Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF5 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:.7598,-.0913,-1.4317;.8953,.1052,1.6775;1.1735,-.0785,-2.2975;-.2732,1.0013,-1.2026;.084,-1.3899,-1.0182;1.6603,.3456,-.3095;-2.1755,-.3643,.5457;-1.8672,.418,.0442;.1878,-.164,2.2971;-.6127,-.2007,1.7527;-1.6822,-1.0967,.1252;2.0162,1.5941,.5695;-.4169,-2.1947,-.6408;.0444,-2.3909,.1803;-.975,1.6855,-.9147;-.558,2.1465,-.1805;2.1688,.6452,.5269; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187259/Gau-10976.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187259/" 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/ CONF5 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 2 4 5 6 7 7 7 8 9 11 12 13 15 3 4 5 6 9 17 15 13 17 8 10 11 15 10 13 17 14 16 0.9597 1.5209 1.5213 1.5036 0.9783 1.7993 1.0215 1.0203 1.0237 0.9791 1.9813 0.9781 1.8226 0.9688 1.8421 0.962 0.962 0.962 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 3 3 3 4 4 5 8 8 10 2 5 5 11 4 4 8 2 2 6 1 1 1 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 10 11 11 10 11 14 14 8 16 16 6 12 12 114.7761 116.6256 114.2817 105.6983 94.9124 108.1348 89.8725 102.6705 85.7557 104.602 91.1953 103.9537 95.5097 91.0779 103.7837 98.2693 94.7658 98.941 104.2422 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 A32 A33 9 1 1 1 7 7 7 9 1 1 1 7 7 7 2 4 5 6 8 10 11 2 4 5 6 8 10 11 17 15 13 17 15 9 13 17 15 13 17 15 9 13 5 2 2 10 2 1 2 5 2 2 10 2 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.1504 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 172.4597 174.017 173.0519 171.2434 176.6666 168.0163 178.2498 182.8648 175.7802 181.5823 172.255 182.7847 186.6509 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 6 6 3 3 5 5 6 6 3 3 4 4 5 5 8 11 8 8 10 10 10 10 11 11 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 13 13 13 13 15 15 15 15 17 17 11 14 11 14 11 14 8 16 8 16 8 16 2 12 2 12 2 12 2 2 5 14 5 14 4 16 4 16 6 12 -142.0848 122.8467 -12.9522 -108.0207 86.467 -8.6014 144.2797 -117.7985 13.4862 111.4081 -96.0426 1.8792 -171.3664 89.2458 68.733 -30.6548 -38.6384 -138.0262 -37.6895 65.0568 12.6385 116.4304 -76.0773 27.7147 71.3169 -32.2156 -13.8902 -117.4227 -21.3925 83.7686 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 304 204 295.0629487057 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= 2.75D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 21 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00245 0.00356 0.00446 0.00642 0.00892 0.01364 0.01570 0.01733 0.01898 0.02455 0.02767 0.03507 0.03750 0.04208 0.04308 0.04867 0.05342 0.05606 0.06071 0.06236 0.06589 0.06655 0.07090 0.07415 0.07753 0.08097 0.08595 0.09272 0.10092 0.10640 0.11056 0.12122 0.13245 0.41534 0.42788 0.42822 0.48202 0.49241 0.50025 0.52379 0.55007 0.55123 0.55483 0.55829 -2.03801664e-04 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 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 1.81969 3.00821 2.98963 2.98725 1.85268 3.45603 1.91616 1.91865 1.91959 1.85385 3.55483 1.85436 3.48420 1.84687 3.47500 1.82260 1.82277 1.82351 2.04844 2.06808 2.01407 1.82997 1.56484 1.86659 1.58968 1.80129 1.62757 1.82311 1.60195 1.83311 1.82897 1.59311 1.82475 1.82457 1.72942 1.84566 1.83297 3.12142 3.04356 3.06136 3.03771 2.98909 3.04335 2.98958 3.14289 3.22196 3.03708 3.14005 2.99433 3.14179 3.27848 -2.59385 1.86344 -0.27866 -2.10456 1.34827 -0.47763 2.59797 -1.86522 0.25966 2.07966 -1.60954 0.21046 -3.08906 1.30693 1.09319 -0.79400 -0.73917 -2.62636 -0.75140 1.04998 0.31441 2.14671 -1.27401 0.55828 1.34152 -0.47937 -0.28005 -2.10095 -0.21813 1.67498 0.00013 0.00012 0.00012 0.00018 0.00029 -0.00007 0.00003 0.00014 0.00006 0.00015 0.00022 0.00029 -0.00000 0.00020 -0.00004 0.00004 -0.00001 -0.00000 -0.00004 -0.00003 -0.00004 -0.00002 0.00006 0.00011 0.00009 -0.00003 0.00002 -0.00016 -0.00015 0.00023 0.00009 -0.00005 0.00017 -0.00002 0.00014 0.00001 0.00000 -0.00001 -0.00010 -0.00005 -0.00011 -0.00002 0.00006 0.00004 0.00002 -0.00005 0.00017 -0.00000 0.00006 -0.00008 -0.00003 -0.00004 -0.00012 -0.00010 -0.00018 -0.00001 -0.00008 0.00001 -0.00002 0.00008 0.00004 -0.00004 -0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00019 -0.00011 0.00010 0.00008 -0.00009 0.00005 -0.00013 0.00006 0.00012 -0.00002 0.00012 0.00009 0.00009 -0.00001 -0.00016 -0.00006 -0.00004 -0.00005 -0.00003 0.00073 -0.00003 0.00018 -0.00005 0.00028 -0.00001 -0.00002 -0.00002 -0.00013 -0.00022 -0.00019 -0.00010 0.00052 0.00034 0.00012 -0.00004 -0.00010 0.00006 -0.00006 0.00001 0.00002 0.00004 0.00006 -0.00023 0.00002 -0.00017 0.00006 0.00014 -0.00010 -0.00031 -0.00027 -0.00040 0.00012 0.00019 0.00004 0.00000 0.00034 0.00018 0.00018 -0.00037 0.00019 -0.00004 -0.00005 -0.00038 -0.00040 0.00021 0.00019 -0.00025 -0.00049 0.00026 0.00002 -0.00020 -0.00043 -0.00033 -0.00011 -0.00039 -0.00017 -0.00041 -0.00019 -0.00040 -0.00043 0.00022 0.00021 0.00009 0.00008 -0.00008 -0.00015 0.00004 -0.00003 0.00071 0.00076 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00012 0.00009 0.00009 -0.00001 -0.00016 -0.00006 -0.00004 -0.00005 -0.00003 0.00073 -0.00003 0.00018 -0.00005 0.00028 -0.00001 -0.00002 -0.00002 -0.00013 -0.00022 -0.00019 -0.00010 0.00052 0.00034 0.00012 -0.00004 -0.00010 0.00006 -0.00006 0.00001 0.00002 0.00004 0.00006 -0.00023 0.00002 -0.00017 0.00006 0.00014 -0.00010 -0.00031 -0.00027 -0.00040 0.00012 0.00019 0.00004 0.00000 0.00034 0.00018 0.00018 -0.00037 0.00019 -0.00004 -0.00005 -0.00038 -0.00040 0.00021 0.00019 -0.00025 -0.00049 0.00026 0.00002 -0.00020 -0.00043 -0.00033 -0.00011 -0.00039 -0.00017 -0.00041 -0.00019 -0.00040 -0.00043 0.00022 0.00021 0.00009 0.00008 -0.00008 -0.00015 0.00004 -0.00003 0.00071 0.00076 1.81967 3.00834 2.98972 2.98734 1.85268 3.45587 1.91610 1.91861 1.91954 1.85382 3.55555 1.85434 3.48438 1.84682 3.47528 1.82260 1.82276 1.82348 2.04831 2.06786 2.01388 1.82987 1.56535 1.86693 1.58981 1.80125 1.62747 1.82317 1.60189 1.83312 1.82900 1.59315 1.82482 1.82433 1.72944 1.84549 1.83303 3.12156 3.04346 3.06105 3.03744 2.98868 3.04347 2.98977 3.14293 3.22196 3.03742 3.14023 2.99451 3.14141 3.27867 -2.59388 1.86339 -0.27904 -2.10495 1.34848 -0.47743 2.59772 -1.86571 