Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF69 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1037,-.3384,-.441;-1.9498,-.1943,.0549;-.9325,-1.3136,-.5035;3.7478,-.378,.1658;-1.1406,-3.5787,-.1974;1.0729,3.3159,-1.686;.7616,.8504,.455;1.5833,.2955,.4947;-3.389,-.0516,.8553;-3.4818,.3649,1.7152;.9704,1.687,-.034;-4.1937,.1413,.3687;-.5349,-2.9197,-.5452;-.1746,-3.2863,-1.3564;2.9066,-.6964,.5022;3.1051,-1.181,1.3074;1.4268,3.0621,-.8304;1.5599,3.8758,-.3379;-.1712,.2546,.0085; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187969/Gau-7035.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187969/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/g #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 basicity/ CONF69 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -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 -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 2 3 4 5 6 7 7 7 8 9 9 11 13 15 17 2 3 19 9 13 15 13 17 8 11 19 15 10 12 17 14 16 18 0.9912 0.9921 1.193 1.653 1.6551 0.9603 0.9603 0.9601 0.9923 0.9913 1.1935 1.6537 0.9599 0.96 1.6533 0.9603 0.9604 0.9603 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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 11 18 18 108.7594 113.9805 112.176 108.5002 112.5218 113.6644 123.7373 120.1168 106.6063 120.3528 118.8075 106.298 120.0271 106.2538 118.1504 123.1837 106.5079 119.7306 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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 7 1 1 1 7 7 1 2 3 8 11 19 2 3 8 11 19 9 13 15 17 7 9 13 15 17 7 5 4 5 4 6 5 4 5 4 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.6753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7923 176.9121 176.3286 179.7992 181.5706 178.4044 178.3935 181.3156 180.0201 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 8 8 19 19 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 136.5007 -99.7124 12.2725 136.0594 115.2832 -101.6295 -10.413 132.6743 4.6249 140.2495 130.6622 -93.7132 6.4057 140.2675 132.1827 -93.9555 114.7051 -103.9042 -10.8688 130.5219 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 216 A 210 A 320 216 279.0103757926 19 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= 210 RedAO= T EigKep= 4.43D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 27 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00077 0.00131 0.00230 0.00230 0.00271 0.00333 0.00353 0.00756 0.00838 0.01029 0.01517 0.01618 0.01740 0.01807 0.02002 0.02022 0.02111 0.02212 0.03204 0.04097 0.05019 0.05858 0.08031 0.08120 0.08167 0.10978 0.12652 0.14219 0.14609 0.14902 0.15526 0.15988 0.16011 0.16032 0.16066 0.16089 0.24744 0.25206 0.47518 0.49032 0.49105 0.49311 0.54512 0.55390 0.55404 0.55418 0.55421 0.55470 0.55487 0.55523 -1.47616499e-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86759 1.86672 2.25962 3.16831 3.17883 1.82049 1.82050 1.81996 1.86670 1.86757 2.26009 3.17892 1.81996 1.82054 3.16847 1.82105 1.82105 1.82054 1.93640 2.03989 2.05639 1.93642 2.05657 2.03994 2.23910 2.16390 1.86583 2.20706 2.14030 1.86189 2.20709 1.86189 2.14030 2.23916 1.86585 2.16390 3.15191 3.12486 3.12487 3.15201 3.11689 3.19682 3.20726 3.20728 3.19664 3.08054 1.95974 -1.93295 -0.43048 1.96001 1.58720 -1.75916 -0.86268 2.07415 -0.92245 1.78077 1.52384 -2.05612 -0.92294 1.78036 1.52370 -2.05619 1.58699 -1.75891 -0.86323 2.07405 0.00000 -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 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00001 -0.00002 0.00009 0.00008 -0.00004 0.00007 0.00010 -0.00006 -0.00010 0.00003 0.00003 -0.00001 0.00006 0.00004 0.00003 -0.00000 -0.00005 -0.00002 -0.00009 -0.00022 0.00007 0.00007 -0.00050 0.00010 0.00027 0.00040 -0.00007 0.00051 -0.00023 0.00038 0.00063 0.00024 0.00049 0.00063 -0.00011 0.00037 -0.00037 -0.00002 0.00025 0.00042 0.00069 0.00013 0.00027 0.00031 0.00045 0.00058 -0.00012 0.00034 -0.00036 -0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00006 -0.00001 0.00003 0.00006 0.00001 -0.00005 0.00001 0.00012 -0.00005 -0.00002 0.00010 -0.00002 -0.00006 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00007 0.00019 -0.00007 -0.00014 -0.00031 0.00011 -0.00019 0.00011 -0.00006 -0.00002 -0.00024 -0.00020 0.00015 -0.00002 0.00006 -0.00011 0.00005 0.00014 0.00005 0.00014 0.00003 