Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF30 gas 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 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:.4532,.381,-1.487;1.6106,1.1702,-.8215;.2222,.4853,-2.4093;-.666,1.0397,-.4397;.3143,-.9335,-.9514;.7799,-.8679,1.1916;-2.6865,-1.2359,.0062;-1.8497,-1.692,-.1375;2.2167,1.6848,-.1941;1.6205,2.3503,.1557;-2.3973,-.3217,.1438;1.6366,.3855,1.2556;.2258,-1.8304,-.4143;.9667,-2.3731,-.6845;-1.2086,1.3226,.3463;-.7034,.9478,1.078;1.1079,-.2012,1.8183; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187238/Gau-12306.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187238/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF30 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5509 0.9565 1.6683 1.4262 1.0128 0.9961 1.0492 1.9524 0.9721 0.9639 0.9686 2.0984 0.9596 2.0313 2.0391 0.9697 0.9573 0.9649 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 A21 A22 A23 A24 2 2 2 3 3 4 13 8 7 2 2 10 7 9 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 6 7 8 9 9 9 11 12 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 17 11 13 10 12 12 15 17 6 8 14 8 14 14 11 16 16 12 122.5801 91.7422 112.3664 113.5931 116.0477 93.6017 164.6133 102.0367 155.4533 101.9115 86.918 90.3478 161.661 163.0995 88.6098 95.4252 105.9503 98.0283 106.9825 147.1468 90.5772 101.7053 93.8588 102.9923 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 A25 A26 A27 A28 A29 A30 1 1 1 1 1 1 2 4 5 2 4 5 9 15 13 9 15 13 6 6 7 6 6 7 -1 -1 -1 -2 -2 -2 170.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.8667 178.6437 189.8253 177.4487 189.0736 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 17 17 17 13 11 8 7 7 7 2 10 7 7 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 8 8 9 9 11 11 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 17 8 11 13 13 13 12 12 15 15 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 8 14 12 13 15 5 6 14 17 17 4 16 6 94.3105 -176.3815 -23.0267 66.2813 -115.6726 -26.3646 33.6944 131.2292 -72.1374 -176.6785 -79.1437 77.4897 -58.5506 38.9842 -164.3825 -152.6501 -58.7499 79.9359 173.8362 -40.286 53.6142 -9.9177 -105.2014 96.3429 -21.1722 -6.0804 -0.5273 -34.4557 54.9016 -165.4443 -39.8931 62.0171 43.7808 -57.9918 60.3398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 204 A 198 A 304 204 291.4200370399 17 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 3.11D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 27 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00077 0.00226 0.00355 0.00529 0.00719 0.01021 0.01372 0.01695 0.01991 0.02298 0.02814 0.03293 0.03683 0.03886 0.04245 0.04528 0.05191 0.05350 0.05546 0.06320 0.06692 0.07515 0.08839 0.08957 0.10087 0.10519 0.11343 0.11712 0.12937 0.15386 0.17525 0.19917 0.21177 0.38043 0.44267 0.47604 0.50844 0.51413 0.52900 0.54082 0.55005 0.55937 0.56153 0.63062 -3.85407474e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.96985 1.81377 3.32347 2.81058 1.92412 1.87349 1.97007 3.68197 1.84254 1.83544 1.84240 3.76645 1.81691 3.67549 3.74793 1.84464 1.81420 1.83535 2.12783 1.64889 1.89880 2.06698 2.04152 1.56854 2.81965 1.77136 2.74468 1.80802 1.54811 1.80615 2.79235 2.85878 1.57010 1.73120 1.85397 1.72243 2.05220 2.35494 1.65404 1.77792 1.72977 1.80186 2.95676 2.86382 3.09590 3.25025 3.12433 3.32920 1.45206 -3.04866 -0.76114 1.02132 -2.33227 -0.54980 0.59642 2.30611 -1.45072 3.12329 -1.45021 1.07615 -1.03933 0.67036 -3.08647 -2.57615 -0.84374 1.41218 -3.13860 -0.67909 1.05332 0.10686 -1.62611 1.99797 -0.70826 -0.03304 -0.01894 -0.71191 0.88289 -2.87849 -0.52235 1.28699 0.78999 -1.00506 1.06937 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00008 0.00000 0.00000 0.00004 -0.00019 0.00001 0.00002 -0.00000 -0.00045 0.00000 -0.00009 0.00022 0.00001 0.00001 0.00001 0.00002 -0.00026 0.00018 -0.00008 0.00014 -0.00012 -0.00008 0.00000 0.00007 -0.00001 0.00003 -0.00016 -0.00010 -0.00014 0.00002 0.00017 -0.00007 0.00004 0.00004 -0.00013 0.00000 -0.00001 -0.00036 -0.00002 -0.00003 0.00006 0.00006 0.00005 -0.00008 -0.00002 0.00004 -0.00013 0.00039 0.00023 0.00059 0.00043 -0.00046 -0.00044 -0.00052 -0.00004 -0.00001 -0.00009 -0.00016 -0.00014 -0.00021 -0.00006 -0.00042 0.00022 -0.00013 0.00013 -0.00022 0.00153 0.00136 0.00147 -0.00151 -0.00034 -0.00015 0.00048 0.00053 0.00048 -0.00067 -0.00068 0.00013 0.00018 0.00070 0.00000 0.00000 -0.00007 -0.00006 -0.00001 0.00000 -0.00000 -0.00026 0.00002 0.00001 -0.00000 -0.00038 -0.00000 -0.00026 -0.00021 0.00001 -0.00000 0.00001 -0.00006 0.00001 -0.00000 -0.00002 -0.00002 0.00017 0.00002 0.00002 0.00003 0.00004 -0.00004 -0.00027 0.00007 0.00010 0.00002 0.00002 0.00003 -0.00007 -0.00011 0.00012 -0.00001 -0.00003 -0.00003 0.00001 -0.00004 -0.00013 -0.00010 -0.00004 0.00007 0.00011 0.00026 -0.00003 0.00030 0.00001 0.00011 -0.00018 0.00007 -0.00000 0.00020 -0.00003 -0.00011 0.00010 0.00003 -0.00005 0.00016 0.00007 0.00003 0.00013 0.00008 0.00007 0.00002 0.00007 0.00005 0.00009 -0.00003 -0.00010 -0.00008 0.00009 0.00010 -0.00008 0.00034 0.00036 0.00015 0.00019 -0.00023 0.00004 0.00000 -0.00003 -0.00013 -0.00001 0.00000 0.00004 -0.00045 0.00003 0.00003 -0.00001 -0.00083 0.00000 -0.00034 0.00000 0.00002 0.00001 0.00002 -0.00004 -0.00025 0.00018 -0.00010 0.00011 0.00005 -0.00006 0.00002 0.00010 0.00003 -0.00001 -0.00043 -0.00003 -0.00005 0.00003 0.00019 -0.00004 -0.00004 -0.00007 -0.00001 -0.00001 -0.00005 -0.00039 -0.00001 -0.00007 -0.00007 -0.00003 0.00001 -0.00001 0.00009 0.00030 -0.00016 0.00069 0.00023 0.00070 0.00025 -0.00039 -0.00044 -0.00031 -0.00007 -0.00012 0.00000 -0.00013 -0.00019 -0.00006 0.00001 -0.00039 0.00034 -0.00005 0.00020 -0.00020 0.00160 0.00141 0.00157 -0.00154 -0.00043 -0.00023 0.00058 0.00064 0.00040 -0.00033 -0.00032 0.00028 0.00037 0.00047 2.96988 1.81377 3.32345 2.81044 1.92412 1.87349 1.97011 3.68153 1.84257 1.83547 1.84240 3.76562 1.81691 3.67515 3.74794 1.84466 1.81420 1.83537 2.12778 1.64864 1.89898 2.06688 2.04163 1.56859 2.81959 1.77138 2.74478 1.80805 1.54811 1.80572 2.79232 2.85873 1.57013 1.73139 1.85393 1.72239 2.05213 2.35493 1.65403 1.77788 1.72939 1.80185 2.95668 2.86375 3.09587 3.25027 3.12431 3.32929 1.45235 -3.04882 -0.76046 1.02156 -2.33156 -0.54955 0.59603 2.30567 -1.45103 3.12321 -1.45033 1.07615 -1.03946 0.67017 -3.08653 -2.57614 -0.84413 1.41253 -3.13865 -0.67889 1.05312 0.10846 -1.62470 1.99954 -0.70981 -0.03347 -0.01917 -0.71134 0.88353 -2.87809 -0.52268 1.28667 0.79026 -1.00469 1.06984 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001129 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.927028e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5716 0.9598 1.7587 1.4873 1.0182 0.9914 1.0425 1.9484 0.975 0.9713 0.975 1.9931 0.9615 1.945 1.9833 0.9761 0.96 0.