0.25992 2.07967 -1.60973 0.21002 -3.08939 1.30682 1.09280 -0.79417 -0.73958 -2.62655 -0.75180 1.04954 0.31463 2.14692 -1.27393 0.55836 1.34144 -0.47952 -0.28001 -2.10097 -0.21742 1.67573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000103 0.001399 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.567518e-07 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 2 4 5 6 7 7 7 8 9 11 12 13 15 3 4 5 6 9 17 15 13 17 8 10 11 15 10 13 17 14 16 0.9629 1.5919 1.582 1.5808 0.9804 1.8289 1.014 1.0153 1.0158 0.981 1.8811 0.9813 1.8438 0.9773 1.8389 0.9645 0.9646 0.965 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-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 3 3 3 4 4 5 8 8 10 2 5 5 11 4 4 8 2 2 6 1 1 1 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 10 11 11 10 11 14 14 8 16 16 6 12 12 117.3668 118.4923 115.398 104.8498 89.6586 106.9479 91.0821 103.2061 93.2528 104.4566 91.785 105.0295 104.7925 91.2785 104.5506 104.54 99.0884 105.7486 105.0216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 9 1 1 1 7 7 7 9 1 1 1 7 7 2 4 5 6 8 10 11 2 4 5 6 8 10 17 15 13 17 15 9 13 17 15 13 17 15 9 5 2 2 10 2 1 2 5 2 2 10 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.8443 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 174.3832 175.4029 174.0479 171.262 174.3711 171.2906 180.0745 184.6047 174.0117 179.9119 171.5626 180.0111 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 3 3 4 4 6 6 3 3 5 5 6 6 3 3 4 4 5 5 8 11 8 8 10 10 10 10 11 11 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 13 13 13 13 15 15 15 15 17 11 14 11 14 11 14 8 16 8 16 8 16 2 12 2 12 2 12 2 2 5 14 5 14 4 16 4 16 6 -148.6164 106.7673 -15.9658 -120.5822 77.2504 -27.3659 148.8525 -106.8695 14.8774 119.1555 -92.2197 12.0583 -176.9902 74.8817 62.6354 -45.4926 -42.3514 -150.4795 -43.052 60.1592 18.0146 122.9971 -72.9955 31.987 76.8635 -27.4661 -16.0459 -120.3754 -12.4978 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 1 Grimme-D3(BJ) -0.0156726399 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:.7598,-.0913,-1.4317;.8953,.1052,1.6775;1.1735,-.0785,-2.2975;-.2732,1.0013,-1.2026;.084,-1.3899,-1.0182;1.6603,.3456,-.3095;-2.1755,-.3643,.5457;-1.8672,.418,.0442;.1878,-.164,2.2971;-.6127,-.2007,1.7527;-1.6822,-1.0967,.1252;2.0162,1.5941,.5695;-.4169,-2.1947,-.6408;.0444,-2.3909,.1803;-.975,1.6855,-.9147;-.558,2.1465,-.1805;2.1688,.6452,.5269; 0.000000 3.118314 0.000000 0.959667 3.988933 0.000000 1.520923 3.234693 2.111282 0.000000 1.521256 3.187554 2.131599 2.424764 0.000000 1.503620 2.142744 2.090120 2.228396 2.449288 0.000000 3.549695 3.306198 4.402403 2.922336 2.933053 3.993540 0.000000 3.055936 3.224432 3.869880 2.106089 2.864350 3.545926 0.979056 0.000000 3.773125 0.978298 4.699949 3.717331 3.536237 3.036919 2.948278 3.104411 0.000000 3.469315 1.540591 4.428292 3.208443 3.094754 3.117379 1.981350 2.208090 0.968761 0.000000 3.065638 3.240064 3.880901 2.854817 2.124309 3.666282 0.978062 1.528148 3.013990 2.143714 0.000000 2.902317 2.168134 3.424432 2.955155 3.893379 1.567799 4.626642 4.091446 3.069036 3.395993 4.595227 0.000000 2.536617 3.519395 3.122894 3.248159 1.020253 3.298110 2.801939 3.065781 3.622266 3.121418 1.842109 4.662561 0.000000 2.897964 3.032545 3.572305 3.676931 1.561948 3.215475 3.027937 3.400392 3.075810 2.775094 2.158490 4.463095 0.961990 0.000000 2.536441 3.565788 3.104745 1.021523 3.254264 3.017640 2.788475 1.822650 3.884425 3.287010 3.053229 3.340433 3.929662 4.342204 0.000000 2.882621 3.119444 3.525620 1.561163 3.690513 2.860182 3.073636 2.179877 3.468889 3.041331 3.446066 2.737581 4.367765 4.591333 0.962001 0.000000 2.522616 1.799256 3.080784 3.013512 3.297803 1.023703 4.460058 4.071125 2.777271 3.155197 4.245713 0.962008 4.014268 3.721685 3.611640 3.192161 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:.6381,-1.3909,.6906;1.0003,1.6076,-.085;.973,-2.2187,1.0422;.1904,-1.45,-.7618;-.5103,-.7429,1.4492;1.6937,-.3459,.4574;-2.0249,.4559,-.7579;-1.4348,-.1855,-1.2039;.2777,2.2357,-.2862;-.4864,1.6739,-.4837;-1.9176,.2255,.1865;2.5969,.2627,-.6704;-1.2898,-.2271,1.8582;-.9179,.6381,2.0545;-.1323,-1.3488,-1.7257;.4789,-.7106,-2.1061;2.3229,.4308,.2363; 1.6960563 1.4757528 1.3771490 -19.10331 -19.10087 -19.10060 -19.09981 -19.09954 -19.06074 -1.00509 -0.99365 -0.98727 -0.98584 -0.97757 -0.91861 -0.51574 -0.51289 -0.51034 -0.50987 -0.50725 -0.42868 -0.39951 -0.39835 -0.39236 -0.38082 -0.35714 -0.30995 -0.30825 -0.30404 -0.30336 -0.30189 -0.27346 -0.27008 0.01557 0.05831 0.07122 0.07511 0.10209 0.11206 0.12176 0.12458 0.13569 0.15569 0.16132 0.17199 0.17424 0.17897 0.18916 0.19853 0.20357 0.21726 0.22100 0.23298 0.24305 0.25811 0.26790 0.27044 0.27345 0.28321 0.29390 0.30808 0.34011 0.34608 0.39254 0.41821 0.43689 0.46451 0.48062 0.52813 0.53173 0.53719 0.54641 0.56411 0.59455 0.61827 0.63164 0.63434 0.65867 0.67795 0.90679 0.94678 0.95062 0.96048 1.00590 1.00875 1.02204 1.02756 1.03973 1.05353 1.06006 1.08819 1.09832 1.10223 1.11021 1.13521 1.14564 1.16090 1.24461 1.26633 1.27806 1.29154 1.30777 1.31367 1.34529 1.36192 1.41162 1.42855 1.43301 1.45435 1.48074 1.49016 1.50718 1.52634 1.54319 1.56540 1.59406 1.62083 1.63010 1.65378 1.68680 1.73307 1.75249 1.75941 1.78958 1.81031 1.99791 2.04718 2.06276 2.08056 2.10098 2.16559 2.29318 2.33853 2.38959 2.40031 2.47059 2.59746 2.62156 2.65105 2.65901 2.68283 2.73223 2.74305 2.75529 2.77360 2.80774 2.88544 3.01630 3.04899 3.10119 3.11811 3.13035 3.13795 3.14731 3.16569 3.17224 3.17678 3.18686 3.22750 3.27579 3.31183 3.31562 3.35488 3.36577 3.39875 3.40461 3.67128 3.72004 3.75319 3.77257 3.83126 3.91317 3.93146 3.95186 3.95480 3.97031 3.97647 4.97218 5.02424 5.04128 5.05549 5.08367 5.09404 5.10461 5.34385 5.38042 5.39392 5.41993 5.48163 5.58021 5.72410 5.74416 5.75439 5.78866 5.81781 49.90916 49.90987 49.92139 49.93741 49.94830 50.03196 1-A. 3.8983 -2.3745 -0.9055 4.6535 -60.8500 -60.6625 -50.8692 -5.2201 -6.5757 -0.6032 -3.3894 -3.2019 6.5913 -5.2201 -6.5757 -0.6032 18.0767 -39.4762 -8.5366 0.7546 -10.3611 -14.2983 21.6402 14.9190 21.2084 -7.8227 -661.4486 -531.3797 -404.4981 -8.3681 -57.5985 -27.9195 -20.1810 6.6315 -2.5719 -164.0964 -175.2558 -156.3809 4.8816 