Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization acidity/ CONF12 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:.0636,.9496,-.6146;1.2899,1.4798,.1871;.2691,1.1021,-1.5414;-1.4684,1.1933,-.4683;.1638,-.5024,-.4368;1.8652,-1.3055,.6788;-2.6138,-1.5587,-.5154;-1.657,-1.6897,-.3989;2.1062,1.7556,.7202;1.7663,1.9544,1.5973;-2.6964,-.5889,-.5082;2.6105,-.0198,.9951;.2263,-1.5267,-.2556;.5251,-1.9078,-1.0869;-2.4746,1.271,-.3779;-2.6248,1.3505,.5689;2.689,-.9865,1.0852; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187286/Gau-24530.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187286/" 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/ CONF12 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 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5581 0.9616 1.5581 1.4662 1.0132 1.0133 1.0421 1.8995 0.9724 0.9727 0.9734 1.8958 0.9615 1.866 1.8777 0.974 0.9621 0.9619 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 4 8 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 12 12 6 8 14 8 14 14 11 16 16 12 105.8848 132.2467 102.7566 106.0146 105.0328 102.1629 102.5186 104.5626 92.0792 99.0862 91.3096 90.6712 104.9366 154.7366 101.7255 102.0716 92.0091 104.4305 97.5676 102.6334 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 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 1 13 7 7 9 1 1 1 13 7 7 9 2 4 5 6 8 11 12 2 4 5 6 8 11 12 9 15 13 17 13 15 17 9 15 13 17 13 15 17 6 7 7 2 4 5 5 6 7 7 2 4 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.9041 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 175.393 179.776 167.368 167.2558 168.2677 168.7608 179.836 180.0752 183.2087 182.6253 182.201 183.3079 182.7878 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 D29 D30 D31 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 8 8 2 10 5 8 14 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 7 9 9 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 15 15 17 17 17 17 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 6 14 4 16 6 6 12 12 12 156.3946 -104.3078 24.4648 123.7624 -94.1462 5.1514 -4.5774 150.1874 -107.0298 106.2171 -99.018 3.7647 -142.9951 11.7697 114.5524 -130.8738 -33.2533 97.1405 -165.2389 -12.0167 85.6039 -10.5412 74.6376 -115.0265 12.1715 -92.1435 -6.5456 97.9274 4.678 -80.3713 109.3153 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 278.2652897693 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 31 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00097 0.00180 0.00391 0.00422 0.00494 0.00608 0.00657 0.01024 0.01374 0.01607 0.01882 0.01991 0.02125 0.02369 0.02856 0.03481 0.04251 0.04492 0.04736 0.05058 0.05620 0.06331 0.06619 0.06757 0.07341 0.07790 0.08211 0.08974 0.09193 0.09553 0.10153 0.10569 0.14188 0.34874 0.42669 0.44369 0.48632 0.51355 0.51886 0.52110 0.55075 0.55162 0.55212 0.56463 -7.56341081e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A32 A33 A34 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 D29 D30 D31 3.01263 1.82141 3.01161 2.96232 1.91783 1.91797 1.93360 3.50780 1.84875 1.84880 1.85108 3.50779 1.82230 3.48919 3.49023 1.85120 1.82280 1.82227 1.92456 2.17374 1.73834 1.92475 1.93236 1.74048 1.79236 1.84004 1.65279 1.94954 1.65162 1.65089 1.85009 2.17147 2.00536 2.00165 1.65239 1.84026 1.95615 1.79215 3.06363 3.06297 3.07866 2.92386 2.92513 2.94060 2.94104 3.13691 3.14790 3.25789 3.11051 3.11106 3.11972 3.12051 2.19525 -2.10919 -0.18526 1.79349 -2.06636 -0.08762 0.02013 2.19543 -2.03618 2.05330 -2.05459 -0.00301 -2.19558 -0.02028 2.03130 -1.79224 0.19331 2.11019 -2.18744 0.08758 2.07313 -0.05531 1.61741 -1.94362 -0.05510 -1.92722 0.05561 1.92669 0.05511 -1.61691 1.94431 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 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 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00009 0.00000 -0.00015 0.00021 0.00002 0.00002 -0.00004 0.00012 -0.00001 -0.00000 0.00001 0.00008 -0.00000 -0.00028 -0.00011 0.00002 -0.00000 -0.00000 0.00007 -0.00011 -0.00008 0.00018 -0.00009 -0.00002 -0.00000 0.00003 0.00006 0.00013 0.00001 0.00002 0.00002 -0.00011 0.00001 0.00007 0.00005 0.00004 0.00010 -0.00001 -0.00000 0.00003 -0.00004 -0.00010 -0.00004 0.00001 0.00009 -0.00000 0.00006 -0.00001 -0.00009 -0.00012 -0.00002 -0.00006 -0.00029 -0.00013 -0.00054 -0.00038 -0.00040 -0.00024 0.00019 0.00008 0.00016 0.00019 0.00008 0.00017 0.00034 0.00023 0.00031 -0.00001 0.00014 -0.00021 -0.00007 -0.00016 -0.00001 -0.00015 -0.00014 -0.00021 0.00002 -0.00006 0.00027 0.00036 -0.00015 -0.00015 -0.00013 -0.00002 -0.00000 0.00010 0.00048 -0.00003 -0.00002 -0.00012 0.00001 0.00001 -0.00002 -0.00003 0.00014 -0.00000 0.00060 0.00034 -0.00004 -0.00000 0.00000 0.00000 -0.00029 0.00041 0.00012 -0.00011 -0.00010 0.00002 0.00000 0.00042 0.00006 0.00000 -0.00005 -0.00001 0.00004 -0.00017 0.00016 0.00016 -0.00006 -0.00058 0.00006 -0.00052 -0.00013 0.00019 0.00034 -0.00004 -0.00005 -0.00039 0.00007 -0.00020 0.00022 0.00033 0.00024 -0.00004 0.00015 0.00044 0.00056 0.00041 0.00052 0.00047 0.00059 -0.00037 -0.00034 -0.00012 -0.00023 -0.00020 0.00001 -0.00014 -0.00011 0.00011 -0.00024 -0.00085 -0.00009 -0.00070 0.00003 -0.00058 -0.00022 -0.00026 -0.00019 0.00034 0.00042 -0.00075 -0.00061 0.00036 0.00034 0.00036 -0.00011 -0.00000 -0.00006 0.00069 -0.00002 0.00000 -0.00016 0.00013 -0.00000 -0.00002 -0.00002 0.00021 -0.00000 0.00032 0.00023 -0.00002 -0.00000 0.00000 0.00007 -0.00041 0.00032 0.00029 -0.00019 -0.00012 0.00002 0.00003 0.00048 0.00019 0.00001 -0.00003 0.00001 -0.00007 -0.00016 0.00023 0.00021 -0.00003 -0.00047 0.00005 -0.00052 -0.00010 0.00015 0.00024 -0.00007 -0.00004 -0.00030 0.00007 -0.00014 0.00021 0.00025 0.00011 -0.00006 0.00009 0.00016 0.00044 -0.00014 0.00014 0.00006 0.00034 -0.00018 -0.00026 0.00004 -0.00004 -0.00012 0.00018 0.00020 0.00012 0.00042 -0.00025 -0.00072 -0.00030 -0.00077 -0.00013 -0.00059 -0.00037 -0.00040 -0.00039 0.00036 0.00036 -0.00049 -0.00025 0.00021 0.00019 0.00023 3.01252 1.82141 3.01156 2.96300 1.91782 1.91797 1.93344 3.50793 1.84874 1.84877 1.85106 3.50800 1.82230 3.48951 3.49046 1.85118 1.82280 1.82227 1.92463 2.17333 1.73866 1.92504 1.93217 1.74035 1.79237 1.84008 1.65327 1.94973 1.65163 1.65085 1.85010 2.17140 2.00520 2.00189 1.65260 1.84024 1.95567 1.79220 3.06311 3.06287 3.07882 2.92410 2.92505 2.94056 2.94074 3.13697 3.14776 3.25809 3.11075 3.11117 3.11966 3.12059 2.19541 -2.10875 -0.18540 1.79363 -2.06630 -0.08727 0.01995 2.19517 -2.03614 2.05326 -2.05471 -0.00283 -2.19538 -0.02016 2.03172 -1.79250 0.19259 2.10988 -2.18821 0.08745 2.07254 -0.05568 