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 13 8 7 2 2 10 7 9 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 6 7 8 9 9 9 11 12 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 17 11 13 10 12 12 15 17 6 8 14 8 14 14 11 16 16 12 121.9154 94.4747 108.7935 118.4293 116.9705 89.8706 161.5543 101.4916 157.2586 103.5918 88.7002 103.4847 159.9897 163.7958 89.96 99.1904 106.2246 98.6879 117.5822 134.9278 94.7694 101.8676 99.1086 103.2392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 1 1 1 1 1 2 4 5 2 4 9 15 13 9 15 6 6 7 6 6 -1 -1 -1 -2 -2 169.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.0849 177.382 186.2259 179.0106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 17 17 17 13 11 8 7 7 7 2 10 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 8 8 9 9 11 11 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 17 8 11 13 13 13 12 12 15 15 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 8 14 12 13 15 5 6 14 17 17 4 16 83.1967 -174.6755 -43.6103 58.5174 -133.629 -31.5013 34.1722 132.1303 -83.1202 178.9511 -83.0908 61.6587 -59.5493 38.4088 -176.8417 -147.6023 -48.3428 80.9121 -179.8283 -38.9089 60.3507 6.1227 -93.1691 114.4754 -40.5806 -1.8929 -1.0851 -40.7897 50.5859 -164.9256 -29.9285 73.7389 45.2629 -57.5858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0154731900 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:.4532,.381,-1.487;1.6106,1.1702,-.8215;.2222,.4853,-2.4093;-.666,1.0397,-.4397;.3143,-.9335,-.9514;.7799,-.8679,1.1915;-2.6865,-1.2359,.0061;-1.8497,-1.692,-.1375;2.2167,1.6848,-.1941;1.6205,2.3503,.1557;-2.3973,-.3217,.1438;1.6366,.3855,1.2556;.2259,-1.8304,-.4143;.9667,-2.3731,-.6845;-1.2086,1.3226,.3463;-.7034,.9478,1.078;1.108,-.2012,1.8183; 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2.2242074 1.2070078 1.1603972 -18.96247 -18.96220 -18.96019 -18.95433 -18.95284 -18.92252 -0.86162 -0.84888 -0.84676 -0.84376 -0.83898 -0.77916 -0.38391 -0.37065 -0.36866 -0.36005 -0.35736 -0.28925 -0.25867 -0.24605 -0.23811 -0.23165 -0.21207 -0.16529 -0.16366 -0.15821 -0.15500 -0.15012 -0.13105 -0.12772 0.14395 0.17567 0.19438 0.20444 0.22661 0.23840 0.24955 0.25369 0.26186 0.27875 0.29147 0.29430 0.29673 0.31654 0.32700 0.33440 0.34047 0.34828 0.35582 0.36082 0.36928 0.37271 0.38450 0.39418 0.39872 0.40101 0.41830 0.44495 0.45992 0.48345 0.54922 0.55787 0.57729 0.58964 0.62400 0.66219 0.67133 0.67544 0.68473 0.70069 0.70722 0.72497 0.74751 0.75626 0.78383 0.79237 1.09127 1.09828 1.10925 1.12499 1.13463 1.15705 1.16676 1.16857 1.17300 1.18242 1.18637 1.20145 1.22047 1.23513 1.23872 1.26102 1.27311 1.28205 1.38501 1.40188 1.41659 1.43105 1.44799 1.45466 1.46885 1.49822 1.51311 1.52800 1.53875 1.57824 1.58867 1.61367 1.63621 1.65278 1.68006 1.70353 1.73264 1.75360 1.77054 1.79297 1.85510 1.89332 1.89849 1.92542 1.95074 1.96438 2.14182 2.17474 2.21105 2.23451 2.27445 2.29634 2.34904 2.37858 2.41755 2.45489 2.57439 2.64529 2.68399 2.69967 2.73973 2.82902 2.83158 2.87381 2.88387 2.89105 2.91468 3.00028 3.11972 3.21517 3.27256 3.27373 3.27696 3.28294 3.29372 3.29404 3.30060 3.30733 3.31542 3.32315 3.41815 3.44358 3.48579 3.50316 3.52369 3.55419 3.58444 3.82028 3.83950 3.90510 3.93548 3.94617 4.05854 4.07359 4.08301 4.08538 4.09769 4.12527 5.11127 5.15371 5.17364 5.19746 5.20573 5.22820 5.23684 5.49231 5.50852 5.55316 5.58035 5.61829 5.72514 5.83360 5.85807 5.85978 5.88915 5.96703 50.03540 50.04791 50.05601 50.06312 50.07318 50.16511 1-A. -1.4919 1.0419 -2.1437 2.8119 -75.5084 -48.0090 -49.1633 4.8967 -1.7108 -2.8743 -17.9481 9.5512 8.3969 4.8967 -1.7108 -2.8743 -23.8126 21.6000 -22.2587 -5.7892 1.8652 5.7706 4.7789 -8.9987 -13.4915 6.2696 -1178.7631 -343.4714 -310.7965 43.6948 -40.8004 10.9481 -9.6289 10.9690 -14.2007 -185.4749 -197.7654 -111.1185 -10.2038 2.7178 9.5484 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; 0.000000 1.571576 0.000000 0.959805 2.232927 0.000000 1.758706 2.448300 2.370973 0.000000 1.487292 2.487551 2.104307 2.300711 0.000000 3.023703 2.966188 3.943308 2.884982 2.209147 0.000000 3.924590 5.056986 4.325091 3.084615 3.154429 3.614571 0.000000 3.431432 4.548859 3.884358 2.979990 2.392302 2.990327 0.971274 0.000000 2.575670 1.018202 3.239776 3.132295 3.311856 3.179249 5.769926 5.275113 0.000000 2.933732 1.556045 3.539694 3.065545 3.868066 3.667824 5.947076 5.596042 0.961467 0.000000 3.464944 4.478444 3.933905 2.289853 3.001780 3.330509 0.974958 1.507060 5.146258 5.203517 0.000000 3.000159 2.174823 3.937964 2.938092 2.901115 1.529535 4.756410 4.246565 1.944984 2.362099 4.226406 0.000000 2.519846 3.319753 3.125318 2.989945 1.042516 1.948417 2.913186 1.993122 3.993373 4.598018 3.009505 3.110743 0.000000 2.994311 3.688572 3.466298 3.826483 1.602429 2.539722 3.717314 2.756233 4.327499 5.062794 3.923895 3.595981 0.960031 0.000000 2.725611 3.196125 3.357137 0.991408 3.004963 3.001617 2.918552 3.044364 3.682209 3.480623 1.983320 3.118556 3.457488 4.376128 0.000000 2.927190 3.054930 3.740898 1.523878 2.955859 2.276159 3.163829 3.123716 3.349264 3.235653 2.342374 2.360553 3.236680 4.133645 0.971226 