Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF26 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:-.4205,-.0461,-1.5333;.4285,1.1474,-1.0893;-.6412,-.0567,-2.4675;-1.3084,.5035,1.4412;.3451,-1.2617,-1.0622;1.5861,-.8624,.5818;-2.38,.0642,.0562;-2.5618,-.8536,.2769;1.0007,1.8847,-.6804;.4272,2.2796,-.0165;-1.628,.0176,-.6362;1.7501,.6532,.5029;.8831,-2.017,-.6308;1.642,-2.1364,-1.2087;-.6967,.7058,2.1767;.1658,.3875,1.8681;1.9023,-.0986,1.1078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187270/Gau-20396.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187270/" 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/ CONF26 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 4 5 6 6 7 7 9 9 12 13 15 16 2 3 5 11 9 7 15 13 13 17 8 11 10 12 17 14 16 17 1.5304 0.96 1.5119 1.5056 1.019 1.8055 0.9777 1.0228 1.816 0.9798 0.9612 1.0232 0.962 1.865 0.9769 0.9613 0.9698 1.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 5 4 4 8 2 2 10 9 5 5 6 4 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 12 13 13 13 15 17 17 17 3 5 11 5 11 11 8 11 11 10 12 12 17 6 14 14 16 12 16 16 114.7343 104.8153 103.8309 114.2564 113.32 104.7455 99.6952 95.3924 104.5298 103.8446 90.1422 94.1717 164.5048 90.8991 104.681 100.0624 104.4258 102.5491 96.6509 84.8972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 7 1 13 1 15 1 7 1 13 1 15 2 4 5 6 11 16 2 4 5 6 11 16 9 15 13 17 7 17 9 15 13 17 7 17 4 2 12 2 10 1 4 2 12 2 10 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.3112 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 178.6859 173.427 168.3136 176.1725 176.5179 175.5783 182.6677 176.5177 181.2464 184.9682 174.8544 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 2 2 3 3 5 5 3 3 5 5 11 11 2 2 3 3 11 11 8 11 5 5 14 14 2 10 9 9 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 13 13 13 13 9 9 12 12 15 15 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 17 17 17 17 12 12 17 17 17 17 4 8 4 8 4 8 10 12 10 12 10 12 6 14 6 14 6 14 16 16 12 16 12 16 17 17 6 16 6 12 -39.9399 -140.4544 -165.4712 94.0142 68.7998 -31.7148 120.6531 -145.8612 -112.8489 -19.3631 -4.307 89.1787 23.7611 -75.7575 150.4157 50.8971 -84.0396 176.4418 83.6082 -21.9503 -24.2698 61.0348 80.1114 165.416 -33.2958 70.597 50.7641 -44.9319 -34.7273 67.1062 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 304 204 292.9713347814 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= 2.93D-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 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00117 0.00319 0.00387 0.00607 0.00790 0.00973 0.01157 0.01571 0.02097 0.02283 0.02628 0.03037 0.03749 0.04263 0.04461 0.04553 0.04862 0.05221 0.05647 0.05941 0.06223 0.07173 0.07225 0.07777 0.08175 0.09290 0.09918 0.10277 0.10548 0.10846 0.11197 0.12388 0.16050 0.41903 0.42766 0.42900 0.48735 0.49795 0.51342 0.52044 0.55078 0.55219 0.55414 0.57201 -2.40416972e-05 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 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 2.99685 1.82024 3.00144 2.97685 1.91883 3.43198 1.85471 1.91805 3.49114 1.85395 1.82240 1.92315 1.82236 3.48138 1.85472 1.82225 1.84858 3.53252 2.03245 1.79583 1.78450 2.04207 1.97549 1.79968 1.88394 1.74612 1.83824 1.84015 1.58396 1.85686 2.92903 1.59826 1.84245 1.89986 1.81823 1.79501 1.71235 1.63647 3.07815 3.10135 3.01832 2.91259 3.06746 3.05710 3.02803 3.14727 3.04834 3.09436 3.21109 3.11824 -0.84877 -2.78896 -3.04877 1.29423 0.99825 -0.94194 1.74813 -2.68452 -2.28736 -0.43683 -0.43870 1.41183 0.42393 -1.47688 2.68771 0.78689 -1.40695 2.97542 1.80570 -0.10817 -0.40775 1.23691 1.43300 3.07766 -0.25816 1.59777 0.70630 -1.02521 -0.81080 0.99192 0.00002 -0.00002 0.00007 -0.00002 -0.00001 0.00005 -0.00012 0.00000 -0.00003 -0.00005 0.00000 -0.00004 0.00003 -0.00000 -0.00006 -0.00001 -0.00004 -0.00002 -0.00006 0.00002 0.00007 0.00001 -0.00000 -0.00003 -0.00003 -0.00000 -0.00004 -0.00013 0.00007 0.00004 0.00004 -0.00005 -0.00004 -0.00003 0.00005 -0.00002 -0.00007 -0.00004 -0.00010 -0.00002 0.00003 0.00006 -0.00005 0.00002 -0.00009 -0.00000 0.00002 0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00005 -0.00000 -0.00006 -0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00005 -0.00006 -0.00011 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00001 0.00000 0.00000 -0.00000 -0.00008 -0.00006 0.00015 -0.00000 -0.00000 0.00002 -0.00005 -0.00007 -0.00000 -0.00000 0.00002 0.00023 0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00007 -0.00004 -0.00003 0.00002 0.00001 0.00004 0.00002 0.00004 -0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00008 -0.00001 0.00007 -0.00002 0.00006 -0.00031 -0.00006 -0.00041 -0.00016 -0.00037 -0.00012 0.00010 0.00010 -0.00006 -0.00007 -0.00005 -0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00004 0.00094 0.00097 -0.00088 -0.00080 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00004 -0.00000 0.00004 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00001 0.00000 0.00000 -0.00000 -0.00008 -0.00006 0.00015 0.00000 -0.00000 0.00002 -0.00005 -0.00007 -0.00000 -0.00000 0.00003 0.00023 0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00007 -0.00004 -0.00003 0.00002 0.00001 0.00005 0.00002 0.00004 -0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00008 -0.00001 0.00007 -0.00002 0.00006 -0.00031 -0.00006 -0.00041 -0.00016 -0.00037 -0.00012 0.00010 0.00010 -0.00006 -0.00007 -0.00005 -0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00004 0.00094 0.00097 -0.00088 -0.00080 -0.00001 -0.00001 2.99688 1.82024 3.00149 2.97681 1.91883 3.43202 1.85471 1.91804 3.49113 1.85395 1.82240 1.92316 1.82236 3.48128 1.85472 1.82225 1.84858 3.53252 2.03237 1.79577 1.78465 2.04207 1.97549 1.79970 1.88389 1.74605 1.83824 1.84015 1.58399 1.85709 2.92907 1.59823 1.84244 1.89987 1.81824 1.79501 1.71229 1.63644 3.07812 3.10137 3.01833 2.91264 3.06748 3.05715 3.02802 3.14726 3.04836 3.09436 3.21111 3.11825 -0.84876 -2.78887 -3.04878 1.29430 0.99823 -0.94188 1.74782 -2.68458 -2.28777 -0.43699 -0.43907 1.41171 0.42404 -1.47678 2.68764 0.78683 -1.40700 2.97537 1.80570 -0.10814 -0.40774 1.23688 1.43300 3.07762 -0.25722 1.59874 0.70542 -1.02601 -0.81081 0.99190 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000044 0.000599 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.833857e-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 