Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF34 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:-1.0471,-.4707,.0919;.1952,-1.0898,1.1101;-1.8736,-.7665,.4854;-1.4926,.2983,-1.3108;-.5399,-1.7006,-.8961;1.2259,1.5974,1.1978;-.481,1.8621,1.0094;-.7396,.9422,.6694;.9639,-1.3592,1.6671;1.5055,-.5598,1.681;-.5502,2.428,.2349;2.4188,1.0597,.4045;-.1884,-2.4281,-1.4742;.6716,-2.6233,-1.0945;-1.714,.7532,-2.166;-1.149,.3175,-2.8086;2.1755,1.3514,1.2866; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187273/Gau-20732.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187273/" 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/ CONF34 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 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 17 14 16 1.7215 0.962 1.6605 1.6572 1.5571 0.9867 0.9937 0.9935 1.7376 0.985 1.0142 0.9617 0.9657 0.9604 0.9601 0.9602 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 2 2 2 2 3 3 3 4 4 5 6 6 8 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 15 17 3 4 5 8 4 5 8 5 8 8 8 11 11 10 14 16 12 105.5124 149.2926 82.229 87.9619 104.922 106.1761 107.2834 85.5387 86.9069 146.5252 98.5405 104.3386 104.2032 102.6541 103.6257 103.7201 103.7268 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 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 7 1 1 1 1 7 1 2 4 5 6 8 2 4 5 6 8 9 15 13 17 7 9 15 13 17 7 6 11 16 2 10 6 11 16 2 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.2328 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 179.8553 180.7416 174.3125 178.1187 182.1539 177.167 177.1305 179.0117 176.5692 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 4 4 5 5 3 4 5 8 2 3 4 8 2 3 5 8 8 11 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 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 6 11 6 11 6 11 6 11 10 10 10 10 14 14 14 14 16 16 16 16 12 12 33.9788 140.4874 139.5194 -113.972 -115.8765 -9.3679 -38.6617 67.8469 -136.5615 48.7019 118.6661 -29.6037 -17.5226 -121.199 134.4174 55.8849 43.5347 -128.2228 -22.819 124.6706 56.0341 -50.6366 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 304 204 278.3933751215 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.71D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 26 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00053 0.00180 0.00223 0.00504 0.00755 0.01014 0.01330 0.01439 0.01490 0.01918 0.02198 0.02594 0.02726 0.03310 0.03865 0.04169 0.04748 0.04845 0.06330 0.07230 0.07471 0.07947 0.08121 0.08600 0.09888 0.10373 0.11388 0.13992 0.15574 0.16079 0.16234 0.19229 0.43404 0.46139 0.48397 0.49854 0.50259 0.52662 0.55040 0.55225 0.55403 0.55448 0.55797 0.78329 -7.52688998e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.25023 1.82232 3.15135 3.15187 3.04588 1.87775 1.89064 1.89001 3.32062 1.86524 1.91108 1.82286 1.84085 1.82302 1.82170 1.82186 1.89686 2.50158 1.43559 1.51404 1.88156 1.87753 1.88576 1.45762 1.49199 2.51987 1.80495 1.96666 1.83621 1.80931 1.82538 1.82562 1.83310 3.09875 3.10661 3.11066 3.01434 3.09929 3.17716 3.11633 3.12165 3.22286 3.12688 0.24629 2.30454 2.13699 -2.08795 -2.27085 -0.21260 -0.99103 1.06721 -2.08089 1.14824 2.35205 -0.20049 0.12161 -1.75094 2.67434 1.41405 1.26067 -1.79374 0.06473 2.61660 1.67991 -0.29057 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00028 -0.00000 -0.00083 -0.00020 0.00008 0.00002 0.00013 0.00004 -0.00031 0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00004 0.00000 0.00007 -0.00007 -0.00006 -0.00004 0.00005 -0.00026 0.00026 -0.00002 -0.00034 -0.00038 -0.00017 0.00001 -0.00005 -0.00001 0.00004 0.00017 -0.00010 -0.00000 0.00024 0.00024 -0.00005 -0.00012 0.00011 -0.00002 0.00010 0.00010 -0.00048 0.00015 -0.00044 0.00015 -0.00043 -0.00003 -0.00061 -0.00012 0.00033 -0.00010 -0.00007 -0.00062 -0.00070 -0.00055 -0.00061 -0.00033 0.00000 -0.00012 -0.00012 0.00031 0.00085 0.00026 0.00000 0.00032 0.00051 -0.00001 -0.00004 -0.00004 -0.00008 -0.00007 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00004 -0.00004 0.00005 0.00005 -0.00001 -0.00004 0.00007 -0.00007 0.00005 0.00019 -0.00033 0.00001 0.00000 0.00004 0.00000 -0.00003 -0.00020 -0.00001 -0.00005 -0.00009 -0.00014 -0.00001 0.00009 -0.00009 0.00005 0.00010 0.00002 -0.00026 0.00001 -0.00027 0.00006 -0.00022 0.00014 -0.00014 0.00005 -0.00012 0.00006 -0.00000 0.00005 0.00007 0.00000 0.00006 0.00016 0.00008 0.00009 0.00014 -0.00018 -0.00016 -0.00002 -0.00000 -0.00051 0.00030 0.00008 -0.00001 0.00008 -0.00004 -0.00038 0.00005 0.00003 0.00002 -0.00004 -0.00000 0.00000 0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 -0.00005 0.00001 -0.00020 0.00019 0.00004 -0.00015 -0.00071 -0.00016 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00011 -0.00005 0.00016 0.00010 -0.00007 -0.00003 0.00003 0.00003 0.00020 0.00012 -0.00075 0.00016 -0.00071 0.00021 -0.00065 0.00011 -0.00075 -0.00007 0.00021 -0.00004 -0.00007 -0.00057 -0.00063 -0.00055 -0.00056 -0.00018 0.00008 -0.00003 0.00002 0.00014 0.00068 3.25021 1.82232 3.15084 3.15218 3.04596 1.87773 1.89072 1.88996 3.32024 1.86528 1.91111 1.82288 1.84082 1.82301 1.82170 1.82186 1.89690 2.50154 1.43562 1.51402 1.88154 1.87748 1.88577 1.45742 1.49218 2.51991 1.80480 1.96595 1.83605 1.80932 1.82536 1.82561 1.83311 3.09872 3.10650 3.11061 3.01450 3.09939 3.17709 3.11629 3.12168 3.22289 3.12708 0.24641 2.30379 2.13715 -2.08866 -2.27064 -0.21326 -0.99092 1.06646 -2.08096 1.14845 2.35201 -0.20057 0.12104 -1.75157 2.67379 1.41349 1.26050 -1.79366 0.06471 2.61662 1.68005 -0.28989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.001141 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.063618e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 17 14 16 1.7199 0.9643 1.6676 1.6679 1.6118 0.9937 1.0005 1.0001 1.7572 0.987 1.0113 0.9646 0.9741 0.9647 0.964 0.