0.000000 3.417521 2.967338 4.376194 3.047425 2.965538 0.975030 4.232182 3.757819 2.895191 3.233630 3.779613 0.976142 2.889868 3.470593 3.005700 2.114677 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:-.6003,.4703,-1.4552;-1.9927,.2072,-.7755;-.5236,.689,-2.3865;.1162,-1.0316,-.886;.2575,1.2337,-.51;-.1588,.5118,1.5359;2.9893,-.2766,-.0556;2.461,.5245,.0941;-2.775,-.0556,-.1791;-2.9064,-.9874,-.3763;2.2933,-.9476,-.1815;-1.5549,-.0801,1.3353;.8149,1.6336,.275;.6295,2.5755,.283;.4878,-1.7564,-.3208;.1455,-1.5205,.557;-.7625,-.1621,1.8994; 2.3086067 1.1756227 1.1628473 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 -5.86957481e-01 4.09916827e-01 -8.43394550e-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 -0.000918325 0.001330881 -0.002610317 0.000947168 0.000813589 -0.000935685 -0.000335681 0.000200784 -0.003664898 0.000252830 0.000795811 -0.001005687 0.000615558 -0.001728342 -0.000904568 -0.001241080 -0.003445249 -0.002009626 -0.004736872 -0.001466268 0.000492738 0.005384961 -0.003357725 -0.001313914 0.002341528 -0.001581635 0.002696639 -0.000765388 0.003709631 0.000687842 0.000643502 0.005116965 0.000399321 0.003469381 0.002141331 -0.002116182 -0.003319799 -0.000545590 0.004495136 0.001458157 -0.002382501 -0.001184294 -0.003445275 -0.000460912 -0.000060228 0.001858276 -0.000259513 0.004059389 -0.002208942 0.001118743 0.002974335 0.005384961 0.002348736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.299149955119 -458.299150238814 -0.000000283694 -458.299150239882 -0.000000001069 -458.299150242041 -0.000000002159 -458.299150242269 -0.000000000228 -458.299150242278 -0.000000000009 -458.299150242 6 4.568481823915e+02 -1.676968100656e+03 4.708235820208e+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) PT7785.600S Tue Jul 18 13:27:17 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 -1.110734 0.441256 0.246733 0.413921 0.464429 0.376137 -0.660198 0.331153 -0.680824 0.224790 0.326113 0.319971 -0.824046 0.248587 -0.687505 0.261189 -0.690972 -1.00000 -18.96854 -18.96480 -18.95897 -18.94983 -18.94297 -18.91614 -0.86002 -0.85043 -0.84289 -0.83865 -0.82797 -0.76900 -0.38508 -0.37459 -0.36362 -0.35297 -0.34703 -0.28245 -0.25660 -0.24596 -0.23441 -0.22648 -0.21028 -0.16847 -0.16493 -0.15533 -0.14859 -0.14062 -0.12330 -0.12265 0.14385 0.17154 0.19571 0.20588 0.22764 0.24054 0.25008 0.25580 0.26481 0.27767 0.29091 0.29361 0.29566 0.32624 0.33628 0.34043 0.35140 0.35263 0.35938 0.36708 0.37229 0.37664 0.38389 0.38775 0.39532 0.40744 0.41288 0.44093 0.45123 0.46521 0.52809 0.56484 0.57187 0.59757 0.61798 0.65143 0.67481 0.68403 0.69224 0.70337 0.71465 0.72882 0.74857 0.75120 0.78276 0.78773 1.09969 1.10320 1.11578 1.12441 1.13613 1.15662 1.16932 1.17797 1.18067 1.18789 1.19074 1.21096 1.21971 1.23914 1.24629 1.26294 1.27001 1.29242 1.38512 1.40127 1.40706 1.42610 1.44047 1.44377 1.48389 1.50185 1.52678 1.53190 1.54689 1.56648 1.59689 1.60671 1.64534 1.66188 1.68554 1.71177 1.72185 1.76140 1.77090 1.79501 1.84975 1.88080 1.91274 1.92921 1.96458 1.97338 2.14616 2.16219 2.21373 2.23841 2.28564 2.31664 2.37734 2.38715 2.43318 2.47403 2.56460 2.65596 2.66910 2.68774 2.74642 2.78250 2.83212 2.86193 2.88780 2.91192 2.91674 2.97925 3.14092 3.20199 3.25158 3.26472 3.28017 3.28164 3.28974 3.29480 3.30106 3.30858 3.31295 3.31439 3.41577 3.43503 3.46784 3.48721 3.51046 3.53143 3.58109 3.82163 3.84783 3.89347 3.89790 3.93837 4.05155 4.06341 4.06742 4.08890 4.09601 4.10978 5.12095 5.17151 5.17335 5.19390 5.21001 5.23441 5.23905 5.49259 5.51253 5.56153 5.57642 5.61339 5.72542 5.83004 5.83426 5.84598 5.87099 5.91097 50.03352 50.03871 50.05978 50.06082 50.07785 50.16500 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 -1.101537 0.428978 0.247694 0.392994 0.435068 0.363021 -0.674160 0.332595 -0.699597 0.220767 0.338121 0.366853 -0.785762 0.249949 -0.685978 0.282073 -0.711081 -1.00000 -8.89701263e-01 8.26045921e-01 -5.78180200e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2614 2.0996 -1.4696 3.4179 -73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786 -17.3650 11.8756 5.4893 6.8195 2.1856 -0.1786 -37.0966 28.6331 -27.5462 -5.8834 -8.2437 1.2073 4.6339 3.8910 4.6458 -2.6456 -1187.5560 -301.0986 -332.5247 70.1858 2.4512 19.4288 -5.3387 20.4721 -1.6062 -175.1629 -201.9825 -103.5628 7.4060 2.6623 0.5650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.2991502 8.83E-9 8.245E-6 -11.7435609,6.8231459,4.920415,-7.1494763,-0.5720858,1.7967603 C01 [X(H11O6)] 1.0369611 0.0267867 -0.8556908 -0.000005897 -0.000014862 0.000012568 0.000007929 0.000007772 0.000010153 0.000001393 0.000000038 0.000003468 -0.000001585 0.000014745 0.000007700 0.000006042 -0.000012285 -0.000004710 0.000004175 -0.000014389 -0.000007912 0.000003505 0.000007246 0.000003537 0.000010258 0.000003656 0.000002624 -0.000008449 -0.000003972 -0.000016827 -0.000000858 -0.000010675 0.000009751 -0.000000419 -0.000007265 -0.000003651 -0.000003699 0.000014018 -0.000001260 -0.000009339 0.000022426 -0.000010708 -0.000001814 -0.000000289 0.000005670 -0.000003766 -0.000010761 -0.000006071 0.000004865 0.000000072 -0.000004377 -0.000002341 0.000004523 0.000000047 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization acidity/ CONF30 gas 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; Optimization acidity/ CONF30 gas 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/gas/CONF30/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 4 5 6 6 7 7 8 9 9 11 12 13 15 2 3 4 5 9 15 13 13 17 8 11 13 10 12 15 17 14 16 1.5716 0.9598 1.7587 1.4873 1.0182 0.9914 1.0425 1.9484 0.975 0.9713 0.975 1.9931 0.9615 1.945 1.9833 0.9761 0.96 0.9712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A21 A22 A23 A24 2 2 2 3 3 4 13 8 7 2 2 10 7 9 5 5 5 6 6 8 4 4 11 6 1 1 1 1 1 1 6 7 8 9 9 9 11 12 13 13 13 13 13 13 15 15 15 17 3 4 5 4 5 5 17 11 13 10 12 12 15 17 6 8 14 8 14 14 11 16 16 12 121.9154 94.4747 108.7935 118.4293 