4 4 5 6 6 7 7 9 9 12 13 15 16 2 3 5 11 9 7 15 13 13 17 8 11 10 12 17 14 16 17 1.5859 0.9632 1.5883 1.5753 1.0154 1.8161 0.9815 1.015 1.8474 0.9811 0.9644 1.0177 0.9644 1.8423 0.9815 0.9643 0.9782 1.8693 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 5 4 4 8 2 2 10 9 5 5 6 4 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 12 13 13 13 15 17 17 17 3 5 11 5 11 11 8 11 11 10 12 12 17 6 14 14 16 12 16 16 116.451 102.8935 102.2441 117.0021 113.1873 103.1142 107.9416 100.0453 105.3234 105.4331 90.7545 106.3902 167.8208 91.5738 105.5646 108.8542 104.1771 102.8465 98.1107 93.7631 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 1 7 1 13 1 15 1 7 1 13 1 2 4 5 6 11 16 2 4 5 6 11 9 15 13 17 7 17 9 15 13 17 7 4 2 12 2 10 1 4 2 12 2 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.3648 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0 177.6945 172.937 166.8792 175.7526 175.1591 173.4932 180.3254 174.6571 177.2938 183.9822 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 2 2 3 3 5 5 3 3 5 5 11 11 2 2 3 3 11 11 8 11 5 5 14 14 2 10 9 9 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 13 13 13 13 9 9 12 12 15 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 17 17 17 17 12 12 17 17 17 4 8 4 8 4 8 10 12 10 12 10 12 6 14 6 14 6 14 16 16 12 16 12 16 17 17 6 16 6 -48.6307 -159.7954 -174.6817 74.1537 57.1956 -53.9691 100.1604 -153.8119 -131.0561 -25.0284 -25.1355 80.8922 24.2897 -84.6188 153.9942 45.0857 -80.6125 170.4791 103.4593 -6.1977 -23.3626 70.8696 82.1046 176.3368 -14.7913 91.5454 40.4681 -58.74 -46.4555 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0151407848 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:-.4205,-.0461,-1.5333;.4285,1.1474,-1.0893;-.6413,-.0567,-2.4675;-1.3084,.5035,1.4412;.3451,-1.2617,-1.0622;1.5861,-.8624,.5818;-2.38,.0642,.0562;-2.5618,-.8536,.2769;1.0007,1.8847,-.6804;.4272,2.2796,-.0165;-1.628,.0176,-.6362;1.7501,.6532,.5029;.8831,-2.017,-.6308;1.642,-2.1364,-1.2087;-.6967,.7058,2.1767;.1658,.3875,1.8681;1.9023,-.0986,1.1078; 0.000000 1.530443 0.000000 0.960028 2.119770 0.000000 3.152462 3.136035 4.004642 0.000000 1.511860 2.410659 2.097600 3.480946 0.000000 3.027581 2.858634 3.861146 3.313980 2.098129 0.000000 2.525480 3.220699 3.067056 1.805510 3.230285 4.106692 0.000000 2.917789 3.848581 3.443121 2.183670 3.226351 4.159068 0.961245 0.000000 2.544667 1.018996 3.107863 3.426428 3.236585 3.079328 3.909706 4.594053 0.000000 2.903190 1.559819 3.550726 2.879546 3.693417 3.401944 3.576904 4.340178 0.962042 0.000000 1.505601 2.389724 2.081555 2.157346 2.389830 3.548056 1.023248 1.569893 3.224605 3.118496 0.000000 3.057229 2.127443 3.878904 3.202651 2.844391 1.526526 4.195743 4.573131 1.865000 2.159813 3.621238 0.000000 2.529518 3.229613 3.088728 3.930566 1.022792 1.815972 3.930837 3.747643 3.903835 4.364253 3.232002 3.027772 0.000000 2.954402 3.502826 3.335121 4.764007 1.571147 2.198135 4.755920 4.639401 4.106025 4.732658 3.957335 3.274622 0.961274 0.000000 3.795435 3.482468 4.706691 0.977717 3.930216 3.195980 2.782409 3.085341 3.526107 2.924040 3.041944 2.964961 4.218041 5.000816 0.000000 3.478630 3.064702 4.432368 1.539094 3.367255 2.287831 3.141447 3.392895 3.071316 2.683261 3.102607 2.108128 3.541319 4.244473 0.969772 0.000000 3.517587 2.924359 4.387956 3.283658 2.913146 0.979810 4.412578 4.603089 2.818492 3.015933 3.939358 0.976890 2.782408 3.096136 2.923133 1.957031 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:.0448,-1.4517,.7627;-.3194,-.2002,1.5648;.0352,-2.2687,1.2667;1.7029,.8688,-.5805;-.8969,-1.4404,-.4201;-1.5719,.4843,-.912;2.2677,-.8145,-.2524;2.2358,-1.1726,-1.1439;-.5583,.6954,1.9881;.2371,1.2241,1.8725;1.3947,-1.1261,.1809;-1.3269,1.2541,.3833;-1.5086,-1.3028,-1.2281;-2.382,-1.5591,-.9189;1.3547,1.7613,-.7756;.3912,1.6507,-.7722;-1.5377,1.3979,-.5597; 1.6651561 1.5035851 1.2919169 -19.10393 -19.09999 -19.09989 -19.09955 -19.09918 -19.06061 -1.00483 -0.99324 -0.98635 -0.98583 -0.97753 -0.91849 -0.51659 -0.51347 -0.51061 -0.50909 -0.50695 -0.42173 -0.40020 -0.39702 -0.39212 -0.38555 -0.35794 -0.31050 -0.30667 -0.30444 -0.30300 -0.30165 -0.27131 -0.27095 0.01795 0.06299 0.06488 0.07485 0.10519 0.11180 0.12175 0.12333 0.13208 0.15461 0.16144 0.17026 0.17316 0.17654 0.18417 0.19020 0.21078 0.22132 0.22888 0.23351 0.24066 0.25445 0.26726 0.26860 0.27448 0.28481 0.29117 0.31324 0.34081 0.34834 0.38925 0.41552 0.42936 0.46037 0.48275 0.52407 0.53435 0.53740 0.54873 0.55827 0.59877 0.61876 0.63246 0.63480 0.65790 0.67447 0.90777 0.94407 0.95530 0.97075 1.00873 1.01615 1.02331 1.02905 1.04041 1.04831 1.06112 1.08063 1.09965 1.10799 1.11723 1.13736 1.14303 1.16088 1.25292 1.26704 1.27786 1.28749 1.30718 1.32166 1.33114 1.36957 1.37490 1.41067 1.43747 1.44322 1.46693 1.48906 1.49819 1.52212 1.55484 1.57240 1.60742 1.62291 1.64209 1.64633 1.69275 1.72826 1.74578 1.75543 1.77547 1.81357 2.03026 2.03865 2.05208 2.07809 2.11641 2.12597 2.29441 2.33324 2.36600 2.38867 2.48069 2.58085 2.62874 2.63620 2.65443 2.67824 2.71710 2.74654 2.75342 2.78082 2.80515 2.89440 3.02044 3.05013 3.10258 3.11697 3.13028 3.13845 3.14893 3.16421 3.16877 3.17478 3.18716 3.21714 3.29085 3.31077 3.31491 3.33363 3.37523 3.38081 3.40185 3.66597 3.72593 3.74992 3.77574 3.82757 3.90317 3.93363 3.94851 3.95764 3.96389 3.98602 4.97480 5.02491 5.03738 5.05697 5.07928 5.09899 5.11203 5.33261 5.37780 5.39727 5.42181 5.48235 5.57816 5.72946 5.74370 5.75481 5.78377 5.81063 49.90142 49.91033 49.92097 49.93789 49.94757 50.02674 1-A. -1.5624 -5.0431 0.7788 5.3367 -57.2170 -54.1605 -54.8374 2.4248 -0.3267 2.3550 -1.8120 1.2445 0.5676 2.4248 -0.3267 2.3550 -37.7343 -34.8111 -11.7639 -6.8345 -24.3220 -2.5422 18.5690 -8.6931 21.1854 13.1142 -611.0584 -503.4812 -416.6085 52.9701 -6.5565 -11.2009 6.9023 10.7183 -17.4783 -205.5586 -154.9734 -143.9895 27.6421 -1.2076 -9.7578 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:-.4212,-.042,-1.6007;.4681,1.194,-1.1574;-.6946,-.0646,-2.524;-1.3025,.296,1.5951;.4077,-1.2858,-1.0634;1.6073,-.7846,.6265;-2.3491,.1231,.1209;-2.7735,-.7421,.1576;1.0915,1.9053,-.7879;.5196,2.5416,-.3428;-1.6324,.0409,-.5969;1.6868,.7433,.5117;.932,-2.0088,-.5811;1.6348,-2.2676,-1.1885;-.7059,.3967,2.3678;.189,.253,1.9999;1.8365,.0128,1.15; 0.000000 1.585866 0.000000 0.963228 2.191715 0.000000 3.332257 