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 2 2 3 3 3 4 4 5 6 6 8 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 15 17 3 4 5 8 4 5 8 5 8 8 8 11 11 10 14 16 12 108.6823 143.33 82.2532 86.7482 107.8053 107.5747 108.0461 83.5153 85.4845 144.3781 103.416 112.6815 105.2069 103.6658 104.5864 104.6005 105.0288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A18 A19 A20 A21 A22 A23 A24 A25 A26 1 1 1 7 1 1 1 1 7 2 4 5 6 8 2 4 5 6 9 15 13 17 7 9 15 13 17 6 11 16 2 10 6 11 16 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.5451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.9955 178.2277 172.7089 177.5761 182.0379 178.5523 178.8576 184.6561 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 2 2 3 3 4 4 5 5 3 4 5 8 2 3 4 8 2 3 5 8 8 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 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 6 11 6 11 6 11 6 11 10 10 10 10 14 14 14 14 16 16 16 16 12 14.1114 132.0403 122.4404 -119.6307 -130.1101 -12.1812 -56.782 61.1469 -119.226 65.7895 134.7627 -11.4873 6.968 -100.3213 153.2287 81.0191 72.2313 -102.7736 3.709 149.9202 96.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0137441640 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:-1.0471,-.4707,.0919;.1952,-1.0898,1.1101;-1.8736,-.7665,.4854;-1.4926,.2983,-1.3108;-.5399,-1.7006,-.8961;1.2259,1.5974,1.1978;-.4811,1.8621,1.0094;-.7395,.9422,.6694;.9639,-1.3592,1.6671;1.5055,-.5598,1.681;-.5502,2.428,.2349;2.4188,1.0597,.4045;-.1884,-2.4281,-1.4742;.6716,-2.6233,-1.0945;-1.714,.7532,-2.166;-1.1491,.3175,-2.8086;2.1755,1.3514,1.2866; 0.000000 1.721505 0.000000 0.962004 2.185147 0.000000 1.660521 3.261360 2.122609 0.000000 1.657182 2.222237 2.135409 2.252883 0.000000 3.265979 2.879403 3.962664 3.920571 4.287092 0.000000 2.569884 3.030121 3.020568 2.975223 4.040755 1.737639 0.000000 1.557059 2.279771 2.059110 2.214212 3.078204 2.138104 1.014224 0.000000 2.704629 0.986743 3.130361 4.201137 2.991314 3.004979 3.591292 3.032116 0.000000 3.008177 1.524355 3.590344 4.321538 3.482309 2.228199 3.203619 2.884386 0.965669 0.000000 2.944463 3.700954 3.466912 2.795124 4.280769 2.184490 0.961716 1.559551 4.322821 3.904397 0.000000 3.801658 3.172183 4.665479 4.338310 4.250260 1.530170 3.069044 3.171621 3.092233 2.255307 3.273567 0.000000 2.649846 2.935476 3.072619 3.026695 0.993464 5.034293 4.965884 4.032105 3.512616 4.039222 5.160772 4.742523 0.000000 2.999207 2.727395 3.524428 3.642286 1.535662 4.834837 5.086640 4.220834 3.051202 3.557634 5.364297 4.343277 0.960140 0.000000 2.653466 4.216048 3.060288 0.993676 3.002126 4.546530 3.582317 3.004113 5.130913 5.185429 3.150153 4.876615 3.595371 4.270837 0.000000 3.007452 4.375424 3.542733 1.536865 2.846368 4.830133 4.172465 3.557324 5.225722 5.288967 3.751771 4.858463 3.200249 3.860219 0.960192 0.000000 3.890117 3.148417 4.639332 4.616331 4.631687 0.984957 2.719409 3.007678 2.993359 2.063319 3.113675 0.960390 5.243543 4.871302 5.235131 5.375189 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:-.716,-.0109,-.8232;.4545,1.2472,-.7197;-1.0262,.0005,-1.7338;-1.6473,-1.1602,-.0687;-1.6441,1.0918,-.0054;2.217,-.7205,.426;1.2274,-1.6814,-.6309;.4566,-1.0324,-.7468;1.174,1.9093,-.587;1.8225,1.4159,-.0688;.8719,-2.371,-.0627;2.1032,.0789,1.7257;-2.1595,1.766,.5112;-1.4838,2.3628,.8415;-2.1925,-1.8282,.4252;-2.5118,-1.3417,1.1889;2.7151,-.1012,1.0077; 1.7835851 1.2379015 0.8703397 -19.11298 -19.10503 -19.10115 -19.10084 -19.09688 -19.06008 -1.00832 -0.99423 -0.98971 -0.98767 -0.98537 -0.91604 -0.52172 -0.51566 -0.51202 -0.50839 -0.50116 -0.42305 -0.40368 -0.39357 -0.39202 -0.38285 -0.36484 -0.31370 -0.30850 -0.30715 -0.30632 -0.30348 -0.27067 -0.27005 0.01383 0.05407 0.06065 0.07769 0.09450 0.10500 0.11921 0.12700 0.13204 0.14998 0.15612 0.16298 0.16814 0.17621 0.17836 0.18275 0.20010 0.21089 0.22444 0.23155 0.23447 0.24465 0.25165 0.25215 0.25845 0.27087 0.29478 0.31185 0.32002 0.32083 0.32852 0.34354 0.36984 0.43647 0.47584 0.50936 0.52498 0.53620 0.54434 0.55425 0.58894 0.60676 0.61706 0.62334 0.64071 0.66009 0.93540 0.95371 0.96187 0.96440 0.96963 0.99247 1.00405 1.00583 1.01405 1.02109 1.04422 1.05641 1.06997 1.07894 1.09000 1.11688 1.21489 1.21852 1.23061 1.25596 1.28667 1.30471 1.31039 1.31317 1.32013 1.33351 1.35532 1.39361 1.42332 1.43478 1.46519 1.48121 1.49668 1.51342 1.52469 1.53106 1.56347 1.56998 1.60109 1.63278 1.64721 1.69688 1.73908 1.76933 1.77422 1.80460 1.85743 2.04921 2.06068 2.07569 2.08739 2.08975 2.23735 2.37404 2.45858 2.46237 2.50035 2.52839 2.56498 2.57402 2.61081 2.65450 2.70500 2.74207 2.76149 2.78846 2.82495 2.87749 2.92515 3.07505 3.09834 3.11085 3.11526 3.12568 3.14107 3.14702 3.14769 3.16082 3.17148 3.20466 3.21282 3.25878 3.31880 3.34405 3.34618 3.35903 3.38706 3.67139 3.70303 3.71269 3.72251 3.78834 3.90484 3.91960 3.93092 3.94249 3.96655 3.99701 4.96295 4.96570 4.97888 5.01380 5.03452 5.19755 5.23351 5.33639 5.35485 5.35927 5.39979 5.43926 5.61056 5.65719 5.68589 5.70454 5.73318 5.76199 49.88986 49.89421 49.91489 49.92614 49.94147 50.03212 1-A. 0.2388 -1.5025 3.0795 3.4348 -78.6817 -62.9885 -40.0765 -2.4814 3.5910 1.0923 -18.0995 -2.4063 20.5057 -2.4814 3.5910 1.0923 -7.3066 -8.7871 7.7408 18.1552 -3.0201 -6.8870 -10.8514 0.2280 17.0117 4.8105 -1191.8111 -665.4592 -149.5908 34.3184 -43.3432 -66.7464 25.3569 18.0852 0.0025 -358.9279 -180.9575 -138.5616 -10.5094 24.2628 10.6781 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; 0.000000 1.719947 0.000000 0.964332 2.225021 0.000000 1.667624 3.215638 2.166654 0.000000 1.667900 2.228616 2.164057 2.221396 0.000000 3.443814 2.890037 4.039908 4.198821 4.561201 0.000000 2.622488 3.030153 3.070807 3.007652 4.087879 1.757194 0.000000 1.611812 2.289465 2.119168 2.226135 3.122566 2.221502 1.011298 0.000000 2.712633 0.993660 3.171148 4.159206 2.990884 2.962596 3.607090 3.056488 0.000000 3.067713 1.547151 3.617398 4.369411 3.623046 2.147911 3.175966 2.889026 0.974136 0.000000 3.029442 3.681065 3.567935 2.874912 4.339154 2.307692 0.964617 1.570023 4.300401 3.868656 0.000000 4.490283 3.594213 5.223061 5.161965 5.197395 1.548776 3.185766 3.543164 3.329607 2.410993 3.476992 0.000000 2.667628 2.981298 3.106517 2.964738 1.000149 5.363220 5.018534 4.080619 3.555234 4.249551 5.208241 5.803517 0.000000 3.065872 2.812436 3.520191 3.703429 1.554096 5.337147 5.292846 4.395249 3.129548 3.897121 5.587734 5.606439 0.964001 0.000000 2.667531 4.166952 3.112139 1.000483 2.988520 4.845873 3.583346 