116.9705 89.8706 161.5543 101.4916 157.2586 103.5918 88.7002 103.4847 159.9897 163.7958 89.96 99.1904 106.2246 98.6879 117.5822 134.9278 94.7694 101.8676 99.1086 103.2392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 1 1 1 1 1 1 2 4 5 2 4 5 9 15 13 9 15 13 6 6 7 6 6 7 -1 -1 -1 -2 -2 -2 169.4096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.0849 177.382 186.2259 179.0106 190.7492 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 3 4 4 5 5 2 2 2 3 3 3 4 4 4 2 2 3 3 5 5 17 17 17 13 11 8 7 7 7 2 10 7 7 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 8 8 8 9 9 11 11 12 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 17 8 11 13 13 13 12 12 15 15 17 10 12 10 12 10 12 6 8 14 6 8 14 6 8 14 11 16 11 16 11 16 5 8 14 12 13 15 5 6 14 17 17 4 16 6 83.1967 -174.6755 -43.6103 58.5174 -133.629 -31.5013 34.1722 132.1303 -83.1202 178.9511 -83.0908 61.6587 -59.5493 38.4088 -176.8417 -147.6023 -48.3428 80.9121 -179.8283 -38.9089 60.3507 6.1227 -93.1691 114.4754 -40.5806 -1.8929 -1.0851 -40.7897 50.5859 -164.9256 -29.9285 73.7389 45.2629 -57.5858 61.2703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00044 0.00071 0.00086 0.00165 0.00228 0.00255 0.00330 0.00465 0.00541 0.00646 0.00708 0.00722 0.00887 0.01137 0.01184 0.01333 0.01385 0.01503 0.01737 0.01998 0.02403 0.02580 0.02733 0.02916 0.03094 0.03303 0.04333 0.05377 0.06692 0.07956 0.08332 0.10257 0.10748 0.29357 0.35851 0.42614 0.46041 0.46809 0.47306 0.48787 0.49549 0.53904 0.54178 0.54376 Angle between quadratic step and forces= 70.49 degrees. 1 2 0.00077414 0.00000047 0.00000069 0.00000011 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.96985 1.81377 3.32347 2.81058 1.92412 1.87349 1.97007 3.68197 1.84254 1.83544 1.84240 3.76645 1.81691 3.67549 3.74793 1.84464 1.81420 1.83535 2.12783 1.64889 1.89880 2.06698 2.04152 1.56854 2.81965 1.77136 2.74468 1.80802 1.54811 1.80615 2.79235 2.85878 1.57010 1.73120 1.85397 1.72243 2.05220 2.35494 1.65404 1.77792 1.72977 1.80186 2.95676 2.86382 3.09590 3.25025 3.12433 3.32920 1.45206 -3.04866 -0.76114 1.02132 -2.33227 -0.54980 0.59642 2.30611 -1.45072 3.12329 -1.45021 1.07615 -1.03933 0.67036 -3.08647 -2.57615 -0.84374 1.41218 -3.13860 -0.67909 1.05332 0.10686 -1.62611 1.99797 -0.70826 -0.03304 -0.01894 -0.71191 0.88289 -2.87849 -0.52235 1.28699 0.78999 -1.00506 1.06937 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00000 0.00054 -0.00063 -0.00008 -0.00007 0.00012 -0.00073 0.00005 0.00004 -0.00004 -0.00163 -0.00000 -0.00034 0.00025 0.00001 -0.00001 0.00003 -0.00022 -0.00055 0.00039 0.00001 -0.00002 0.00048 -0.00002 -0.00002 0.00067 0.00000 -0.00014 -0.00151 -0.00035 -0.00015 0.00014 0.00059 0.00023 -0.00054 0.00008 -0.00017 0.00011 -0.00008 -0.00076 0.00003 -0.00006 -0.00048 -0.00050 0.00006 -0.00001 0.00033 0.00167 0.00011 0.00227 0.00071 0.00193 0.00037 -0.00064 -0.00121 -0.00076 -0.00036 -0.00093 -0.00048 -0.00013 -0.00070 -0.00025 0.00003 -0.00076 0.00075 -0.00004 0.00046 -0.00033 0.00217 0.00157 0.00252 -0.00182 -0.00020 -0.00127 0.00072 0.00087 -0.00028 -0.00115 -0.00123 0.00119 0.00134 0.00108 0.00023 -0.00000 0.00054 -0.00063 -0.00008 -0.00007 0.00012 -0.00073 0.00005 0.00004 -0.00004 -0.00163 -0.00000 -0.00034 0.00025 0.00001 -0.00001 0.00003 -0.00022 -0.00055 0.00039 0.00001 -0.00002 0.00048 -0.00002 -0.00002 0.00067 0.00000 -0.00014 -0.00151 -0.00035 -0.00015 0.00014 0.00059 0.00023 -0.00054 0.00008 -0.00017 0.00011 -0.00008 -0.00076 0.00003 -0.00006 -0.00048 -0.00050 0.00006 -0.00001 0.00033 0.00167 0.00011 0.00227 0.00071 0.00193 0.00037 -0.00064 -0.00121 -0.00076 -0.00036 -0.00093 -0.00048 -0.00013 -0.00070 -0.00025 0.00003 -0.00076 0.00075 -0.00004 0.00046 -0.00033 0.00217 0.00157 0.00252 -0.00182 -0.00020 -0.00127 0.00072 0.00087 -0.00028 -0.00115 -0.00123 0.00119 0.00134 0.00108 2.97008 1.81376 3.32401 2.80995 1.92404 1.87342 1.97019 3.68125 1.84258 1.83548 1.84236 3.76483 1.81691 3.67514 3.74818 1.84465 1.81418 1.83538 2.12761 1.64835 1.89919 2.06699 2.04150 1.56902 2.81963 1.77134 2.74535 1.80802 1.54797 1.80464 2.79200 2.85863 1.57023 1.73179 1.85420 1.72189 2.05228 2.35476 1.65415 1.77784 1.72901 1.80189 2.95670 2.86335 3.09540 3.25031 3.12431 3.32953 1.45372 -3.04855 -0.75887 1.02203 -2.33034 -0.54943 0.59578 2.30490 -1.45148 3.12293 -1.45113 1.07567 -1.03946 0.66966 -3.08672 -2.57611 -0.84450 1.41293 -3.13864 -0.67862 1.05299 0.10903 -1.62454 2.00049 -0.71008 -0.03324 -0.02021 -0.71119 0.88376 -2.87877 -0.52350 1.28575 0.79117 -1.00372 1.07045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.003214 0.000774 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.506562e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.0124681399 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) -0.0152821387 0.000000 1.571576 0.000000 0.959805 2.232927 0.000000 1.758706 2.448300 2.370973 0.000000 1.487292 2.487551 2.104307 2.300711 0.000000 3.023703 2.966188 3.943308 2.884982 2.209147 0.000000 3.924590 5.056986 4.325091 3.084615 3.154429 3.614571 0.000000 3.431432 4.548859 3.884358 2.979990 2.392302 2.990327 0.971274 0.000000 2.575670 1.018202 3.239776 3.132295 3.311856 3.179249 5.769926 5.275113 0.000000 2.933732 1.556045 3.539694 3.065545 3.868066 3.667824 5.947076 5.596042 0.961467 0.000000 3.464944 4.478444 3.933905 2.289853 3.001780 3.330509 0.974958 1.507060 5.146258 5.203517 0.000000 3.000159 2.174823 3.937964 2.938092 2.901115 1.529535 4.756410 4.246565 1.944984 2.362099 4.226406 0.000000 2.519846 3.319753 3.125318 2.989945 1.042516 1.948417 2.913186 1.993122 3.993373 4.598018 3.009505 3.110743 0.000000 2.994311 3.688572 3.466298 3.826483 1.602429 2.539722 3.717314 2.756233 4.327499 5.062794 3.923895 3.595981 0.960031 0.000000 2.725611 3.196125 3.357137 0.991408 3.004963 3.001617 2.918552 3.044364 3.682209 3.480623 1.983320 3.118556 3.457488 4.376128 0.000000 2.927190 3.054930 3.740898 1.523878 2.955859 2.276159 3.163829 3.123716 3.349264 