3.393793 4.179283 0.000000 1.588296 2.482288 2.199932 3.534742 0.000000 3.102698 2.897430 3.967775 3.251599 2.132181 0.000000 2.589992 3.273774 3.125394 1.816126 3.314727 4.090556 0.000000 3.019148 3.998215 3.460048 2.303771 3.450559 4.405990 0.964370 0.000000 2.596266 1.015402 3.175623 3.741645 3.275159 3.082659 3.979896 4.779173 0.000000 3.023562 1.575491 3.608863 3.481103 3.896200 3.631308 3.780617 4.677264 0.964351 0.000000 1.575281 2.460914 2.145740 2.231316 2.477815 3.560056 1.017689 1.576204 3.306373 3.308932 0.000000 3.085833 2.115246 3.942004 3.210901 2.869531 1.534264 4.101918 4.714403 1.842269 2.307934 3.569258 0.000000 2.595907 3.287076 3.193812 3.878232 1.014986 1.847430 3.975314 3.985044 3.922802 4.575188 3.282875 3.055762 0.000000 3.057769 3.652980 3.473136 4.790402 1.576483 2.343983 4.827128 4.855098 4.227131 5.008642 4.043922 3.458101 0.964292 0.000000 4.002854 3.800201 4.913574 0.981472 3.980508 3.127080 2.797073 3.233654 3.932623 3.667420 3.126488 3.048028 4.143104 5.022436 0.000000 3.663854 3.306382 4.620361 1.546128 3.435082 2.230330 3.160636 3.627741 3.364047 3.291694 3.179042 2.167605 3.511319 4.313888 0.978227 0.000000 3.558973 2.931138 4.462152 3.183083 2.937196 0.981068 4.311672 4.775631 2.809295 3.218261 3.884064 0.981474 2.811011 3.272526 2.845103 1.869329 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:-.243,-1.6651,.3888;-.6664,-.5863,1.4713;-.3655,-2.5888,.6329;1.8748,.8174,-.2865;-.9843,-1.1613,-.9224;-1.3156,.9449,-.9012;2.2076,-.9526,-.0531;2.4624,-1.322,-.9067;-.9654,.1815,2.0648;-.1674,.4853,2.513;1.2623,-1.2903,.1146;-1.1804,1.2679,.5926;-1.3863,-.7028,-1.7338;-2.3045,-.9955,-1.768;1.6587,1.7684,-.3972;.6809,1.7948,-.3854;-1.1835,1.6998,-.2887; 1.5752734 1.4418517 1.2766579 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= 3.35D-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 -6.14683528e-01 -1.98409471e+00 3.06412940e-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 -0.000556566 0.000686176 -0.003347559 0.000145435 -0.000265160 0.000168935 -0.000907310 -0.000065973 -0.003394166 -0.002365921 -0.000564827 -0.002598414 0.000072338 0.000364730 -0.000014793 -0.000441266 -0.002060362 -0.000665812 -0.002335045 0.002604987 0.001949057 -0.001888043 -0.003030996 0.000725526 0.003188084 0.001342731 -0.000434936 -0.001417361 0.002595515 0.001881695 0.000268638 -0.000366698 -0.000123562 -0.000047964 0.002336706 -0.001568709 -0.000135246 -0.002750403 0.002519994 0.002605555 -0.001685863 -0.001829229 -0.001317262 0.002075995 0.004606836 0.004620273 -0.001260161 -0.001074957 0.000511659 0.000043604 0.003200095 0.004620273 0.001944427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.402263872739 -458.402264556435 -0.000000683696 -458.402264556168 0.000000000267 -458.402264564918 -0.000000008750 -458.402264565190 -0.000000000272 -458.402264565212 -0.000000000022 -458.402264565220 -0.000000000008 -458.402264565 7 4.568475480645e+02 -1.672018604022e+03 4.685600968240e+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) PT5285.400S Tue Jul 18 13:18:58 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 -1.144075 0.461062 0.302333 0.408443 0.473303 0.395789 -0.803300 0.296644 -0.786804 0.299083 0.468761 0.351048 -0.824050 0.305925 -0.808069 0.364725 -0.760818 -1.00000 -19.10594 -19.10441 -19.10425 -19.10328 -19.09771 -19.05664 -1.00396 -0.99208 -0.98848 -0.98616 -0.97665 -0.91042 -0.51848 -0.51575 -0.51153 -0.50904 -0.50629 -0.41576 -0.40433 -0.39350 -0.38974 -0.38226 -0.36062 -0.31095 -0.30770 -0.30678 -0.30473 -0.30215 -0.26780 -0.26729 0.01744 0.06262 0.06354 0.07202 0.10248 0.11155 0.12108 0.12442 0.13201 0.15135 0.15729 0.16897 0.17089 0.17793 0.18369 0.19037 0.20768 0.22053 0.22529 0.23198 0.24594 0.25472 0.26357 0.26587 0.27095 0.27856 0.28841 0.29618 0.32104 0.33223 0.37612 0.39197 0.40607 0.46309 0.47995 0.51913 0.52627 0.53093 0.54412 0.56628 0.59686 0.62093 0.62199 0.63177 0.65479 0.66095 0.91513 0.94308 0.96139 0.97854 1.01301 1.02274 1.02662 1.03509 1.04227 1.04874 1.06616 1.08435 1.09351 1.09878 1.10418 1.13952 1.14713 1.15363 1.25286 1.26176 1.27494 1.27850 1.29419 1.30579 1.33037 1.36567 1.38261 1.38814 1.40711 1.43498 1.47251 1.48602 1.49247 1.51479 1.54092 1.55719 1.59861 1.61213 1.62799 1.65767 1.69041 1.72264 1.73429 1.76573 1.77152 1.80052 2.01934 2.03349 2.04024 2.07834 2.11149 2.13376 2.29178 2.29980 2.33757 2.38682 2.47721 2.57700 2.58579 2.61463 2.63652 2.68863 2.71821 2.72968 2.75023 2.77469 2.79201 2.86035 3.02564 3.03783 3.09434 3.09811 3.11129 3.12501 3.13359 3.14602 3.15977 3.16277 3.17026 3.19220 3.26719 3.28210 3.31017 3.32488 3.33164 3.34997 3.38845 3.67370 3.72363 3.73323 3.75070 3.78855 3.89558 3.91860 3.92614 3.93909 3.94760 3.96132 4.96161 5.01318 5.02214 5.05049 5.05943 5.10555 5.10907 5.32552 5.38050 5.39374 5.39562 5.46931 5.59069 5.68354 5.69146 5.72465 5.73325 5.78143 49.89286 49.89774 49.90719 49.92979 49.94728 50.01794 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 -1.138995 0.436507 0.300024 0.399051 0.441821 0.380600 -0.790680 0.302579 -0.779175 0.304170 0.447807 0.379197 -0.799549 0.311827 -0.811905 0.385306 -0.768586 -1.00000 -7.65016931e-01 -2.16290887e+00 1.37354388e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9445 -5.4976 0.0349 5.8314 -55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807 -1.6659 -1.9651 3.6310 -1.1579 3.0349 5.3807 -33.8652 -48.2767 7.8476 -11.5555 -29.3748 -24.6401 16.3264 1.5804 7.1754 7.2668 -574.1750 -513.7828 -410.4269 3.9736 14.1650 -10.5765 11.1757 31.3815 9.5218 -217.9146 -155.9340 -141.7909 37.0286 -2.9531 -5.9548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.4022646 1.361E-9 1.228E-4 -0.6359014,4.9002638,-4.2643625,0.0182403,0.6812911,2.3554636 C01 [X(H11O6)] -0.2321683 -0.6634855 -2.1839183 -0.000075137 0.000001310 0.000093391 -0.000076185 0.000159950 -0.000131741 0.000084082 0.000054773 -0.000002637 0.000051521 -0.000022329 0.000151696 0.000060869 -0.000029965 0.000049950 -0.000119056 0.000100619 -0.000005848 -0.000051314 0.000096018 -0.000111684 0.000068092 -0.000047481 0.000003896 0.000273514 -0.000171796 -0.000001400 -0.000117815 -0.000013531 -0.000048764 -0.000048027 -0.000117490 -0.000042315 -0.000292779 0.000173230 0.000353626 0.000002967 -0.000109507 0.000085392 0.000009607 0.000077631 -0.000010959 -0.000032483 -0.000009453 -0.000156158 -0.000051592 0.000020907 -0.000005744 0.000313737 -0.000162885 -0.000220701 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:-.4211,-.042,-1.6007;.4681,1.194,-1.1574;-.6946,-.0646,-2.524;-1.3025,.296,1.5951;.4077,-1.2858,-1.0634;1.6073,-.7846,.6265;-2.3491,.1231,.1209;-2.7735,-.7421,.1576;1.0915,1.9053,-.7879;.5196,2.5416,-.3428;-1.6324,.0409,-.5969;1.6868,.7433,.5117;.932,-2.0088,-.5811;1.6348,-2.2676,-1.1885;-.7059,.3967,2.3678;.189,.253,1.9999;1.8365,.0128,1.15; Gaussian 16 GINC-CIBELES2-178 LAMSABHI Optimization acidity/ CONF26 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:-.4212,-.042,-1.6007;.4681,1.194,-1.1574;-.6946,-.0646,-2.524;-1.3025,.296,1.5951;.4077,-1.2858,-1.0634;1.6073,-.7846,.6265;-2.3491,.1231,.1209;-2.7735,-.7421,.1576;1.0915,1.9053,-.7879;.5196,2.5416,-.3428;-1.6324,.0409,-.5969;1.6868,.7433,.5117;.932,-2.0088,-.5811;1.6348,-2.2676,-1.1885;-.7059,.3967,2.3678;.189,.253,1.9999;1.8365,.0128,1.15; Optimization acidity/ CONF26 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/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 4 5 6 6 7 7 9 9 12 13 15 16 2 3 5 11 9 7 15 13 13 17 8 11 10 12 17 14 16 17 1.5859 0.9632 1.5883 1.5753 1.0154 1.8161 0.9815 1.015 1.8474 0.9811 0.9644 1.0177 0.9644 1.8423 0.9815 0.9643 0.9782 1.8693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 2 2 2 3 3 5 4 4 8 2 2 10 9 5 5 6 4 6 6 12 1 1 1 1 1 1 7 7 7 9 9 9 12 13 13 13 15 17 17 17 3 5 11 5 11 11 8 11 11 10 12 12 17 6 14 14 16 12 16 16 116.451 102.8935 102.2441 117.0021 113.1873 103.1142 107.9416 100.0453 105.3234 105.4331 90.7545 106.3902 167.8208 91.5738 105.5646 108.8542 104.1771 102.8465 98.1107 93.7631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 7 1 13 1 15 1 7 1 13 1 15 2 4 5 6 11 16 2 4 5 6 11 16 9 15 13 17 7 17 9 15 13 17 7 17 4 2 12 2 10 1 4 2 12 2 10 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.3648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6945 172.937 166.8792 175.7526 175.1591 173.4932 180.3254 174.6571 177.2938 183.9822 178.6622 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 2 2 3 3 5 5 3 3 5 5 11 11 2 2 3 3 11 11 8 11 5 5 14 14 2 10 9 9 4 4 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 13 13 13 13 9 9 12 12 15 15 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 17 17 17 17 12 12 17 17 17 17 4 8 4 8 4 8 10 12 10 12 10 12 6 14 6 14 6 14 16 16 12 16 12 16 17 17 6 16 6 12 -48.6307 -159.7954 -174.6817 74.1537 57.1956 -53.9691 100.1604 -153.8119 -131.0561 -25.0284 -25.1355 80.8922 24.2897 -84.6188 153.9942 45.0857 -80.6125 170.4791 103.4593 -6.1977 -23.3626 70.8696 82.1046 176.3368 -14.7913 91.5454 40.4681 -58.74 -46.4555 56.8326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00029 0.00073 0.00140 0.00163 0.00200 0.00280 0.00370 0.00513 0.00611 0.00676 0.00804 0.00910 0.00989 0.01052 0.01149 0.01372 0.01463 0.01519 0.01658 0.01706 0.01784 0.01819 0.02104 0.02447 0.02617 0.02676 0.02770 0.03027 0.05847 0.06260 0.07503 0.07646 0.09010 0.35279 0.35649 0.36194 0.43436 0.44119 0.45276 0.46735 0.52801 0.52826 0.52833 0.52845 Angle between NR and scaled steps= 4.98 degrees. Angle between quadratic step and forces= 73.64 degrees. 1 2 3 0.02482827 0.00041696 0.00000014 0.00041825 0.00015505 0.00015505 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 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 2.99685 1.82024 3.00144 2.97685 1.91883 3.43198 1.85471 1.91805 3.49114 1.85395 1.82240 1.92315 1.82236 3.48138 1.85472 1.82225 1.84858 3.53252 2.03245 1.79583 1.78450 2.04207 1.97549 1.79968 1.88394 1.74612 1.83824 1.84015 1.58396 1.85686 2.92903 1.59826 1.84245 1.89986 1.81823 1.79501 1.71235 1.63647 3.07815 3.10135 3.01832 2.91259 3.06746 3.05710 3.02803 3.14727 3.04834 3.09436 3.21109 3.11824 -0.84877 -2.78896 -3.04877 1.29423 0.99825 -0.94194 1.74813 -2.68452 -2.28736 -0.43683 -0.43870 1.41183 0.42393 -1.47688 2.68771 0.78689 -1.40695 2.97542 1.80570 -0.10817 -0.40775 1.23691 1.43300 3.07766 -0.25816 1.59777 0.70630 -1.02521 -0.81080 0.99192 0.00002 -0.00002 0.00007 -0.00002 -0.00001 0.00005 -0.00012 0.00000 -0.00003 -0.00005 0.00000 -0.00004 0.00003 -0.00000 -0.00006 -0.00001 -0.00004 -0.00002 -0.00006 0.00002 0.00007 0.00001 -0.00000 -0.00003 -0.00003 -0.00000 -0.00004 -0.00013 0.00007 0.00004 0.00004 -0.00005 -0.00004 -0.00003 0.00005 -0.00002 -0.00007 -0.00004 -0.00010 -0.00002 0.00003 0.00006 -0.00005 0.00002 -0.00009 -0.00000 0.00002 0.00003 0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00000 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00005 -0.00005 -0.00000 -0.00006 -0.00002 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00005 -0.00006 -0.00011 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00128 -0.00001 0.00207 -0.00266 0.00046 0.00833 -0.00054 -0.00016 -0.00208 -0.00002 0.00005 0.00022 0.00005 -0.00758 0.00021 0.00006 -0.00024 0.00443 -0.00816 -0.00589 0.03578 -0.00549 0.00686 -0.02036 -0.02217 -0.00621 -0.00082 -0.00120 0.00646 0.02434 0.00136 -0.00396 -0.00148 -0.00669 0.00102 0.00060 -0.01155 -0.00636 -0.00292 0.00332 0.00185 0.00998 -0.00240 0.00219 -0.00180 0.00150 0.00181 -0.00006 0.00313 0.00164 0.02749 0.05489 0.00821 0.03561 0.02573 0.05312 -0.02527 0.00172 -0.04331 -0.01632 -0.05799 -0.03100 0.00718 0.01542 -0.01335 -0.00511 -0.02445 -0.01621 -0.03585 -0.02584 0.00708 0.00034 0.00492 -0.00182 0.13326 0.13644 -0.13010 -0.11672 0.02184 0.02082 -0.00121 -0.00001 0.00208 -0.00266 0.00052 0.00837 -0.00050 -0.00015 -0.00209 -0.00003 0.00005 0.00023 0.00005 -0.00770 0.00008 0.00006 -0.00022 0.00444 -0.00855 -0.00566 0.03572 -0.00555 0.00671 -0.02039 -0.02225 -0.00636 -0.00088 -0.00125 0.00600 0.02433 0.00064 -0.00408 -0.00150 -0.00666 0.00096 0.00034 -0.01145 -0.00662 -0.00301 0.00319 0.00176 0.00982 -0.00251 0.00206 -0.00198 0.00145 0.00185 0.00006 0.00324 0.00157 0.02767 0.05512 0.00797 0.03542 0.02558 0.05303 -0.02530 0.00154 -0.04320 -0.01636 -0.05808 -0.03124 0.00719 0.01544 -0.01342 -0.00517 -0.02441 -0.01615 -0.03581 -0.02600 0.00733 0.00024 0.00510 -0.00199 0.13323 0.13649 -0.13004 -0.11668 0.02180 0.02056 2.99564 1.82023 3.00352 2.97419 1.91935 3.44035 1.85421 1.91790 3.48904 1.85392 1.82245 1.92338 1.82241 3.47369 1.85480 1.82230 1.84836 3.53697 2.02390 1.79017 1.82022 2.03652 1.98220 1.77929 1.86169 1.73976 1.83736 1.83891 1.58996 1.88118 