2.988587 5.080510 5.232017 3.192033 5.729421 3.538419 4.359275 0.000000 3.063769 4.441637 3.533711 1.554579 2.833946 5.458953 4.378971 3.703291 5.314200 5.572647 4.021765 6.180350 3.116600 3.999755 0.964087 0.000000 4.092016 3.143064 4.697927 4.983708 5.003886 0.987040 2.737091 3.094679 2.890161 1.931352 3.269851 0.964698 5.712120 5.523579 5.659953 6.186552 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:-.755,-.0221,-.8077;.4069,1.2152,-.5293;-.9839,-.0258,-1.7445;-1.7125,-1.1541,-.0443;-1.7639,1.0667,-.047;2.4432,-.6613,.2981;1.2213,-1.7014,-.418;.446,-1.0733,-.583;1.0946,1.9023,-.3236;1.8449,1.3823,.0165;.8853,-2.3609,.2006;3.0583,-.0134,1.5633;-2.3722,1.696,.437;-1.8505,2.4986,.5508;-2.2548,-1.8405,.4412;-2.9416,-1.3345,.8903;3.0871,.0233,.5997; 1.9455723 1.1245663 0.7886763 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.50D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 9.39415791e-02 -5.91125541e-01 1.21155400e+00 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 -0.000921172 -0.001528600 0.000415738 -0.004133670 0.001427099 -0.003279039 -0.002376647 -0.000911146 0.001234874 0.001290027 -0.002250886 0.004193644 -0.001671979 0.003708974 0.002811521 -0.002473135 0.000513960 0.000483491 0.000808404 0.002005370 0.002959393 -0.000318010 -0.001812561 -0.000838600 0.001557668 -0.005029038 0.002740319 0.003463660 0.004370352 0.000738171 -0.000797262 0.002866368 -0.001976222 0.002683388 -0.001003057 -0.004062901 -0.001185630 -0.002661669 -0.004687783 0.003824187 -0.001897031 0.001126094 -0.002931795 0.003995640 -0.001931653 0.001917056 -0.001407126 -0.003725897 0.001264911 -0.000386649 0.003798849 0.005029038 0.002553180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.399858473093 -458.399860024844 -0.000001551751 -458.399860014959 0.000000009885 -458.399860048826 -0.000000033867 -458.399860049241 -0.000000000414 -458.399860049446 -0.000000000205 -458.399860049452 -0.000000000006 -458.399860049 7 4.568347563311e+02 -1.644446545252e+03 4.545691655708e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4908.100S Tue Jul 18 13:18:17 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 -1.125493 0.404856 0.278247 0.427660 0.427941 0.426193 -0.796529 0.445653 -0.789217 0.336384 0.310093 0.301196 -0.766614 0.304424 -0.760059 0.300796 -0.725529 -1.00000 -19.11584 -19.10836 -19.10176 -19.10168 -19.09362 -19.05986 -1.00786 -0.99246 -0.98884 -0.98580 -0.97919 -0.91322 -0.52674 -0.51581 -0.51214 -0.50859 -0.49934 -0.42033 -0.40257 -0.39062 -0.38725 -0.38202 -0.36377 -0.31575 -0.31029 -0.30741 -0.30499 -0.30017 -0.27020 -0.26927 0.01577 0.04955 0.06162 0.08105 0.09317 0.10618 0.11578 0.13065 0.13534 0.14634 0.15168 0.16024 0.16915 0.17442 0.18358 0.19149 0.19937 0.20425 0.21876 0.22633 0.23933 0.24850 0.25204 0.25714 0.26522 0.27590 0.28345 0.30545 0.31293 0.31503 0.32061 0.32728 0.33893 0.41771 0.47227 0.51050 0.52495 0.53038 0.54017 0.56227 0.59376 0.59689 0.60636 0.62347 0.63516 0.64583 0.92846 0.95145 0.95521 0.97396 0.98103 0.98179 1.00501 1.01389 1.01854 1.02073 1.04918 1.05564 1.06989 1.08405 1.10519 1.12416 1.21584 1.21839 1.22454 1.25874 1.26802 1.28744 1.30655 1.31709 1.32504 1.33520 1.36100 1.38522 1.40699 1.44823 1.46290 1.47583 1.48579 1.49156 1.51352 1.55832 1.57426 1.59579 1.60863 1.63544 1.66067 1.67389 1.70113 1.75409 1.77091 1.79240 1.86452 2.03834 2.05290 2.06838 2.07903 2.09138 2.26817 2.33186 2.44415 2.45601 2.49626 2.53684 2.54427 2.57283 2.60173 2.62144 2.69370 2.71982 2.76246 2.78129 2.80330 2.88031 2.89503 3.07744 3.08157 3.09556 3.10472 3.12094 3.13461 3.14142 3.14980 3.16045 3.17307 3.20107 3.21278 3.23464 3.31363 3.32220 3.33537 3.33946 3.36160 3.67957 3.70513 3.70970 3.71440 3.75089 3.89841 3.90954 3.92113 3.93320 3.94468 3.98925 4.95630 4.96015 4.97191 5.00138 5.02326 5.20467 5.21931 5.33106 5.34577 5.34949 5.39575 5.42168 5.60922 5.63886 5.66281 5.69016 5.70615 5.76372 49.88066 49.88381 49.90969 49.91179 49.93324 50.02292 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 -1.123009 0.393420 0.281003 0.421296 0.422146 0.426181 -0.782415 0.438980 -0.808047 0.374218 0.312532 0.312387 -0.768308 0.307593 -0.765565 0.307157 -0.749568 -1.00000 4.47463338e-01 -6.74047267e-01 1.00773804e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1373 -1.7133 2.5614 3.2848 -71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278 -13.9221 -4.0351 17.9573 -5.1848 9.3032 -1.1278 -9.0709 0.8813 3.3808 12.0380 -9.8052 15.9627 7.5423 -1.1744 11.8978 -0.4172 -1299.2826 -637.0909 -101.8816 48.5521 30.7111 -93.6338 11.3088 38.2820 -1.5679 -362.9672 -157.5136 -130.4353 -16.6037 21.7076 2.9264 (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)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.39986 2.019E-9 1.653E-5 5.9735117,0.527944,-6.5014557,4.894645,-11.5143338,-3.8653922 C01 [X(H11O6)] 0.6800996 0.9759851 -0.5049918 -0.000035668 0.000021662 0.000020497 0.000024243 -0.000007989 0.000013035 0.000000579 0.000003755 -0.000000972 0.000005582 0.000003755 -0.000014090 0.000022475 -0.000050804 -0.000043575 -0.000015521 0.000021238 -0.000018697 -0.000003938 -0.000019498 0.000030930 -0.000007354 0.000003954 -0.000013731 -0.000017670 0.000009214 -0.000002885 -0.000006989 -0.000009379 0.000001299 0.000026611 0.000004363 -0.000008866 -0.000002061 -0.000003213 0.000005307 -0.000010646 0.000025730 0.000023028 -0.000003250 -0.000001285 0.000002122 0.000011047 0.000002721 -0.000000243 0.000003377 -0.000000825 -0.000002679 0.000009183 -0.000003398 0.000009521 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization acidity/ CONF34 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:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; Optimization acidity/ CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 1 2 4 5 6 6 7 7 9 12 13 15 2 3 4 5 8 9 15 13 7 17 8 11 10 17 14 16 1.7199 0.9643 1.6676 1.6679 1.6118 0.9937 1.0005 1.0001 1.7572 0.987 1.0113 0.9646 0.9741 0.9647 0.964 0.9641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 2 2 2 2 3 3 3 4 4 5 6 6 8 2 5 4 6 1 1 1 1 1 1 1 1 1 1 7 7 7 9 13 15 17 3 4 5 8 4 5 8 5 8 8 8 11 11 10 14 16 12 