0.8508 -16.5781 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.2819,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; 0.000000 3.312626 0.000000 0.962939 4.180877 0.000000 1.591878 3.257651 2.206947 0.000000 1.582046 3.417976 2.209883 2.515516 0.000000 1.580785 2.227879 2.175290 2.236732 2.541607 0.000000 3.593355 3.187998 4.478603 2.942382 2.948788 3.925134 0.000000 3.112154 3.120113 3.957666 2.123923 2.901367 3.498822 0.981013 0.000000 3.988665 0.980398 4.913897 3.759365 3.802826 3.128502 2.855352 3.017635 0.000000 3.673609 1.547495 4.634521 3.280709 3.316005 3.204200 1.881133 2.137931 0.977321 0.000000 3.106414 3.224723 3.956173 2.891193 2.128068 3.623888 0.981287 1.537907 3.052141 2.170500 0.000000 3.005868 2.287448 3.480273 3.043242 4.048316 1.571602 4.707968 4.194019 3.211824 3.590419 4.686084 0.000000 2.592214 3.773183 3.196761 3.314257 1.015306 3.392605 2.806894 3.080573 3.931949 3.360617 1.838890 4.837282 0.000000 3.005606 3.509977 3.638623 3.865827 1.571355 3.400150 3.193955 3.585949 3.645259 3.260558 2.284217 4.772477 0.964570 0.000000 2.600947 3.519324 3.194745 1.013990 3.325236 3.014893 2.810415 1.843760 3.846754 3.295268 3.083509 3.455826 3.972037 4.541805 0.000000 2.986898 3.134152 3.611520 1.565556 3.844977 2.887540 3.188135 2.285591 3.506156 3.155661 3.570744 2.880693 4.517714 4.931548 0.964957 0.000000 2.593252 1.828851 3.158445 3.006930 3.375556 1.015803 4.344811 3.986507 2.809119 3.187342 4.164298 0.964481 4.100540 3.924897 3.592723 3.210476 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:.4087,-1.724,.1151;1.1439,1.47,.5961;.6575,-2.6542,.1125;.2166,-1.0139,-1.2967;-.8496,-1.2817,.9659;1.5739,-.7115,.4552;-1.7776,1.0357,-.6038;-1.2058,.5626,-1.2453;.5345,2.2373,.5637;-.2816,1.8839,.1585;-1.8617,.3961,.1357;2.806,.0734,-.1245;-1.6716,-.9014,1.4248;-1.3328,-.4334,2.1972;.044,-.4639,-2.1308;.8169,.1086,-2.2079;2.2516,.0163,.6627; 1.6017591 1.4779776 1.3224028 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.07D-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 1.53370117e+00 -9.34216477e-01 -3.56240514e-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 0.000501983 -0.001264972 -0.003872989 0.002663171 0.000887900 -0.001767655 0.001755969 -0.000098085 -0.003377860 -0.000054197 0.000231396 0.000454880 -0.000154611 0.000071339 0.000052774 0.000148292 0.000079819 -0.000044907 -0.001441029 -0.000046384 0.002678672 -0.000054954 0.002206472 -0.001262604 0.000655677 -0.000817233 0.004966040 -0.004482667 -0.000529255 -0.002317882 0.000754622 -0.002285683 -0.001066017 0.000865599 0.003056537 0.000489350 -0.002502663 -0.002298010 -0.000761033 0.001400270 -0.002098239 0.002381328 -0.002859353 0.001053203 -0.001090815 0.000843995 0.002746857 0.002018521 0.001959897 -0.000895661 0.002520196 0.004966040 0.001905270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402421793083 -458.402422350307 -0.000000557223 -458.402422347936 0.000000002370 -458.402422358008 -0.000000010071 -458.402422358477 -0.000000000469 -458.402422358532 -0.000000000056 -458.402422359 6 4.568511439768e+02 -1.676752794747e+03 4.707165462177e+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) PT4395.800S Tue Jul 18 13:17:06 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 -1.151510 0.417199 0.306012 0.462758 0.462399 0.465317 -0.788959 0.395562 -0.809957 0.361365 0.373787 0.295039 -0.791034 0.297588 -0.793009 0.297610 -0.800167 -1.00000 -19.10562 -19.10508 -19.10432 -19.10417 -19.09911 -19.05654 -1.00467 -0.99293 -0.98922 -0.98682 -0.97758 -0.91026 -0.51779 -0.51450 -0.51161 -0.50982 -0.50774 -0.42214 -0.40189 -0.39536 -0.39238 -0.37791 -0.36058 -0.31096 -0.30925 -0.30676 -0.30360 -0.30344 -0.26920 -0.26702 0.01529 0.05722 0.06968 0.07438 0.09812 0.11111 0.12195 0.12532 0.13556 0.15298 0.15891 0.16929 0.17409 0.17883 0.18851 0.19842 0.20591 0.21510 0.21885 0.22992 0.24419 0.25285 0.26446 0.26858 0.27369 0.27608 0.28213 0.29364 0.32098 0.32896 0.37986 0.40480 0.43586 0.44903 0.47983 0.52073 0.52850 0.53385 0.54616 0.56906 0.58978 0.61718 0.62395 0.63251 0.65106 0.66914 0.91475 0.94948 0.95379 0.96461 1.00718 1.01196 1.02163 1.03165 1.03821 1.05487 1.06463 1.08509 1.09543 1.09981 1.10276 1.13806 1.14696 1.16167 1.24423 1.26118 1.27373 1.28795 1.29290 1.29586 1.34596 1.35410 1.39660 1.40657 1.42395 1.46285 1.48158 1.48497 1.51326 1.53038 1.53588 1.55685 1.57961 1.61628 1.63312 1.65410 1.67627 1.70923 1.75083 1.77643 1.77931 1.79076 1.99118 2.03114 2.05208 2.08011 2.10175 2.17581 2.30303 2.30776 2.36100 2.39502 2.47009 2.58327 2.59782 2.62379 2.65244 2.68707 2.72193 2.72992 2.75675 2.76159 2.79913 2.83637 3.01376 3.04698 3.09554 3.09757 3.11763 3.12456 3.13585 3.14314 3.15950 3.16701 3.17283 3.21092 3.27169 3.28165 3.30854 3.33035 3.33600 3.35525 3.39193 3.67535 3.71523 3.73469 3.76095 3.80413 3.90672 3.91122 3.93013 3.93783 3.95229 3.95736 4.96176 5.01513 5.03243 5.05669 5.06732 5.08963 5.11890 5.33020 5.37642 5.39069 5.40522 5.46647 5.59313 5.67597 5.69457 5.73300 5.73578 5.79548 49.89901 49.90158 49.90820 49.92793 49.94714 50.02228 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 -1.153672 0.406375 0.303715 0.440153 0.434632 0.444741 -0.799585 0.394020 -0.814176 0.386312 0.393842 0.299892 -0.777083 0.302306 -0.781726 0.305682 -0.785427 -1.00000 1.56151120e+00 -1.06659471e+00 -3.57846941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9690 -2.7110 -0.9096 4.8918 -55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446 0.2064 -5.2843 5.0778 -2.9520 -9.9442 -3.1446 33.7156 -50.1561 23.5668 5.4820 -1.6310 -20.9328 3.7357 9.4670 -10.1132 -11.9424 -584.0431 -546.1947 -401.7176 7.2856 -47.2795 -39.0335 -20.6718 -34.1401 -28.5374 -195.2266 -170.6644 -166.6771 21.8017 -2.0104 -6.5912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4024224 9.737E-9 1.868E-4 -3.8262632,9.4721595,-5.6458963,1.0514016,-3.2118468,-0.5084276 C01 [X(H11O6)] 1.3750481 1.0326629 -0.8642026 0.000014482 -0.000107188 0.000179565 0.000209919 0.000095187 -0.000258190 0.000158302 0.000008113 -0.000070544 -0.000253038 -0.000031563 -0.000273718 -0.000314899 0.000155346 -0.000237314 0.000225743 0.000170483 -0.000034109 -0.000268079 0.000136732 