.80455 2.87024 2.93697 3.06933 3.07796 3.09121 3.10380 3.12754 3.13122 3.14348 3.14415 3.16155 3.17337 3.19950 3.21299 3.22146 3.31807 3.32893 3.33933 3.34661 3.38109 3.67937 3.70718 3.70775 3.72273 3.74359 3.90666 3.91023 3.92210 3.93885 3.94609 3.96795 4.95079 4.95782 4.95942 5.00709 5.02227 5.20108 5.22808 5.33968 5.34589 5.34965 5.39445 5.41637 5.61281 5.63054 5.67932 5.68525 5.71662 5.72676 49.87895 49.88615 49.91012 49.91264 49.92843 50.02263 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 -1.115499 0.419971 0.281202 0.419982 0.408629 0.311378 -0.786785 0.382517 -0.768021 0.308216 0.384220 0.432719 -0.755893 0.305567 -0.762357 0.308672 -0.774519 -1.00000 -3.2338 3.0755 -0.2149 4.4680 -83.3749 -50.2619 -44.8239 -1.9391 0.2478 -0.6833 -23.8880 9.2250 14.6630 -1.9391 0.2478 -0.6833 -54.3771 36.7563 9.3411 15.8095 -3.9047 13.5831 -10.7105 -0.5434 -19.8305 -1.7593 -1301.1670 -581.7570 -114.3683 35.4362 67.6061 -55.4539 -15.8326 0.8176 0.0546 -358.5236 -203.8125 -132.3759 11.4514 -28.0301 2.5916 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF20 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4006082 RMSD=2.524e-09 Dipole=-0.3567879,-1.3629307,-1.0512387 Quadrupole=10.8914684,6.6334182,-17.5248865,-0.2848358,-1.4241755,-2.4577076 PG=C01 [X(H11O6)] 0 0.7732922185 -0.1542158485 -0.6450298956 0 0.4000408658 -1.1124297417 0.6356218011 0 1.6853767561 -0.3427519037 -0.8953918902 0 0.1462912758 0.8435937284 -1.8479885081 0 -0.2067960563 -1.284932669 -1.426539509 0 0.1115967618 2.6511254388 0.3231844558 0 -0.4741597211 0.6288660133 2.9323391858 0 -0.1156512057 1.2428103602 2.2591393325 0 0.1433927074 -1.6702401351 1.4328344386 0 -0.6043341767 -2.2010216777 1.1331975466 0 -0.3377272455 -0.2452628959 2.5135026429 0 0.744863295 1.2238049379 0.2349417057 0 -0.814981732 -1.9335814317 -1.8787036735 0 -0.9871638407 -2.6082890154 -1.2118074893 0 -0.2432820249 1.448347249 -2.5398379396 0 -0.7878300583 0.870925027 -3.0871602667 0 0.6926302505 2.0515682594 0.8060678445 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:.7733,-.1542,-.645;.4,-1.1124,.6356;1.6854,-.3428,-.8954;.1463,.8436,-1.848;-.2068,-1.2849,-1.4265;.1116,2.6511,.3232;-.4742,.6289,2.9323;-.1157,1.2428,2.2591;.1434,-1.6702,1.4328;-.6043,-2.201,1.1332;-.3377,-.2453,2.5135;.7449,1.2238,.2349;-.815,-1.9336,-1.8787;-.9872,-2.6083,-1.2118;-.2433,1.4483,-2.5398;-.7878,.8709,-3.0872;.6926,2.0516,.8061; 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/ CONF20 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 30 276.8148147381 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) -0.0136520437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.642425 0.000000 0.964430 2.142077 0.000000 1.684002 3.171551 2.164172 0.000000 1.688150 2.156506 2.179482 2.198389 0.000000 3.040595 3.787501 3.595137 2.825308 4.319197 0.000000 3.868711 3.011851 4.501018 4.825205 4.768011 3.352660 0.000000 3.343068 2.906700 3.963430 4.134790 4.470125 2.404769 0.979109 0.000000 2.648136 1.006265 3.092018 4.133179 2.906392 4.461674 2.813499 3.039037 0.000000 3.041276 1.562493 3.579262 4.326730 2.747637 4.971118 3.355908 3.656027 