1.61701 -1.94401 -0.05474 -1.92685 0.05513 1.92644 0.05532 -1.61672 1.94454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.001020 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.680761e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5942 0.9638 1.5937 1.5676 1.0149 1.0149 1.0232 1.8562 0.9783 0.9783 0.9796 1.8562 0.9643 1.8464 1.847 0.9796 0.9646 0.9643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A20 2 2 2 3 3 4 8 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 12 12 6 8 14 8 14 14 11 16 16 12 110.2693 124.546 99.5995 110.28 110.7162 99.722 102.6945 105.4266 94.6979 111.7004 94.631 94.5888 106.0024 124.4158 114.8984 114.6863 94.6748 105.4392 112.0789 102.6824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 1 13 7 7 9 1 1 1 13 7 7 2 4 5 6 8 11 12 2 4 5 6 8 11 9 15 13 17 13 15 17 9 15 13 17 13 15 6 7 7 2 4 5 5 6 7 7 2 4 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4951 176.3945 167.5246 167.5975 168.4837 168.5093 179.7315 180.3611 186.6632 178.2189 178.2504 178.7468 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 D29 D30 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 8 8 2 10 5 8 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 7 9 9 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 15 15 17 17 17 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 6 14 4 16 6 6 12 12 125.7788 -120.8475 -10.6146 102.7592 -118.3939 -5.0201 1.1533 125.7888 -116.6643 117.6453 -117.7192 -0.1723 -125.7977 -1.1622 116.3846 -102.688 11.0759 120.9048 -125.3313 5.0178 118.7817 -3.1688 92.6705 -111.361 -3.157 -110.4213 3.1865 110.391 3.1574 -92.6424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137008980 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:.0636,.9496,-.6146;1.2899,1.4798,.1871;.2691,1.1021,-1.5414;-1.4684,1.1933,-.4683;.1638,-.5024,-.4368;1.8652,-1.3055,.6788;-2.6138,-1.5587,-.5154;-1.657,-1.6897,-.3989;2.1062,1.7556,.7202;1.7663,1.9544,1.5973;-2.6964,-.5889,-.5082;2.6105,-.0198,.9951;.2263,-1.5267,-.2556;.5251,-1.9078,-1.0869;-2.4746,1.271,-.3778;-2.6248,1.3505,.5689;2.689,-.9865,1.0852; 0.000000 1.558142 0.000000 0.961586 2.042702 0.000000 1.558088 2.849540 2.044250 0.000000 1.466216 2.363580 1.950848 2.353736 0.000000 3.162899 2.886233 3.643278 4.321152 2.187343 0.000000 3.670090 4.996503 4.055135 2.981216 2.972672 4.642387 0.000000 3.157951 4.367332 3.579064 2.889979 2.174020 3.703410 0.972703 0.000000 2.569750 1.013179 2.986112 3.808713 3.195323 3.070796 5.898271 5.223431 0.000000 2.966714 1.562305 3.580457 3.912681 3.569531 3.388269 5.999236 5.383652 0.961457 0.000000 3.161566 4.544621 3.566715 2.164654 2.862334 4.767666 0.973356 1.517899 5.483645 5.551317 0.000000 3.165101 2.155381 3.629754 4.500072 2.875758 1.519363 5.651855 4.789978 1.865998 2.230021 5.545016 0.000000 2.507453 3.219667 2.926784 3.211786 1.042118 1.899468 2.852154 1.895803 3.906340 4.233556 3.079858 3.085361 0.000000 2.932680 3.699149 3.054793 3.738084 1.590089 2.297011 3.209541 2.298364 4.380139 4.864367 3.528793 3.499736 0.962054 0.000000 2.569390 3.812423 2.985079 1.013287 3.179548 5.156467 2.836524 3.071648 4.735444 4.727957 1.877651 5.423116 3.890696 4.427883 0.000000 2.964542 3.935401 3.590264 1.561318 3.495769 5.217878 3.104716 3.334073 4.750707 4.550153 2.219563 5.428434 4.133618 4.824910 0.961867 0.000000 3.678345 2.974273 4.137287 4.944504 2.987895 0.972360 5.568538 4.645936 2.826958 3.124498 5.630185 0.974012 2.855549 3.201406 5.822334 5.827851 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:-.0058,.9322,.635;-1.452,1.3137,.1983;.0245,1.062,1.5873;1.3955,1.3526,.0991;.0157,-.522,.4485;-1.8175,-1.5209,-.2042;2.8167,-1.2469,-.234;1.8843,-1.4889,-.0992;-2.4058,1.491,-.094;-2.334,1.726,-1.0236;2.7841,-.274,-.235;-2.7604,-.3317,-.2774;.0239,-1.5471,.261;.0001,-1.9584,1.1304;2.3268,1.547,-.2498;2.212,1.6411,-1.2001;-2.7499,-1.3012,-.3712; 2.3417434 1.0476339 0.7642302 -19.10153 -19.10150 -19.10048 -19.10013 -19.09996 -19.06081 -1.00230 -0.99619 -0.98708 -0.98295 -0.98029 -0.91902 -0.51569 -0.51128 -0.51052 -0.50694 -0.50429 -0.42208 -0.39922 -0.39554 -0.39186 -0.38702 -0.36300 -0.30914 -0.30870 -0.30570 -0.30475 -0.30160 -0.27047 -0.26841 0.01789 0.05643 0.06325 0.08524 0.09873 0.10732 0.12379 0.12696 0.13144 0.14135 0.15588 0.16333 0.16929 0.17582 0.18132 0.19679 0.20052 0.21133 0.22206 0.22711 0.24507 0.24998 0.25098 0.27233 0.27640 0.27777 0.29208 0.29626 0.33503 0.35047 0.36308 0.38505 0.42425 0.45266 0.48181 0.49852 0.51855 0.52751 0.55320 0.55747 0.60168 0.62238 0.63406 0.63794 0.64628 0.67361 0.90882 0.95752 0.96506 0.97392 0.98848 1.00033 1.00379 1.01399 1.02297 1.03419 1.05336 1.05914 1.08527 1.10915 1.12065 1.12494 1.16520 1.17555 1.24092 1.25289 1.27559 1.29878 1.31855 1.33005 1.34140 1.34563 1.35723 1.36478 1.39094 1.40896 1.44048 1.46526 1.51191 1.54103 1.55805 1.57559 1.59558 1.63867 1.64114 1.64575 1.68008 1.72564 1.73128 1.77244 1.77469 1.83934 1.93728 2.04038 2.04980 2.05613 2.06571 2.24602 2.27081 2.33156 2.34882 2.45935 2.47239 2.56142 2.56326 2.59925 2.61077 2.65598 2.74359 2.75127 2.76565 2.77461 2.78256 2.88002 3.07713 3.10097 3.11142 3.12106 3.13176 3.13715 3.15199 3.15430 3.16096 3.16856 3.17523 3.17703 3.24479 3.31787 3.33190 3.34097 3.35779 3.37906 3.39320 3.66324 3.67907 3.74688 3.76859 3.80239 3.89561 3.92360 3.94723 3.95245 3.95569 3.99615 4.95213 4.95679 5.03610 5.04302 5.12021 5.13726 5.18317 5.33327 5.35202 5.40737 5.43380 5.43874 5.57884 5.70044 5.73228 5.74861 5.77868 5.78696 49.89501 49.90045 49.91867 49.93199 49.94762 50.01331 1-A. -0.1344 2.1330 0.5176 2.1990 -92.8801 -58.4595 -35.3224 -0.8214 -0.1741 -10.7237 -30.6594 3.7612 26.8982 -0.8214 -0.1741 -10.7237 -3.4335 -5.3839 4.8664 -2.1757 33.2736 -5.6307 1.9117 10.3623 1.3493 3.7119 -1653.6462 -560.6159 -66.7973 -0.0512 -0.1458 -10.9231 -42.8533 -3.9588 -18.1859 -435.0169 -202.4558 -79.1050 -54.8208 2.6780 0.3989 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; 0.000000 1.594217 0.000000 0.963849 2.129596 0.000000 1.593677 2.821843 2.129235 0.000000 1.567590 2.415028 2.110756 2.416794 0.000000 3.251186 2.915163 3.883201 4.216418 2.190739 0.000000 3.766880 4.797426 4.405117 3.002830 3.005216 4.155045 0.000000 3.248943 4.213329 3.881537 2.914950 2.190095 3.284238 0.978341 0.000000 2.607199 1.014873 3.087121 3.757027 3.220639 3.060368 5.560840 4.957922 0.000000 3.029222 1.574973 3.615612 3.825727 3.772812 3.623287 5.690477 5.221124 0.964321 0.000000 3.244928 4.361341 3.874585 2.178737 2.904609 4.355029 0.979550 1.529007 5.183733 5.239236 0.000000 3.246283 2.178556 3.875259 4.362968 