2.92967 1.59418 1.84095 1.89320 1.81919 1.79535 1.70091 1.62985 3.07513 3.10455 3.02008 2.92241 3.06496 3.05916 3.02605 3.14872 3.05019 3.09443 3.21434 3.11981 -0.82110 -2.73384 -3.04080 1.32965 1.02383 -0.88891 1.72283 -2.68299 -2.33056 -0.45318 -0.49678 1.38059 0.43113 -1.46143 2.67428 0.78173 -1.43136 2.95927 1.76989 -0.13417 -0.40043 1.23715 1.43810 3.07567 -0.12493 1.73425 0.57626 -1.14189 -0.78901 1.01248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000044 0.098932 0.024798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.881828e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 288.2163526663 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) -0.0142952875 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.585866 0.000000 0.963228 2.191715 0.000000 3.332257 3.393793 4.179283 0.000000 1.588296 2.482288 2.199932 3.534742 0.000000 3.102698 2.897430 3.967775 3.251599 2.132181 0.000000 2.589992 3.273774 3.125394 1.816126 3.314727 4.090556 0.000000 3.019148 3.998215 3.460048 2.303771 3.450559 4.405990 0.964370 0.000000 2.596266 1.015402 3.175623 3.741645 3.275159 3.082659 3.979896 4.779173 0.000000 3.023562 1.575491 3.608863 3.481103 3.896200 3.631308 3.780617 4.677264 0.964351 0.000000 1.575281 2.460914 2.145740 2.231316 2.477815 3.560056 1.017689 1.576204 3.306373 3.308932 0.000000 3.085833 2.115246 3.942004 3.210901 2.869531 1.534264 4.101918 4.714403 1.842269 2.307934 3.569258 0.000000 2.595907 3.287076 3.193812 3.878232 1.014986 1.847430 3.975314 3.985044 3.922802 4.575188 3.282875 3.055762 0.000000 3.057769 3.652980 3.473136 4.790402 1.576483 2.343983 4.827128 4.855098 4.227131 5.008642 4.043922 3.458101 0.964292 0.000000 4.002854 3.800201 4.913574 0.981472 3.980508 3.127080 2.797073 3.233654 3.932623 3.667420 3.126488 3.048028 4.143104 5.022436 0.000000 3.663854 3.306382 4.620361 1.546128 3.435082 2.230330 3.160636 3.627741 3.364047 3.291694 3.179042 2.167605 3.511319 4.313888 0.978227 0.000000 3.558973 2.931138 4.462152 3.183083 2.937196 0.981068 4.311672 4.775631 2.809295 3.218261 3.884064 0.981474 2.811011 3.272526 2.845103 1.869329 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:-.243,-1.6651,.3888;-.6664,-.5863,1.4713;-.3655,-2.5888,.6329;1.8748,.8174,-.2865;-.9843,-1.1613,-.9224;-1.3156,.9449,-.9012;2.2076,-.9526,-.0531;2.4624,-1.322,-.9067;-.9654,.1815,2.0648;-.1674,.4853,2.513;1.2623,-1.2903,.1146;-1.1804,1.2679,.5926;-1.3863,-.7028,-1.7338;-2.3045,-.9955,-1.768;1.6587,1.7684,-.3972;.6809,1.7948,-.3854;-1.1835,1.6998,-.2887; 1.5752734 1.4418517 1.2766579 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= 3.35D-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 -458.402264565210 -458.402264565 1 4.568475496949e+02 -1.672018600413e+03 4.685600915851e+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. 5151 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343722. 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= 2.91D+01 1.46D+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= 9.83D-01 1.58D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.28D-02 1.56D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.03D-05 8.77D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 8.67D-08 3.81D-05. 32 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 8.05D-11 9.39D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 5.47D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 291 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.417 -1.103 71.323 1.065 0.981 71.387 65.281 -0.497 65.329 1.080 0.980 64.755 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1292.600S Tue Jul 18 13:21:41 2023 -19.10594 -19.10441 -19.10425 -19.10328 -19.09771 -19.05664 -1.00396 -0.99208 -0.98848 -0.98616 -0.97665 -0.91042 -0.51848 -0.51575 -0.51153 -0.50904 -0.50629 -0.41576 -0.40433 -0.39350 -0.38974 -0.38226 -0.36062 -0.31095 -0.30770 -0.30678 -0.30473 -0.30215 -0.26780 -0.26729 0.01744 0.06262 0.06354 0.07202 0.10248 0.11155 0.12108 0.12442 0.13201 0.15135 0.15729 0.16897 0.17089 0.17793 0.18369 0.19037 0.20768 0.22053 0.22529 0.23198 0.24594 0.25472 0.26357 0.26587 0.27095 0.27856 0.28841 0.29618 0.32104 0.33223 0.37612 0.39197 0.40607 0.46309 0.47995 0.51913 0.52627 0.53093 0.54412 0.56628 0.59686 0.62093 0.62199 0.63177 0.65479 0.66095 0.91513 0.94308 0.96139 0.97854 1.01301 1.02274 1.02662 1.03509 1.04227 1.04874 1.06616 1.08435 1.09351 1.09878 1.10418 1.13952 1.14713 1.15363 1.25286 1.26176 1.27494 1.27850 1.29419 1.30579 1.33037 1.36567 1.38261 1.38814 1.40711 1.43498 1.47251 1.48602 1.49247 1.51479 1.54092 1.55719 1.59861 1.61213 1.62799 1.65767 1.69041 1.72264 1.73429 1.76573 1.77152 1.80052 2.01934 2.03349 2.04024 2.07834 2.11149 2.13376 2.29178 2.29980 2.33757 2.38682 2.47721 2.57700 2.58579 2.61463 2.63652 2.68863 2.71821 2.72968 2.75023 2.77469 2.79201 2.86035 3.02564 3.03783 3.09434 3.09811 3.11129 3.12501 3.13359 3.14602 3.15977 3.16277 3.17026 3.19220 3.26719 3.28210 3.31017 3.32488 3.33164 3.34997 3.38845 3.67370 3.72363 3.73323 3.75070 3.78855 3.89558 3.91860 3.92614 3.93909 3.94760 3.96132 4.96161 5.01318 5.02214 5.05049 5.05943 5.10555 5.10907 5.32552 5.38050 5.39374 5.39562 5.46931 5.59069 5.68354 5.69146 5.72465 5.73325 5.78143 49.89286 49.89774 49.90719 49.92979 49.94728 50.01794 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 -1.138995 0.436507 0.300024 0.399051 0.441821 0.380600 -0.790680 0.302579 -0.779175 0.304170 0.447807 0.379197 -0.799549 0.311827 -0.811905 0.385306 -0.768586 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.838971 -0.040294 -0.038498 -0.045900 -0.027548 -0.008788 -1.00000 -7.65016987e-01 -2.16290892e+00 1.37354761e-02 7.14169363e+01 -1.10308745e+00 7.13231642e+01 1.06548294e+00 9.80545781e-01 7.13866605e+01 -8.0041 -4.0093 -0.0003 0.0009 0.0012 13.5355 27.4292 34.4528 41.0184 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 24.0593 34.2048 40.3017 63.7075 98.2038 178.0775 187.3498 205.0980 221.6658 225.1614 241.0387 253.2074 265.7877 272.8845 284.5628 350.3036 400.4019 524.7189 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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:-.4212,-.042,-1.6007;.4681,1.194,-1.1574;-.6946,-.0646,-2.524;-1.3025,.296,1.5951;.4077,-1.2858,-1.0634;1.6073,-.7846,.6265;-2.3491,.1231,.1209;-2.7735,-.7421,.1576;1.0915,1.9053,-.7879;.5196,2.5416,-.3428;-1.6324,.0409,-.5969;1.6868,.7433,.5117;.932,-2.0088,-.5811;1.6348,-2.2676,-1.1885;-.7059,.3967,2.3678;.189,.253,1.9999;1.8365,.0128,1.15; 