108.6823 143.33 82.2532 86.7482 107.8053 107.5747 108.0461 83.5153 85.4845 144.3781 103.416 112.6815 105.2069 103.6658 104.5864 104.6005 105.0288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 7 1 1 1 1 7 1 2 4 5 6 8 2 4 5 6 8 9 15 13 17 7 9 15 13 17 7 6 11 16 2 10 6 11 16 2 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.9955 178.2277 172.7089 177.5761 182.0379 178.5523 178.8576 184.6561 179.157 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 3 3 4 4 5 5 3 4 5 8 2 3 4 8 2 3 5 8 8 11 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 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 6 11 6 11 6 11 6 11 10 10 10 10 14 14 14 14 16 16 16 16 12 12 14.1114 132.0403 122.4404 -119.6307 -130.1101 -12.1812 -56.782 61.1469 -119.226 65.7895 134.7627 -11.4873 6.968 -100.3213 153.2287 81.0191 72.2313 -102.7736 3.709 149.9202 96.2517 -16.6487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00022 0.00048 0.00107 0.00169 0.00227 0.00262 0.00390 0.00572 0.00667 0.00941 0.01298 0.01454 0.01567 0.01716 0.01769 0.01917 0.02058 0.02208 0.02460 0.02509 0.02673 0.02756 0.03143 0.03201 0.03249 0.05767 0.07021 0.08317 0.12533 0.12687 0.13365 0.17973 0.36596 0.41003 0.41460 0.43777 0.45207 0.46248 0.52482 0.52768 0.52883 0.52959 0.53023 0.68413 Angle between quadratic step and forces= 74.66 degrees. 1 2 3 0.00219079 0.00000640 0.00000000 0.00000577 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3.25023 1.82232 3.15135 3.15187 3.04588 1.87775 1.89064 1.89001 3.32062 1.86524 1.91108 1.82286 1.84085 1.82302 1.82170 1.82186 1.89686 2.50158 1.43559 1.51404 1.88156 1.87753 1.88576 1.45762 1.49199 2.51987 1.80495 1.96666 1.83621 1.80931 1.82538 1.82562 1.83310 3.09875 3.10661 3.11066 3.01434 3.09929 3.17716 3.11633 3.12165 3.22286 3.12688 0.24629 2.30454 2.13699 -2.08795 -2.27085 -0.21260 -0.99103 1.06721 -2.08089 1.14824 2.35205 -0.20049 0.12161 -1.75094 2.67434 1.41405 1.26067 -1.79374 0.06473 2.61660 1.67991 -0.29057 0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00000 -0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00072 -0.00001 -0.00018 0.00231 -0.00026 -0.00011 0.00001 -0.00036 -0.00109 0.00014 0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00137 -0.00287 -0.00062 -0.00033 0.00146 -0.00048 -0.00039 -0.00037 0.00019 0.00088 0.00052 -0.00407 -0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00020 -0.00037 -0.00001 0.00018 -0.00020 0.00017 -0.00024 0.00026 -0.00016 0.00031 0.00084 -0.00346 0.00213 -0.00217 0.00375 -0.00055 0.00305 -0.00125 -0.00016 0.00021 0.00060 -0.00066 0.00127 -0.00002 -0.00146 -0.00067 0.00727 0.00754 0.00692 0.00792 -0.00108 0.00033 0.00072 -0.00001 -0.00018 0.00231 -0.00026 -0.00011 0.00001 -0.00036 -0.00109 0.00014 0.00009 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00137 -0.00287 -0.00062 -0.00033 0.00146 -0.00048 -0.00039 -0.00037 0.00019 0.00088 0.00052 -0.00407 -0.00004 0.00004 -0.00001 0.00003 0.00004 -0.00020 -0.00037 -0.00001 0.00018 -0.00020 0.00017 -0.00024 0.00026 -0.00016 0.00031 0.00084 -0.00346 0.00213 -0.00217 0.00375 -0.00055 0.00305 -0.00125 -0.00016 0.00021 0.00060 -0.00066 0.00127 -0.00002 -0.00146 -0.00067 0.00727 0.00754 0.00692 0.00792 -0.00108 0.00033 3.25095 1.82231 3.15118 3.15418 3.04563 1.87763 1.89065 1.88965 3.31952 1.86538 1.91117 1.82289 1.84083 1.82301 1.82170 1.82186 1.89824 2.49871 1.43497 1.51371 1.88301 1.87705 1.88537 1.45725 1.49217 2.52075 1.80547 1.96259 1.83617 1.80935 1.82537 1.82565 1.83314 3.09855 3.10624 3.11065 3.01452 3.09909 3.17733 3.11608 3.12191 3.22270 3.12719 0.24712 2.30108 2.13912 -2.09012 -2.26710 -0.21315 -0.98798 1.06597 -2.08105 1.14845 2.35265 -0.20115 0.12289 -1.75096 2.67289 1.41338 1.26795 -1.78619 0.07165 2.62452 1.67883 -0.29025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.009377 0.002191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.100044e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 274.6491855255 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) -0.0132614616 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.719947 0.000000 0.964332 2.225021 0.000000 1.667624 3.215638 2.166654 0.000000 1.667900 2.228616 2.164057 2.221396 0.000000 3.443814 2.890037 4.039908 4.198821 4.561201 0.000000 2.622488 3.030153 3.070807 3.007652 4.087879 1.757194 0.000000 1.611812 2.289465 2.119168 2.226135 3.122566 2.221502 1.011298 0.000000 2.712633 0.993660 3.171148 4.159206 2.990884 2.962596 3.607090 3.056488 0.000000 3.067713 1.547151 3.617398 4.369411 3.623046 2.147911 3.175966 2.889026 0.974136 0.000000 3.029442 3.681065 3.567935 2.874912 4.339154 2.307692 0.964617 1.570023 4.300401 3.868656 0.000000 4.490283 3.594213 5.223061 5.161965 5.197395 1.548776 3.185766 3.543164 3.329607 2.410993 3.476992 0.000000 2.667628 2.981298 3.106517 2.964738 1.000149 5.363220 5.018534 4.080619 3.555234 4.249551 5.208241 5.803517 0.000000 3.065872 2.812436 3.520191 3.703429 1.554096 5.337147 5.292846 4.395249 3.129548 3.897121 5.587734 5.606439 0.964001 0.000000 2.667531 4.166952 3.112139 1.000483 2.988520 4.845873 3.583346 2.988587 5.080510 5.232017 3.192033 5.729421 3.538419 4.359275 0.000000 3.063769 4.441637 3.533711 1.554579 2.833946 5.458953 4.378971 3.703291 5.314200 5.572647 4.021765 6.180350 3.116600 3.999755 0.964087 0.000000 4.092016 3.143064 4.697927 4.983708 5.003886 0.987040 2.737091 3.094679 2.890161 1.931352 3.269851 0.964698 5.712120 5.523579 5.659953 6.186552 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:-.755,-.0221,-.8077;.4069,1.2152,-.5293;-.9839,-.0258,-1.7445;-1.7125,-1.1541,-.0443;-1.7639,1.0667,-.047;2.4432,-.6613,.2981;1.2213,-1.7014,-.418;.446,-1.0733,-.583;1.0946,1.9023,-.3236;1.8449,1.3823,.0165;.8853,-2.3609,.2006;3.0583,-.0134,1.5633;-2.3722,1.696,.437;-1.8505,2.4986,.5508;-2.2548,-1.8405,.4412;-2.9416,-1.3345,.8903;3.0871,.0233,.5997; 1.9455723 1.1245663 0.7886763 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.50D-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 -458.399860049447 -458.399860049 1 4.568347588467e+02 -1.644446538926e+03 4.545691567299e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5186 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343791. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 2.97D+01 1.48D+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= 1.14D+00 1.55D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.69D-02 1.99D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.24D-05 1.19D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 1.21D-07 4.50D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 1.61D-10 1.55D-06. 5 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 9.89D-14 4.19D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 1.07D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 294 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.567 0.035 71.533 0.663 0.343 66.957 65.793 0.407 65.273 0.397 0.215 61.758 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1171.500S Tue Jul 18 13:20:45 2023 -19.11584 -19.10836 -19.10176 -19.10168 -19.09362 -19.05986 -1.00786 -0.99246 -0.98884 -0.98580 -0.97919 -0.91322 -0.52674 -0.51581 -0.51214 -0.50859 -0.49934 -0.42033 -0.40257 -0.39062 -0.38725 -0.38202 -0.36377 -0.31575 -0.31029 -0.30741 -0.30499 -0.30017 -0.27020 -0.26927 0.01577 0.04955 0.06162 0.08105 0.09317 0.10618 0.11578 0.13065 0.13534 0.14634 0.15168 0.16024 0.16915 0.17442 0.18358 0.19149 0.19937 0.20425 0.21876 0.22633 0.23933 0.24850 0.25204 0.25714 0.26522 0.27590 0.28345 0.30545 0.31293 0.31503 0.32061 0.32728 0.33893 0.41771 0.47227 0.51050 0.52495 0.53038 0.54017 0.56227 0.59376 0.59689 0.60636 0.62347 0.63516 0.64583 0.92846 0.95145 0.95521 0.97396 0.98103 0.98179 1.00501 1.01389 1.01854 1.02073 1.04918 1.05564 1.06989 1.08405 1.10519 1.12416 1.21584 1.21839 1.22454 1.25874 1.26802 1.28744 1.30655 1.31709 1.32504 1.33520 1.36100 1.38522 1.40699 1.44823 1.46289 1.47583 1.48579 1.49156 1.51352 1.55832 1.57426 1.59579 1.60863 1.63544 1.66067 1.67389 1.70113 1.75409 1.77091 1.79240 1.86452 2.03834 2.05290 2.06838 2.07903 2.09138 2.26817 2.33186 2.44415 2.45601 2.49626 2.53684 2.54427 2.57283 2.60173 2.62144 2.69370 2.71982 2.76246 2.78129 2.80330 2.88031 2.89503 3.07744 3.08157 3.09556 3.10472 3.12094 3.13461 3.14142 3.14980 3.16045 3.17307 3.20107 3.21278 3.23464 3.31363 3.32220 3.33537 3.33946 3.36160 3.67957 3.70513 3.70970 3.71440 3.75089 3.89841 3.90954 3.92113 3.93320 3.94468 3.98925 4.95630 4.96015 4.97191 5.00138 5.02326 5.20467 5.21931 5.33106 5.34577 5.34949 5.39575 5.42168 5.60922 5.63886 5.66281 5.69016 5.70615 5.76372 49.88066 49.88381 49.90969 49.91179 49.93324 50.02292 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 -1.123009 0.393420 0.281003 0.421296 0.422146 0.426181 -0.782415 0.438980 -0.808047 0.374218 0.312532 0.312387 -0.768308 0.307593 -0.765565 0.307157 -0.749568 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.842006 -0.030904 -0.040409 -0.038569 -0.037112 -0.011000 -1.00000 4.47463317e-01 -6.74047309e-01 1.00773795e+00 7.25669655e+01 3.48041824e-02 7.15326328e+01 6.62940002e-01 3.43022195e-01 6.69570334e+01 -12.9927 -1.9395 -0.0014 -0.0009 -0.0003 15.0266 22.9288 25.0610 48.1389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.9404 24.6471 48.0459 53.3767 60.4291 82.7349 95.8177 139.4421 161.8162 180.3332 199.2697 221.2096 240.4276 255.5197 279.8224 301.0851 421.6932 433.9017 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0.111823e+01 0.048533 0.111751 20 0.111158e+01 0.045940 0.105782 21 0.109110e+01 0.037866 0.087191 22 0.107793e+01 0.032589 0.075039 23 0.107136e+01 0.029936 0.068930 24 0.105547e+01 0.023445 0.053985 0.100000e+01 0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.660697e+06 5.820002 13.401051 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1373 -1.7133 2.5614 3.2848 -71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278 -13.9221 -4.0351 17.9573 -5.1848 9.3032 -1.1278 -9.0709 0.8813 3.3808 12.0380 -9.8052 15.9627 7.5423 -1.1744 11.8978 -0.4172 -1299.2826 -637.0909 -101.8816 48.5521 30.7111 -93.6338 11.3088 38.2820 -1.5679 -362.9672 -157.5136 -130.4353 -16.6037 21.7076 2.9264 (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) 0 1-A -458.39986 8.904E-10 1.653E-5 0.1303204 0.1458689 -458.2539912 -458.253047 -458.3138491 5.9735118,0.5279445,-6.5014563,4.894645,-11.5143346,-3.8653922 C01 [X(H11O6)] 0.6800995 0.9759851 -0.5049918 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0.063469 0.2629775 0.3793991 0.0090871 0.0102612 -0.0224409 0.4096774 0.0641657 0.0622109 0.0522687 0.2908779 -0.8573678 0.0757134 0.2270305 0.0620148 -1.2090686 -0.2267906 0.2350191 -0.2719923 -0.9310689 0.3430386 0.0688368 -0.0647325 0.0340511 0.3910102 -0.0218719 -0.1114101 0.0242759 0.3101196 -0.9613135 -0.0353741 -0.1273978 -0.0149518 -0.7716819 0.2859765 -0.1540024 0.2537741 -1.2686769 0.4301647 0.0579768 0.0175402 0.0505662 0.2679078 -0.0850254 -0.0079049 -0.0176402 0.3457617 -1.1537025 -0.014868 -0.158199 0.0049577 -1.0586093 -0.1154728 -0.1786955 -0.0852457 -0.7077984 70.3377919|-0.2817263|71.527237|2.6545147|0.9906949|69.1916028 -0.000035665 0.000021660 0.000020494 0.000024235 -0.000007988 0.000013032 0.000000578 0.000003754 -0.000000972 0.000005582 0.000003753 -0.000014083 0.000022469 -0.000050796 -0.000043567 -0.000015539 0.000021239 -0.000018704 -0.000003933 -0.000019499 0.000030933 -0.000007354 0.000003954 -0.000013731 -0.000017667 0.000009210 -0.000002884 -0.000006987 -0.000009374 0.000001299 0.000026611 0.000004363 -0.000008868 -0.000002048 -0.000003211 0.000005294 -0.000010649 0.000025729 0.000023019 -0.000003242 -0.000001290 0.000002125 0.000011046 0.000002729 -0.000000240 0.000003379 -0.000000831 -0.000002686 0.000009184 -0.000003402 0.000009540 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; 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:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; 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/ CONF34 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 30 274.6491855255 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) -0.0132614616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.719947 0.000000 0.964332 2.225021 0.000000 1.667624 3.215638 2.166654 