3.235653 2.342374 2.360553 3.236680 4.133645 0.971226 0.000000 3.417521 2.967338 4.376194 3.047425 2.965538 0.975030 4.232182 3.757819 2.895191 3.233630 3.779613 0.976142 2.889868 3.470593 3.005700 2.114677 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:-.6003,.4703,-1.4552;-1.9927,.2072,-.7755;-.5236,.689,-2.3865;.1162,-1.0316,-.886;.2575,1.2337,-.51;-.1588,.5118,1.5359;2.9893,-.2766,-.0556;2.461,.5245,.0941;-2.775,-.0556,-.1791;-2.9064,-.9874,-.3763;2.2933,-.9476,-.1815;-1.5549,-.0801,1.3353;.8149,1.6336,.275;.6295,2.5755,.283;.4878,-1.7564,-.3208;.1455,-1.5205,.557;-.7625,-.1621,1.8994; 2.3086067 1.1756227 1.1628473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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 -458.299150242291 -458.299150242 1 4.568481768694e+02 -1.676968077644e+03 4.708235645315e+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 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343729. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.28D+01 1.63D+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= 1.92D+00 2.64D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.82D-02 2.00D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 5.91D-05 1.05D-03. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 9.06D-08 3.32D-05. 36 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 8.04D-11 9.65D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 5.28D-14 3.23D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 5.39D-17 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 296 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.349 2.194 56.754 0.755 0.182 55.836 68.613 2.578 68.956 0.483 0.258 66.517 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2093.699S Tue Jul 18 13:32:29 2023 -18.96854 -18.96480 -18.95897 -18.94983 -18.94296 -18.91614 -0.86002 -0.85043 -0.84289 -0.83865 -0.82797 -0.76900 -0.38508 -0.37459 -0.36362 -0.35297 -0.34703 -0.28245 -0.25660 -0.24596 -0.23441 -0.22648 -0.21028 -0.16847 -0.16492 -0.15533 -0.14859 -0.14062 -0.12330 -0.12265 0.14385 0.17154 0.19571 0.20588 0.22764 0.24054 0.25008 0.25580 0.26481 0.27767 0.29091 0.29361 0.29566 0.32624 0.33628 0.34043 0.35140 0.35263 0.35938 0.36708 0.37229 0.37664 0.38389 0.38775 0.39532 0.40744 0.41288 0.44093 0.45123 0.46521 0.52809 0.56484 0.57187 0.59757 0.61798 0.65143 0.67481 0.68403 0.69224 0.70337 0.71465 0.72882 0.74857 0.75120 0.78276 0.78773 1.09969 1.10320 1.11578 1.12441 1.13613 1.15662 1.16932 1.17797 1.18067 1.18789 1.19074 1.21096 1.21971 1.23914 1.24629 1.26294 1.27001 1.29242 1.38512 1.40127 1.40706 1.42610 1.44047 1.44377 1.48389 1.50185 1.52678 1.53190 1.54689 1.56648 1.59689 1.60671 1.64534 1.66188 1.68554 1.71177 1.72185 1.76140 1.77090 1.79501 1.84975 1.88080 1.91274 1.92921 1.96458 1.97338 2.14616 2.16219 2.21373 2.23841 2.28564 2.31664 2.37734 2.38715 2.43318 2.47403 2.56460 2.65596 2.66910 2.68774 2.74642 2.78250 2.83212 2.86193 2.88780 2.91192 2.91674 2.97925 3.14092 3.20199 3.25158 3.26472 3.28017 3.28164 3.28974 3.29480 3.30106 3.30858 3.31295 3.31439 3.41577 3.43503 3.46784 3.48721 3.51046 3.53143 3.58109 3.82163 3.84783 3.89347 3.89790 3.93837 4.05155 4.06341 4.06742 4.08890 4.09601 4.10978 5.12095 5.17151 5.17335 5.19390 5.21001 5.23441 5.23905 5.49259 5.51253 5.56153 5.57642 5.61339 5.72542 5.83004 5.83426 5.84598 5.87099 5.91097 50.03352 50.03871 50.05978 50.06082 50.07785 50.16500 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 -1.101537 0.428978 0.247694 0.392994 0.435068 0.363021 -0.674160 0.332595 -0.699596 0.220767 0.338121 0.366854 -0.785761 0.249949 -0.685978 0.282073 -0.711081 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.853843 -0.003444 -0.049851 -0.100744 -0.010911 0.018793 -1.00000 -8.89701569e-01 8.26046367e-01 -5.78179858e-01 6.23493330e+01 2.19447978e+00 5.67537146e+01 7.55146248e-01 1.81695379e-01 5.58357456e+01 -3.8990 -1.9842 -0.0010 -0.0009 -0.0004 2.0461 46.3531 52.1696 85.3699 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 46.3529 52.1693 85.3697 115.0900 132.3549 138.9334 159.5342 200.1279 203.3987 246.4985 269.5787 304.4828 323.6255 357.7512 361.8801 474.8150 490.6016 511.0932 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0.000000 0.000000 0.435379e+08 7.638868 17.589143 0.488537e+06 5.688898 13.099171 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2614 2.0996 -1.4696 3.4179 -73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786 -17.3649 11.8756 5.4893 6.8195 2.1856 -0.1786 -37.0966 28.6331 -27.5462 -5.8834 -8.2437 1.2073 4.6339 3.8910 4.6458 -2.6456 -1187.5561 -301.0987 -332.5247 70.1858 2.4512 19.4288 -5.3387 20.4721 -1.6062 -175.1629 -201.9825 -103.5628 7.4060 2.6623 0.5650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.2991502 2.831E-9 8.256E-6 0.1367054 0.1500957 -458.1490545 -458.1481103 -458.2011854 -11.7435565,6.8231436,4.9204128,-7.149475,-0.5720862,1.7967604 C01 [X(H11O6)] 1.0369616 0.0267864 -0.8556907 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-0.000010695 0.000009733 -0.000000420 -0.000007282 -0.000003655 -0.000003703 0.000014017 -0.000001255 -0.000009318 0.000022437 -0.000010735 -0.000001828 -0.000000274 0.000005676 -0.000003774 -0.000010763 -0.000006069 0.000004869 0.000000073 -0.000004373 -0.000002328 0.000004537 0.000000054 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; 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 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF30 gas 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 30 291.0124681399 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) -0.0152821387 0.000000 1.571576 0.000000 0.959805 2.232927 0.000000 1.758706 2.448300 2.370973 0.000000 1.487292 2.487551 2.104307 2.300711 0.000000 3.023703 2.966188 3.943308 2.884982 2.209147 0.000000 3.924590 5.056986 4.325091 3.084615 3.154429 3.614571 0.000000 3.431432 4.548859 3.884358 2.979990 2.392302 2.990327 