2.903723 1.528906 5.107138 4.353557 1.846401 2.378196 5.061193 0.000000 2.585821 3.228608 3.100026 3.230341 1.023219 1.856250 2.819294 1.856241 3.877386 4.431936 3.057446 3.056348 0.000000 3.058781 3.811693 3.307889 3.811652 1.587947 2.425641 3.367060 2.423150 4.472231 5.140923 3.662888 3.664631 0.964584 0.000000 2.606694 3.757018 3.086930 1.014944 3.222509 4.960987 2.813433 3.060691 4.637103 4.572200 1.846951 5.185353 3.879310 4.471801 0.000000 3.029264 3.826712 3.614425 1.575149 3.777206 5.228421 3.323333 3.628386 4.573481 4.308940 2.383281 5.244323 4.437482 5.143893 0.964305 0.000000 3.768821 3.002912 4.406487 4.799862 3.005331 0.978314 4.964752 4.154600 2.813015 3.317715 5.107977 0.979613 2.819090 3.369846 5.563241 5.697000 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:.0017,1.0972,.8477;-1.4094,1.3547,.1519;.0018,1.4521,1.7439;1.4125,1.3533,.1521;-.0009,-.4702,.8719;-1.6441,-1.5396,-.1055;2.4806,-1.3581,-.572;1.6401,-1.5412,-.1061;-2.317,1.4399,-.2942;-2.152,1.8999,-1.1255;2.53,-.38,-.5504;-2.5312,-.3761,-.5495;-.0018,-1.487,.7581;0,-1.8545,1.6499;2.3201,1.437,-.2943;2.157,1.9034,-1.1224;-2.4841,-1.3544,-.5716; 2.0610575 1.1371907 0.8389328 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= 4.40D-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 -5.28748719e-02 8.39176483e-01 2.03632675e-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 0.000128866 0.003252968 -0.001181203 -0.001650361 -0.000941367 -0.000966683 0.000523785 0.001143250 -0.003036000 0.001803140 -0.000818525 -0.000511037 0.000351649 -0.001593345 0.000717044 -0.004365603 -0.001806131 -0.002376053 -0.003786058 -0.004006915 -0.000448303 0.005013087 -0.000889844 0.000500534 0.004241007 0.000274341 0.000505739 -0.000447437 0.001827180 0.003039398 -0.000807402 0.004751616 -0.000002215 -0.000033328 0.004568335 -0.000205445 -0.000722711 -0.001968863 0.002232348 0.000902370 -0.001847477 -0.002204134 -0.003769416 -0.000095333 -0.001080452 -0.001460484 0.001243333 0.002680662 0.004078896 -0.003093222 0.002335797 0.005013087 0.002305328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.401133524926 -458.401133997560 -0.000000472634 -458.401133992478 0.000000005082 -458.401134006255 -0.000000013777 -458.401134006513 -0.000000000258 -458.401134006587 -0.000000000074 -458.401134007 6 4.568497391260e+02 -1.651926473667e+03 4.583545633762e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5880.800S Tue Jul 18 13:20:22 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 -1.119016 0.459479 0.283009 0.460121 0.493461 0.380571 -0.783457 0.379429 -0.794178 0.297733 0.383603 0.386899 -0.846785 0.302293 -0.793780 0.297202 -0.786584 -1.00000 -19.10848 -19.10400 -19.10395 -19.09886 -19.09884 -19.05737 -1.00217 -0.99383 -0.98964 -0.98100 -0.97939 -0.91147 -0.52002 -0.51615 -0.51139 -0.50690 -0.50172 -0.42049 -0.40159 -0.39814 -0.38385 -0.38289 -0.36072 -0.31180 -0.30860 -0.30679 -0.30304 -0.30185 -0.26824 -0.26738 0.01814 0.05937 0.06196 0.08232 0.10174 0.10998 0.11272 0.12679 0.12743 0.15028 0.15673 0.16547 0.16983 0.16995 0.17733 0.19404 0.21079 0.21764 0.21906 0.23573 0.24448 0.24798 0.25016 0.26434 0.27026 0.27362 0.28310 0.30877 0.31467 0.32932 0.33256 0.35755 0.38714 0.44809 0.48128 0.50709 0.51718 0.52269 0.55612 0.57188 0.58895 0.61771 0.61901 0.63645 0.64040 0.64439 0.92625 0.96296 0.97132 0.97401 0.98213 0.99204 1.00769 1.01260 1.03075 1.03538 1.05767 1.06856 1.09045 1.09192 1.10985 1.13526 1.15771 1.17697 1.23405 1.24461 1.26873 1.30074 1.30347 1.32304 1.32729 1.34539 1.34705 1.37365 1.38018 1.40987 1.44526 1.46725 1.50998 1.51100 1.54705 1.55777 1.59536 1.61587 1.61765 1.63886 1.67250 1.72292 1.72413 1.74717 1.78120 1.82784 1.99260 2.03269 2.04484 2.05807 2.06885 2.21492 2.25817 2.32181 2.32532 2.42497 2.44711 2.55129 2.56080 2.58182 2.59438 2.61377 2.71093 2.75111 2.75598 2.76327 2.76551 2.85301 3.01606 3.07664 3.09313 3.10395 3.12349 3.12652 3.13850 3.14027 3.15552 3.16214 3.16777 3.17178 3.25295 3.25449 3.31854 3.32529 3.33115 3.36527 3.38564 3.68181 3.69489 3.72583 3.73208 3.74550 3.89884 3.91697 3.91793 3.93702 3.93737 3.96705 4.94798 4.96061 5.01781 5.02053 5.09917 5.11817 5.14747 5.34063 5.34507 5.38912 5.40779 5.42973 5.58186 5.66850 5.69347 5.71973 5.73035 5.73604 49.88977 49.89375 49.90590 49.91971 49.93378 50.00043 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 -1.134035 0.444574 0.285769 0.444579 0.465947 0.380694 -0.791276 0.380868 -0.787812 0.303540 0.388800 0.389064 -0.808116 0.313250 -0.788173 0.303725 -0.791397 -1.00000 2.69910564e-03 1.51536270e+00 7.78628774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0069 3.8517 1.9791 4.3304 -87.1482 -53.3361 -35.8670 0.0393 0.0029 -13.4263 -28.3644 5.4477 22.9167 0.0393 0.0029 -13.4263 0.1300 14.7200 13.4130 0.1004 30.5866 6.3915 -0.0144 12.2370 4.3406 -0.0310 -1392.8799 -535.9340 -117.4521 0.0079 -0.1885 0.6274 -58.1921 0.0631 -30.6914 -377.4487 -192.8447 -81.7634 -65.4580 -0.0294 -0.0167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.401134 8.883E-9 1.005E-5 -17.756857,4.1255317,13.6313254,-5.1700765,-10.3175177,9.1159292 C01 [X(H11O6)] 0.0583319 1.4935676 -0.8175864 0.000016129 -0.000009160 -0.000000450 -0.000010090 0.000027129 0.000002079 0.000001852 -0.000000951 0.000003588 -0.000006747 0.000016027 0.000017148 -0.000008943 -0.000020635 -0.000008963 -0.000002329 0.000002929 0.000001675 0.000006109 -0.000004604 -0.000006898 -0.000006309 0.000006470 0.000006862 -0.000002827 -0.000005807 0.000006634 -0.000007752 0.000007064 -0.000006003 -0.000002177 -0.000002860 0.000007038 0.000012375 -0.000025310 0.000002564 -0.000006635 0.000001719 -0.000000022 0.000011467 0.000012266 -0.000004193 -0.000006926 -0.000004656 -0.000024519 0.000010396 -0.000005958 0.000011765 0.000002407 0.000006338 -0.000008304 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; Gaussian 16 GINC-CIBELES2-189 LAMSABHI Optimization acidity/ CONF12 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; Optimization acidity/ CONF12 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/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5942 0.9638 1.5937 1.5676 1.0149 1.0149 1.0232 1.8562 0.9783 0.9783 0.9796 1.8562 0.9643 1.8464 1.847 0.9796 0.9646 0.9643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A20 2 2 2 3 3 4 8 2 2 10 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 7 9 9 9 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 11 10 12 12 6 8 14 8 14 14 11 16 16 12 110.2693 124.546 99.5995 110.28 110.7162 99.722 102.6945 105.4266 94.6979 111.7004 94.631 94.5888 106.0024 