0.000252652 -0.000022767 0.000041848 -0.000240390 -0.000098503 0.000067774 0.000468388 0.000093655 -0.000179694 -0.000072427 0.000197989 -0.000172674 -0.000221484 0.000073811 0.000042169 0.000049849 0.000207637 0.000106057 0.000345339 -0.000075228 -0.000341844 -0.000164447 0.000301015 0.000019441 0.000091928 -0.000204869 0.000090473 0.000059937 -0.000245170 -0.000100659 0.000124966 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.282,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization acidity/ CONF5 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.2819,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; Optimization acidity/ CONF5 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/CONF5/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 2 4 5 6 7 7 7 8 9 11 12 13 15 3 4 5 6 9 17 15 13 17 8 10 11 15 10 13 17 14 16 0.9629 1.5919 1.582 1.5808 0.9804 1.8289 1.014 1.0153 1.0158 0.981 1.8811 0.9813 1.8438 0.9773 1.8389 0.9645 0.9646 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 8 8 10 2 5 5 11 4 4 8 2 2 6 1 1 1 1 1 1 7 7 7 9 13 13 13 15 15 15 17 17 17 4 5 6 5 6 6 10 11 11 10 11 14 14 8 16 16 6 12 12 117.3668 118.4923 115.398 104.8498 89.6586 106.9479 91.0821 103.2061 93.2528 104.4566 91.785 105.0295 104.7925 91.2785 104.5506 104.54 99.0884 105.7486 105.0216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A32 A33 9 1 1 1 7 7 7 9 1 1 1 7 7 7 2 4 5 6 8 10 11 2 4 5 6 8 10 11 17 15 13 17 15 9 13 17 15 13 17 15 9 13 5 2 2 10 2 1 2 5 2 2 10 2 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.8443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3832 175.4029 174.0479 171.262 174.3711 171.2906 180.0745 184.6047 174.0117 179.9119 171.5626 180.0111 187.8433 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 6 6 3 3 5 5 6 6 3 3 4 4 5 5 8 11 8 8 10 10 10 10 11 11 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 9 9 13 13 13 13 15 15 15 15 17 17 11 14 11 14 11 14 8 16 8 16 8 16 2 12 2 12 2 12 2 2 5 14 5 14 4 16 4 16 6 12 -148.6164 106.7673 -15.9658 -120.5822 77.2504 -27.3659 148.8525 -106.8695 14.8774 119.1555 -92.2197 12.0583 -176.9902 74.8817 62.6354 -45.4926 -42.3514 -150.4795 -43.052 60.1592 18.0146 122.9971 -72.9955 31.987 76.8635 -27.4661 -16.0459 -120.3754 -12.4978 95.9692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00044 0.00137 0.00178 0.00239 0.00333 0.00410 0.00532 0.00581 0.00685 0.00747 0.00861 0.00888 0.00961 0.01077 0.01166 0.01393 0.01448 0.01571 0.01687 0.01802 0.01854 0.01883 0.02015 0.02574 0.02645 0.02846 0.02876 0.02974 0.05798 0.06051 0.07006 0.07731 0.09037 0.35454 0.35688 0.36696 0.43413 0.44323 0.45648 0.47016 0.52660 0.52726 0.52810 0.52947 Angle between NR and scaled steps= 6.45 degrees. Angle between quadratic step and forces= 66.95 degrees. 1 2 3 0.05016598 0.00168553 0.00000046 0.00159987 0.00025334 0.00025334 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 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 1.81969 3.00821 2.98963 2.98725 1.85268 3.45603 1.91616 1.91865 1.91959 1.85385 3.55483 1.85436 3.48420 1.84687 3.47500 1.82260 1.82277 1.82351 2.04844 2.06808 2.01407 1.82997 1.56484 1.86659 1.58968 1.80129 1.62757 1.82311 1.60195 1.83311 1.82897 1.59311 1.82475 1.82457 1.72942 1.84566 1.83297 3.12142 3.04356 3.06136 3.03771 2.98909 3.04335 2.98958 3.14289 3.22196 3.03708 3.14005 2.99433 3.14179 3.27848 -2.59385 1.86344 -0.27866 -2.10456 1.34827 -0.47763 2.59797 -1.86522 0.25966 2.07966 -1.60954 0.21046 -3.08906 1.30693 1.09319 -0.79400 -0.73917 -2.62636 -0.75140 1.04998 0.31441 2.14671 -1.27401 0.55828 1.34152 -0.47937 -0.28005 -2.10095 -0.21813 1.67498 0.00013 0.00012 0.00012 0.00018 0.00029 -0.00007 0.00003 0.00014 0.00006 0.00015 0.00022 0.00029 -0.00000 0.00020 -0.00004 0.00004 -0.00001 -0.00000 -0.00004 -0.00003 -0.00004 -0.00002 0.00006 0.00011 0.00009 -0.00003 0.00002 -0.00016 -0.00015 0.00023 0.00009 -0.00005 0.00017 -0.00002 0.00014 0.00001 0.00000 -0.00001 -0.00010 -0.00005 -0.00011 -0.00002 0.00006 0.00004 0.00002 -0.00005 0.00017 -0.00000 0.00006 -0.00008 -0.00003 -0.00004 -0.00012 -0.00010 -0.00018 -0.00001 -0.00008 0.00001 -0.00002 0.00008 0.00004 -0.00004 -0.00007 0.00000 -0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00019 -0.00011 0.00010 0.00008 -0.00009 0.00005 -0.00013 0.00006 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00460 0.00711 0.00636 0.00118 -0.01001 -0.00031 -0.00045 -0.00080 0.00029 0.00149 0.00038 0.00204 0.00050 0.00107 0.00004 -0.00037 -0.00007 -0.01128 -0.01335 -0.00327 -0.01605 -0.00005 0.05062 0.00505 -0.00231 0.03701 -0.00277 -0.00453 0.00475 0.05226 -0.00219 0.00253 -0.01228 0.01478 0.00630 0.00118 -0.00585 -0.00023 0.00062 -0.00252 -0.00277 0.00160 0.02910 -0.00009 0.00041 0.00426 -0.00178 -0.00177 -0.02087 0.02525 -0.03303 -0.08716 -0.07600 -0.13013 -0.06873 -0.12286 0.01349 0.00023 0.05723 0.04396 0.00607 -0.00720 -0.02738 -0.03920 -0.01360 -0.02542 0.00080 -0.01102 -0.01839 -0.02042 0.06303 0.06841 0.05071 0.05609 0.00820 0.00654 -0.02956 -0.03122 0.03622 0.04393 0.00037 0.00455 0.00708 0.00637 0.00116 -0.01003 -0.00037 -0.00046 -0.00080 0.00028 0.00146 0.00051 0.00203 0.00046 0.00119 0.00004 -0.00037 -0.00007 -0.01159 -0.01374 -0.00354 -0.01663 0.00046 0.05041 0.00538 -0.00266 0.03695 -0.00299 -0.00525 0.00464 0.05237 -0.00261 0.00253 -0.01211 0.01453 0.00645 0.00107 -0.00633 -0.00036 0.00010 -0.00263 -0.00281 0.00139 0.02883 0.00040 0.00078 0.00356 -0.00180 -0.00207 -0.02070 0.02587 -0.03312 -0.08719 -0.07577 -0.12984 -0.06894 -0.12301 0.01347 0.00021 0.05701 0.04375 0.00611 -0.00715 -0.02733 -0.03933 -0.01345 -0.02545 0.00129 -0.01070 -0.01860 -0.02075 0.06273 0.06826 0.05081 0.05634 0.00814 0.00653 -0.02960 -0.03121 0.03632 0.04407 1.82006 3.01277 2.99671 2.99362 1.85384 3.44600 1.91580 1.91819 1.91879 1.85412 3.55628 1.85487 3.48623 1.84733 3.47619 1.82264 1.82241 1.82344 2.03685 2.05434 2.01053 1.81335 1.56529 1.91700 1.59506 1.79862 1.66452 1.82012 1.59670 1.83775 1.88135 1.59050 1.82729 1.81246 1.74395 1.85211 1.83404 3.11509 3.04320 3.06145 3.03508 2.98628 3.04474 3.01841 3.14329 3.22274 3.04064 3.13825 2.99226 3.12109 3.30435 -2.62697 1.77625 -0.35442 -2.23440 1.27933 -0.60064 2.61144 -1.86501 0.31667 2.12341 -1.60343 0.20331 -3.11639 1.26761 1.07974 -0.81944 -0.73788 -2.63706 -0.77000 1.02922 0.37715 2.21497 -1.22320 0.61462 1.34966 -0.47285 -0.30965 -2.13215 -0.18181 1.71905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000103 0.246535 0.050103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.410560e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 290.7913646944 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) -0.0149507829 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.312626 0.000000 0.962939 4.180877 0.000000 1.591878 3.257651 2.206947 0.000000 1.582046 3.417976 2.209883 2.515516 0.000000 1.580785 2.227879 2.175290 2.236732 2.541607 0.000000 3.593355 3.187998 4.478603 2.942382 2.948788 3.925134 0.000000 3.112154 3.120113 3.957666 2.123923 2.901367 3.498822 0.981013 0.000000 3.988665 0.980398 4.913897 3.759365 3.802826 3.128502 2.855352 3.017635 0.000000 3.673609 1.547495 4.634521 3.280709 3.316005 3.204200 1.881133 2.137931 0.977321 0.000000 3.106414 3.224723 3.956173 2.891193 2.128068 3.623888 0.981287 1.537907 3.052141 2.170500 0.000000 3.005868 2.287448 3.480273 3.043242 4.048316 1.571602 4.707968 4.194019 3.211824 3.590419 4.686084 0.000000 2.592214 3.773183 3.196761 3.314257 1.015306 3.392605 2.806894 3.080573 3.931949 3.360617 1.838890 4.837282 0.000000 3.005606 3.509977 3.638623 3.865827 1.571355 3.400150 3.193955 3.585949 3.645259 3.260558 2.284217 4.772477 0.964570 0.000000 2.600947 3.519324 3.194745 1.013990 3.325236 3.014893 2.810415 1.843760 3.846754 3.295268 3.083509 3.455826 3.972037 4.541805 0.000000 2.986898 3.134152 3.611520 1.565556 3.844977 2.887540 3.188135 2.285591 3.506156 3.155661 3.570744 2.880693 4.517714 4.931548 0.964957 0.000000 2.593252 1.828851 3.158445 3.006930 3.375556 1.015803 4.344811 3.986507 2.809119 3.187342 4.164298 0.964481 4.100540 3.924897 3.592723 3.210476 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:.4087,-1.724,.1151;1.1439,1.47,.5961;.6575,-2.6542,.1125;.2166,-1.0139,-1.2967;-.8496,-1.2817,.9659;1.5739,-.7115,.4552;-1.7776,1.0357,-.6038;-1.2058,.5626,-1.2453;.5345,2.2373,.5637;-.2816,1.8839,.1585;-1.8617,.3961,.1357;2.806,.0734,-.1245;-1.6716,-.9014,1.4248;-1.3328,-.4334,2.1972;.044,-.4639,-2.1308;.8169,.1086,-2.2079;2.2516,.0163,.6627; 1.6017591 1.4779776 1.3224028 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= 3.07D-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 -458.402422358528 -458.402422359 1 4.568511376672e+02 -1.676752777079e+03 4.707165348586e+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. 5144 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343715. 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= 2.97D+01 1.23D+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= 9.93D-01 1.44D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.14D-02 1.42D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 3.82D-05 6.40D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 6.17D-08 3.58D-05. 32 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 6.90D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.95D-14 2.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 290 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.527 -0.474 70.459 -2.082 -1.336 71.121 66.093 -0.247 64.750 -2.005 -0.866 64.720 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1308.700S Tue Jul 18 13:19:51 2023 -19.10562 -19.10508 -19.10432 -19.10417 -19.09911 -19.05654 -1.00467 -0.99293 -0.98922 -0.98682 -0.97758 -0.91026 -0.51779 -0.51450 -0.51161 -0.50982 -0.50774 -0.42214 -0.40189 -0.39536 -0.39238 -0.37791 -0.36058 -0.31096 -0.30925 -0.30676 -0.30360 -0.30344 -0.26920 -0.26702 0.01529 0.05722 0.06968 0.07438 0.09812 0.11111 0.12195 0.12532 0.13556 0.15298 0.15891 0.16929 0.17409 0.17883 0.18851 0.19842 0.20591 0.21510 0.21885 0.22992 0.24419 0.25285 0.26446 0.26858 0.27369 0.27608 0.28213 0.29364 0.32098 0.32896 0.37986 0.40480 0.43586 0.44903 0.47983 0.52073 0.52850 0.53385 0.54616 0.56906 0.58978 0.61718 0.62395 0.63251 0.65106 0.66914 0.91475 0.94948 0.95379 0.96461 1.00718 1.01196 1.02163 1.03165 1.03821 1.05487 1.06463 1.08509 1.09543 1.09981 1.10276 1.13806 1.14696 1.16167 1.24423 1.26118 1.27373 1.28795 1.29290 1.29586 1.34596 1.35410 1.39660 1.40657 1.42395 1.46285 1.48158 1.48497 1.51326 1.53038 1.53588 1.55685 1.57961 1.61628 1.63312 1.65410 1.67627 1.70923 1.75083 1.77643 1.77931 1.79076 1.99118 2.03114 2.05208 2.08011 2.10175 2.17581 2.30303 2.30776 2.36100 2.39502 2.47009 2.58327 2.59782 2.62379 2.65244 2.68707 2.72193 2.72992 2.75675 2.76159 2.79913 2.83637 3.01376 3.04698 3.09554 3.09757 3.11763 3.12456 3.13585 3.14314 3.15950 3.16701 3.17283 3.21092 3.27169 3.28165 3.30854 3.33035 3.33600 3.35525 3.39193 3.67535 3.71523 3.73469 3.76095 3.80413 3.90672 3.91122 3.93013 3.93783 3.95229 3.95736 4.96176 5.01513 5.03243 5.05669 5.06732 5.08963 5.11890 5.33020 5.37642 5.39069 5.40522 5.46647 5.59313 5.67597 5.69457 5.73300 5.73578 5.79548 49.89901 49.90158 49.90820 49.92793 49.94714 50.02228 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 -1.153672 0.406375 0.303715 0.440153 0.434632 0.444741 -0.799585 0.394020 -0.814176 0.386312 0.393842 0.299892 -0.777083 0.302306 -0.781726 0.305682 -0.785427 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.849957 -0.011723 -0.021489 -0.040145 -0.035892 -0.040794 -1.00000 1.56151068e+00 -1.06659484e+00 -3.57846870e-01 7.25272970e+01 -4.73561091e-01 7.04588311e+01 -2.08162144e+00 -1.33643863e+00 7.11211470e+01 -11.9789 -0.0009 -0.0004 0.0009 7.6774 14.9938 25.6142 33.2772 56.3482 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 22.9939 31.9596 56.0621 68.7388 97.2917 180.6326 186.2390 202.4742 218.8026 242.5367 257.6162 266.1323 270.3191 278.8100 298.5878 367.4878 417.9456 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0.000093618 -0.000179702 -0.000072448 0.000197968 -0.000172654 -0.000221473 0.000073813 0.000042147 0.000049848 0.000207687 0.000106078 0.000345366 -0.000075252 -0.000341827 -0.000164485 0.000301013 0.000019451 0.000091930 -0.000204869 0.000090473 0.000059934 -0.000245189 -0.000100642 0.000124959 