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/ CONF26 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 30 288.2163526663 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) -0.0142952875 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.585866 0.000000 0.963228 2.191715 0.000000 3.332257 3.393793 4.179283 0.000000 1.588296 2.482288 2.199932 3.534742 0.000000 3.102698 2.897430 3.967775 3.251599 2.132181 0.000000 2.589992 3.273774 3.125394 1.816126 3.314727 4.090556 0.000000 3.019148 3.998215 3.460048 2.303771 3.450559 4.405990 0.964370 0.000000 2.596266 1.015402 3.175623 3.741645 3.275159 3.082659 3.979896 4.779173 0.000000 3.023562 1.575491 3.608863 3.481103 3.896200 3.631308 3.780617 4.677264 0.964351 0.000000 1.575281 2.460914 2.145740 2.231316 2.477815 3.560056 1.017689 1.576204 3.306373 3.308932 0.000000 3.085833 2.115246 3.942004 3.210901 2.869531 1.534264 4.101918 4.714403 1.842269 2.307934 3.569258 0.000000 2.595907 3.287076 3.193812 3.878232 1.014986 1.847430 3.975314 3.985044 3.922802 4.575188 3.282875 3.055762 0.000000 3.057769 3.652980 3.473136 4.790402 1.576483 2.343983 4.827128 4.855098 4.227131 5.008642 4.043922 3.458101 0.964292 0.000000 4.002854 3.800201 4.913574 0.981472 3.980508 3.127080 2.797073 3.233654 3.932623 3.667420 3.126488 3.048028 4.143104 5.022436 0.000000 3.663854 3.306382 4.620361 1.546128 3.435082 2.230330 3.160636 3.627741 3.364047 3.291694 3.179042 2.167605 3.511319 4.313888 0.978227 0.000000 3.558973 2.931138 4.462152 3.183083 2.937196 0.981068 4.311672 4.775631 2.809295 3.218261 3.884064 0.981474 2.811011 3.272526 2.845103 1.869329 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:-.243,-1.6651,.3888;-.6664,-.5863,1.4713;-.3655,-2.5888,.6329;1.8748,.8174,-.2865;-.9843,-1.1613,-.9224;-1.3156,.9449,-.9012;2.2076,-.9526,-.0531;2.4624,-1.322,-.9067;-.9654,.1815,2.0648;-.1674,.4853,2.513;1.2623,-1.2903,.1146;-1.1804,1.2679,.5926;-1.3863,-.7028,-1.7338;-2.3045,-.9955,-1.768;1.6587,1.7684,-.3972;.6809,1.7948,-.3854;-1.1835,1.6998,-.2887; 1.5752734 1.4418517 1.2766579 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= 3.35D-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 -458.402264565214 -458.402264565 1 4.568475471478e+02 -1.672018599625e+03 4.685600933440e+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. PT46.900S Tue Jul 18 13:21:47 2023 -19.10594 -19.10441 -19.10425 -19.10328 -19.09771 -19.05664 -1.00396 -0.99208 -0.98848 -0.98616 -0.97665 -0.91042 -0.51848 -0.51575 -0.51153 -0.50904 -0.50629 -0.41576 -0.40433 -0.39350 -0.38974 -0.38226 -0.36062 -0.31095 -0.30770 -0.30678 -0.30473 -0.30215 -0.26780 -0.26729 0.01744 0.06262 0.06354 0.07202 0.10248 0.11155 0.12108 0.12442 0.13201 0.15135 0.15729 0.16897 0.17089 0.17793 0.18369 0.19037 0.20768 0.22053 0.22529 0.23198 0.24594 0.25472 0.26357 0.26587 0.27095 0.27856 0.28841 0.29618 0.32104 0.33223 0.37612 0.39197 0.40607 0.46309 0.47995 0.51913 0.52627 0.53093 0.54412 0.56628 0.59686 0.62093 0.62199 0.63177 0.65479 0.66095 0.91513 0.94308 0.96139 0.97854 1.01301 1.02274 1.02662 1.03509 1.04227 1.04874 1.06616 1.08435 1.09351 1.09878 1.10418 1.13952 1.14713 1.15363 1.25286 1.26176 1.27494 1.27850 1.29419 1.30579 1.33037 1.36567 1.38261 1.38814 1.40711 1.43498 1.47251 1.48602 1.49247 1.51479 1.54092 1.55719 1.59861 1.61213 1.62799 1.65767 1.69041 1.72264 1.73429 1.76573 1.77152 1.80052 2.01934 2.03349 2.04024 2.07834 2.11149 2.13376 2.29178 2.29980 2.33757 2.38682 2.47721 2.57700 2.58579 2.61463 2.63652 2.68863 2.71821 2.72968 2.75023 2.77469 2.79201 2.86035 3.02564 3.03783 3.09434 3.09811 3.11129 3.12501 3.13359 3.14602 3.15977 3.16277 3.17026 3.19220 3.26719 3.28210 3.31017 3.32488 3.33164 3.34997 3.38845 3.67370 3.72363 3.73323 3.75070 3.78855 3.89558 3.91860 3.92614 3.93909 3.94760 3.96132 4.96161 5.01318 5.02214 5.05049 5.05943 5.10555 5.10907 5.32552 5.38050 5.39374 5.39562 5.46931 5.59069 5.68354 5.69146 5.72465 5.73325 5.78143 49.89286 49.89774 49.90719 49.92979 49.94728 50.01794 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 -1.138995 0.436507 0.300024 0.399051 0.441821 0.380600 -0.790680 0.302579 -0.779175 0.304170 0.447807 0.379197 -0.799549 0.311827 -0.811905 0.385306 -0.768586 -1.00000 -1.9445 -5.4976 0.0349 5.8314 -55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807 -1.6659 -1.9651 3.6310 -1.1579 3.0349 5.3807 -33.8652 -48.2767 7.8476 -11.5555 -29.3748 -24.6401 16.3264 1.5804 7.1754 7.2668 -574.1750 -513.7829 -410.4269 3.9736 14.1650 -10.5765 11.1757 31.3815 9.5218 -217.9146 -155.9340 -141.7909 37.0286 -2.9531 -5.9548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF26 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022646 RMSD=8.035e-10 Dipole=-0.2321683,-0.6634855,-2.1839182 Quadrupole=-0.6359017,4.900264,-4.2643623,0.0182403,0.6812911,2.3554637 PG=C01 [X(H11O6)] 0 -0.4211496114 -0.0419883292 -1.6006976983 0 0.4681448245 1.193982313 -1.1574127953 0 -0.6946029321 -0.0645978222 -2.5240175776 0 -1.3025351938 0.2959776372 1.595061018 0 0.40769347 -1.285788406 -1.0634229343 0 1.6073009228 -0.7846348808 0.626542314 0 -2.3490819432 0.1231124322 0.1208934416 0 -2.7734601338 -0.7420826129 0.1576423917 0 1.0914537291 1.9053316778 -0.7879420778 0 0.5195676066 2.541559371 -0.3428194544 0 -1.6323974059 0.0408590342 -0.5969423407 0 1.6868086701 0.7432582906 0.51170969 0 0.9319837067 -2.008767521 -0.5811185687 0 1.6348007023 -2.2675508018 -1.1885221891 0 -0.7059172099 0.39668866 2.3678425474 0 0.1890236281 0.2529951631 1.999927363 0 1.8365325946 0.0128451535 1.1499662355 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:-.4212,-.042,-1.6007;.4681,1.194,-1.1574;-.6946,-.0646,-2.524;-1.3025,.296,1.5951;.4077,-1.2858,-1.0634;1.6073,-.7846,.6265;-2.3491,.1231,.1209;-2.7735,-.7421,.1576;1.0915,1.9053,-.7879;.5196,2.5416,-.3428;-1.6324,.0409,-.5969;1.6868,.7433,.5117;.932,-2.0088,-.5811;1.6348,-2.2676,-1.1885;-.7059,.3967,2.3678;.189,.253,1.9999;1.8365,.0128,1.15; 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/ CONF26 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 30 288.2163526663 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) -0.0142952875 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.585866 