0.971274 0.000000 2.575670 1.018202 3.239776 3.132295 3.311856 3.179249 5.769926 5.275113 0.000000 2.933732 1.556045 3.539694 3.065545 3.868066 3.667824 5.947076 5.596042 0.961467 0.000000 3.464944 4.478444 3.933905 2.289853 3.001780 3.330509 0.974958 1.507060 5.146258 5.203517 0.000000 3.000159 2.174823 3.937964 2.938092 2.901115 1.529535 4.756410 4.246565 1.944984 2.362099 4.226406 0.000000 2.519846 3.319753 3.125318 2.989945 1.042516 1.948417 2.913186 1.993122 3.993373 4.598018 3.009505 3.110743 0.000000 2.994311 3.688572 3.466298 3.826483 1.602429 2.539722 3.717314 2.756233 4.327499 5.062794 3.923895 3.595981 0.960031 0.000000 2.725611 3.196125 3.357137 0.991408 3.004963 3.001617 2.918552 3.044364 3.682209 3.480623 1.983320 3.118556 3.457488 4.376128 0.000000 2.927190 3.054930 3.740898 1.523878 2.955859 2.276159 3.163829 3.123716 3.349264 3.235653 2.342374 2.360553 3.236680 4.133645 0.971226 0.000000 3.417521 2.967338 4.376194 3.047425 2.965538 0.975030 4.232182 3.757819 2.895191 3.233630 3.779613 0.976142 2.889868 3.470593 3.005700 2.114677 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:-.6003,.4703,-1.4552;-1.9927,.2072,-.7755;-.5236,.689,-2.3865;.1162,-1.0316,-.886;.2575,1.2337,-.51;-.1588,.5118,1.5359;2.9893,-.2766,-.0556;2.461,.5245,.0941;-2.775,-.0556,-.1791;-2.9064,-.9874,-.3763;2.2933,-.9476,-.1815;-1.5549,-.0801,1.3353;.8149,1.6336,.275;.6295,2.5755,.283;.4878,-1.7564,-.3208;.1455,-1.5205,.557;-.7625,-.1621,1.8994; 2.3086067 1.1756227 1.1628473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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 -458.299150242292 -458.299150242 1 4.568481854118e+02 -1.676968080595e+03 4.708235589400e+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. PT38S Tue Jul 18 13:32:35 2023 -18.96854 -18.96480 -18.95897 -18.94983 -18.94297 -18.91614 -0.86002 -0.85043 -0.84289 -0.83865 -0.82797 -0.76900 -0.38508 -0.37459 -0.36362 -0.35297 -0.34703 -0.28245 -0.25660 -0.24596 -0.23441 -0.22648 -0.21028 -0.16847 -0.16493 -0.15533 -0.14859 -0.14062 -0.12330 -0.12265 0.14385 0.17154 0.19571 0.20588 0.22764 0.24054 0.25008 0.25580 0.26481 0.27767 0.29091 0.29361 0.29566 0.32624 0.33628 0.34043 0.35140 0.35263 0.35938 0.36708 0.37229 0.37664 0.38389 0.38775 0.39532 0.40744 0.41288 0.44093 0.45123 0.46521 0.52809 0.56484 0.57187 0.59757 0.61798 0.65143 0.67481 0.68403 0.69224 0.70337 0.71465 0.72882 0.74857 0.75120 0.78276 0.78773 1.09969 1.10320 1.11578 1.12441 1.13613 1.15662 1.16932 1.17797 1.18067 1.18789 1.19074 1.21096 1.21971 1.23914 1.24629 1.26294 1.27001 1.29242 1.38512 1.40127 1.40706 1.42610 1.44047 1.44377 1.48389 1.50185 1.52678 1.53190 1.54689 1.56648 1.59689 1.60671 1.64534 1.66188 1.68554 1.71177 1.72185 1.76140 1.77090 1.79501 1.84975 1.88080 1.91274 1.92921 1.96458 1.97338 2.14616 2.16219 2.21373 2.23841 2.28564 2.31664 2.37734 2.38715 2.43318 2.47403 2.56460 2.65596 2.66910 2.68774 2.74642 2.78250 2.83212 2.86193 2.88780 2.91192 2.91674 2.97925 3.14092 3.20199 3.25158 3.26472 3.28017 3.28164 3.28974 3.29480 3.30106 3.30858 3.31295 3.31439 3.41577 3.43503 3.46784 3.48721 3.51046 3.53143 3.58109 3.82163 3.84783 3.89347 3.89790 3.93837 4.05155 4.06341 4.06742 4.08890 4.09601 4.10978 5.12095 5.17151 5.17335 5.19390 5.21001 5.23441 5.23905 5.49259 5.51253 5.56153 5.57642 5.61339 5.72542 5.83004 5.83426 5.84598 5.87099 5.91097 50.03352 50.03871 50.05978 50.06082 50.07785 50.16500 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 -1.101537 0.428978 0.247694 0.392994 0.435068 0.363021 -0.674160 0.332595 -0.699597 0.220768 0.338121 0.366853 -0.785762 0.249949 -0.685978 0.282073 -0.711081 -1.00000 -2.2614 2.0996 -1.4696 3.4179 -73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786 -17.3650 11.8756 5.4893 6.8195 2.1856 -0.1786 -37.0966 28.6331 -27.5462 -5.8834 -8.2437 1.2073 4.6339 3.8910 4.6458 -2.6456 -1187.5559 -301.0986 -332.5247 70.1858 2.4512 19.4288 -5.3387 20.4721 -1.6061 -175.1629 -201.9824 -103.5628 7.4060 2.6623 0.5650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2991502 RMSD=4.417e-09 Dipole=1.0369611,0.026787,-0.8556909 Quadrupole=-11.7435631,6.8231471,4.920416,-7.1494776,-0.572086,1.7967603 PG=C01 [X(H11O6)] 0 0.4615887256 0.4514193901 -1.5264773268 0 1.6523860585 1.1707069732 -0.7953973235 0 0.3091827901 0.5527172137 -2.4686750725 0 -0.7623981923 1.0449669824 -0.4117552906 0 0.3082561429 -0.9158273862 -0.9615312819 0 0.7340975917 -0.8186178453 1.2040029805 0 -2.6485104529 -1.3522868801 0.0471593488 0 -1.777169011 -1.7427928482 -0.130725034 0 2.3099113517 1.5922426094 -0.1421713705 0 1.92254618 2.4520718199 0.0450752953 0 -2.4153933336 -0.4176869266 0.1978973126 0 1.582639423 0.4528818904 1.2563622327 0 0.1972730945 -1.7867553883 -0.3993867595 0 0.8179530057 -2.4221027228 -0.7637355259 0 -1.3141419744 1.2202106376 0.3930793576 0 -0.7253060032 0.925407801 1.1069719748 0 0.990093453 -0.0951092654 1.8054049041 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 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF30 gas 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 30 291.0124681399 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) -0.0152821387 0.000000 1.571576 0.000000 0.959805 2.232927 0.000000 1.758706 2.448300 2.370973 0.000000 1.487292 2.487551 2.104307 2.300711 0.000000 3.023703 2.966188 3.943308 2.884982 2.209147 0.000000 3.924590 5.056986 4.325091 3.084615 3.154429 3.614571 0.000000 3.431432 4.548859 3.884358 2.979990 2.392302 2.990327 0.971274 0.000000 2.575670 1.018202 3.239776 3.132295 3.311856 3.179249 5.769926 5.275113 0.000000 2.933732 1.556045 3.539694 3.065545 3.868066 3.667824 5.947076 5.596042 0.961467 0.000000 3.464944 4.478444 3.933905 2.289853 3.001780 3.330509 0.974958 1.507060 5.146258 5.203517 0.000000 3.000159 2.174823 3.937964 2.938092 2.901115 1.529535 4.756410 4.246565 1.944984 2.362099 4.226406 0.000000 2.519846 3.319753 3.125318 2.989945 1.042516 