0.00016 0.00019 0.00031 0.00015 -0.00005 0.00007 -0.00013 0.00001 0.00000 -0.00002 -0.00010 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00004 0.00002 -0.00000 -0.00000 -0.00010 -0.00001 -0.00001 0.00000 -0.00002 0.00014 0.00014 -0.00005 0.00010 0.00015 -0.00004 -0.00015 0.00004 0.00015 -0.00006 0.00004 0.00014 0.00002 -0.00007 -0.00004 0.00001 -0.00012 -0.00025 0.00006 0.00000 -0.00031 0.00003 0.00013 0.00008 0.00004 0.00032 -0.00012 0.00032 0.00061 0.00000 0.00030 0.00079 -0.00013 0.00043 -0.00048 0.00003 0.00039 0.00047 0.00083 0.00016 0.00043 0.00050 0.00076 0.00073 -0.00017 0.00041 -0.00049 1.86761 1.86673 2.25960 3.16821 3.17879 1.82049 1.82049 1.81996 1.86670 1.86758 2.26005 3.17894 1.81996 1.82054 3.16837 1.82104 1.82104 1.82054 1.93638 2.04003 2.05653 1.93636 2.05667 2.04009 2.23906 2.16376 1.86587 2.20721 2.14024 1.86193 2.20723 1.86191 2.14023 2.23912 1.86586 2.16377 3.15166 3.12491 3.12488 3.15170 3.11692 3.19695 3.20735 3.20732 3.19695 3.08042 1.96006 -1.93234 -0.43048 1.96030 1.58799 -1.75928 -0.86225 2.07366 -0.92242 1.78115 1.52431 -2.05530 -0.92278 1.78079 1.52420 -2.05542 1.58772 -1.75908 -0.86282 2.07356 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000003 0.001512 0.000550 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.298408e-09 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 2 3 4 5 6 7 7 7 8 9 9 11 13 15 17 2 3 19 9 13 15 13 17 8 11 19 15 10 12 17 14 16 18 0.9883 0.9878 1.1957 1.6766 1.6822 0.9634 0.9634 0.9631 0.9878 0.9883 1.196 1.6822 0.9631 0.9634 1.6767 0.9637 0.9637 0.9634 -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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 11 18 18 110.9473 116.877 117.8223 110.9484 117.8326 116.88 128.291 123.9825 106.9042 126.4553 122.6303 106.6784 126.4571 106.6785 122.6299 128.2946 106.9053 123.9821 -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 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 7 7 1 1 1 7 7 2 3 8 11 19 2 3 8 11 9 13 15 17 7 9 13 15 17 5 4 5 4 6 5 4 5 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.591 -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 = 0.0 179.0411 179.0421 180.5966 178.5845 183.1643 183.7627 183.7639 183.1537 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 8 8 19 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 112.285 -110.75 -24.6649 112.3002 90.9399 -100.7923 -49.428 118.8398 -52.8527 102.0303 87.3098 -117.8072 -52.8807 102.0069 87.3017 -117.8108 90.9279 -100.7784 -49.4592 -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) -0.0115950692 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1037,-.3384,-.441;-1.9498,-.1943,.0549;-.9325,-1.3136,-.5035;3.7478,-.378,.1658;-1.1406,-3.5787,-.1974;1.0729,3.3159,-1.686;.7616,.8504,.455;1.5833,.2955,.4947;-3.389,-.0516,.8553;-3.4818,.3649,1.7152;.9704,1.687,-.0341;-4.1937,.1413,.3687;-.5349,-2.9197,-.5452;-.1746,-3.2863,-1.3564;2.9066,-.6964,.5022;3.1051,-1.181,1.3073;1.4268,3.0621,-.8304;1.5599,3.8758,-.338;-.1712,.2546,.0085; 0.000000 0.991216 0.000000 0.992121 1.612244 0.000000 4.889423 5.701572 4.819589 0.000000 3.249729 3.488910 2.295171 5.854317 0.000000 4.431836 4.948637 5.181930 4.922269 7.392675 0.000000 2.386481 2.933100 2.910602 3.241861 4.864268 3.280170 0.000000 2.915036 3.593901 3.148816 2.290530 4.786262 3.760199 0.992338 0.000000 2.642975 1.653006 3.077859 7.177401 4.313222 6.140604 4.266288 4.997429 0.000000 3.286200 2.327321 3.773411 7.430921 4.969028 6.404803 4.453085 5.210516 0.959926 0.000000 2.927383 3.474862 3.584015 3.466701 5.675484 2.322230 0.991308 1.609877 4.776801 4.962795 0.000000 3.230183 2.290519 3.675999 7.961029 4.845674 6.483633 5.006540 5.780470 0.959988 1.539404 5.405495 0.000000 2.645287 3.128797 1.655079 5.030641 0.960315 6.539798 4.110333 3.988198 4.281698 4.958010 4.873290 4.857123 0.000000 3.223555 3.834447 2.278885 5.114727 1.536898 6.727083 4.611903 4.398406 5.068232 5.805443 5.271939 5.556766 0.960333 0.000000 4.135212 4.902659 4.016319 0.960327 5.017632 4.924363 2.644937 1.653743 6.338312 6.588503 3.117241 7.150764 4.228922 4.433436 0.000000 4.634717 5.300346 4.427073 1.536545 5.102881 5.771632 3.216339 2.270681 6.607012 6.778103 3.818595 7.476753 4.439017 4.720628 0.960435 0.000000 4.256595 4.773870 4.982027 4.267730 7.147988 0.960055 