0.000000 1.667900 2.228616 2.164057 2.221396 0.000000 3.443814 2.890037 4.039908 4.198821 4.561201 0.000000 2.622488 3.030153 3.070807 3.007652 4.087879 1.757194 0.000000 1.611812 2.289465 2.119168 2.226135 3.122566 2.221502 1.011298 0.000000 2.712633 0.993660 3.171148 4.159206 2.990884 2.962596 3.607090 3.056488 0.000000 3.067713 1.547151 3.617398 4.369411 3.623046 2.147911 3.175966 2.889026 0.974136 0.000000 3.029442 3.681065 3.567935 2.874912 4.339154 2.307692 0.964617 1.570023 4.300401 3.868656 0.000000 4.490283 3.594213 5.223061 5.161965 5.197395 1.548776 3.185766 3.543164 3.329607 2.410993 3.476992 0.000000 2.667628 2.981298 3.106517 2.964738 1.000149 5.363220 5.018534 4.080619 3.555234 4.249551 5.208241 5.803517 0.000000 3.065872 2.812436 3.520191 3.703429 1.554096 5.337147 5.292846 4.395249 3.129548 3.897121 5.587734 5.606439 0.964001 0.000000 2.667531 4.166952 3.112139 1.000483 2.988520 4.845873 3.583346 2.988587 5.080510 5.232017 3.192033 5.729421 3.538419 4.359275 0.000000 3.063769 4.441637 3.533711 1.554579 2.833946 5.458953 4.378971 3.703291 5.314200 5.572647 4.021765 6.180350 3.116600 3.999755 0.964087 0.000000 4.092016 3.143064 4.697927 4.983708 5.003886 0.987040 2.737091 3.094679 2.890161 1.931352 3.269851 0.964698 5.712120 5.523579 5.659953 6.186552 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:-.755,-.0221,-.8077;.4069,1.2152,-.5293;-.9839,-.0258,-1.7445;-1.7125,-1.1541,-.0443;-1.7639,1.0667,-.047;2.4432,-.6613,.2981;1.2213,-1.7014,-.418;.446,-1.0733,-.583;1.0946,1.9023,-.3236;1.8449,1.3823,.0165;.8853,-2.3609,.2006;3.0583,-.0134,1.5633;-2.3722,1.696,.437;-1.8505,2.4986,.5508;-2.2548,-1.8405,.4412;-2.9416,-1.3345,.8903;3.0871,.0233,.5997; 1.9455723 1.1245663 0.7886763 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.50D-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 -458.399860049447 -458.399860049 1 4.568347550254e+02 -1.644446537604e+03 4.545691592285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT40S Tue Jul 18 13:20:50 2023 -19.11584 -19.10836 -19.10176 -19.10168 -19.09362 -19.05986 -1.00786 -0.99246 -0.98884 -0.98580 -0.97919 -0.91322 -0.52674 -0.51581 -0.51214 -0.50859 -0.49934 -0.42033 -0.40257 -0.39062 -0.38725 -0.38202 -0.36377 -0.31575 -0.31029 -0.30741 -0.30499 -0.30017 -0.27020 -0.26927 0.01577 0.04955 0.06162 0.08105 0.09317 0.10618 0.11578 0.13065 0.13534 0.14634 0.15168 0.16024 0.16915 0.17442 0.18358 0.19149 0.19937 0.20425 0.21876 0.22633 0.23933 0.24850 0.25204 0.25714 0.26522 0.27590 0.28345 0.30545 0.31293 0.31503 0.32061 0.32728 0.33893 0.41771 0.47227 0.51050 0.52495 0.53038 0.54017 0.56227 0.59376 0.59689 0.60636 0.62347 0.63516 0.64583 0.92846 0.95145 0.95521 0.97396 0.98103 0.98179 1.00501 1.01389 1.01854 1.02073 1.04918 1.05564 1.06989 1.08405 1.10519 1.12416 1.21584 1.21839 1.22454 1.25874 1.26802 1.28744 1.30655 1.31709 1.32504 1.33520 1.36100 1.38522 1.40699 1.44823 1.46290 1.47583 1.48579 1.49156 1.51352 1.55832 1.57426 1.59579 1.60863 1.63544 1.66067 1.67389 1.70113 1.75409 1.77091 1.79240 1.86452 2.03834 2.05290 2.06838 2.07903 2.09138 2.26817 2.33186 2.44415 2.45601 2.49626 2.53684 2.54427 2.57283 2.60173 2.62144 2.69370 2.71982 2.76246 2.78129 2.80330 2.88031 2.89503 3.07744 3.08157 3.09556 3.10472 3.12094 3.13461 3.14142 3.14980 3.16045 3.17307 3.20107 3.21278 3.23464 3.31363 3.32220 3.33537 3.33946 3.36160 3.67957 3.70513 3.70970 3.71440 3.75089 3.89841 3.90954 3.92113 3.93320 3.94468 3.98925 4.95630 4.96015 4.97191 5.00138 5.02326 5.20467 5.21931 5.33106 5.34577 5.34949 5.39575 5.42168 5.60922 5.63886 5.66281 5.69016 5.70615 5.76372 49.88066 49.88381 49.90969 49.91179 49.93324 50.02292 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 -1.123009 0.393420 0.281003 0.421296 0.422146 0.426181 -0.782415 0.438980 -0.808047 0.374218 0.312532 0.312387 -0.768308 0.307593 -0.765565 0.307157 -0.749568 -1.00000 1.1373 -1.7133 2.5614 3.2848 -71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278 -13.9221 -4.0351 17.9573 -5.1848 9.3032 -1.1278 -9.0709 0.8813 3.3808 12.0380 -9.8052 15.9627 7.5423 -1.1744 11.8978 -0.4172 -1299.2827 -637.0909 -101.8816 48.5521 30.7111 -93.6338 11.3088 38.2820 -1.5679 -362.9672 -157.5137 -130.4353 -16.6037 21.7076 2.9264 (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) GINC-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.39986 RMSD=8.831e-10 Dipole=0.6800995,0.9759851,-0.5049917 Quadrupole=5.9735115,0.5279441,-6.5014556,4.8946448,-11.5143336,-3.8653919 PG=C01 [X(H11O6)] 0 -1.0503977905 -0.4997255602 0.0518608985 0 0.3295039623 -1.0458003432 0.9212806897 0 -1.8433140678 -0.7695420166 0.5297926441 0 -1.5341877441 0.2354983573 -1.3646006255 0 -0.6248566138 -1.7514634532 -0.9649766732 0 1.2749077012 1.6387762008 1.4228522898 0 -0.3646519142 1.9028748244 0.8485451918 0 -0.6552614555 0.9852608763 0.5382978951 0 1.1560199709 -1.3213376459 1.3990996101 0 1.6018484509 -0.4772554125 1.5932728249 0 -0.3978518522 2.4585889503 0.0607854475 0 2.7916614834 1.5652019568 1.1183010555 0 -0.3619233319 -2.4773787753 -1.6007519454 0 0.3543838575 -2.9432646603 -1.1544861697 0 -1.7898368712 0.701906661 -2.2119927433 0 -1.6482476122 0.0449429124 -2.9032348869 0 2.143221138 1.3646728468 1.8038341594 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:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; 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/ CONF34 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 30 274.6491855255 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) -0.0132614616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.719947 0.000000 0.964332 2.225021 0.000000 1.667624 3.215638 2.166654 0.000000 1.667900 2.228616 2.164057 2.221396 0.000000 3.443814 2.890037 4.039908 4.198821 4.561201 0.000000 2.622488 3.030153 3.070807 3.007652 4.087879 1.757194 0.000000 1.611812 2.289465 2.119168 2.226135 3.122566 2.221502 1.011298 0.000000 2.712633 0.993660 3.171148 4.159206 2.990884 2.962596 3.607090 3.056488 0.000000 3.067713 1.547151 3.617398 4.369411 3.623046 2.147911 3.175966 2.889026 0.974136 0.000000 3.029442 3.681065 3.567935 2.874912 4.339154 2.307692 