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.282,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.2819,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; 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/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 290.7913646944 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) -0.0149507829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.312626 0.000000 0.962939 4.180877 0.000000 1.591878 3.257651 2.206947 0.000000 1.582046 3.417976 2.209883 2.515516 0.000000 1.580785 2.227879 2.175290 2.236732 2.541607 0.000000 3.593355 3.187998 4.478603 2.942382 2.948788 3.925134 0.000000 3.112154 3.120113 3.957666 2.123923 2.901367 3.498822 0.981013 0.000000 3.988665 0.980398 4.913897 3.759365 3.802826 3.128502 2.855352 3.017635 0.000000 3.673609 1.547495 4.634521 3.280709 3.316005 3.204200 1.881133 2.137931 0.977321 0.000000 3.106414 3.224723 3.956173 2.891193 2.128068 3.623888 0.981287 1.537907 3.052141 2.170500 0.000000 3.005868 2.287448 3.480273 3.043242 4.048316 1.571602 4.707968 4.194019 3.211824 3.590419 4.686084 0.000000 2.592214 3.773183 3.196761 3.314257 1.015306 3.392605 2.806894 3.080573 3.931949 3.360617 1.838890 4.837282 0.000000 3.005606 3.509977 3.638623 3.865827 1.571355 3.400150 3.193955 3.585949 3.645259 3.260558 2.284217 4.772477 0.964570 0.000000 2.600947 3.519324 3.194745 1.013990 3.325236 3.014893 2.810415 1.843760 3.846754 3.295268 3.083509 3.455826 3.972037 4.541805 0.000000 2.986898 3.134152 3.611520 1.565556 3.844977 2.887540 3.188135 2.285591 3.506156 3.155661 3.570744 2.880693 4.517714 4.931548 0.964957 0.000000 2.593252 1.828851 3.158445 3.006930 3.375556 1.015803 4.344811 3.986507 2.809119 3.187342 4.164298 0.964481 4.100540 3.924897 3.592723 3.210476 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:.4087,-1.724,.1151;1.1439,1.47,.5961;.6575,-2.6542,.1125;.2166,-1.0139,-1.2967;-.8496,-1.2817,.9659;1.5739,-.7115,.4552;-1.7776,1.0357,-.6038;-1.2058,.5626,-1.2453;.5345,2.2373,.5637;-.2816,1.8839,.1585;-1.8617,.3961,.1357;2.806,.0734,-.1245;-1.6716,-.9014,1.4248;-1.3328,-.4334,2.1972;.044,-.4639,-2.1308;.8169,.1086,-2.2079;2.2516,.0163,.6627; 1.6017591 1.4779776 1.3224028 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= 3.07D-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 -458.402422358534 -458.402422359 1 4.568511472566e+02 -1.676752779944e+03 4.707165281346e+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. PT40.700S Tue Jul 18 13:19:57 2023 -19.10562 -19.10508 -19.10432 -19.10417 -19.09911 -19.05654 -1.00467 -0.99293 -0.98922 -0.98682 -0.97758 -0.91026 -0.51779 -0.51450 -0.51161 -0.50982 -0.50774 -0.42214 -0.40189 -0.39536 -0.39238 -0.37791 -0.36058 -0.31096 -0.30925 -0.30676 -0.30360 -0.30344 -0.26920 -0.26702 0.01529 0.05722 0.06968 0.07438 0.09812 0.11111 0.12195 0.12532 0.13556 0.15298 0.15891 0.16929 0.17409 0.17883 0.18851 0.19841 0.20591 0.21510 0.21885 0.22992 0.24419 0.25285 0.26446 0.26858 0.27369 0.27608 0.28213 0.29364 0.32098 0.32896 0.37986 0.40480 0.43586 0.44903 0.47983 0.52073 0.52850 0.53385 0.54616 0.56906 0.58978 0.61718 0.62395 0.63251 0.65106 0.66914 0.91475 0.94948 0.95379 0.96461 1.00718 1.01196 1.02163 1.03165 1.03821 1.05487 1.06463 1.08509 1.09543 1.09981 1.10276 1.13806 1.14696 1.16167 1.24423 1.26118 1.27373 1.28795 1.29290 1.29586 1.34596 1.35410 1.39660 1.40657 1.42395 1.46285 1.48158 1.48497 1.51326 1.53038 1.53588 1.55685 1.57961 1.61628 1.63312 1.65410 1.67627 1.70923 1.75083 1.77643 1.77931 1.79076 1.99118 2.03114 2.05208 2.08011 2.10175 2.17581 2.30303 2.30776 2.36100 2.39502 2.47009 2.58327 2.59782 2.62379 2.65244 2.68707 2.72193 2.72992 2.75675 2.76159 2.79913 2.83637 3.01376 3.04698 3.09554 3.09757 3.11763 3.12456 3.13585 3.14314 3.15950 3.16701 3.17283 3.21092 3.27169 3.28165 3.30854 3.33035 3.33600 3.35525 3.39193 3.67535 3.71523 3.73469 3.76095 3.80413 3.90672 3.91122 3.93013 3.93783 3.95229 3.95736 4.96176 5.01513 5.03243 5.05669 5.06732 5.08963 5.11890 5.33020 5.37642 5.39069 5.40522 5.46647 5.59313 5.67597 5.69457 5.73300 5.73578 5.79548 49.89901 49.90158 49.90820 49.92793 49.94714 50.02228 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 -1.153672 0.406375 0.303715 0.440153 0.434632 0.444741 -0.799586 0.394020 -0.814175 0.386312 0.393842 0.299892 -0.777083 0.302306 -0.781726 0.305682 -0.785427 -1.00000 3.9690 -2.7110 -0.9096 4.8918 -55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446 0.2064 -5.2843 5.0779 -2.9520 -9.9442 -3.1446 33.7156 -50.1561 23.5668 5.4820 -1.6310 -20.9328 3.7357 9.4670 -10.1132 -11.9424 -584.0430 -546.1946 -401.7176 7.2856 -47.2795 -39.0335 -20.6718 -34.1401 -28.5374 -195.2266 -170.6644 -166.6771 21.8017 -2.0104 -6.5912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024224 RMSD=3.319e-09 Dipole=1.3750482,1.0326629,-0.8642026 Quadrupole=-3.8262644,9.4721595,-5.6458951,1.0514011,-3.2118471,-0.5084281 PG=C01 [X(H11O6)] 0 0.7753489661 -0.1148276681 -1.5128242393 0 0.8068892031 0.2449780117 1.7800527622 0 1.2167012361 -0.0802200038 -2.3679623487 0 -0.2819502275 1.0300712298 -1.1881699215 0 0.0600364828 -1.460019036 -1.086609982 0 1.6472387699 0.3539681548 -0.2803792417 0 -2.094053209 -0.4076558734 0.6303002203 0 -1.8288934671 0.3847028865 0.1162522312 0 0.0929788912 0.0238975117 2.4145885604 0 -0.6935906648 -0.1262223234 1.8542948612 0 -1.6236455927 -1.1383327679 0.1745028147 0 2.1647339449 1.5967746158 0.5305237575 0 -0.4799018115 -2.2481677026 -0.7429025328 0 0.0714930457 -2.6510656263 -0.0617032606 0 -0.9886889682 1.6887542662 -0.880219392 0 -0.5388629918 2.2397354741 -0.2281310781 0 2.1236246771 0.6340613707 0.5719472277 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.2819,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; 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/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 290.7913646944 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) -0.0149507829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.312626 0.000000 0.962939 4.180877 0.000000 1.591878 3.257651 2.206947 0.000000 1.582046 3.417976 2.209883 2.515516 0.000000 1.580785 2.227879 2.175290 2.236732 2.541607 0.000000 3.593355 3.187998 4.478603 