0.000000 0.963228 2.191715 0.000000 3.332257 3.393793 4.179283 0.000000 1.588296 2.482288 2.199932 3.534742 0.000000 3.102698 2.897430 3.967775 3.251599 2.132181 0.000000 2.589992 3.273774 3.125394 1.816126 3.314727 4.090556 0.000000 3.019148 3.998215 3.460048 2.303771 3.450559 4.405990 0.964370 0.000000 2.596266 1.015402 3.175623 3.741645 3.275159 3.082659 3.979896 4.779173 0.000000 3.023562 1.575491 3.608863 3.481103 3.896200 3.631308 3.780617 4.677264 0.964351 0.000000 1.575281 2.460914 2.145740 2.231316 2.477815 3.560056 1.017689 1.576204 3.306373 3.308932 0.000000 3.085833 2.115246 3.942004 3.210901 2.869531 1.534264 4.101918 4.714403 1.842269 2.307934 3.569258 0.000000 2.595907 3.287076 3.193812 3.878232 1.014986 1.847430 3.975314 3.985044 3.922802 4.575188 3.282875 3.055762 0.000000 3.057769 3.652980 3.473136 4.790402 1.576483 2.343983 4.827128 4.855098 4.227131 5.008642 4.043922 3.458101 0.964292 0.000000 4.002854 3.800201 4.913574 0.981472 3.980508 3.127080 2.797073 3.233654 3.932623 3.667420 3.126488 3.048028 4.143104 5.022436 0.000000 3.663854 3.306382 4.620361 1.546128 3.435082 2.230330 3.160636 3.627741 3.364047 3.291694 3.179042 2.167605 3.511319 4.313888 0.978227 0.000000 3.558973 2.931138 4.462152 3.183083 2.937196 0.981068 4.311672 4.775631 2.809295 3.218261 3.884064 0.981474 2.811011 3.272526 2.845103 1.869329 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:-.243,-1.6651,.3888;-.6664,-.5863,1.4713;-.3655,-2.5888,.6329;1.8748,.8174,-.2865;-.9843,-1.1613,-.9224;-1.3156,.9449,-.9012;2.2076,-.9526,-.0531;2.4624,-1.322,-.9067;-.9654,.1815,2.0648;-.1674,.4853,2.513;1.2623,-1.2903,.1146;-1.1804,1.2679,.5926;-1.3863,-.7028,-1.7338;-2.3045,-.9955,-1.768;1.6587,1.7684,-.3972;.6809,1.7948,-.3854;-1.1835,1.6998,-.2887; 1.5752734 1.4418517 1.2766579 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= 3.35D-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 -458.402264565214 -458.402264565 1 4.568475471478e+02 -1.672018599625e+03 4.685600933440e+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. PT298.800S Tue Jul 18 13:22:29 2023 -19.10594 -19.10441 -19.10425 -19.10328 -19.09771 -19.05664 -1.00396 -0.99208 -0.98848 -0.98616 -0.97665 -0.91042 -0.51848 -0.51575 -0.51153 -0.50904 -0.50629 -0.41576 -0.40433 -0.39350 -0.38974 -0.38226 -0.36062 -0.31095 -0.30770 -0.30678 -0.30473 -0.30215 -0.26780 -0.26729 0.01744 0.06262 0.06354 0.07202 0.10248 0.11155 0.12108 0.12442 0.13201 0.15135 0.15729 0.16897 0.17089 0.17793 0.18369 0.19037 0.20768 0.22053 0.22529 0.23198 0.24594 0.25472 0.26357 0.26587 0.27095 0.27856 0.28841 0.29618 0.32104 0.33223 0.37612 0.39197 0.40607 0.46309 0.47995 0.51913 0.52627 0.53093 0.54412 0.56628 0.59686 0.62093 0.62199 0.63177 0.65479 0.66095 0.91513 0.94308 0.96139 0.97854 1.01301 1.02274 1.02662 1.03509 1.04227 1.04874 1.06616 1.08435 1.09351 1.09878 1.10418 1.13952 1.14713 1.15363 1.25286 1.26176 1.27494 1.27850 1.29419 1.30579 1.33037 1.36567 1.38261 1.38814 1.40711 1.43498 1.47251 1.48602 1.49247 1.51479 1.54092 1.55719 1.59861 1.61213 1.62799 1.65767 1.69041 1.72264 1.73429 1.76573 1.77152 1.80052 2.01934 2.03349 2.04024 2.07834 2.11149 2.13376 2.29178 2.29980 2.33757 2.38682 2.47721 2.57700 2.58579 2.61463 2.63652 2.68863 2.71821 2.72968 2.75023 2.77469 2.79201 2.86035 3.02564 3.03783 3.09434 3.09811 3.11129 3.12501 3.13359 3.14602 3.15977 3.16277 3.17026 3.19220 3.26719 3.28210 3.31017 3.32488 3.33164 3.34997 3.38845 3.67370 3.72363 3.73323 3.75070 3.78855 3.89558 3.91860 3.92614 3.93909 3.94760 3.96132 4.96161 5.01318 5.02214 5.05049 5.05943 5.10555 5.10907 5.32552 5.38050 5.39374 5.39562 5.46931 5.59069 5.68354 5.69146 5.72465 5.73325 5.78143 49.89286 49.89774 49.90719 49.92979 49.94728 50.01794 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 -1.138995 0.436507 0.300024 0.399051 0.441821 0.380600 -0.790680 0.302579 -0.779175 0.304170 0.447807 0.379197 -0.799549 0.311827 -0.811905 0.385306 -0.768586 -1.00000 -1.9445 -5.4976 0.0349 5.8314 -55.3159 -55.6151 -50.0190 -1.1579 3.0349 5.3807 -1.6659 -1.9651 3.6310 -1.1579 3.0349 5.3807 -33.8652 -48.2767 7.8476 -11.5555 -29.3748 -24.6401 16.3264 1.5804 7.1754 7.2668 -574.1750 -513.7829 -410.4269 3.9736 14.1650 -10.5765 11.1757 31.3815 9.5218 -217.9146 -155.9340 -141.7909 37.0286 -2.9531 -5.9548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/CONF26 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4022646 RMSD=8.035e-10 Dipole=-0.2321683,-0.6634855,-2.1839182 Quadrupole=-0.6359017,4.900264,-4.2643623,0.0182403,0.6812911,2.3554637 PG=C01 [X(H11O6)] 0 -0.4211496114 -0.0419883292 -1.6006976983 0 0.4681448245 1.193982313 -1.1574127953 0 -0.6946029321 -0.0645978222 -2.5240175776 0 -1.3025351938 0.2959776372 1.595061018 0 0.40769347 -1.285788406 -1.0634229343 0 1.6073009228 -0.7846348808 0.626542314 0 -2.3490819432 0.1231124322 0.1208934416 0 -2.7734601338 -0.7420826129 0.1576423917 0 1.0914537291 1.9053316778 -0.7879420778 0 0.5195676066 2.541559371 -0.3428194544 0 -1.6323974059 0.0408590342 -0.5969423407 0 1.6868086701 0.7432582906 0.51170969 0 0.9319837067 -2.008767521 -0.5811185687 0 1.6348007023 -2.2675508018 -1.1885221891 0 -0.7059172099 0.39668866 2.3678425474 0 0.1890236281 0.2529951631 1.999927363 0 1.8365325946 0.0128451535 1.1499662355 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:-.4212,-.042,-1.6007;.4681,1.194,-1.1574;-.6946,-.0646,-2.524;-1.3025,.296,1.5951;.4077,-1.2858,-1.0634;1.6073,-.7846,.6265;-2.3491,.1231,.1209;-2.7735,-.7421,.1576;1.0915,1.9053,-.7879;.5196,2.5416,-.3428;-1.6324,.0409,-.5969;1.6868,.7433,.5117;.932,-2.0088,-.5811;1.6348,-2.2676,-1.1885;-.7059,.3967,2.3678;.189,.253,1.9999;1.8365,.0128,1.15; 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/ CONF26 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 30 288.2163526663 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) -0.0142952875 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.585866 0.000000 0.963228 2.191715 0.000000 3.332257 3.393793 4.179283 0.000000 1.588296 2.482288 2.199932 3.534742 0.000000 3.102698 2.897430 3.967775 3.251599 2.132181 0.000000 2.589992 3.273774 3.125394 1.816126 3.314727 4.090556 0.000000 3.019148 3.998215 3.460048 2.303771 3.450559 4.405990 0.964370 0.000000 2.596266 1.015402 3.175623 3.741645 3.275159 3.082659 3.979896 4.779173 