0.964617 1.570023 4.300401 3.868656 0.000000 4.490283 3.594213 5.223061 5.161965 5.197395 1.548776 3.185766 3.543164 3.329607 2.410993 3.476992 0.000000 2.667628 2.981298 3.106517 2.964738 1.000149 5.363220 5.018534 4.080619 3.555234 4.249551 5.208241 5.803517 0.000000 3.065872 2.812436 3.520191 3.703429 1.554096 5.337147 5.292846 4.395249 3.129548 3.897121 5.587734 5.606439 0.964001 0.000000 2.667531 4.166952 3.112139 1.000483 2.988520 4.845873 3.583346 2.988587 5.080510 5.232017 3.192033 5.729421 3.538419 4.359275 0.000000 3.063769 4.441637 3.533711 1.554579 2.833946 5.458953 4.378971 3.703291 5.314200 5.572647 4.021765 6.180350 3.116600 3.999755 0.964087 0.000000 4.092016 3.143064 4.697927 4.983708 5.003886 0.987040 2.737091 3.094679 2.890161 1.931352 3.269851 0.964698 5.712120 5.523579 5.659953 6.186552 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:-.755,-.0221,-.8077;.4069,1.2152,-.5293;-.9839,-.0258,-1.7445;-1.7125,-1.1541,-.0443;-1.7639,1.0667,-.047;2.4432,-.6613,.2981;1.2213,-1.7014,-.418;.446,-1.0733,-.583;1.0946,1.9023,-.3236;1.8449,1.3823,.0165;.8853,-2.3609,.2006;3.0583,-.0134,1.5633;-2.3722,1.696,.437;-1.8505,2.4986,.5508;-2.2548,-1.8405,.4412;-2.9416,-1.3345,.8903;3.0871,.0233,.5997; 1.9455723 1.1245663 0.7886763 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 5.50D-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 -458.399860049447 -458.399860049 1 4.568347550254e+02 -1.644446537604e+03 4.545691592285e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490116 LenY= 1415448059 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT285.300S Tue Jul 18 13:21:30 2023 -19.11584 -19.10836 -19.10176 -19.10168 -19.09362 -19.05986 -1.00786 -0.99246 -0.98884 -0.98580 -0.97919 -0.91322 -0.52674 -0.51581 -0.51214 -0.50859 -0.49934 -0.42033 -0.40257 -0.39062 -0.38725 -0.38202 -0.36377 -0.31575 -0.31029 -0.30741 -0.30499 -0.30017 -0.27020 -0.26927 0.01577 0.04955 0.06162 0.08105 0.09317 0.10618 0.11578 0.13065 0.13534 0.14634 0.15168 0.16024 0.16915 0.17442 0.18358 0.19149 0.19937 0.20425 0.21876 0.22633 0.23933 0.24850 0.25204 0.25714 0.26522 0.27590 0.28345 0.30545 0.31293 0.31503 0.32061 0.32728 0.33893 0.41771 0.47227 0.51050 0.52495 0.53038 0.54017 0.56227 0.59376 0.59689 0.60636 0.62347 0.63516 0.64583 0.92846 0.95145 0.95521 0.97396 0.98103 0.98179 1.00501 1.01389 1.01854 1.02073 1.04918 1.05564 1.06989 1.08405 1.10519 1.12416 1.21584 1.21839 1.22454 1.25874 1.26802 1.28744 1.30655 1.31709 1.32504 1.33520 1.36100 1.38522 1.40699 1.44823 1.46290 1.47583 1.48579 1.49156 1.51352 1.55832 1.57426 1.59579 1.60863 1.63544 1.66067 1.67389 1.70113 1.75409 1.77091 1.79240 1.86452 2.03834 2.05290 2.06838 2.07903 2.09138 2.26817 2.33186 2.44415 2.45601 2.49626 2.53684 2.54427 2.57283 2.60173 2.62144 2.69370 2.71982 2.76246 2.78129 2.80330 2.88031 2.89503 3.07744 3.08157 3.09556 3.10472 3.12094 3.13461 3.14142 3.14980 3.16045 3.17307 3.20107 3.21278 3.23464 3.31363 3.32220 3.33537 3.33946 3.36160 3.67957 3.70513 3.70970 3.71440 3.75089 3.89841 3.90954 3.92113 3.93320 3.94468 3.98925 4.95630 4.96015 4.97191 5.00138 5.02326 5.20467 5.21931 5.33106 5.34577 5.34949 5.39575 5.42168 5.60922 5.63886 5.66281 5.69016 5.70615 5.76372 49.88066 49.88381 49.90969 49.91179 49.93324 50.02292 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 -1.123009 0.393420 0.281003 0.421296 0.422146 0.426181 -0.782415 0.438980 -0.808047 0.374218 0.312532 0.312387 -0.768308 0.307593 -0.765565 0.307157 -0.749568 -1.00000 1.1373 -1.7133 2.5614 3.2848 -71.2045 -61.3174 -39.3251 -5.1848 9.3032 -1.1278 -13.9221 -4.0351 17.9573 -5.1848 9.3032 -1.1278 -9.0709 0.8813 3.3808 12.0380 -9.8052 15.9627 7.5423 -1.1744 11.8978 -0.4172 -1299.2827 -637.0909 -101.8816 48.5521 30.7111 -93.6338 11.3088 38.2820 -1.5679 -362.9672 -157.5137 -130.4353 -16.6037 21.7076 2.9264 (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) GINC-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.39986 RMSD=8.831e-10 Dipole=0.6800995,0.9759851,-0.5049917 Quadrupole=5.9735115,0.5279441,-6.5014556,4.8946448,-11.5143336,-3.8653919 PG=C01 [X(H11O6)] 0 -1.0503977905 -0.4997255602 0.0518608985 0 0.3295039623 -1.0458003432 0.9212806897 0 -1.8433140678 -0.7695420166 0.5297926441 0 -1.5341877441 0.2354983573 -1.3646006255 0 -0.6248566138 -1.7514634532 -0.9649766732 0 1.2749077012 1.6387762008 1.4228522898 0 -0.3646519142 1.9028748244 0.8485451918 0 -0.6552614555 0.9852608763 0.5382978951 0 1.1560199709 -1.3213376459 1.3990996101 0 1.6018484509 -0.4772554125 1.5932728249 0 -0.3978518522 2.4585889503 0.0607854475 0 2.7916614834 1.5652019568 1.1183010555 0 -0.3619233319 -2.4773787753 -1.6007519454 0 0.3543838575 -2.9432646603 -1.1544861697 0 -1.7898368712 0.701906661 -2.2119927433 0 -1.6482476122 0.0449429124 -2.9032348869 0 2.143221138 1.3646728468 1.8038341594 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:-1.0504,-.4997,.0519;.3295,-1.0458,.9213;-1.8433,-.7695,.5298;-1.5342,.2355,-1.3646;-.6249,-1.7515,-.965;1.2749,1.6388,1.4229;-.3647,1.9029,.8485;-.6553,.9853,.5383;1.156,-1.3213,1.3991;1.6018,-.4773,1.5933;-.3979,2.4586,.0608;2.7917,1.5652,1.1183;-.3619,-2.4774,-1.6008;.3544,-2.9433,-1.1545;-1.7898,.7019,-2.212;-1.6482,.0449,-2.9032;2.1432,1.3647,1.8038; 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/ CONF34 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 30 274.6491855255 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) -0.0132614616 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.719947 0.000000 0.964332 2.225021 0.000000 1.667624 3.215638 2.166654 0.000000 1.667900 2.228616 2.164057 2.221396 0.000000 3.443814 2.890037 4.039908 4.198821 4.561201 0.000000 2.622488 3.030153 3.070807 3.007652 4.087879 1.757194 0.000000 1.611812 2.289465 2.119168 2.226135 3.122566 2.221502 1.011298 0.000000 2.712633 0.993660 3.171148 4.159206 2.990884 2.962596 3.607090 3.056488 0.000000 3.067713 1.547151 3.617398 4.369411 3.623046 2.147911 3.175966 2.889026 0.974136 0.000000 3.029442 3.681065 3.567935 2.874912 4.339154 2.307692 0.964617 1.570023 4.300401 3.868656 0.000000 4.490283 3.594213 5.223061 5.161965 5.197395 