1.948417 2.913186 1.993122 3.993373 4.598018 3.009505 3.110743 0.000000 2.994311 3.688572 3.466298 3.826483 1.602429 2.539722 3.717314 2.756233 4.327499 5.062794 3.923895 3.595981 0.960031 0.000000 2.725611 3.196125 3.357137 0.991408 3.004963 3.001617 2.918552 3.044364 3.682209 3.480623 1.983320 3.118556 3.457488 4.376128 0.000000 2.927190 3.054930 3.740898 1.523878 2.955859 2.276159 3.163829 3.123716 3.349264 3.235653 2.342374 2.360553 3.236680 4.133645 0.971226 0.000000 3.417521 2.967338 4.376194 3.047425 2.965538 0.975030 4.232182 3.757819 2.895191 3.233630 3.779613 0.976142 2.889868 3.470593 3.005700 2.114677 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:-.6003,.4703,-1.4552;-1.9927,.2072,-.7755;-.5236,.689,-2.3865;.1162,-1.0316,-.886;.2575,1.2337,-.51;-.1588,.5118,1.5359;2.9893,-.2766,-.0556;2.461,.5245,.0941;-2.775,-.0556,-.1791;-2.9064,-.9874,-.3763;2.2933,-.9476,-.1815;-1.5549,-.0801,1.3353;.8149,1.6336,.275;.6295,2.5755,.283;.4878,-1.7564,-.3208;.1455,-1.5205,.557;-.7625,-.1621,1.8994; 2.3086067 1.1756227 1.1628473 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 198 RedAO= T EigKep= 4.02D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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 -458.299150242292 -458.299150242 1 4.568481854118e+02 -1.676968080595e+03 4.708235589400e+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. PT377.200S Tue Jul 18 13:33:28 2023 -18.96854 -18.96480 -18.95897 -18.94983 -18.94297 -18.91614 -0.86002 -0.85043 -0.84289 -0.83865 -0.82797 -0.76900 -0.38508 -0.37459 -0.36362 -0.35297 -0.34703 -0.28245 -0.25660 -0.24596 -0.23441 -0.22648 -0.21028 -0.16847 -0.16493 -0.15533 -0.14859 -0.14062 -0.12330 -0.12265 0.14385 0.17154 0.19571 0.20588 0.22764 0.24054 0.25008 0.25580 0.26481 0.27767 0.29091 0.29361 0.29566 0.32624 0.33628 0.34043 0.35140 0.35263 0.35938 0.36708 0.37229 0.37664 0.38389 0.38775 0.39532 0.40744 0.41288 0.44093 0.45123 0.46521 0.52809 0.56484 0.57187 0.59757 0.61798 0.65143 0.67481 0.68403 0.69224 0.70337 0.71465 0.72882 0.74857 0.75120 0.78276 0.78773 1.09969 1.10320 1.11578 1.12441 1.13613 1.15662 1.16932 1.17797 1.18067 1.18789 1.19074 1.21096 1.21971 1.23914 1.24629 1.26294 1.27001 1.29242 1.38512 1.40127 1.40706 1.42610 1.44047 1.44377 1.48389 1.50185 1.52678 1.53190 1.54689 1.56648 1.59689 1.60671 1.64534 1.66188 1.68554 1.71177 1.72185 1.76140 1.77090 1.79501 1.84975 1.88080 1.91274 1.92921 1.96458 1.97338 2.14616 2.16219 2.21373 2.23841 2.28564 2.31664 2.37734 2.38715 2.43318 2.47403 2.56460 2.65596 2.66910 2.68774 2.74642 2.78250 2.83212 2.86193 2.88780 2.91192 2.91674 2.97925 3.14092 3.20199 3.25158 3.26472 3.28017 3.28164 3.28974 3.29480 3.30106 3.30858 3.31295 3.31439 3.41577 3.43503 3.46784 3.48721 3.51046 3.53143 3.58109 3.82163 3.84783 3.89347 3.89790 3.93837 4.05155 4.06341 4.06742 4.08890 4.09601 4.10978 5.12095 5.17151 5.17335 5.19390 5.21001 5.23441 5.23905 5.49259 5.51253 5.56153 5.57642 5.61339 5.72542 5.83004 5.83426 5.84598 5.87099 5.91097 50.03352 50.03871 50.05978 50.06082 50.07785 50.16500 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 -1.101537 0.428978 0.247694 0.392994 0.435068 0.363021 -0.674160 0.332595 -0.699597 0.220768 0.338121 0.366853 -0.785762 0.249949 -0.685978 0.282073 -0.711081 -1.00000 -2.2614 2.0996 -1.4696 3.4179 -73.9097 -44.6691 -51.0554 6.8195 2.1856 -0.1786 -17.3650 11.8756 5.4893 6.8195 2.1856 -0.1786 -37.0966 28.6331 -27.5462 -5.8834 -8.2437 1.2073 4.6339 3.8910 4.6458 -2.6456 -1187.5559 -301.0986 -332.5247 70.1858 2.4512 19.4288 -5.3387 20.4721 -1.6061 -175.1629 -201.9824 -103.5628 7.4060 2.6623 0.5650 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.2991502 RMSD=4.417e-09 Dipole=1.0369611,0.026787,-0.8556909 Quadrupole=-11.7435631,6.8231471,4.920416,-7.1494776,-0.572086,1.7967603 PG=C01 [X(H11O6)] 0 0.4615887256 0.4514193901 -1.5264773268 0 1.6523860585 1.1707069732 -0.7953973235 0 0.3091827901 0.5527172137 -2.4686750725 0 -0.7623981923 1.0449669824 -0.4117552906 0 0.3082561429 -0.9158273862 -0.9615312819 0 0.7340975917 -0.8186178453 1.2040029805 0 -2.6485104529 -1.3522868801 0.0471593488 0 -1.777169011 -1.7427928482 -0.130725034 0 2.3099113517 1.5922426094 -0.1421713705 0 1.92254618 2.4520718199 0.0450752953 0 -2.4153933336 -0.4176869266 0.1978973126 0 1.582639423 0.4528818904 1.2563622327 0 0.1972730945 -1.7867553883 -0.3993867595 0 0.8179530057 -2.4221027228 -0.7637355259 0 -1.3141419744 1.2202106376 0.3930793576 0 -0.7253060032 0.925407801 1.1069719748 0 0.990093453 -0.0951092654 1.8054049041 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 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:.4616,.4514,-1.5265;1.6524,1.1707,-.7954;.3092,.5527,-2.4687;-.7624,1.045,-.4118;.3083,-.9158,-.9615;.7341,-.8186,1.204;-2.6485,-1.3523,.0472;-1.7772,-1.7428,-.1307;2.3099,1.5922,-.1422;1.9225,2.4521,.0451;-2.4154,-.4177,.1979;1.5826,.4529,1.2564;.1973,-1.7868,-.3994;.818,-2.4221,-.7637;-1.3141,1.2202,.3931;-.7253,.9254,1.107;.9901,-.0951,1.8054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF30 gas 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 30 291.0124681399 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) -0.0152821387 0.000000 1.571576 0.000000 0.959805 2.232927 0.000000 1.758706 2.448300 2.370973 0.000000 1.487292 2.487551 2.104307 2.300711 0.000000 3.023703 2.966188 3.943308 2.884982 2.209147 0.000000 3.924590 5.056986 4.325091 3.084615 3.154429 3.614571 0.000000 3.431432 4.548859 3.884358 2.979990 2.392302 2.990327 0.971274 0.000000 2.575670 1.018202 3.239776 3.132295 3.311856 3.179249 5.769926 5.275113 0.000000 2.933732 1.556045 3.539694 3.065545 3.868066 3.667824 5.947076 5.596042 0.961467 0.000000 3.464944 4.478444 3.933905 2.289853 3.001780 3.330509 0.974958 1.507060 5.146258 5.203517 0.000000 3.000159 2.174823 3.937964 2.938092 2.901115 1.529535 4.756410 4.246565 1.944984 2.362099 4.226406 0.000000 2.519846 3.319753 