124.4158 114.8984 114.6863 94.6748 105.4392 112.0789 102.6824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 1 1 13 7 7 9 1 1 1 13 7 7 9 2 4 5 6 8 11 12 2 4 5 6 8 11 12 9 15 13 17 13 15 17 9 15 13 17 13 15 17 6 7 7 2 4 5 5 6 7 7 2 4 5 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4951 176.3945 167.5246 167.5975 168.4837 168.5093 179.7315 180.3611 186.6632 178.2189 178.2504 178.7468 178.7918 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 D29 D30 D31 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 11 11 11 8 8 2 10 5 8 14 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 7 9 9 13 13 13 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 15 15 17 17 17 17 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 6 14 4 16 6 6 12 12 12 125.7788 -120.8475 -10.6146 102.7592 -118.3939 -5.0201 1.1533 125.7888 -116.6643 117.6453 -117.7192 -0.1723 -125.7977 -1.1622 116.3846 -102.688 11.0759 120.9048 -125.3313 5.0178 118.7817 -3.1688 92.6705 -111.361 -3.157 -110.4213 3.1865 110.391 3.1574 -92.6424 111.4009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00033 0.00130 0.00153 0.00201 0.00232 0.00343 0.00454 0.00568 0.00685 0.00711 0.00747 0.00780 0.00814 0.00816 0.00970 0.01316 0.01346 0.01372 0.01684 0.01734 0.01755 0.01877 0.02243 0.02344 0.02488 0.02576 0.02921 0.02955 0.05319 0.07212 0.07384 0.08805 0.09060 0.30132 0.35958 0.36402 0.45303 0.45356 0.46452 0.46540 0.52605 0.52760 0.52843 0.52848 Angle between quadratic step and forces= 67.14 degrees. 1 2 3 0.00184519 0.00000335 0.00000000 0.00000340 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 A32 A33 A34 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 D29 D30 D31 3.01263 1.82141 3.01161 2.96232 1.91783 1.91797 1.93360 3.50780 1.84875 1.84880 1.85108 3.50779 1.82230 3.48919 3.49023 1.85120 1.82280 1.82227 1.92456 2.17374 1.73834 1.92475 1.93236 1.74048 1.79236 1.84004 1.65279 1.94954 1.65162 1.65089 1.85009 2.17147 2.00536 2.00165 1.65239 1.84026 1.95615 1.79215 3.06363 3.06297 3.07866 2.92386 2.92513 2.94060 2.94104 3.13691 3.14790 3.25789 3.11051 3.11106 3.11972 3.12051 2.19525 -2.10919 -0.18526 1.79349 -2.06636 -0.08762 0.02013 2.19543 -2.03618 2.05330 -2.05459 -0.00301 -2.19558 -0.02028 2.03130 -1.79224 0.19331 2.11019 -2.18744 0.08758 2.07313 -0.05531 1.61741 -1.94362 -0.05510 -1.92722 0.05561 1.92669 0.05511 -1.61691 1.94431 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 -0.00001 0.00034 0.00015 0.00006 -0.00005 -0.00007 0.00026 0.00001 -0.00005 0.00001 0.00046 -0.00001 0.00143 0.00040 -0.00011 0.00001 0.00003 0.00034 -0.00198 0.00144 0.00033 0.00016 0.00003 0.00001 -0.00004 -0.00017 0.00269 -0.00086 -0.00041 -0.00020 0.00151 -0.00212 0.00139 -0.00012 -0.00025 -0.00370 0.00014 -0.00063 -0.00001 0.00056 0.00100 -0.00002 0.00015 -0.00046 0.00017 -0.00014 0.00018 0.00073 0.00024 0.00053 -0.00022 -0.00182 0.00085 -0.00063 0.00205 -0.00087 0.00180 -0.00143 -0.00001 0.00142 -0.00029 0.00113 0.00256 0.00023 0.00166 0.00308 -0.00305 -0.00710 -0.00161 -0.00565 -0.00192 -0.00596 -0.00136 -0.00256 -0.00115 0.00186 0.00279 -0.00227 -0.00204 0.00160 0.00233 0.00065 -0.00049 -0.00001 0.00034 0.00015 0.00006 -0.00005 -0.00007 0.00026 0.00001 -0.00005 0.00001 0.00046 -0.00001 0.00143 0.00040 -0.00011 0.00001 0.00003 0.00034 -0.00198 0.00144 0.00033 0.00016 0.00003 0.00001 -0.00004 -0.00017 0.00269 -0.00086 -0.00041 -0.00020 0.00151 -0.00212 0.00139 -0.00012 -0.00025 -0.00370 0.00014 -0.00063 -0.00001 0.00056 0.00100 -0.00002 0.00015 -0.00046 0.00017 -0.00014 0.00018 0.00073 0.00024 0.00053 -0.00022 -0.00182 0.00085 -0.00063 0.00205 -0.00087 0.00180 -0.00143 -0.00000 0.00142 -0.00029 0.00113 0.00256 0.00023 0.00166 0.00308 -0.00305 -0.00709 -0.00161 -0.00565 -0.00192 -0.00596 -0.00136 -0.00256 -0.00115 0.00186 0.00279 -0.00227 -0.00204 0.00160 0.00233 0.00065 3.01214 1.82140 3.01196 2.96246 1.91789 1.91791 1.93353 3.50807 1.84875 1.84875 1.85109 3.50825 1.82230 3.49062 3.49063 1.85109 1.82281 1.82230 1.92490 2.17176 1.73978 1.92508 1.93252 1.74050 1.79236 1.84001 1.65262 1.95223 1.65076 1.65048 1.84989 2.17298 2.00324 2.00305 1.65226 1.84001 1.95245 1.79229 3.06300 3.06296 3.07923 2.92486 2.92511 2.94075 2.94058 3.13708 3.14775 3.25807 3.11124 3.11130 3.12025 3.12028 2.19343 -2.10833 -0.18589 1.79553 -2.06724 -0.08582 0.01870 2.19542 -2.03475 2.05301 -2.05345 -0.00045 -2.19535 -0.01863 2.03438 -1.79530 0.18622 2.10858 -2.19310 0.08566 2.06717 -0.05667 1.61484 -1.94477 -0.05324 -1.92443 0.05335 1.92465 0.05671 -1.61459 1.94496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000006 0.007266 0.001845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.560400e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 278.3276659014 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) -0.0133804330 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.594217 0.000000 0.963849 2.129596 0.000000 1.593677 2.821843 2.129235 0.000000 1.567590 2.415028 2.110756 2.416794 0.000000 3.251186 2.915163 3.883201 4.216418 2.190739 0.000000 3.766880 4.797426 4.405117 3.002830 3.005216 4.155045 0.000000 3.248943 4.213329 3.881537 2.914950 2.190095 3.284238 0.978341 0.000000 2.607199 1.014873 3.087121 3.757027 3.220639 3.060368 5.560840 4.957922 0.000000 3.029222 1.574973 3.615612 3.825727 3.772812 3.623287 5.690477 5.221124 0.964321 0.000000 3.244928 4.361341 3.874585 2.178737 2.904609 4.355029 0.979550 1.529007 5.183733 5.239236 0.000000 3.246283 2.178556 3.875259 4.362968 2.903723 1.528906 5.107138 4.353557 1.846401 2.378196 5.061193 0.000000 2.585821 3.228608 3.100026 3.230341 1.023219 1.856250 2.819294 1.856241 3.877386 4.431936 3.057446 3.056348 0.000000 3.058781 3.811693 3.307889 3.811652 1.587947 2.425641 3.367060 2.423150 4.472231 5.140923 3.662888 3.664631 0.964584 0.000000 2.606694 3.757018 3.086930 1.014944 3.222509 4.960987 2.813433 3.060691 4.637103 4.572200 1.846951 5.185353 3.879310 4.471801 0.000000 3.029264 3.826712 3.614425 1.575149 3.777206 5.228421 3.323333 3.628386 4.573481 4.308940 2.383281 5.244323 4.437482 5.143893 0.964305 0.000000 3.768821 3.002912 4.406487 4.799862 3.005331 0.978314 4.964752 4.154600 2.813015 3.317715 5.107977 0.979613 2.819090 3.369846 5.563241 5.697000 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:.0017,1.0972,.8477;-1.4094,1.3547,.1519;.0018,1.4521,1.7439;1.4125,1.3533,.1521;-.0009,-.4702,.8719;-1.6441,-1.5396,-.1055;2.4806,-1.3581,-.572;1.6401,-1.5412,-.1061;-2.317,1.4399,-.2942;-2.152,1.8999,-1.1255;2.53,-.38,-.5504;-2.5312,-.3761,-.5495;-.0018,-1.487,.7581;0,-1.8545,1.6499;2.3201,1.437,-.2943;2.157,1.9034,-1.1224;-2.4841,-1.3544,-.5716; 2.0610575 1.1371907 0.8389328 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= 4.40D-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 -458.401134006594 -458.401134007 1 4.568497485415e+02 -1.651926488813e+03 4.583545691071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5179 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343750. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.99D+01 1.76D+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= 1.18D+00 2.04D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.66D-02 2.48D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.96D-05 1.38D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.57D-07 7.94D-05. 35 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 2.01D-10 1.77D-06. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 1.74D-13 7.45D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.79D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 295 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.947 0.015 73.021 0.000 -2.092 67.150 65.530 0.011 66.298 -0.000 -2.609 62.626 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1156.300S Tue Jul 18 13:22:49 2023 -19.10848 -19.10400 -19.10395 -19.09886 -19.09884 -19.05737 -1.00217 -0.99383 -0.98964 -0.98100 -0.97939 -0.91147 -0.52002 -0.51615 -0.51139 -0.50690 -0.50172 -0.42049 -0.40159 -0.39814 -0.38385 -0.38289 -0.36072 -0.31180 -0.30860 -0.30679 -0.30304 -0.30185 -0.26824 -0.26738 0.01814 0.05937 0.06196 0.08232 0.10174 0.10998 0.11272 0.12679 0.12743 0.15028 0.15673 0.16547 0.16983 0.16995 0.17733 0.19404 0.21079 0.21764 0.21906 0.23573 0.24448 0.24798 0.25016 0.26434 0.27026 0.27362 0.28310 0.30877 0.31467 0.32932 0.33256 0.35755 0.38714 0.44809 0.48128 0.50709 0.51718 0.52269 0.55612 0.57188 0.58895 0.61771 0.61901 0.63645 0.64040 0.64439 0.92625 0.96296 0.97132 0.97401 0.98213 0.99204 1.00769 1.01260 1.03075 1.03538 1.05767 1.06856 1.09045 1.09192 1.10985 1.13526 1.15771 1.17697 1.23405 1.24461 1.26873 1.30074 1.30347 1.32304 1.32729 1.34539 1.34705 1.37365 1.38017 1.40987 1.44526 1.46725 1.50998 1.51100 1.54705 1.55777 1.59536 1.61587 1.61765 1.63886 1.67250 1.72292 1.72413 1.74717 1.78120 1.82784 1.99260 2.03269 2.04484 2.05807 2.06885 2.21492 2.25817 2.32181 2.32532 2.42497 2.44711 2.55129 2.56080 2.58182 2.59438 2.61377 2.71093 2.75111 2.75598 2.76327 2.76551 2.85301 3.01606 3.07664 3.09313 3.10395 3.12349 3.12651 3.13850 3.14027 3.15552 3.16214 3.16777 3.17178 3.25295 3.25449 3.31854 3.32529 3.33115 3.36527 3.38564 3.68181 3.69489 3.72583 3.73208 3.74550 3.89884 3.91697 3.91793 3.93702 3.93737 3.96705 4.94798 4.96061 5.01781 5.02053 5.09917 5.11817 5.14747 5.34063 5.34507 5.38912 5.40779 5.42973 5.58186 5.66850 5.69347 5.71973 5.73035 5.73604 49.88977 49.89375 49.90590 49.91971 49.93378 50.00043 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 -1.134035 0.444574 0.285769 0.444579 0.465947 0.380694 -0.791277 0.380868 -0.787812 0.303540 0.388800 0.389064 -0.808115 0.313250 -0.788173 0.303725 -0.791398 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.848266 -0.021608 -0.039698 -0.028919 -0.039869 -0.021640 -1.00000 2.69897879e-03 1.51536306e+00 7.78628813e-01 7.29472724e+01 1.48814145e-02 7.30206781e+01 8.95610976e-05 -2.09161432e+00 6.71499157e+01 -15.5560 -4.3870 0.0002 0.0007 0.0008 12.8525 23.6155 32.4873 46.5901 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 22.1695 30.6209 46.5457 67.1836 93.7080 163.2126 190.2147 194.9109 199.2613 210.8062 225.9331 247.5346 273.3423 289.7391 295.7298 401.1992 439.2960 529.3504 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-0.352746 -0.812228 17 0.393738e+00 -0.404792 -0.932069 18 0.302305e+00 -0.519554 -1.196318 19 0.291374e+00 -0.535550 -1.233149 20 0.268719e+00 -0.570701 -1.314088 21 0.259158e+00 -0.586436 -1.350318 22 0.257862e+00 -0.588612 -1.355329 23 0.253114e+00 -0.596685 -1.373917 0.536845e+06 5.729849 13.193465 1 0.985618e+01 0.993709 2.288099 2 0.727972e+01 0.862115 1.985093 3 0.497077e+01 0.696424 1.603574 4 0.361142e+01 0.557678 1.284102 5 0.274894e+01 0.439166 1.011216 6 0.183463e+01 0.263548 0.606841 7 0.166486e+01 0.221379 0.509744 8 0.164043e+01 0.214957 0.494956 9 0.161889e+01 0.209216 0.481739 10 0.156636e+01 0.194891 0.448752 11 0.150630e+01 0.177912 0.409657 12 0.143441e+01 0.156673 0.360752 13 0.136497e+01 0.135125 0.311136 14 0.132810e+01 0.123230 0.283748 15 0.131580e+01 0.119189 0.274443 16 0.116859e+01 0.067664 0.155802 17 0.113642e+01 0.055539 0.127883 18 0.108428e+01 0.035143 0.080920 19 0.107870e+01 0.032902 0.075761 20 0.106764e+01 0.028423 0.065446 21 0.106317e+01 0.026604 0.061257 22 0.106258e+01 0.026360 0.060697 23 0.106042e+01 0.025476 0.058662 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.618932e+06 5.791643 13.335750 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0069 3.8517 1.9791 4.3304 -87.1482 -53.3360 -35.8670 0.0393 0.0029 -13.4263 -28.3644 5.4477 22.9167 0.0393 0.0029 -13.4263 0.1300 14.7200 13.4130 0.1004 30.5866 6.3915 -0.0144 12.2370 4.3406 -0.0310 -1392.8797 -535.9340 -117.4521 0.0079 -0.1885 0.6274 -58.1921 0.0631 -30.6914 -377.4486 -192.8446 -81.7634 -65.4580 -0.0294 -0.0167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.401134 4.097E-9 1.004E-5 0.1310277 0.1453866 -458.2557474 -458.2548032 -458.3117622 -17.756862,4.1255347,13.6313273,-5.1700758,-10.3175209,9.1159313 C01 [X(H11O6)] 0.058332 1.4935679 -0.8175864 -1.70831 0.0194813 -0.1713668 0.0150401 -1.5620094 -0.1291376 -0.1695982 -0.1459032 -1.0648151 0.8927196 0.2045453 0.5668772 0.2204467 0.4605275 0.1587094 0.6145421 0.168833 0.9298219 0.3333351 -0.0234514 0.0433412 -0.0219204 0.3392634 0.0828995 0.0427699 0.0886774 0.1487268 1.4851921 -0.0712703 -0.2756563 -0.0825373 0.3910993 -0.0300422 -0.3250421 -0.0231389 0.4075255 0.4195517 -0.1072608 0.0295275 -0.1109104 1.6251447 -0.0725034 0.0308267 -0.085137 0.3354272 0.6322122 0.0605038 0.2040025 0.1147276 0.3954742 0.113882 0.2172369 0.0541574 0.6261938 -1.0514953 0.0961397 0.0108258 0.1010401 -1.0662432 -0.0171251 0.0167785 -0.0179682 -0.9487117 0.8447406 0.0055731 -0.0998934 -0.0718368 0.3669833 0.0249668 -0.103895 -0.0011497 0.4427287 -1.0374411 -0.1599772 -0.4147905 -0.1563063 -1.1357375 0.0069778 -0.3915483 -0.0108675 -1.1144829 0.298662 0.0746875 0.0788242 0.0386309 0.38725 -0.0597954 0.0088797 -0.0394959 0.3440851 0.373658 -0.0881251 0.0247972 -0.0180983 0.888069 -0.0388255 0.0192156 -0.0069741 0.4250609 0.4028412 -0.0208477 -0.0294386 -0.0653867 0.8912973 -0.0584443 -0.0340081 