1.548776 3.185766 3.543164 3.329607 2.410993 3.476992 0.000000 2.667628 2.981298 3.106517 2.964738 1.000149 5.363220 5.018534 4.080619 3.555234 4.249551 5.208241 5.803517 0.000000 3.065872 2.812436 3.520191 3.703429 1.554096 5.337147 5.292846 4.395249 3.129548 3.897121 5.587734 5.606439 0.964001 0.000000 2.667531 4.166952 3.112139 1.000483 2.988520 4.845873 3.583346 2.988587 5.080510 5.232017 3.192033 5.729421 3.538419 4.359275 0.000000 3.063769 4.441637 3.533711 1.554579 2.833946 5.458953 4.378971 3.703291 5.314200 5.572647 4.021765 6.180350 3.116600 3.999755 0.964087 0.000000 4.092016 3.143064 4.697927 4.983708 5.003886 0.987040 2.737091 3.094679 2.890161 1.931352 3.269851 0.964698 5.712120 5.523579 5.659953 6.186552 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:-.755,-.0221,-.8077;.4069,1.2152,-.5293;-.9839,-.0258,-1.7445;-1.7125,-1.1541,-.0443;-1.7639,1.0667,-.047;2.4432,-.6613,.2981;1.2213,-1.7014,-.418;.446,-1.0733,-.583;1.0946,1.9023,-.3236;1.8449,1.3823,.0165;.8853,-2.3609,.2006;3.0583,-.0134,1.5633;-2.3722,1.696,.437;-1.8505,2.4986,.5508;-2.2548,-1.8405,.4412;-2.9416,-1.3345,.8903;3.0871,.0233,.5997; 1.9455723 1.1245663 0.7886763 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= 3.47D-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 -458.403889114719 -458.415684866737 -0.011795752018 -458.415745830539 -0.000060963802 -458.415760257035 -0.000014426496 -458.415768859618 -0.000008602583 -458.415768877175 -0.000000017557 -458.415768946194 -0.000000069019 -458.415768946234 -0.000000000039 -458.415768946367 -0.000000000133 -458.415768946 9 4.567844167477e+02 -1.644589909772e+03 4.547469607774e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298552 LenY= 1415161950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT417.200S Tue Jul 18 13:22:23 2023 -19.11565 -19.10814 -19.10174 -19.10166 -19.09364 -19.05979 -1.00668 -0.99134 -0.98770 -0.98463 -0.97805 -0.91238 -0.52548 -0.51464 -0.51089 -0.50737 -0.49817 -0.41999 -0.40268 -0.39093 -0.38763 -0.38240 -0.36379 -0.31600 -0.31051 -0.30790 -0.30547 -0.30061 -0.26989 -0.26900 0.01441 0.04808 0.06000 0.07919 0.09175 0.10446 0.11483 0.12970 0.13461 0.14558 0.15086 0.15893 0.16736 0.17336 0.18227 0.18945 0.19733 0.20280 0.21654 0.22309 0.23736 0.24511 0.24922 0.25310 0.26101 0.26885 0.27864 0.29499 0.29908 0.31091 0.31853 0.32209 0.33027 0.40169 0.45717 0.47546 0.49966 0.50446 0.51509 0.51633 0.52525 0.53822 0.55569 0.56885 0.57901 0.60503 0.62868 0.64766 0.67078 0.67557 0.68770 0.70795 0.71248 0.72933 0.74283 0.75981 0.76268 0.77789 0.78156 0.80136 0.81067 0.83369 0.84358 0.85300 0.86473 0.88156 0.88739 0.90577 0.92258 0.92996 0.94802 0.95120 0.96450 0.97798 1.00043 1.00561 1.01404 1.01670 1.02584 1.03755 1.04964 1.06200 1.07246 1.08606 1.09197 1.10178 1.10834 1.12545 1.13671 1.14952 1.15795 1.16478 1.19583 1.19600 1.21517 1.24820 1.25758 1.26205 1.28071 1.29495 1.32328 1.33061 1.36847 1.38292 1.39599 1.43616 1.45377 1.48019 1.51125 1.53525 1.55732 1.57210 1.58776 1.59353 1.60079 1.61564 1.63452 1.64499 1.66241 1.67580 1.70196 1.79966 1.84307 1.88179 1.95879 1.97749 2.02748 2.14056 2.19347 2.23111 2.34036 2.37669 2.59593 2.69191 2.69599 2.73280 2.74508 2.75891 2.77732 2.78228 2.79810 2.81358 2.86953 3.02338 3.06013 3.10822 3.12461 3.13688 3.16531 3.18014 3.20234 3.23129 3.24066 3.24552 3.26801 3.28048 3.31827 3.33704 3.37576 3.39368 3.40260 3.42545 3.43853 3.45421 3.45979 3.47521 3.48626 3.50942 3.54627 3.55313 3.58746 3.60607 3.63071 3.77791 3.80165 3.83386 3.88010 3.90101 3.97386 3.99247 3.99399 4.01314 4.04784 4.10870 4.12905 4.14313 4.16891 4.19176 4.23974 4.24329 4.27721 4.28898 4.31129 4.32789 4.35251 4.44681 4.65359 4.66038 4.66608 4.67804 4.76539 4.79230 4.84273 4.86746 4.89737 4.96803 5.01133 5.01255 5.01750 5.02131 5.02378 5.03819 5.03994 5.06878 5.07005 5.11259 5.13987 5.15698 5.17519 5.19509 5.21725 5.24032 5.26343 5.27383 5.29958 5.30222 5.32983 5.33503 5.35025 5.37171 5.39655 5.40232 5.42522 5.45261 5.45488 5.46851 5.48244 5.49065 5.53753 5.58289 5.58569 5.59280 5.59654 5.60424 5.60861 5.63098 5.63647 5.67448 5.71564 5.73868 5.75955 5.81052 5.81454 5.90265 6.06306 6.07520 6.85455 6.91995 6.96390 6.97334 6.99006 7.00366 7.00965 7.02384 7.05156 7.08166 7.15283 14.33232 14.33732 14.34646 14.35114 14.36134 14.36212 14.36788 14.38385 14.39093 14.40504 14.41250 14.41825 14.42151 14.45267 14.46990 14.47398 14.55685 14.56573 14.63346 14.64187 14.65049 14.66059 14.66867 14.68921 15.02992 15.04803 15.07214 15.07242 15.07600 15.09291 50.01381 50.02092 50.03069 50.03455 50.05550 50.20173 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 -1.208580 0.493350 0.240289 0.529725 0.530013 0.507943 -0.871503 0.568423 -0.898937 0.399805 0.293413 0.284052 -0.839494 0.299587 -0.837964 0.299557 -0.789681 -1.00000 1.1915 -1.6990 2.4387 3.2021 -69.8254 -60.1823 -39.2939 -4.8463 8.7957 -1.0499 -13.3916 -3.7484 17.1400 -4.8463 8.7957 -1.0499 -7.8834 0.4751 3.1007 11.7038 -8.7653 15.6542 7.3414 -1.2272 11.5803 -0.2758 -1274.7660 -625.2388 -101.6013 47.2441 26.9975 -87.8302 10.3791 37.5451 -1.3639 -357.5358 -157.1738 -129.4870 -14.9305 19.9742 2.8328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF34water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4157689 RMSD=4.317e-09 Dipole=0.6604574,0.9710863,-0.4559237 Quadrupole=5.6890586,0.4757159,-6.1647745,4.5638174,-10.9932367,-3.7441402 PG=C01 [X(H11O6)] 0 -1.0503977905 -0.4997255602 0.0518608985 0 0.3295039623 -1.0458003432 0.9212806897 0 -1.8433140678 -0.7695420166 0.5297926441 0 -1.5341877441 0.2354983573 -1.3646006255 0 -0.6248566138 -1.7514634532 -0.9649766732 0 1.2749077012 1.6387762008 1.4228522898 0 -0.3646519142 1.9028748244 0.8485451918 0 -0.6552614555 0.9852608763 0.5382978951 0 1.1560199709 -1.3213376459 1.3990996101 0 1.6018484509 -0.4772554125 1.5932728249 0 -0.3978518522 2.4585889503 0.0607854475 0 2.7916614834 1.5652019568 1.1183010555 0 -0.3619233319 -2.4773787753 -1.6007519454 0 0.3543838575 -2.9432646603 -1.1544861697 0 -1.7898368712 0.701906661 -2.2119927433 0 -1.6482476122 0.0449429124 -2.9032348869 0 2.143221138 1.3646728468 1.8038341594