2.942382 2.948788 3.925134 0.000000 3.112154 3.120113 3.957666 2.123923 2.901367 3.498822 0.981013 0.000000 3.988665 0.980398 4.913897 3.759365 3.802826 3.128502 2.855352 3.017635 0.000000 3.673609 1.547495 4.634521 3.280709 3.316005 3.204200 1.881133 2.137931 0.977321 0.000000 3.106414 3.224723 3.956173 2.891193 2.128068 3.623888 0.981287 1.537907 3.052141 2.170500 0.000000 3.005868 2.287448 3.480273 3.043242 4.048316 1.571602 4.707968 4.194019 3.211824 3.590419 4.686084 0.000000 2.592214 3.773183 3.196761 3.314257 1.015306 3.392605 2.806894 3.080573 3.931949 3.360617 1.838890 4.837282 0.000000 3.005606 3.509977 3.638623 3.865827 1.571355 3.400150 3.193955 3.585949 3.645259 3.260558 2.284217 4.772477 0.964570 0.000000 2.600947 3.519324 3.194745 1.013990 3.325236 3.014893 2.810415 1.843760 3.846754 3.295268 3.083509 3.455826 3.972037 4.541805 0.000000 2.986898 3.134152 3.611520 1.565556 3.844977 2.887540 3.188135 2.285591 3.506156 3.155661 3.570744 2.880693 4.517714 4.931548 0.964957 0.000000 2.593252 1.828851 3.158445 3.006930 3.375556 1.015803 4.344811 3.986507 2.809119 3.187342 4.164298 0.964481 4.100540 3.924897 3.592723 3.210476 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:.4087,-1.724,.1151;1.1439,1.47,.5961;.6575,-2.6542,.1125;.2166,-1.0139,-1.2967;-.8496,-1.2817,.9659;1.5739,-.7115,.4552;-1.7776,1.0357,-.6038;-1.2058,.5626,-1.2453;.5345,2.2373,.5637;-.2816,1.8839,.1585;-1.8617,.3961,.1357;2.806,.0734,-.1245;-1.6716,-.9014,1.4248;-1.3328,-.4334,2.1972;.044,-.4639,-2.1308;.8169,.1086,-2.2079;2.2516,.0163,.6627; 1.6017591 1.4779776 1.3224028 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= 3.07D-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 -458.402422358534 -458.402422359 1 4.568511472566e+02 -1.676752779944e+03 4.707165281346e+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. PT282.900S Tue Jul 18 13:20:37 2023 -19.10562 -19.10508 -19.10432 -19.10417 -19.09911 -19.05654 -1.00467 -0.99293 -0.98922 -0.98682 -0.97758 -0.91026 -0.51779 -0.51450 -0.51161 -0.50982 -0.50774 -0.42214 -0.40189 -0.39536 -0.39238 -0.37791 -0.36058 -0.31096 -0.30925 -0.30676 -0.30360 -0.30344 -0.26920 -0.26702 0.01529 0.05722 0.06968 0.07438 0.09812 0.11111 0.12195 0.12532 0.13556 0.15298 0.15891 0.16929 0.17409 0.17883 0.18851 0.19841 0.20591 0.21510 0.21885 0.22992 0.24419 0.25285 0.26446 0.26858 0.27369 0.27608 0.28213 0.29364 0.32098 0.32896 0.37986 0.40480 0.43586 0.44903 0.47983 0.52073 0.52850 0.53385 0.54616 0.56906 0.58978 0.61718 0.62395 0.63251 0.65106 0.66914 0.91475 0.94948 0.95379 0.96461 1.00718 1.01196 1.02163 1.03165 1.03821 1.05487 1.06463 1.08509 1.09543 1.09981 1.10276 1.13806 1.14696 1.16167 1.24423 1.26118 1.27373 1.28795 1.29290 1.29586 1.34596 1.35410 1.39660 1.40657 1.42395 1.46285 1.48158 1.48497 1.51326 1.53038 1.53588 1.55685 1.57961 1.61628 1.63312 1.65410 1.67627 1.70923 1.75083 1.77643 1.77931 1.79076 1.99118 2.03114 2.05208 2.08011 2.10175 2.17581 2.30303 2.30776 2.36100 2.39502 2.47009 2.58327 2.59782 2.62379 2.65244 2.68707 2.72193 2.72992 2.75675 2.76159 2.79913 2.83637 3.01376 3.04698 3.09554 3.09757 3.11763 3.12456 3.13585 3.14314 3.15950 3.16701 3.17283 3.21092 3.27169 3.28165 3.30854 3.33035 3.33600 3.35525 3.39193 3.67535 3.71523 3.73469 3.76095 3.80413 3.90672 3.91122 3.93013 3.93783 3.95229 3.95736 4.96176 5.01513 5.03243 5.05669 5.06732 5.08963 5.11890 5.33020 5.37642 5.39069 5.40522 5.46647 5.59313 5.67597 5.69457 5.73300 5.73578 5.79548 49.89901 49.90158 49.90820 49.92793 49.94714 50.02228 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 -1.153672 0.406375 0.303715 0.440153 0.434632 0.444741 -0.799586 0.394020 -0.814175 0.386312 0.393842 0.299892 -0.777083 0.302306 -0.781726 0.305682 -0.785427 -1.00000 3.9690 -2.7110 -0.9096 4.8918 -55.9426 -61.4333 -51.0711 -2.9520 -9.9442 -3.1446 0.2064 -5.2843 5.0779 -2.9520 -9.9442 -3.1446 33.7156 -50.1561 23.5668 5.4820 -1.6310 -20.9328 3.7357 9.4670 -10.1132 -11.9424 -584.0430 -546.1946 -401.7176 7.2856 -47.2795 -39.0335 -20.6718 -34.1401 -28.5374 -195.2266 -170.6644 -166.6771 21.8017 -2.0104 -6.5912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4024224 RMSD=3.320e-09 Dipole=1.3750482,1.0326629,-0.8642026 Quadrupole=-3.8262644,9.4721595,-5.6458951,1.0514011,-3.2118471,-0.5084281 PG=C01 [X(H11O6)] 0 0.7753489661 -0.1148276681 -1.5128242393 0 0.8068892031 0.2449780117 1.7800527622 0 1.2167012361 -0.0802200038 -2.3679623487 0 -0.2819502275 1.0300712298 -1.1881699215 0 0.0600364828 -1.460019036 -1.086609982 0 1.6472387699 0.3539681548 -0.2803792417 0 -2.094053209 -0.4076558734 0.6303002203 0 -1.8288934671 0.3847028865 0.1162522312 0 0.0929788912 0.0238975117 2.4145885604 0 -0.6935906648 -0.1262223234 1.8542948612 0 -1.6236455927 -1.1383327679 0.1745028147 0 2.1647339449 1.5967746158 0.5305237575 0 -0.4799018115 -2.2481677026 -0.7429025328 0 0.0714930457 -2.6510656263 -0.0617032606 0 -0.9886889682 1.6887542662 -0.880219392 0 -0.5388629918 2.2397354741 -0.2281310781 0 2.1236246771 0.6340613707 0.5719472277 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:.7753,-.1148,-1.5128;.8069,.245,1.7801;1.2167,-.0802,-2.368;-.2819,1.0301,-1.1882;.06,-1.46,-1.0866;1.6472,.354,-.2804;-2.0941,-.4077,.6303;-1.8289,.3847,.1163;.093,.0239,2.4146;-.6936,-.1262,1.8543;-1.6236,-1.1383,.1745;2.1647,1.5968,.5305;-.4799,-2.2482,-.7429;.0715,-2.6511,-.0617;-.9887,1.6888,-.8802;-.5389,2.2397,-.2281;2.1236,.6341,.5719; 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/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 290.7913646944 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) -0.0149507829 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.312626 0.000000 0.962939 4.180877 0.000000 1.591878 3.257651 2.206947 0.000000 1.582046 3.417976 2.209883 2.515516 0.000000 1.580785 2.227879 2.175290 2.236732 2.541607 0.000000 3.593355 3.187998 4.478603 2.942382 2.948788 3.925134 0.000000 3.112154 3.120113 3.957666 2.123923 2.901367 3.498822 0.981013 0.000000 3.988665 0.980398 4.913897 3.759365 3.802826 3.128502 2.855352 3.017635 0.000000 3.673609 1.547495 4.634521 3.280709 3.316005 3.204200 1.881133 2.137931 0.977321 0.000000 3.106414 3.224723 