0.000000 3.023562 1.575491 3.608863 3.481103 3.896200 3.631308 3.780617 4.677264 0.964351 0.000000 1.575281 2.460914 2.145740 2.231316 2.477815 3.560056 1.017689 1.576204 3.306373 3.308932 0.000000 3.085833 2.115246 3.942004 3.210901 2.869531 1.534264 4.101918 4.714403 1.842269 2.307934 3.569258 0.000000 2.595907 3.287076 3.193812 3.878232 1.014986 1.847430 3.975314 3.985044 3.922802 4.575188 3.282875 3.055762 0.000000 3.057769 3.652980 3.473136 4.790402 1.576483 2.343983 4.827128 4.855098 4.227131 5.008642 4.043922 3.458101 0.964292 0.000000 4.002854 3.800201 4.913574 0.981472 3.980508 3.127080 2.797073 3.233654 3.932623 3.667420 3.126488 3.048028 4.143104 5.022436 0.000000 3.663854 3.306382 4.620361 1.546128 3.435082 2.230330 3.160636 3.627741 3.364047 3.291694 3.179042 2.167605 3.511319 4.313888 0.978227 0.000000 3.558973 2.931138 4.462152 3.183083 2.937196 0.981068 4.311672 4.775631 2.809295 3.218261 3.884064 0.981474 2.811011 3.272526 2.845103 1.869329 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:-.243,-1.6651,.3888;-.6664,-.5863,1.4713;-.3655,-2.5888,.6329;1.8748,.8174,-.2865;-.9843,-1.1613,-.9224;-1.3156,.9449,-.9012;2.2076,-.9526,-.0531;2.4624,-1.322,-.9067;-.9654,.1815,2.0648;-.1674,.4853,2.513;1.2623,-1.2903,.1146;-1.1804,1.2679,.5926;-1.3863,-.7028,-1.7338;-2.3045,-.9955,-1.768;1.6587,1.7684,-.3972;.6809,1.7948,-.3854;-1.1835,1.6998,-.2887; 1.5752734 1.4418517 1.2766579 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= 2.22D-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 -458.406401726551 -458.417942692694 -0.011540966143 -458.418001605383 -0.000058912689 -458.418014293541 -0.000012688158 -458.418021283553 -0.000006990012 -458.418021331832 -0.000000048279 -458.418021336996 -0.000000005165 -458.418021337427 -0.000000000431 -458.418021337439 -0.000000000012 -458.418021337 9 4.568025047393e+02 -1.672165627756e+03 4.687364071111e+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. PT456.900S Tue Jul 18 13:23:27 2023 -19.10569 -19.10418 -19.10402 -19.10307 -19.09769 -19.05642 -1.00273 -0.99096 -0.98729 -0.98498 -0.97544 -0.90965 -0.51723 -0.51446 -0.51036 -0.50786 -0.50508 -0.41538 -0.40445 -0.39375 -0.38997 -0.38257 -0.36057 -0.31117 -0.30794 -0.30696 -0.30489 -0.30249 -0.26762 -0.26713 0.01627 0.06077 0.06209 0.07002 0.10091 0.10951 0.12035 0.12362 0.13078 0.15028 0.15580 0.16741 0.16913 0.17565 0.18175 0.18791 0.20532 0.21607 0.22179 0.22949 0.24212 0.25108 0.25843 0.26101 0.26624 0.27502 0.28609 0.29208 0.31690 0.32953 0.36464 0.37249 0.38445 0.45189 0.45654 0.50063 0.50491 0.50854 0.52104 0.53668 0.54578 0.55611 0.56589 0.58283 0.59116 0.60045 0.61717 0.62355 0.63011 0.65914 0.67114 0.69070 0.71589 0.72271 0.73598 0.76280 0.77390 0.78958 0.79825 0.81618 0.82588 0.86518 0.87393 0.88375 0.88837 0.89623 0.91961 0.93470 0.94152 0.95369 0.95478 0.97194 0.97852 0.99030 1.00710 1.01001 1.02566 1.03027 1.03218 1.05266 1.06249 1.07916 1.08436 1.09043 1.09979 1.10343 1.12413 1.13116 1.17216 1.17392 1.19224 1.21289 1.21902 1.22634 1.25849 1.28905 1.29225 1.30686 1.33242 1.35755 1.36271 1.37683 1.39701 1.40751 1.44554 1.47866 1.48778 1.52150 1.53521 1.55573 1.56286 1.59268 1.60345 1.61389 1.62652 1.64059 1.66521 1.67961 1.71938 1.73214 1.75747 1.86915 1.89612 1.91023 1.99876 2.04107 2.18528 2.22054 2.23903 2.25989 2.31461 2.33245 2.44087 2.70512 2.72730 2.75662 2.76419 2.77003 2.78305 2.81607 2.85114 2.88598 2.92094 2.93906 3.10575 3.11470 3.14724 3.15319 3.17010 3.21081 3.21609 3.23509 3.25847 3.29166 3.29874 3.31709 3.33968 3.37435 3.38482 3.38827 3.42719 3.44353 3.45058 3.46971 3.48494 3.49797 3.50857 3.54008 3.55604 3.57274 3.58898 3.62139 3.68689 3.70112 3.79730 3.88481 3.91611 3.95274 3.97344 4.02876 4.03090 4.06756 4.10634 4.11844 4.12601 4.14554 4.16210 4.19449 4.21934 4.24910 4.25993 4.31912 4.32462 4.34433 4.38491 4.41745 4.66193 4.66980 4.67631 4.75262 4.77103 4.78956 4.88677 4.90320 4.93929 4.94878 4.95277 5.01403 5.02575 5.03088 5.03729 5.04703 5.07474 5.12966 5.15568 5.16157 5.19767 5.21970 5.23593 5.24242 5.26181 5.27453 5.28247 5.30702 5.31821 5.32435 5.33144 5.34617 5.35945 5.37160 5.37981 5.41074 5.42632 5.45362 5.46990 5.49326 5.49808 5.54290 5.56395 5.59082 5.59230 5.61112 5.61372 5.61986 5.62972 5.64894 5.66297 5.70749 5.71120 5.72563 5.76640 5.83904 5.91190 5.91633 5.93769 5.95947 6.86136 6.88163 6.88325 6.97157 6.99467 6.99810 7.02841 7.05869 7.07872 7.10094 7.17082 14.34423 14.35921 14.36501 14.37147 14.38091 14.38952 14.39448 14.39839 14.40765 14.40924 14.42834 14.45099 14.46742 14.46865 14.47470 14.49876 14.50550 14.55608 14.55889 14.66021 14.67725 14.68648 14.69063 14.70716 14.93852 15.03852 15.04144 15.04538 15.09098 15.09346 50.03129 50.03728 50.04340 50.04770 50.07211 50.13464 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 -1.176489 0.552356 0.265762 0.442405 0.550493 0.408697 -0.868369 0.285119 -0.859447 0.281438 0.560392 0.413315 -0.870247 0.287286 -0.885126 0.429297 -0.816882 -1.00000 -1.8418 -5.0964 0.0054 5.4190 -54.5162 -54.9935 -49.4948 -1.1019 2.8948 5.1883 -1.5147 -1.9920 3.5067 -1.1019 2.8948 5.1883 -31.9074 -44.7840 7.1164 -11.0313 -27.7331 -23.5765 15.5051 1.9326 6.8598 7.0404 -567.1473 -507.8143 -406.0093 4.8868 13.4508 -9.3596 9.5108 30.0566 10.1266 -214.4079 -153.6542 -141.4030 35.7607 -3.3674 -6.1932 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-178 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF26water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.4180213 RMSD=5.301e-09 Dipole=-0.2017542,-0.627724,-2.0274854 Quadrupole=-0.5773836,4.7195348,-4.1421512,0.0180164,0.5922793,2.253578 PG=C01 [X(H11O6)] 0 -0.4211496114 -0.0419883292 -1.6006976983 0 0.4681448245 1.193982313 -1.1574127953 0 -0.6946029321 -0.0645978222 -2.5240175776 0 -1.3025351938 0.2959776372 1.595061018 0 0.40769347 -1.285788406 -1.0634229343 0 1.6073009228 -0.7846348808 0.626542314 0 -2.3490819432 0.1231124322 0.1208934416 0 -2.7734601338 -0.7420826129 0.1576423917 0 1.0914537291 1.9053316778 -0.7879420778 0 0.5195676066 2.541559371 -0.3428194544 0 -1.6323974059 0.0408590342 -0.5969423407 0 1.6868086701 0.7432582906 0.51170969 0 0.9319837067 -2.008767521 -0.5811185687 0 1.6348007023 -2.2675508018 -1.1885221891 0 -0.7059172099 0.39668866 2.3678425474 0 0.1890236281 0.2529951631 1.999927363 0 1.8365325946 0.0128451535 1.1499662355