0.0044291 0.3942125 -1.2003472 0.0177503 -0.127711 0.0371188 -1.5516387 -0.0094234 -0.1352724 0.0614423 -0.7521003 0.3937356 0.0119082 0.0346175 -0.0069601 0.3830852 0.0348667 0.0422369 -0.0360395 0.2599895 -1.4530238 0.0929186 0.2143703 0.0788242 -1.0761261 0.1502741 0.195179 0.1324208 -0.7583988 0.3594144 -0.053823 -0.0571938 -0.0080603 0.3660532 -0.0893973 0.0088152 -0.0761137 0.3039387 -0.9854453 -0.0587523 -0.031133 -0.0638116 -1.1024922 -0.067882 -0.0371162 -0.0671721 -0.9792017 72.6567102|-0.5427675|73.0864828|1.2988574|1.9031492|67.3746731 0.000016113 -0.000009138 -0.000000474 -0.000010116 0.000027122 0.000002059 0.000001842 -0.000000953 0.000003614 -0.000006624 0.000016016 0.000017124 -0.000008940 -0.000020684 -0.000008957 -0.000002408 0.000002888 0.000001596 0.000006060 -0.000004630 -0.000006884 -0.000006239 0.000006457 0.000006844 -0.000002798 -0.000005817 0.000006651 -0.000007752 0.000007062 -0.000005997 -0.000002186 -0.000002803 0.000007041 0.000012370 -0.000025191 0.000002569 -0.000006624 0.000001734 -0.000000051 0.000011458 0.000012281 -0.000004155 -0.000007013 -0.000004685 -0.000024561 0.000010384 -0.000005937 0.000011825 0.000002476 0.000006279 -0.000008243 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; 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/ CONF12 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 30 278.3276659014 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) -0.0133804330 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.594217 0.000000 0.963849 2.129596 0.000000 1.593677 2.821843 2.129235 0.000000 1.567590 2.415028 2.110756 2.416794 0.000000 3.251186 2.915163 3.883201 4.216418 2.190739 0.000000 3.766880 4.797426 4.405117 3.002830 3.005216 4.155045 0.000000 3.248943 4.213329 3.881537 2.914950 2.190095 3.284238 0.978341 0.000000 2.607199 1.014873 3.087121 3.757027 3.220639 3.060368 5.560840 4.957922 0.000000 3.029222 1.574973 3.615612 3.825727 3.772812 3.623287 5.690477 5.221124 0.964321 0.000000 3.244928 4.361341 3.874585 2.178737 2.904609 4.355029 0.979550 1.529007 5.183733 5.239236 0.000000 3.246283 2.178556 3.875259 4.362968 2.903723 1.528906 5.107138 4.353557 1.846401 2.378196 5.061193 0.000000 2.585821 3.228608 3.100026 3.230341 1.023219 1.856250 2.819294 1.856241 3.877386 4.431936 3.057446 3.056348 0.000000 3.058781 3.811693 3.307889 3.811652 1.587947 2.425641 3.367060 2.423150 4.472231 5.140923 3.662888 3.664631 0.964584 0.000000 2.606694 3.757018 3.086930 1.014944 3.222509 4.960987 2.813433 3.060691 4.637103 4.572200 1.846951 5.185353 3.879310 4.471801 0.000000 3.029264 3.826712 3.614425 1.575149 3.777206 5.228421 3.323333 3.628386 4.573481 4.308940 2.383281 5.244323 4.437482 5.143893 0.964305 0.000000 3.768821 3.002912 4.406487 4.799862 3.005331 0.978314 4.964752 4.154600 2.813015 3.317715 5.107977 0.979613 2.819090 3.369846 5.563241 5.697000 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:.0017,1.0972,.8477;-1.4094,1.3547,.1519;.0018,1.4521,1.7439;1.4125,1.3533,.1521;-.0009,-.4702,.8719;-1.6441,-1.5396,-.1055;2.4806,-1.3581,-.572;1.6401,-1.5412,-.1061;-2.317,1.4399,-.2942;-2.152,1.8999,-1.1255;2.53,-.38,-.5504;-2.5312,-.3761,-.5495;-.0018,-1.487,.7581;0,-1.8545,1.6499;2.3201,1.437,-.2943;2.157,1.9034,-1.1224;-2.4841,-1.3544,-.5716; 2.0610575 1.1371907 0.8389328 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= 4.40D-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 -458.401134006588 -458.401134007 1 4.568497344741e+02 -1.651926483213e+03 4.583545775740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT37.800S Tue Jul 18 13:22:54 2023 -19.10848 -19.10400 -19.10395 -19.09886 -19.09884 -19.05737 -1.00217 -0.99383 -0.98964 -0.98100 -0.97939 -0.91147 -0.52002 -0.51615 -0.51139 -0.50690 -0.50172 -0.42049 -0.40159 -0.39814 -0.38385 -0.38289 -0.36072 -0.31180 -0.30860 -0.30679 -0.30304 -0.30185 -0.26824 -0.26738 0.01814 0.05937 0.06196 0.08232 0.10174 0.10998 0.11272 0.12679 0.12743 0.15028 0.15673 0.16547 0.16983 0.16995 0.17733 0.19404 0.21079 0.21764 0.21906 0.23573 0.24448 0.24798 0.25016 0.26434 0.27026 0.27362 0.28310 0.30877 0.31467 0.32932 0.33256 0.35755 0.38714 0.44809 0.48128 0.50709 0.51718 0.52269 0.55612 0.57188 0.58895 0.61771 0.61901 0.63645 0.64040 0.64439 0.92625 0.96296 0.97132 0.97401 0.98213 0.99204 1.00769 1.01260 1.03075 1.03538 1.05767 1.06856 1.09045 1.09192 1.10985 1.13526 1.15771 1.17697 1.23405 1.24461 1.26873 1.30074 1.30347 1.32304 1.32729 1.34539 1.34705 1.37365 1.38018 1.40987 1.44526 1.46725 1.50998 1.51100 1.54705 1.55777 1.59536 1.61587 1.61765 1.63886 1.67250 1.72292 1.72413 1.74717 1.78120 1.82784 1.99260 2.03269 2.04484 2.05807 2.06885 2.21492 2.25817 2.32181 2.32532 2.42497 2.44711 2.55129 2.56080 2.58182 2.59438 2.61377 2.71093 2.75111 2.75598 2.76327 2.76551 2.85301 3.01606 3.07664 3.09313 3.10395 3.12349 3.12652 3.13850 3.14027 3.15552 3.16214 3.16777 3.17178 3.25295 3.25449 3.31854 3.32529 3.33115 3.36527 3.38564 3.68181 3.69489 3.72583 3.73208 3.74550 3.89884 3.91697 3.91793 3.93702 3.93737 3.96705 4.94799 4.96061 5.01781 5.02053 5.09917 5.11817 5.14747 5.34063 5.34507 5.38912 5.40779 5.42973 5.58186 5.66850 5.69347 5.71973 5.73035 5.73604 49.88977 49.89375 49.90590 49.91971 49.93378 50.00042 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 -1.134036 0.444574 0.285769 0.444579 0.465947 0.380694 -0.791276 0.380868 -0.787812 0.303540 0.388800 0.389063 -0.808116 0.313250 -0.788172 0.303725 -0.791397 -1.00000 0.0069 3.8517 1.9791 4.3304 -87.1482 -53.3361 -35.8670 0.0393 0.0029 -13.4263 -28.3644 5.4477 22.9167 0.0393 0.0029 -13.4263 0.1300 14.7200 13.4130 0.1004 30.5866 6.3915 -0.0144 12.2370 4.3407 -0.0310 -1392.8800 -535.9341 -117.4521 0.0079 -0.1885 0.6274 -58.1921 0.0631 -30.6914 -377.4487 -192.8447 -81.7634 -65.4580 -0.0294 -0.0167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.401134 RMSD=6.760e-09 Dipole=0.0583318,1.4935671,-0.8175864 Quadrupole=-17.7568545,4.1255296,13.6313249,-5.170077,-10.3175153,9.115928 PG=C01 [X(H11O6)] 0 0.1144812508 1.0423612322 -0.8335074714 0 1.2634852103 1.4546703531 0.1918305939 0 0.315479447 1.3799185964 -1.7136554871 0 -1.4468161984 1.1646993697 -0.5382254579 0 0.2710424785 -0.5167405766 -0.7884533789 0 1.6944590995 -1.3955704554 0.6260715257 0 -2.4067304488 -1.6289239866 0.0014227226 0 -1.4601588472 -1.7331093526 -0.2228514168 0 2.0104659906 1.6399390789 0.8533912179 0 1.5910582726 2.094758553 1.5930882429 0 -2.5407197742 -0.6615532297 -0.0744695168 0 2.3206035042 -0.1400583269 1.2336791289 0 0.3380136914 -1.5260707796 -0.634360463 0 0.6043167431 -1.9070113633 -1.4795760548 0 -2.4433722905 1.1627459708 -0.3459154844 0 -2.5473237103 1.6574484243 0.4752714769 0 2.3618399664 -1.1174503687 1.2851244666 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; 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/ CONF12 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 30 278.3276659014 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) -0.0133804330 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.594217 0.000000 0.963849 2.129596 0.000000 1.593677 2.821843 2.129235 0.000000 1.567590 2.415028 2.110756 2.416794 0.000000 3.251186 2.915163 3.883201 4.216418 2.190739 0.000000 3.766880 4.797426 4.405117 3.002830 3.005216 4.155045 0.000000 3.248943 4.213329 3.881537 2.914950 2.190095 3.284238 0.978341 0.000000 2.607199 1.014873 3.087121 3.757027 3.220639 3.060368 5.560840 4.957922 0.000000 3.029222 1.574973 3.615612 3.825727 3.772812 3.623287 5.690477 5.221124 0.964321 0.000000 3.244928 4.361341 3.874585 2.178737 2.904609 4.355029 0.979550 1.529007 5.183733 5.239236 0.000000 3.246283 2.178556 3.875259 4.362968 2.903723 1.528906 5.107138 4.353557 1.846401 2.378196 5.061193 0.000000 2.585821 3.228608 3.100026 3.230341 1.023219 1.856250 2.819294 1.856241 3.877386 4.431936 3.057446 3.056348 0.000000 3.058781 3.811693 3.307889 3.811652 1.587947 2.425641 3.367060 2.423150 4.472231 5.140923 3.662888 3.664631 0.964584 0.000000 2.606694 3.757018 3.086930 1.014944 3.222509 4.960987 2.813433 3.060691 4.637103 4.572200 1.846951 5.185353 3.879310 4.471801 0.000000 3.029264 3.826712 3.614425 1.575149 3.777206 5.228421 3.323333 3.628386 4.573481 4.308940 2.383281 5.244323 4.437482 5.143893 0.964305 0.000000 3.768821 3.002912 4.406487 4.799862 3.005331 0.978314 4.964752 4.154600 2.813015 3.317715 5.107977 0.979613 2.819090 3.369846 5.563241 5.697000 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:.0017,1.0972,.8477;-1.4094,1.3547,.1519;.0018,1.4521,1.7439;1.4125,1.3533,.1521;-.0009,-.4702,.8719;-1.6441,-1.5396,-.1055;2.4806,-1.3581,-.572;1.6401,-1.5412,-.1061;-2.317,1.4399,-.2942;-2.152,1.8999,-1.1255;2.53,-.38,-.5504;-2.5312,-.3761,-.5495;-.0018,-1.487,.7581;0,-1.8545,1.6499;2.3201,1.437,-.2943;2.157,1.9034,-1.1224;-2.4841,-1.3544,-.5716; 2.0610575 1.1371907 0.8389328 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= 4.40D-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 -458.401134006588 -458.401134007 1 4.568497344741e+02 -1.651926483213e+03 4.583545775740e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT263.300S Tue Jul 18 13:23:31 2023 -19.10848 -19.10400 -19.10395 -19.09886 -19.09884 -19.05737 -1.00217 -0.99383 -0.98964 -0.98100 -0.97939 -0.91147 -0.52002 -0.51615 -0.51139 -0.50690 -0.50172 -0.42049 -0.40159 -0.39814 -0.38385 -0.38289 -0.36072 -0.31180 -0.30860 -0.30679 -0.30304 -0.30185 -0.26824 -0.26738 0.01814 0.05937 0.06196 0.08232 0.10174 0.10998 0.11272 0.12679 0.12743 0.15028 0.15673 0.16547 0.16983 0.16995 0.17733 0.19404 0.21079 0.21764 0.21906 0.23573 0.24448 0.24798 0.25016 0.26434 0.27026 0.27362 0.28310 0.30877 0.31467 0.32932 0.33256 0.35755 0.38714 0.44809 0.48128 0.50709 0.51718 0.52269 0.55612 0.57188 0.58895 0.61771 0.61901 0.63645 0.64040 0.64439 0.92625 0.96296 0.97132 0.97401 0.98213 0.99204 1.00769 1.01260 1.03075 1.03538 1.05767 1.06856 1.09045 1.09192 1.10985 1.13526 1.15771 1.17697 1.23405 1.24461 1.26873 1.30074 1.30347 1.32304 1.32729 1.34539 1.34705 1.37365 1.38018 1.40987 1.44526 1.46725 1.50998 1.51100 1.54705 1.55777 1.59536 1.61587 1.61765 1.63886 1.67250 1.72292 1.72413 1.74717 1.78120 1.82784 1.99260 2.03269 2.04484 2.05807 2.06885 2.21492 2.25817 2.32181 2.32532 2.42497 2.44711 2.55129 2.56080 2.58182 2.59438 2.61377 2.71093 2.75111 2.75598 2.76327 2.76551 2.85301 3.01606 3.07664 3.09313 3.10395 3.12349 3.12652 3.13850 3.14027 3.15552 3.16214 3.16777 3.17178 3.25295 3.25449 3.31854 3.32529 3.33115 3.36527 3.38564 3.68181 3.69489 3.72583 3.73208 3.74550 3.89884 3.91697 3.91793 3.93702 3.93737 3.96705 4.94799 4.96061 5.01781 5.02053 5.09917 5.11817 5.14747 5.34063 5.34507 5.38912 5.40779 5.42973 5.58186 5.66850 5.69347 5.71973 5.73035 5.73604 49.88977 49.89375 49.90590 49.91971 49.93378 50.00042 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 -1.134036 0.444574 0.285769 0.444579 0.465947 0.380694 -0.791276 0.380868 -0.787812 0.303540 0.388800 0.389063 -0.808116 0.313250 -0.788172 0.303725 -0.791397 -1.00000 0.0069 3.8517 1.9791 4.3304 -87.1482 -53.3361 -35.8670 0.0393 0.0029 -13.4263 -28.3644 5.4477 22.9167 0.0393 0.0029 -13.4263 0.1300 14.7200 13.4130 0.1004 30.5866 6.3915 -0.0144 12.2370 4.3407 -0.0310 -1392.8800 -535.9341 -117.4521 0.0079 -0.1885 0.6274 -58.1921 0.0631 -30.6914 -377.4487 -192.8447 -81.7634 -65.4580 -0.0294 -0.0167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF12 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.401134 RMSD=6.760e-09 Dipole=0.0583318,1.4935671,-0.8175864 Quadrupole=-17.7568545,4.1255296,13.6313249,-5.170077,-10.3175153,9.115928 PG=C01 [X(H11O6)] 0 0.1144812508 1.0423612322 -0.8335074714 0 1.2634852103 1.4546703531 0.1918305939 0 0.315479447 1.3799185964 -1.7136554871 0 -1.4468161984 1.1646993697 -0.5382254579 0 0.2710424785 -0.5167405766 -0.7884533789 0 1.6944590995 -1.3955704554 0.6260715257 0 -2.4067304488 -1.6289239866 0.0014227226 0 -1.4601588472 -1.7331093526 -0.2228514168 0 2.0104659906 1.6399390789 0.8533912179 0 1.5910582726 2.094758553 1.5930882429 0 -2.5407197742 -0.6615532297 -0.0744695168 0 2.3206035042 -0.1400583269 1.2336791289 0 0.3380136914 -1.5260707796 -0.634360463 0 0.6043167431 -1.9070113633 -1.4795760548 0 -2.4433722905 1.1627459708 -0.3459154844 0 -2.5473237103 1.6574484243 0.4752714769 0 2.3618399664 -1.1174503687 1.2851244666 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:.1145,1.0424,-.8335;1.2635,1.4547,.1918;.3155,1.3799,-1.7137;-1.4468,1.1647,-.5382;.271,-.5167,-.7885;1.6945,-1.3956,.6261;-2.4067,-1.6289,.0014;-1.4602,-1.7331,-.2229;2.0105,1.6399,.8534;1.5911,2.0948,1.5931;-2.5407,-.6616,-.0745;2.3206,-.1401,1.2337;.338,-1.5261,-.6344;.6043,-1.907,-1.4796;-2.4434,1.1627,-.3459;-2.5473,1.6574,.4753;2.3618,-1.1175,1.2851; 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/ CONF12 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 30 278.3276659014 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) -0.0133804330 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.594217 0.000000 0.963849 2.129596 0.000000 1.593677 2.821843 2.129235 0.000000 1.567590 2.415028 2.110756 2.416794 0.000000 3.251186 2.915163 3.883201 