2.643224 3.071632 5.977398 6.152192 1.653334 6.446700 6.301748 6.568387 4.253505 5.038899 0.000000 4.986417 5.388685 5.759283 4.809890 7.929841 1.538805 3.227855 3.675942 6.429596 6.477642 2.287048 6.895638 7.114045 7.439151 4.839893 5.537636 0.960342 0.000000 1.192964 1.834900 1.816852 3.972838 3.959347 3.713622 1.193520 1.821137 3.341361 3.726184 1.832201 4.040166 3.242667 3.794837 3.258979 3.805525 3.337667 4.028641 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.0826,-.3145,.5166;-1.7525,-.8921,.0693;-1.4541,.602,.5965;2.9472,2.3041,-.3833;-2.8578,2.4035,.3687;2.7846,-2.2318,1.5214;1.0644,-.3312,-.5251;1.4589,.5764,-.5989;-2.9437,-1.7878,-.6458;-2.8573,-2.1967,-1.51;1.7192,-.923,-.0739;-3.487,-2.3766,-.1168;-1.9724,2.1725,.66;-1.8097,2.6816,1.4579;2.0454,2.1215,-.6585;1.9007,2.6305,-1.46;2.8906,-1.8354,.6534;3.4038,-2.4564,.1306;-.0101,-.3218,-.0057; 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0.000000 0.988288 0.000000 0.987828 1.628055 0.000000 4.920755 5.619650 4.896988 0.000000 3.346256 3.723755 2.384026 5.443764 0.000000 4.701374 5.373147 5.263535 5.242726 7.216045 0.000000 2.390801 2.960203 3.001495 3.346314 4.920495 3.358263 0.000000 3.001616 3.613344 3.380246 2.384090 4.896835 3.820886 0.987816 0.000000 2.664139 1.676596 3.156441 7.008781 4.793075 6.683749 4.312741 4.972006 0.000000 3.358183 2.395751 3.820778 7.216039 5.242382 7.306690 4.701387 5.263550 0.963083 0.000000 2.960185 3.569830 3.613268 3.723897 5.619495 2.395865 0.988276 1.628045 4.906918 5.373105 0.000000 3.289072 2.354720 3.786066 7.861496 5.426973 7.013404 5.004209 5.749142 0.963388 1.547649 5.475583 0.000000 2.668569 3.188830 1.682163 5.272514 0.963366 6.390055 4.349249 4.455505 4.451201 5.041512 4.946741 5.028797 0.000000 3.279357 3.808584 2.346589 5.959029 1.545828 6.647707 5.028524 5.190673 5.021291 5.696230 5.502520 5.464343 0.963658 0.000000 4.349539 4.946928 4.455708 0.963364 5.272590 5.041694 2.668606 1.682214 6.239070 6.390110 3.188871 7.103678 5.079472 5.851744 0.000000 5.028841 5.502736 5.190933 1.545827 5.959222 5.696277 3.279384 2.346632 6.627311 6.647826 3.808537 7.516526 5.851840 6.672611 0.963657 0.000000 4.312629 4.906834 4.971898 4.793484 7.008693 0.963081 2.664219 3.156583 6.148930 6.683633 1.676683 6.542692 6.238922 6.627105 4.451436 5.021398 0.000000 5.004109 5.475509 5.749044 5.427308 7.861393 1.547656 3.289171 3.786179 6.542741 7.013314 2.354795 6.883303 7.103533 7.516344 5.028951 5.464349 0.963386 0.000000 1.195739 1.864129 1.873016 4.010061 4.009708 3.918597 1.195986 1.873325 3.393125 3.918357 1.864366 4.079799 3.382218 4.054157 3.382586 4.054523 3.393317 4.080001 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1415,-.2966,.3551;-1.772,-.8013,-.2145;-1.5496,.5443,.6746;2.5975,2.6814,-.8135;-2.5974,2.6812,.8137;3.0134,-1.6804,2.0653;1.1414,-.2964,-.3551;1.5497,.5445,-.6745;-2.8657,-1.6988,-1.1141;-3.0135,-1.6798,-2.0656;1.772,-.8013,.2143;-3.3546,-2.4541,-.7696;-2.1762,1.9706,1.3094;-2.4934,2.0403,2.2166;2.1764,1.9708,-1.3092;2.4938,2.0405,-2.2164;2.8655,-1.6993,1.1139;3.3544,-2.4544,.7693;-.0001,-.2632,0; 1.3206543 0.7718527 0.6347157 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 -1.50884266e-02 -2.31462346e-01 -4.09487493e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.001850961 -0.001288228 -0.000452975 0.000309062 -0.000286091 -0.000512012 -0.000295584 0.000503051 -0.000099322 0.003592536 0.000764538 -0.001903148 -0.002026162 -0.003018183 0.001865032 -0.000754570 0.000957633 -0.003861665 0.001768740 0.001277150 0.000344528 -0.000305694 0.000451811 0.000141894 0.002789606 -0.001076344 -0.001359194 -0.000593127 0.001111803 0.003872432 0.000156035 -0.000404556 0.000533836 -0.003800359 0.000496529 -0.001850707 0.000168179 0.003020521 0.000724214 0.001930056 -0.001842267 -0.003122063 -0.002932609 0.000918595 -0.000522420 0.000999917 -0.002597797 0.002983112 -0.000200377 -0.002619620 0.001462644 0.001078378 0.003424537 0.001751699 -0.000033066 0.000206917 0.000004116 0.003872432 0.001803465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.208420130993 -459.208420892692 -0.000000761700 -459.208420898140 -0.000000005447 -459.208420899609 -0.000000001470 -459.208420899897 -0.000000000288 -459.208420899899 -0.000000000002 -459.208420900 6 4.577487497324e+02 -1.622664440973e+03 4.328714322606e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT7835.400S Tue Jul 18 19:23:48 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.729289 0.477610 0.453090 0.305883 0.306170 0.307415 -0.727402 0.453361 -0.605367 0.308122 0.473191 0.309388 -0.591200 0.303398 -0.589694 0.302778 -0.603152 0.308940 0.536757 1.00000 -19.28452 -19.28446 -19.28236 -19.28234 -19.27981 -19.27978 -1.19787 -1.17744 -1.17015 -1.16968 -1.16608 -1.15643 -0.71874 -0.70910 -0.70623 -0.69154 -0.69146 -0.68970 -0.68960 -0.59333 -0.56474 -0.54565 -0.54487 -0.52577 -0.49200 -0.48592 -0.47478 -0.47269 -0.47153 -0.47142 -0.12390 -0.10811 -0.09928 -0.09779 -0.04156 -0.02948 -0.02651 -0.01994 -0.01983 -0.01122 -0.00767 -0.00376 -0.00205 0.03268 0.03596 0.03693 0.04627 0.05670 0.05959 0.06229 0.06409 0.08608 0.09379 0.10029 0.11210 0.12372 0.12751 0.13700 0.14888 0.15365 0.16129 0.17619 0.18362 0.19780 0.21624 0.22625 0.24956 0.35539 0.35741 0.36081 0.36512 0.36928 0.37480 0.37878 0.38168 0.45004 0.45626 0.46039 0.51662 0.52445 0.76050 0.76943 0.78792 0.80231 0.81798 0.81996 0.83216 0.83917 0.84259 0.86034 0.86505 0.86848 0.87599 0.88958 0.92390 0.92803 0.95330 0.96361 1.10377 1.11315 1.11357 1.11401 1.11577 1.12817 1.13546 1.15794 1.18350 1.19698 1.21901 1.22151 1.24975 1.26774 1.32253 1.32629 1.34156 1.36270 1.38681 1.39712 1.40979 1.43824 1.49069 1.51194 1.53603 1.53693 1.58418 1.60608 1.62924 1.83116 1.83196 1.83708 1.83850 1.85148 1.85184 1.88803 1.93786 1.93875 1.95481 1.95772 2.08163 2.17017 2.17374 2.22251 2.22917 2.23347 2.23570 2.26293 2.26492 2.41385 2.41453 2.43121 2.43858 2.50290 2.52369 2.63019 2.67137 2.68563 2.93006 2.93114 2.95269 2.95401 2.98758 2.98782 2.99187 2.99280 3.02021 3.05368 3.14287 3.14550 3.15801 3.16628 3.17345 3.17374 3.23773 3.53861 3.54365 3.54605 3.54671 3.58169 3.62236 3.70038 3.71019 3.71461 3.72529 3.73088 3.74751 3.77400 4.78129 4.78915 4.79765 4.80831 4.82888 4.88631 5.18313 5.19932 5.21045 5.23341 5.24804 5.47013 5.47292 5.47514 5.47854 5.60583 5.61138 5.89200 49.68828 49.70228 49.72547 49.73055 49.77119 49.77665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.776244 0.498206 0.493403 0.311531 0.311536 0.313878 -0.776365 0.493400 -0.625549 0.313883 0.498178 0.312005 -0.619085 0.310103 -0.619089 0.310094 -0.625554 0.311996 0.563673 1.00000 -4.10393348e-04 2.81233142e-01 -4.52303859e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0010 0.7148 -0.0001 0.7148 8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020 14.8236 -1.4509 -13.3727 0.0001 2.0243 0.0020 0.0003 11.0177 0.0015 0.0087 -19.3914 -0.0081 -0.0074 5.6589 0.0015 -57.8698 -759.4470 -361.8700 -151.1708 0.0182 50.0564 -0.0072 0.0064 3.2223 0.0116 73.0096 -62.9281 -75.1275 0.0060 -8.0671 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2084209 3.959E-9 4.571E-6 7.3262961,2.4984686,-9.8247646,5.4836532,-1.8479008,-1.1385287 C01 [X(H13O6)] 0.1530663 -0.2359244 -0.0016229 0.000008957 0.000000463 0.000006852 -0.000003734 0.000001057 -0.000002299 -0.000004707 0.000003060 -0.000002072 -0.000002158 0.000000554 0.000003122 0.000000713 0.000003070 -0.000003210 -0.000001520 -0.000002604 -0.000000365 -0.000010965 -0.000007337 -0.000004492 -0.000001124 0.000007570 0.000000676 -0.000008422 -0.000002262 0.000008664 0.000004520 -0.000000081 -0.000000559 0.000001923 -0.000000136 0.000001794 0.000004216 0.000000519 -0.000006585 -0.000001502 -0.000011387 0.000001457 0.000001195 0.000005808 0.000003913 0.000010631 -0.000004370 -0.000001400 -0.000004920 0.000001203 -0.000003187 0.000005137 0.000004273 -0.000004698 -0.000001719 -0.000001539 0.000004643 0.000003480 0.000002139 -0.000002255 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.3678,-.3169;-1.9216,-.2816,.2755;-1.028,-1.2991,-.6283;3.656,-.8101,.7141;-.744,-3.6632,-.7467;1.5388,3.0368,-2.1504;.7983,.8859,.3201;1.6085,.4078,.6214;-3.3002,-.1147,1.2149;-3.3852,-.1994,2.1704;1.034,1.6459,-.266;-4.1321,.2473,.8907;-.7937,-2.844,-1.2512;-1.0486,-3.0867,-2.1483;2.9305,-.438,1.2272;3.2615,-.312,2.1234;1.433,2.9837,-1.1946;1.441,3.8876,-.8612;-.1504,.2311,.0014; Gaussian 16 GINC-BELVIS6 LAMSABHI Optimization basicity/ CONF69 gas EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.3678,-.3169;-1.9216,-.2816,.2755;-1.028,-1.2991,-.6283;3.656,-.8101,.7141;-.744,-3.6632,-.7467;1.5388,3.0368,-2.1504;.7983,.8859,.3201;1.6085,.4078,.6214;-3.3002,-.1147,1.2149;-3.3852,-.1994,2.1704;1.034,1.6459,-.266;-4.1321,.2473,.8907;-.7937,-2.844,-1.2512;-1.0486,-3.0867,-2.1483;2.9305,-.438,1.2272;3.2615,-.312,2.1234;1.433,2.9837,-1.1946;1.441,3.8876,-.8612;-.1504,.2311,.0014; Optimization basicity/ CONF69 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/gas/CONF69/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 2 3 4 5 6 7 7 7 8 9 9 11 13 15 17 2 3 19 9 13 15 13 17 8 11 19 15 10 12 17 14 16 18 0.9883 0.9878 1.1957 1.6766 1.6822 0.9634 0.9634 0.9631 0.9878 0.9883 1.196 1.6822 0.9631 0.9634 1.6767 0.9637 0.9637 0.9634 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 6 6 11 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 11 18 18 110.9473 116.877 117.8223 110.9484 117.8326 116.88 128.291 123.9825 106.9042 126.4553 122.6303 106.6784 126.4571 106.6785 122.6299 128.2946 106.9053 123.9821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 7 7 1 1 1 7 7 1 2 3 8 11 19 2 3 8 11 19 9 13 15 17 7 9 13 15 17 7 5 4 5 4 6 5 4 5 4 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0411 179.0421 180.5966 178.5845 183.1643 183.7627 183.7639 183.1537 176.5022 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 8 8 19 19 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 112.285 -110.75 -24.6649 112.3002 90.9399 -100.7923 -49.428 118.8398 -52.8527 102.0303 87.3098 -117.8072 -52.8807 102.0069 87.3017 -117.8108 90.9279 -100.7784 -49.4592 118.8346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00025 0.00029 0.00045 0.00048 0.00074 0.00097 0.00123 0.00137 0.00229 0.00271 0.00332 0.00622 0.01232 0.01242 0.01386 0.01494 0.01726 0.01798 0.01851 0.01929 0.02005 0.02011 0.02030 0.02092 0.02383 0.02413 0.02659 0.03321 0.03553 0.04102 0.05396 0.05897 0.08227 0.08648 0.10239 0.10252 0.10348 0.10352 0.26444 0.45199 0.45225 0.45458 0.45710 0.53374 0.53385 0.53483 0.53490 0.53868 0.53870 0.53976 0.53979 Angle between quadratic step and forces= 73.32 degrees. 1 2 0.00094789 0.00000058 0.00000030 0.00000013 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 1.86759 1.86672 2.25962 3.16831 3.17883 1.82049 1.82050 1.81996 1.86670 1.86757 2.26009 3.17892 1.81996 1.82054 3.16847 1.82105 1.82105 1.82054 1.93640 2.03989 2.05639 1.93642 2.05657 2.03994 2.23910 2.16390 1.86583 2.20706 2.14030 1.86189 2.20709 1.86189 2.14030 2.23916 1.86585 2.16390 3.15191 3.12486 3.12487 3.15201 3.11689 3.19682 3.20726 3.20728 3.19664 3.08054 1.95974 -1.93295 -0.43048 1.96001 1.58720 -1.75916 -0.86268 2.07415 -0.92245 1.78077 1.52384 -2.05612 -0.92294 1.78036 1.52370 -2.05619 1.58699 -1.75891 -0.86323 2.07405 0.00000 -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 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00019 0.00009 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00028 0.00002 -0.00000 -0.00000 -0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00027 0.00024 -0.00004 0.00006 0.00022 0.00002 -0.00030 0.00005 0.00031 -0.00020 0.00003 0.00027 0.00003 -0.00019 -0.00004 0.00003 -0.00029 -0.00032 0.00009 0.00008 -0.00042 0.00005 0.00016 0.00007 0.00005 0.00035 -0.00009 -0.00057 -0.00022 -0.00118 -0.00083 0.00175 0.00032 0.00109 -0.00034 -0.00012 0.00026 0.00064 0.00101 0.00037 0.00067 0.00078 0.00108 0.00196 0.00008 0.00164 -0.00025 -0.00001 -0.00002 0.00019 0.00009 0.00012 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00028 0.00002 -0.00000 -0.00000 -0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00027 0.00024 -0.00004 0.00006 0.00022 0.00002 -0.00030 0.00005 0.00031 -0.00020 0.00003 0.00027 0.00003 -0.00019 -0.00004 0.00003 -0.00029 -0.00032 0.00009 0.00008 -0.00042 0.00005 0.00016 0.00007 0.00005 0.00035 -0.00009 -0.00057 -0.00022 -0.00118 -0.00083 0.00175 0.00032 0.00109 -0.00034 -0.00012 0.00026 0.00064 0.00101 0.00037 0.00067 0.00078 0.00108 0.00196 0.00008 0.00164 -0.00025 1.86759 1.86670 2.25981 3.16839 3.17895 1.82049 1.82049 1.81996 1.86670 1.86759 2.25981 3.17895 1.81996 1.82054 3.16839 1.82104 1.82104 1.82054 1.93638 2.04016 2.05663 1.93638 2.05662 2.04016 2.23912 2.16361 1.86588 2.20737 2.14011 1.86192 2.20737 1.86192 2.14011 2.23912 1.86588 2.16361 3.15158 3.12495 3.12495 3.15158 3.11694 3.19698 3.20733 3.20733 3.19698 