0.964680 0.000000 3.349475 2.196068 3.965226 4.521337 4.077007 3.659023 0.978846 1.525903 1.851994 2.408592 0.000000 1.635267 2.395295 2.148562 2.200329 3.155937 1.563988 3.019259 2.199596 3.189390 3.789015 2.919247 0.000000 2.685276 2.910739 3.122408 2.938995 0.997541 5.169758 5.461541 5.263105 3.457472 3.031080 4.729658 4.107274 0.000000 3.072933 2.752258 3.517847 3.688488 1.551243 5.587926 5.283588 5.257183 3.025264 2.410700 4.459103 4.447240 0.964172 0.000000 2.681777 4.129768 3.103541 0.998073 2.951539 3.125622 5.538012 4.805072 5.065297 5.190322 5.330430 2.954023 3.493047 4.332819 0.000000 3.074413 4.382219 3.520456 1.552056 2.782622 3.950764 6.032525 5.401208 5.268306 5.223212 5.728516 3.675600 3.053909 3.957476 0.964111 0.000000 2.641529 3.182066 3.100529 2.966767 4.114091 0.964492 2.811852 1.849006 3.813969 4.457987 3.041776 1.007028 5.036101 5.348626 3.526314 4.329308 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:-.6073,-.042,.8066;.4809,1.1609,.5489;-.8244,-.0437,1.7463;-1.6775,-1.1128,.0691;-1.6178,1.0848,.0589;.7427,-2.5093,-.349;2.9601,-.0178,-.6902;2.4158,-.7831,-.4132;1.1628,1.876,.3581;.736,2.4614,-.2789;2.4195,.7426,-.3944;.4736,-1.2341,.5157;-2.2043,1.7378,-.4151;-1.6637,2.5318,-.4982;-2.2901,-1.7541,-.3887;-2.9551,-1.1962,-.8082;1.1625,-1.9376,.3046; 1.8541896 1.2213358 0.8115930 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= 3.75D-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 -458.404567964497 -458.416364259268 -0.011796294771 -458.416424436363 -0.000060177095 -458.416438626891 -0.000014190528 -458.416447044397 -0.000008417506 -458.416447064547 -0.000000020150 -458.416447126382 -0.000000061835 -458.416447126445 -0.000000000063 -458.416447126586 -0.000000000141 -458.416447127 9 4.567870687132e+02 -1.648639692382e+03 4.566285659565e+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. PT394.900S Tue Jul 18 13:35:39 2023 -19.10736 -19.10656 -19.10355 -19.10281 -19.09899 -19.06139 -1.00036 -0.99142 -0.99015 -0.98579 -0.97971 -0.91417 -0.51642 -0.51559 -0.51210 -0.50731 -0.49961 -0.42387 -0.40007 -0.39808 -0.38511 -0.37785 -0.36529 -0.31089 -0.31013 -0.30883 -0.30582 -0.30302 -0.27210 -0.27050 0.01226 0.05063 0.05774 0.08199 0.09442 0.10592 0.11531 0.13053 0.13361 0.14272 0.15492 0.16720 0.17554 0.17755 0.17942 0.18189 0.19436 0.20601 0.21942 0.23150 0.23765 0.24244 0.24867 0.25641 0.26169 0.26315 0.27757 0.29144 0.30178 0.31147 0.31531 0.31780 0.35958 0.36553 0.43500 0.46840 0.50249 0.50955 0.51448 0.52131 0.53421 0.54088 0.54616 0.57203 0.58245 0.62167 0.62947 0.66576 0.67308 0.67545 0.69751 0.71034 0.71490 0.74348 0.74711 0.76207 0.76829 0.78182 0.78636 0.80371 0.81725 0.83162 0.84809 0.85363 0.86415 0.87308 0.89297 0.90368 0.91831 0.93183 0.94005 0.94938 0.95952 0.97764 0.98858 0.99962 1.01019 1.02742 1.03268 1.03391 1.04826 1.06464 1.07119 1.07369 1.09955 1.10849 1.11925 1.13105 1.14000 1.14317 1.15970 1.18126 1.18657 1.20504 1.21761 1.22883 1.26332 1.28659 1.29013 1.29827 1.31754 1.33408 1.35833 1.39120 1.41095 1.43945 1.46521 1.47943 1.48590 1.53143 1.55335 1.56675 1.58427 1.59107 1.60000 1.60382 1.61772 1.65551 