3.956173 2.891193 2.128068 3.623888 0.981287 1.537907 3.052141 2.170500 0.000000 3.005868 2.287448 3.480273 3.043242 4.048316 1.571602 4.707968 4.194019 3.211824 3.590419 4.686084 0.000000 2.592214 3.773183 3.196761 3.314257 1.015306 3.392605 2.806894 3.080573 3.931949 3.360617 1.838890 4.837282 0.000000 3.005606 3.509977 3.638623 3.865827 1.571355 3.400150 3.193955 3.585949 3.645259 3.260558 2.284217 4.772477 0.964570 0.000000 2.600947 3.519324 3.194745 1.013990 3.325236 3.014893 2.810415 1.843760 3.846754 3.295268 3.083509 3.455826 3.972037 4.541805 0.000000 2.986898 3.134152 3.611520 1.565556 3.844977 2.887540 3.188135 2.285591 3.506156 3.155661 3.570744 2.880693 4.517714 4.931548 0.964957 0.000000 2.593252 1.828851 3.158445 3.006930 3.375556 1.015803 4.344811 3.986507 2.809119 3.187342 4.164298 0.964481 4.100540 3.924897 3.592723 3.210476 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:.4087,-1.724,.1151;1.1439,1.47,.5961;.6575,-2.6542,.1125;.2166,-1.0139,-1.2967;-.8496,-1.2817,.9659;1.5739,-.7115,.4552;-1.7776,1.0357,-.6038;-1.2058,.5626,-1.2453;.5345,2.2373,.5637;-.2816,1.8839,.1585;-1.8617,.3961,.1357;2.806,.0734,-.1245;-1.6716,-.9014,1.4248;-1.3328,-.4334,2.1972;.044,-.4639,-2.1308;.8169,.1086,-2.2079;2.2516,.0163,.6627; 1.6017591 1.4779776 1.3224028 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 333 RedAO= T EigKep= 2.07D-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 -458.406530723802 -458.418292871073 -0.011762147270 -458.418353982209 -0.000061111137 -458.418367279903 -0.000013297693 -458.418374352799 -0.000007072896 -458.418374403629 -0.000000050830 -458.418374407425 -0.000000003796 -458.418374408033 -0.000000000607 -458.418374408057 -0.000000000024 -458.418374408 9 4.568046010496e+02 -1.676928877691e+03 4.709232200387e+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. PT459.100S Tue Jul 18 13:21:34 2023 -19.10533 -19.10477 -19.10404 -19.10396 -19.09899 -19.05631 -1.00334 -0.99171 -0.98795 -0.98557 -0.97628 -0.90949 -0.51648 -0.51311 -0.51036 -0.50853 -0.50647 -0.42178 -0.40198 -0.39556 -0.39260 -0.37808 -0.36043 -0.31110 -0.30950 -0.30688 -0.30386 -0.30353 -0.26911 -0.26675 0.01448 0.05580 0.06790 0.07278 0.09671 0.10926 0.12136 0.12434 0.13396 0.15195 0.15710 0.16748 0.17242 0.17654 0.18618 0.19612 0.20166 0.21207 0.21620 0.22660 0.23790 0.25027 0.26154 0.26422 0.26845 0.27386 0.27837 0.29023 0.31662 0.32580 0.36235 0.38173 0.40927 0.43308 0.45673 0.49074 0.50165 0.51054 0.52359 0.52905 0.54940 0.56196 0.57090 0.58719 0.59731 0.59920 0.61148 0.62383 0.64931 0.65725 0.67142 0.70277 0.71809 0.73058 0.74195 0.75568 0.77076 0.78031 0.79874 0.81718 0.83818 0.85962 0.87173 0.88620 0.89431 0.90223 0.93072 0.93643 0.94415 0.94883 0.96182 0.96862 0.98460 0.99792 1.00861 1.01276 1.01823 1.03500 1.04161 1.05115 1.05308 1.06558 1.07923 1.08727 1.10158 1.12088 1.14765 1.16486 1.17754 1.17927 1.19036 1.20688 1.21842 1.22814 1.23898 1.26013 1.30781 1.31425 1.33819 1.36737 1.37532 1.38139 1.40006 1.42691 1.46336 1.47943 1.48962 1.51757 1.52869 1.55332 1.58022 1.58373 1.60263 1.60756 1.64935 1.65786 1.67512 1.69844 1.71701 1.71998 1.76455 1.87315 1.91341 1.93363 2.00874 2.03491 2.17206 2.20205 2.22385 2.26210 2.29199 2.37012 2.48058 2.71255 2.72044 2.72685 2.76740 2.77196 2.77961 2.82792 2.84491 2.88229 2.91297 2.93921 3.10332 3.11518 3.14016 3.16555 3.17143 3.20502 3.22132 3.25581 3.27174 3.29180 3.29941 3.32091 3.35583 3.37877 3.39402 3.41307 3.42012 3.45147 3.45908 3.46599 3.49049 3.49263 3.50953 3.54681 3.55294 3.55996 3.59075 3.62003 3.67755 3.70251 3.80062 3.87935 3.90900 3.95460 3.96897 4.03303 4.05492 4.06928 4.10069 4.12019 4.13843 4.15549 4.16651 4.18644 4.20760 4.24532 4.27097 4.28545 4.34679 4.35616 4.38403 4.40205 4.65812 4.67600 4.67907 4.75879 4.78073 4.79079 4.88655 4.90296 4.92600 4.94425 4.95258 5.01340 5.02321 5.03067 5.03852 5.06714 5.07101 5.13743 5.15326 5.17180 5.20777 5.21596 5.23048 5.24233 5.25088 5.26567 5.28564 5.30883 5.31541 5.32337 5.33384 5.34855 5.35957 5.37046 5.38807 5.41621 5.43051 5.44749 5.47087 5.48067 5.51695 5.53278 5.56951 5.59333 5.59862 5.60760 5.61755 5.62445 5.63533 5.64003 5.64985 5.68582 5.72018 5.73149 5.77795 5.85428 5.90284 5.91457 5.93937 5.98103 6.85063 6.88244 6.90926 6.97279 6.99694 7.00014 7.02273 7.06080 7.07653 7.10143 7.17331 14.34580 14.35804 14.36968 14.38104 14.38324 14.38719 14.38973 14.39995 14.40321 14.40575 14.42836 14.45285 14.45681 14.46317 14.47541 14.48081 14.49195 14.54830 14.60336 14.66215 14.67892 14.68743 14.68903 14.71956 14.94650 15.04291 15.04623 15.05327 15.09077 15.09278 50.03304 50.04393 50.05015 50.05276 50.07251 50.13849 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 -1.180736 0.445500 0.262818 0.538125 0.543338 0.546530 -0.852907 0.422064 -0.886878 0.430676 0.424485 0.279403 -0.853231 0.281209 -0.839587 0.282368 -0.843178 -1.00000 3.7140 -2.4585 -0.8724 4.5386 -55.1301 -60.4959 -50.4966 -2.7204 -9.4439 -2.9367 0.2441 -5.1217 4.8776 -2.7204 -9.4439 -2.9367 31.8276 -47.0334 22.3408 4.9549 -0.9622 -19.8585 3.4945 9.5447 -9.6541 -11.3970 -576.7481 -536.5605 -396.7813 8.0044 -45.8678 -37.3900 -18.7489 -31.7188 -26.6628 -192.6741 -168.2575 -165.2558 20.5321 -1.2605 -5.9264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF5 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4183744 RMSD=5.385e-09 Dipole=1.2745626,0.9766853,-0.7810054 Quadrupole=-3.6396057,9.0342832,-5.3946775,1.0064126,-2.9598141,-0.4908598 PG=C01 [X(H11O6)] 0 0.7753489661 -0.1148276681 -1.5128242393 0 0.8068892031 0.2449780117 1.7800527622 0 1.2167012361 -0.0802200038 -2.3679623487 0 -0.2819502275 1.0300712298 -1.1881699215 0 0.0600364828 -1.460019036 -1.086609982 0 1.6472387699 0.3539681548 -0.2803792417 0 -2.094053209 -0.4076558734 0.6303002203 0 -1.8288934671 0.3847028865 0.1162522312 0 0.0929788912 0.0238975117 2.4145885604 0 -0.6935906648 -0.1262223234 1.8542948612 0 -1.6236455927 -1.1383327679 0.1745028147 0 2.1647339449 1.5967746158 0.5305237575 0 -0.4799018115 -2.2481677026 -0.7429025328 0 0.0714930457 -2.6510656263 -0.0617032606 0 -0.9886889682 1.6887542662 -0.880219392 0 -0.5388629918 2.2397354741 -0.2281310781 0 2.1236246771 0.6340613707 0.5719472277