3.08045 1.95918 -1.93317 -0.43166 1.95918 1.58895 -1.75884 -0.86159 2.07381 -0.92257 1.78102 1.52448 -2.05511 -0.92257 1.78102 1.52448 -2.05511 1.58896 -1.75884 -0.86159 2.07380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000003 0.002435 0.000948 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.523023e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8468437342 19 19 19 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) -0.0110056535 0.000000 0.988288 0.000000 0.987828 1.628055 0.000000 4.920755 5.619650 4.896988 0.000000 3.346256 3.723755 2.384026 5.443764 0.000000 4.701374 5.373147 5.263535 5.242726 7.216045 0.000000 2.390801 2.960203 3.001495 3.346314 4.920495 3.358263 0.000000 3.001616 3.613344 3.380246 2.384090 4.896835 3.820886 0.987816 0.000000 2.664139 1.676596 3.156441 7.008781 4.793075 6.683749 4.312741 4.972006 0.000000 3.358183 2.395751 3.820778 7.216039 5.242382 7.306690 4.701387 5.263550 0.963083 0.000000 2.960185 3.569830 3.613268 3.723897 5.619495 2.395865 0.988276 1.628045 4.906918 5.373105 0.000000 3.289072 2.354720 3.786066 7.861496 5.426973 7.013404 5.004209 5.749142 0.963388 1.547649 5.475583 0.000000 2.668569 3.188830 1.682163 5.272514 0.963366 6.390055 4.349249 4.455505 4.451201 5.041512 4.946741 5.028797 0.000000 3.279357 3.808584 2.346589 5.959029 1.545828 6.647707 5.028524 5.190673 5.021291 5.696230 5.502520 5.464343 0.963658 0.000000 4.349539 4.946928 4.455708 0.963364 5.272590 5.041694 2.668606 1.682214 6.239070 6.390110 3.188871 7.103678 5.079472 5.851744 0.000000 5.028841 5.502736 5.190933 1.545827 5.959222 5.696277 3.279384 2.346632 6.627311 6.647826 3.808537 7.516526 5.851840 6.672611 0.963657 0.000000 4.312629 4.906834 4.971898 4.793484 7.008693 0.963081 2.664219 3.156583 6.148930 6.683633 1.676683 6.542692 6.238922 6.627105 4.451436 5.021398 0.000000 5.004109 5.475509 5.749044 5.427308 7.861393 1.547656 3.289171 3.786179 6.542741 7.013314 2.354795 6.883303 7.103533 7.516344 5.028951 5.464349 0.963386 0.000000 1.195739 1.864129 1.873016 4.010061 4.009708 3.918597 1.195986 1.873325 3.393125 3.918357 1.864366 4.079799 3.382218 4.054157 3.382586 4.054523 3.393317 4.080001 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1415,-.2966,.3551;-1.772,-.8013,-.2145;-1.5496,.5443,.6746;2.5975,2.6814,-.8135;-2.5974,2.6812,.8137;3.0134,-1.6804,2.0653;1.1414,-.2964,-.3551;1.5497,.5445,-.6745;-2.8657,-1.6988,-1.1141;-3.0135,-1.6798,-2.0656;1.772,-.8013,.2143;-3.3546,-2.4541,-.7696;-2.1762,1.9706,1.3094;-2.4934,2.0403,2.2166;2.1764,1.9708,-1.3092;2.4938,2.0405,-2.2164;2.8655,-1.6993,1.1139;3.3544,-2.4544,.7693;-.0001,-.2632,0; 1.3206543 0.7718527 0.6347157 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420899903 -459.208420900 1 4.577487481805e+02 -1.622664450654e+03 4.328714434931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805377. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.10D+01 1.43D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.70D-01 2.08D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.77D-03 9.55D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 2.35D-05 6.45D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.75D-08 1.88D-05. 23 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.88D-11 5.45D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.33D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 311 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.272 0.000 49.168 0.158 0.000 45.275 54.064 0.000 54.838 -0.158 0.000 55.049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1956.700S Tue Jul 18 19:28:17 2023 -19.28452 -19.28446 -19.28236 -19.28234 -19.27981 -19.27978 -1.19787 -1.17744 -1.17015 -1.16968 -1.16608 -1.15643 -0.71874 -0.70910 -0.70623 -0.69154 -0.69146 -0.68970 -0.68960 -0.59333 -0.56474 -0.54565 -0.54487 -0.52577 -0.49200 -0.48592 -0.47478 -0.47269 -0.47153 -0.47142 -0.12390 -0.10811 -0.09928 -0.09779 -0.04156 -0.02948 -0.02651 -0.01994 -0.01983 -0.01122 -0.00767 -0.00376 -0.00205 0.03268 0.03596 0.03693 0.04627 0.05670 0.05959 0.06229 0.06409 0.08608 0.09379 0.10029 0.11210 0.12372 0.12751 0.13700 0.14888 0.15365 0.16129 0.17619 0.18362 0.19780 0.21624 0.22625 0.24956 0.35539 0.35741 0.36081 0.36512 0.36928 0.37480 0.37878 0.38168 0.45004 0.45626 0.46039 0.51662 0.52445 0.76050 