3.125318 2.989945 1.042516 1.948417 2.913186 1.993122 3.993373 4.598018 3.009505 3.110743 0.000000 2.994311 3.688572 3.466298 3.826483 1.602429 2.539722 3.717314 2.756233 4.327499 5.062794 3.923895 3.595981 0.960031 0.000000 2.725611 3.196125 3.357137 0.991408 3.004963 3.001617 2.918552 3.044364 3.682209 3.480623 1.983320 3.118556 3.457488 4.376128 0.000000 2.927190 3.054930 3.740898 1.523878 2.955859 2.276159 3.163829 3.123716 3.349264 3.235653 2.342374 2.360553 3.236680 4.133645 0.971226 0.000000 3.417521 2.967338 4.376194 3.047425 2.965538 0.975030 4.232182 3.757819 2.895191 3.233630 3.779613 0.976142 2.889868 3.470593 3.005700 2.114677 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:-.6003,.4703,-1.4552;-1.9927,.2072,-.7755;-.5236,.689,-2.3865;.1162,-1.0316,-.886;.2575,1.2337,-.51;-.1588,.5118,1.5359;2.9893,-.2766,-.0556;2.461,.5245,.0941;-2.775,-.0556,-.1791;-2.9064,-.9874,-.3763;2.2933,-.9476,-.1815;-1.5549,-.0801,1.3353;.8149,1.6336,.275;.6295,2.5755,.283;.4878,-1.7564,-.3208;.1455,-1.5205,.557;-.7625,-.1621,1.8994; 2.3086067 1.1756227 1.1628473 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= 2.59D-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 -458.303123095122 -458.317456760466 -0.014333665344 -458.317575145027 -0.000118384561 -458.317682141418 -0.000106996391 -458.317702533886 -0.000020392469 -458.317702962161 -0.000000428275 -458.317703131202 -0.000000169041 -458.317703139483 -0.000000008281 -458.317703139892 -0.000000000409 -458.317703139973 -0.000000000081 -458.317703140 10 4.567829002269e+02 -1.677079782265e+03 4.709819928971e+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. PT818S Tue Jul 18 13:35:12 2023 -18.96548 -18.96286 -18.95740 -18.94782 -18.94316 -18.91274 -0.85615 -0.84653 -0.83925 -0.83542 -0.82565 -0.76498 -0.38068 -0.37087 -0.36027 -0.34959 -0.34514 -0.27944 -0.25495 -0.24512 -0.23359 -0.22619 -0.20903 -0.16611 -0.16345 -0.15417 -0.14720 -0.14125 -0.12014 -0.11952 0.14396 0.17125 0.19496 0.20448 0.22564 0.23925 0.25024 0.25437 0.26417 0.27713 0.28999 0.29240 0.29361 0.32424 0.33324 0.33813 0.34879 0.35076 0.35795 0.36404 0.37043 0.37454 0.38145 0.38457 0.39359 0.40645 0.41024 0.43862 0.44941 0.46373 0.51443 0.55289 0.56513 0.57833 0.60239 0.62712 0.64716 0.65918 0.66750 0.67398 0.68129 0.68527 0.68916 0.70160 0.70992 0.72862 0.74413 0.75285 0.78243 0.79780 0.83526 0.83666 0.86525 0.87046 0.88868 0.91871 0.93536 0.94716 0.95504 0.97388 0.97871 0.99597 1.00135 1.01764 1.03585 1.05921 1.06794 1.07929 1.08186 1.08532 1.10415 1.10838 1.12537 1.13195 1.14172 1.15430 1.16181 1.16832 1.18239 1.19276 1.19764 1.20162 1.21340 1.22191 1.26075 1.26895 1.28195 1.30271 1.30663 1.31954 1.34156 1.35049 1.35762 1.39381 1.40718 1.42216 1.44334 1.45645 1.47353 1.48404 1.49667 1.51536 1.52894 1.55332 1.58782 1.59702 1.60849 1.65241 1.66504 1.67804 1.68622 1.70059 1.71550 1.73826 1.77565 1.78418 1.79317 1.81894 1.87666 1.89031 2.03892 2.05718 2.08863 2.10549 2.12735 2.15962 2.22287 2.25246 2.30830 2.32584 2.37202 2.43617 2.57265 2.81918 2.83493 2.85145 2.88758 2.91060 2.94186 2.98067 2.99885 3.05049 3.08070 3.10961 3.23744 3.24708 3.26756 3.30107 3.33813 3.36553 3.37846 3.38597 3.40905 3.45715 3.49008 3.49487 3.51386 3.53321 3.55157 3.56030 3.58612 3.59717 3.61587 3.61980 3.62527 3.63097 3.66081 3.69538 3.70950 3.71993 3.74414 3.75153 3.79907 3.86053 3.97205 4.02918 4.06534 4.14131 4.15190 4.19254 4.20552 4.21458 4.24942 4.26238 4.27635 4.30585 4.31736 4.33105 4.36592 4.37560 4.41225 4.46154 4.47769 4.50411 4.52052 4.58588 4.79803 4.80466 4.86630 4.90185 4.91783 4.93888 5.02128 5.02912 5.05135 5.08074 5.10860 5.17312 5.17359 5.17656 5.18053 5.20002 5.26789 5.28300 5.31333 5.32505 5.33282 5.35140 5.36208 5.39262 5.39757 5.42273 5.43802 5.45308 5.46024 5.47362 5.48098 5.49997 5.50338 5.51655 5.53569 5.56430 5.59034 5.59598 5.61666 5.62809 5.65360 5.66607 5.66752 5.72277 5.74154 5.75162 5.76700 5.77438 5.77692 5.78344 5.78899 5.81569 5.83808 5.84727 5.87265 5.92888 5.96217 5.98791 6.05123 6.05915 6.94654 7.01350 7.12957 7.13587 7.16456 7.16669 7.18300 7.20647 7.23783 7.25380 7.32932 14.49753 14.50028 14.50796 14.51392 14.51897 14.52938 14.53204 14.54111 14.55103 14.57237 14.58776 14.59606 14.59761 14.61141 14.61725 14.63197 14.68953 14.70733 14.73839 14.79433 14.81836 14.82223 14.84039 14.87283 15.09602 15.16822 15.20014 15.25228 15.25476 15.28090 50.16411 50.17326 50.18513 50.19385 50.20687 50.28886 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 -1.044619 0.501067 0.179065 0.420943 0.534530 0.368447 -0.717156 0.326338 -0.743849 0.197075 0.354694 0.370738 -0.780606 0.206891 -0.712155 0.274149 -0.735552 -1.00000 -2.0755 1.9339 -1.2645 3.1059 -72.4671 -44.4922 -50.7113 6.3498 1.9550 -0.1469 -16.5769 11.3980 5.1789 6.3498 1.9550 -0.1469 -34.3005 26.7790 -25.5661 -5.5253 -7.6467 1.7502 4.7564 3.2452 4.5415 -2.2638 -1160.2812 -299.4179 -329.3731 64.5087 0.3255 18.0831 -4.3708 18.9402 -2.3419 -174.4860 -201.5969 -103.3298 7.2099 2.6014 0.6978 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3177031 RMSD=2.686e-09 Dipole=0.9599822,0.0113721,-0.7559477 Quadrupole=-11.0645874,6.4113847,4.6532027,-6.9087923,-0.5210098,1.7555664 PG=C01 [X(H11O6)] 0 0.4615887256 0.4514193901 -1.5264773268 0 1.6523860585 1.1707069732 -0.7953973235 0 0.3091827901 0.5527172137 -2.4686750725 0 -0.7623981923 1.0449669824 -0.4117552906 0 0.3082561429 -0.9158273862 -0.9615312819 0 0.7340975917 -0.8186178453 1.2040029805 0 -2.6485104529 -1.3522868801 0.0471593488 0 -1.777169011 -1.7427928482 -0.130725034 0 2.3099113517 1.5922426094 -0.1421713705 0 1.92254618 2.4520718199 0.0450752953 0 -2.4153933336 -0.4176869266 0.1978973126 0 1.582639423 0.4528818904 1.2563622327 0 0.1972730945 -1.7867553883 -0.3993867595 0 0.8179530057 -2.4221027228 -0.7637355259 0 -1.3141419744 1.2202106376 0.3930793576 0 -0.7253060032 0.925407801 1.1069719748 0 0.990093453 -0.0951092654 1.8054049041