1.67717 1.68860 1.70139 1.79651 1.84803 1.89705 1.96687 1.97718 2.03783 2.14528 2.19498 2.22798 2.35070 2.39557 2.58829 2.68920 2.71763 2.72279 2.73666 2.74602 2.75787 2.77492 2.79728 2.84169 2.85365 3.02552 3.05419 3.11912 3.12668 3.14269 3.16871 3.18602 3.21739 3.22581 3.24647 3.25027 3.27600 3.28988 3.31237 3.32997 3.37259 3.39210 3.39727 3.40853 3.43600 3.45905 3.46660 3.46987 3.49284 3.51074 3.52985 3.57833 3.59247 3.61189 3.64200 3.77696 3.77919 3.87347 3.88954 3.96016 3.99125 3.99476 4.00629 4.02577 4.06075 4.09829 4.12422 4.13995 4.17097 4.20798 4.22437 4.23067 4.25314 4.27900 4.30190 4.35790 4.38171 4.45060 4.63810 4.66678 4.67128 4.71877 4.76180 4.78055 4.83933 4.87639 4.90883 4.97119 5.00956 5.01026 5.01107 5.01843 5.02030 5.03539 5.03756 5.04006 5.07511 5.11375 5.14501 5.15922 5.17769 5.19251 5.23719 5.25442 5.25952 5.27489 5.30616 5.31744 5.32859 5.33226 5.35595 5.36299 5.38440 5.39618 5.43059 5.45242 5.45972 5.46117 5.47108 5.48125 5.53650 5.58146 5.58779 5.59160 5.59742 5.59870 5.60469 5.60590 5.64262 5.67478 5.71772 5.73027 5.73525 5.80397 5.84255 5.90359 6.04584 6.08140 6.86088 6.90997 6.95680 6.98212 6.98722 7.00726 7.01157 7.02708 7.06978 7.07229 7.14950 14.33147 14.33655 14.34310 14.35528 14.35863 14.36148 14.37028 14.37228 14.39673 14.40314 14.40773 14.41455 14.42438 14.46785 14.47291 14.49268 14.54478 14.56816 14.63298 14.64349 14.64704 14.65099 14.67627 14.68021 15.02931 15.05689 15.05829 15.07520 15.08190 15.10400 50.01526 50.02501 50.03237 50.03550 50.05638 50.19984 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 -1.219063 0.559268 0.244327 0.526159 0.525557 0.292010 -0.862915 0.428911 -0.855879 0.292855 0.428415 0.560700 -0.831437 0.299249 -0.833075 0.301072 -0.856155 -1.00000 -3.0248 2.8794 -0.2107 4.1815 -81.4970 -49.5761 -44.5647 -1.7942 0.3366 -0.6959 -22.9511 8.9699 13.9812 -1.7942 0.3366 -0.6959 -51.5481 34.5234 9.2788 15.5451 -3.5793 12.2403 -10.1467 -0.5942 -19.5098 -1.5609 -1273.2240 -575.2631 -113.3667 32.7977 64.8411 -51.5216 -15.3561 0.4133 0.0392 -351.7692 -200.8874 -131.3208 10.7214 -26.0858 2.5305 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-168 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF20water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4164471 RMSD=4.665e-09 Dipole=-0.3376393,-1.2752224,-0.9829704 Quadrupole=10.4066884,6.4173758,-16.8240642,-0.2151686,-1.3088005,-2.4350763 PG=C01 [X(H11O6)] 0 0.7732922185 -0.1542158485 -0.6450298956 0 0.4000408658 -1.1124297417 0.6356218011 0 1.6853767561 -0.3427519037 -0.8953918902 0 0.1462912758 0.8435937284 -1.8479885081 0 -0.2067960563 -1.284932669 -1.426539509 0 0.1115967618 2.6511254388 0.3231844558 0 -0.4741597211 0.6288660133 2.9323391858 0 -0.1156512057 1.2428103602 2.2591393325 0 0.1433927074 -1.6702401351 1.4328344386 0 -0.6043341767 -2.2010216777 1.1331975466 0 -0.3377272455 -0.2452628959 2.5135026429 0 0.744863295 1.2238049379 0.2349417057 0 -0.814981732 -1.9335814317 -1.8787036735 0 -0.9871638407 -2.6082890154 -1.2118074893 0 -0.2432820249 1.448347249 -2.5398379396 0 -0.7878300583 0.870925027 -3.0871602667 0 0.6926302505 2.0515682594 0.8060678445