0.76943 0.78792 0.80231 0.81798 0.81996 0.83216 0.83917 0.84259 0.86034 0.86505 0.86848 0.87599 0.88958 0.92390 0.92803 0.95330 0.96361 1.10377 1.11315 1.11357 1.11401 1.11577 1.12817 1.13546 1.15794 1.18350 1.19698 1.21901 1.22151 1.24975 1.26774 1.32253 1.32629 1.34156 1.36270 1.38681 1.39712 1.40979 1.43824 1.49069 1.51194 1.53603 1.53693 1.58418 1.60608 1.62924 1.83116 1.83196 1.83708 1.83850 1.85148 1.85184 1.88803 1.93786 1.93875 1.95481 1.95772 2.08163 2.17017 2.17374 2.22251 2.22917 2.23347 2.23570 2.26293 2.26492 2.41385 2.41453 2.43121 2.43858 2.50290 2.52369 2.63019 2.67137 2.68563 2.93006 2.93114 2.95269 2.95401 2.98758 2.98782 2.99187 2.99280 3.02021 3.05368 3.14287 3.14550 3.15801 3.16628 3.17345 3.17374 3.23773 3.53861 3.54365 3.54605 3.54671 3.58169 3.62236 3.70038 3.71019 3.71461 3.72529 3.73088 3.74751 3.77400 4.78129 4.78915 4.79765 4.80831 4.82888 4.88631 5.18313 5.19932 5.21045 5.23341 5.24804 5.47013 5.47292 5.47514 5.47854 5.60583 5.61138 5.89200 49.68828 49.70228 49.72547 49.73055 49.77119 49.77665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.776244 0.498206 0.493403 0.311531 0.311536 0.313878 -0.776365 0.493400 -0.625549 0.313883 0.498178 0.312005 -0.619085 0.310103 -0.619089 0.310094 -0.625554 0.311996 0.563673 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.779038 0.215213 0.000339 0.002554 0.002536 0.000320 1.00000 -4.10409077e-04 2.81233010e-01 -4.52520869e-05 5.12717033e+01 2.50144932e-04 4.91684561e+01 1.58247545e-01 3.62019951e-04 4.52749134e+01 -1.2521 -0.0013 -0.0009 -0.0007 1.2776 3.0281 12.8502 30.8789 34.2078 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 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8471 30.8787 34.2077 43.9752 58.7961 75.3675 80.0079 91.1943 100.9775 106.7080 126.9697 149.4208 186.4547 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.3678,-.3169;-1.9216,-.2816,.2755;-1.028,-1.2991,-.6283;3.656,-.8101,.7141;-.744,-3.6632,-.7467;1.5388,3.0368,-2.1504;.7983,.8859,.3201;1.6085,.4078,.6214;-3.3002,-.1147,1.2149;-3.3852,-.1994,2.1704;1.034,1.6459,-.266;-4.1321,.2473,.8907;-.7937,-2.844,-1.2512;-1.0486,-3.0867,-2.1483;2.9305,-.438,1.2272;3.2615,-.312,2.1234;1.433,2.9837,-1.1946;1.441,3.8876,-.8612;-.1504,.2311,.0014; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.3678,-.3169;-1.9216,-.2816,.2755;-1.028,-1.2991,-.6283;3.656,-.8101,.7141;-.744,-3.6632,-.7467;1.5388,3.0368,-2.1504;.7983,.8859,.3201;1.6085,.4078,.6214;-3.3002,-.1147,1.2149;-3.3852,-.1994,2.1704;1.034,1.6459,-.266;-4.1321,.2473,.8907;-.7937,-2.844,-1.2512;-1.0486,-3.0867,-2.1483;2.9305,-.438,1.2272;3.2615,-.312,2.1234;1.433,2.9837,-1.1946;1.441,3.8876,-.8612;-.1504,.2311,.0014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF69 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8468437342 19 19 19 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) -0.0110056535 0.000000 0.988288 0.000000 0.987828 1.628055 0.000000 4.920755 5.619650 4.896988 0.000000 3.346256 3.723755 2.384026 5.443764 0.000000 4.701374 5.373147 5.263535 5.242726 7.216045 0.000000 2.390801 2.960203 3.001495 3.346314 4.920495 3.358263 0.000000 3.001616 3.613344 3.380246 2.384090 4.896835 3.820886 0.987816 0.000000 2.664139 1.676596 3.156441 7.008781 4.793075 6.683749 4.312741 4.972006 0.000000 3.358183 2.395751 3.820778 7.216039 5.242382 7.306690 4.701387 5.263550 0.963083 0.000000 2.960185 3.569830 3.613268 3.723897 5.619495 2.395865 0.988276 1.628045 4.906918 5.373105 0.000000 3.289072 2.354720 3.786066 7.861496 5.426973 7.013404 5.004209 5.749142 0.963388 1.547649 5.475583 0.000000 2.668569 3.188830 1.682163 5.272514 0.963366 6.390055 4.349249 4.455505 4.451201 5.041512 4.946741 5.028797 0.000000 3.279357 3.808584 2.346589 5.959029 1.545828 6.647707 5.028524 5.190673 5.021291 5.696230 5.502520 5.464343 0.963658 0.000000 4.349539 4.946928 4.455708 0.963364 5.272590 5.041694 2.668606 1.682214 6.239070 6.390110 3.188871 7.103678 5.079472 5.851744 0.000000 5.028841 5.502736 5.190933 1.545827 5.959222 5.696277 3.279384 2.346632 6.627311 6.647826 3.808537 7.516526 5.851840 6.672611 0.963657 0.000000 4.312629 4.906834 4.971898 4.793484 7.008693 0.963081 2.664219 3.156583 6.148930 6.683633 1.676683 6.542692 6.238922 6.627105 4.451436 5.021398 0.000000 5.004109 5.475509 