4.216418 2.190739 0.000000 3.766880 4.797426 4.405117 3.002830 3.005216 4.155045 0.000000 3.248943 4.213329 3.881537 2.914950 2.190095 3.284238 0.978341 0.000000 2.607199 1.014873 3.087121 3.757027 3.220639 3.060368 5.560840 4.957922 0.000000 3.029222 1.574973 3.615612 3.825727 3.772812 3.623287 5.690477 5.221124 0.964321 0.000000 3.244928 4.361341 3.874585 2.178737 2.904609 4.355029 0.979550 1.529007 5.183733 5.239236 0.000000 3.246283 2.178556 3.875259 4.362968 2.903723 1.528906 5.107138 4.353557 1.846401 2.378196 5.061193 0.000000 2.585821 3.228608 3.100026 3.230341 1.023219 1.856250 2.819294 1.856241 3.877386 4.431936 3.057446 3.056348 0.000000 3.058781 3.811693 3.307889 3.811652 1.587947 2.425641 3.367060 2.423150 4.472231 5.140923 3.662888 3.664631 0.964584 0.000000 2.606694 3.757018 3.086930 1.014944 3.222509 4.960987 2.813433 3.060691 4.637103 4.572200 1.846951 5.185353 3.879310 4.471801 0.000000 3.029264 3.826712 3.614425 1.575149 3.777206 5.228421 3.323333 3.628386 4.573481 4.308940 2.383281 5.244323 4.437482 5.143893 0.964305 0.000000 3.768821 3.002912 4.406487 4.799862 3.005331 0.978314 4.964752 4.154600 2.813015 3.317715 5.107977 0.979613 2.819090 3.369846 5.563241 5.697000 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:.0017,1.0972,.8477;-1.4094,1.3547,.1519;.0018,1.4521,1.7439;1.4125,1.3533,.1521;-.0009,-.4702,.8719;-1.6441,-1.5396,-.1055;2.4806,-1.3581,-.572;1.6401,-1.5412,-.1061;-2.317,1.4399,-.2942;-2.152,1.8999,-1.1255;2.53,-.38,-.5504;-2.5312,-.3761,-.5495;-.0018,-1.487,.7581;0,-1.8545,1.6499;2.3201,1.437,-.2943;2.157,1.9034,-1.1224;-2.4841,-1.3544,-.5716; 2.0610575 1.1371907 0.8389328 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= 3.10D-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 -458.405233894058 -458.416539266426 -0.011305372368 -458.416595116838 -0.000055850412 -458.416606773735 -0.000011656897 -458.416613512221 -0.000006738486 -458.416613554954 -0.000000042733 -458.416613565866 -0.000000010912 -458.416613566155 -0.000000000289 -458.416613566219 -0.000000000063 -458.416613566 9 4.568028060272e+02 -1.652069138881e+03 4.585286821301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT395.800S Tue Jul 18 13:24:21 2023 -19.10818 -19.10383 -19.10378 -19.09897 -19.09895 -19.05718 -1.00115 -0.99275 -0.98857 -0.97990 -0.97832 -0.91060 -0.51888 -0.51499 -0.51019 -0.50584 -0.50064 -0.42021 -0.40193 -0.39830 -0.38420 -0.38300 -0.36078 -0.31203 -0.30895 -0.30699 -0.30342 -0.30224 -0.26799 -0.26722 0.01642 0.05796 0.05999 0.07987 0.09934 0.10788 0.11178 0.12595 0.12658 0.14885 0.15580 0.16430 0.16826 0.16904 0.17629 0.19233 0.20950 0.21493 0.21735 0.23344 0.23944 0.24401 0.24688 0.26170 0.26852 0.27074 0.27988 0.30384 0.31041 0.32643 0.32754 0.34260 0.37143 0.42149 0.45920 0.47097 0.49011 0.50092 0.50931 0.53267 0.53585 0.54843 0.56476 0.57082 0.57425 0.60475 0.61293 0.64726 0.65012 0.68055 0.69178 0.72106 0.72227 0.72769 0.75450 0.76203 0.77713 0.78849 0.80345 0.80761 0.82238 0.83998 0.85581 0.85883 0.87166 0.88500 0.91079 0.92168 0.92934 0.93344 0.93826 0.94780 0.96695 0.97519 0.99999 1.00897 1.02002 1.03149 1.03430 1.05251 1.05814 1.06316 1.08088 1.08900 1.09146 1.09547 1.11098 1.12301 1.14969 1.17104 1.18052 1.18081 1.19924 1.21531 1.26334 1.26659 1.29071 1.31913 1.32203 1.34508 1.36292 1.39498 1.39953 1.42462 1.45379 1.46474 1.47403 1.48341 1.52598 1.53936 1.55489 1.56858 1.58537 1.59641 1.61464 1.62651 1.63723 1.67048 1.71550 1.72528 1.75355 1.87803 1.87822 1.91564 1.96735 2.03338 2.15059 2.18206 2.25425 2.28337 2.29603 2.39847 2.42220 2.72052 2.72271 2.73017 2.74044 2.76038 2.76775 2.80095 2.86454 2.87151 2.90097 2.94856 3.06810 3.07921 3.12233 3.17196 3.18299 3.20532 3.23680 3.24591 3.26472 3.27621 3.29009 3.31339 3.31633 3.32089 3.40055 3.41616 3.43236 3.43802 3.44061 3.46457 3.47116 3.48086 3.50877 3.51531 3.52036 3.58160 3.58389 3.64646 3.69958 3.74310 3.77033 3.91305 3.92927 3.97663 4.00567 4.01374 4.03050 4.03239 4.09479 4.10125 4.12693 4.13333 4.17880 4.19254 4.19822 4.21532 4.22345 4.27276 4.35026 4.35574 4.36676 4.39806 4.66245 4.67580 4.67973 4.74170 4.74676 4.80075 4.86139 4.91767 4.93793 4.94746 4.95136 5.01094 5.01139 5.01766 5.02358 5.05496 5.06495 5.09817 5.14750 5.15359 5.19356 5.20514 5.20622 5.24051 5.25699 5.26816 5.31018 5.31292 5.31835 5.33765 5.33967 5.35050 5.37255 5.38784 5.40376 5.40781 5.42916 5.45862 5.46041 5.46746 5.46961 5.53453 5.55401 5.57980 5.59276 5.59603 5.60093 5.60531 5.60758 5.61274 5.64583 5.69184 5.72325 5.73562 5.74673 5.83105 5.90732 5.93003 5.94536 5.98210 6.84594 6.87447 6.88568 6.97909 6.99368 7.01077 7.03860 7.06251 7.07609 7.10610 7.14314 14.34041 14.34634 14.35450 14.35971 14.36541 14.37399 14.38307 14.39717 14.40539 14.41781 14.41930 14.47068 14.47670 14.48092 14.49533 14.50365 14.50679 14.56102 14.56416 14.64252 14.64939 14.67323 14.67853 14.70094 14.94740 15.02593 15.03969 15.04228 15.10115 15.10380 50.02830 50.03313 50.03420 50.04415 50.06557 50.12118 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 -1.229032 0.575665 0.264494 0.575579 0.620562 0.428056 -0.864530 0.428454 -0.870281 0.281150 0.430617 0.431095 -0.894177 0.276230 -0.870428 0.281219 -0.864673 -1.00000 0.0064 3.5657 1.8474 4.0159 -85.0566 -52.6698 -35.8984 0.0363 0.0022 -12.9563 -27.1816 5.2051 21.9765 0.0363 0.0022 -12.9563 0.1242 12.4365 12.9305 0.0954 29.2372 5.3633 -0.0144 11.8103 3.8397 -0.0325 -1362.3285 -532.8781 -117.2262 -0.0053 -0.1846 0.5945 -56.3507 0.0629 -29.8695 -368.5169 -191.1310 -80.9784 -61.7363 -0.0375 -0.0171 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-189 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF12water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4166136 RMSD=5.250e-09 Dipole=0.0555678,1.3825921,-0.7626836 Quadrupole=-17.0123623,3.9446276,13.0677347,-4.9700324,-9.8959866,8.8007568 PG=C01 [X(H11O6)] 0 0.1144812508 1.0423612322 -0.8335074714 0 1.2634852103 1.4546703531 0.1918305939 0 0.315479447 1.3799185964 -1.7136554871 0 -1.4468161984 1.1646993697 -0.5382254579 0 0.2710424785 -0.5167405766 -0.7884533789 0 1.6944590995 -1.3955704554 0.6260715257 0 -2.4067304488 -1.6289239866 0.0014227226 0 -1.4601588472 -1.7331093526 -0.2228514168 0 2.0104659906 1.6399390789 0.8533912179 0 1.5910582726 2.094758553 1.5930882429 0 -2.5407197742 -0.6615532297 -0.0744695168 0 2.3206035042 -0.1400583269 1.2336791289 0 0.3380136914 -1.5260707796 -0.634360463 0 0.6043167431 -1.9070113633 -1.4795760548 0 -2.4433722905 1.1627459708 -0.3459154844 0 -2.5473237103 1.6574484243 0.4752714769 0 2.3618399664 -1.1174503687 1.2851244666