5.749044 5.427308 7.861393 1.547656 3.289171 3.786179 6.542741 7.013314 2.354795 6.883303 7.103533 7.516344 5.028951 5.464349 0.963386 0.000000 1.195739 1.864129 1.873016 4.010061 4.009708 3.918597 1.195986 1.873325 3.393125 3.918357 1.864366 4.079799 3.382218 4.054157 3.382586 4.054523 3.393317 4.080001 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1415,-.2966,.3551;-1.772,-.8013,-.2145;-1.5496,.5443,.6746;2.5975,2.6814,-.8135;-2.5974,2.6812,.8137;3.0134,-1.6804,2.0653;1.1414,-.2964,-.3551;1.5497,.5445,-.6745;-2.8657,-1.6988,-1.1141;-3.0135,-1.6798,-2.0656;1.772,-.8013,.2143;-3.3546,-2.4541,-.7696;-2.1762,1.9706,1.3094;-2.4934,2.0403,2.2166;2.1764,1.9708,-1.3092;2.4938,2.0405,-2.2164;2.8655,-1.6993,1.1139;3.3544,-2.4544,.7693;-.0001,-.2632,0; 1.3206543 0.7718527 0.6347157 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420899902 -459.208420900 1 4.577487503252e+02 -1.622664451125e+03 4.328714418189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT45.700S Tue Jul 18 19:28:24 2023 -19.28452 -19.28446 -19.28236 -19.28234 -19.27981 -19.27978 -1.19787 -1.17744 -1.17015 -1.16968 -1.16608 -1.15643 -0.71874 -0.70910 -0.70623 -0.69154 -0.69146 -0.68970 -0.68960 -0.59333 -0.56474 -0.54565 -0.54487 -0.52577 -0.49200 -0.48592 -0.47478 -0.47269 -0.47153 -0.47142 -0.12390 -0.10811 -0.09928 -0.09779 -0.04156 -0.02948 -0.02651 -0.01994 -0.01983 -0.01122 -0.00767 -0.00376 -0.00205 0.03268 0.03596 0.03693 0.04627 0.05670 0.05959 0.06229 0.06409 0.08608 0.09379 0.10029 0.11210 0.12372 0.12751 0.13700 0.14888 0.15365 0.16129 0.17619 0.18362 0.19780 0.21624 0.22625 0.24956 0.35539 0.35741 0.36081 0.36512 0.36928 0.37480 0.37878 0.38168 0.45004 0.45626 0.46039 0.51662 0.52445 0.76050 0.76943 0.78792 0.80231 0.81798 0.81996 0.83216 0.83917 0.84259 0.86034 0.86505 0.86848 0.87599 0.88958 0.92390 0.92803 0.95330 0.96361 1.10377 1.11315 1.11357 1.11401 1.11577 1.12817 1.13546 1.15794 1.18350 1.19698 1.21901 1.22151 1.24975 1.26774 1.32253 1.32629 1.34156 1.36270 1.38681 1.39712 1.40979 1.43824 1.49069 1.51194 1.53603 1.53693 1.58418 1.60608 1.62924 1.83116 1.83196 1.83708 1.83850 1.85148 1.85184 1.88803 1.93786 1.93875 1.95481 1.95772 2.08163 2.17017 2.17374 2.22251 2.22917 2.23347 2.23570 2.26293 2.26492 2.41385 2.41453 2.43121 2.43858 2.50290 2.52369 2.63019 2.67137 2.68563 2.93006 2.93114 2.95269 2.95401 2.98758 2.98782 2.99187 2.99280 3.02021 3.05368 3.14287 3.14550 3.15801 3.16628 3.17345 3.17374 3.23773 3.53861 3.54365 3.54605 3.54671 3.58169 3.62236 3.70038 3.71019 3.71461 3.72529 3.73088 3.74751 3.77400 4.78129 4.78915 4.79765 4.80831 4.82888 4.88631 5.18313 5.19932 5.21045 5.23341 5.24804 5.47013 5.47292 5.47514 5.47854 5.60583 5.61138 5.89200 49.68828 49.70228 49.72547 49.73055 49.77119 49.77665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.776244 0.498206 0.493403 0.311531 0.311536 0.313878 -0.776365 0.493400 -0.625549 0.313883 0.498179 0.312005 -0.619085 0.310103 -0.619089 0.310094 -0.625554 0.311996 0.563673 1.00000 -0.0010 0.7148 -0.0001 0.7148 8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020 14.8236 -1.4509 -13.3727 0.0001 2.0243 0.0020 0.0003 11.0177 0.0015 0.0087 -19.3914 -0.0081 -0.0074 5.6589 0.0015 -57.8698 -759.4470 -361.8700 -151.1708 0.0182 50.0564 -0.0072 0.0064 3.2223 0.0116 73.0096 -62.9281 -75.1275 0.0060 -8.0671 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084209 RMSD=8.522e-10 Dipole=0.1530663,-0.2359245,-0.0016229 Quadrupole=7.3262963,2.4984685,-9.8247649,5.4836535,-1.8479003,-1.1385284 PG=C01 [X(H13O6)] 0 -1.1351876966 -0.3677806275 -0.3168705526 0 -1.9215540665 -0.2816277805 0.2755133872 0 -1.0279614967 -1.2990904535 -0.6282695116 0 3.655976384 -0.8100502608 0.7141374212 0 -0.7440441301 -3.663185851 -0.7466837298 0 1.538772416 3.0367919331 -2.1503750967 0 0.7983081422 0.8859164531 0.3201267563 0 1.6085055622 0.4077940126 0.6213891439 0 -3.300226772 -0.1146844236 1.2148559233 0 -3.3851582912 -0.1994445681 2.1704354178 0 1.033957804 1.6459014993 -0.2660308227 0 -4.1320832091 0.2473366106 0.8907062913 0 -0.7937268818 -2.8440028734 -1.2512077472 0 -1.0486332131 -3.086714973 -2.148286752 0 2.9304505383 -0.4379600917 1.2271989085 0 3.2615477683 -0.312027218 2.1233851076 0 1.433032613 2.9837308071 -1.1945881194 0 1.4409932979 3.8875746485 -0.861248554 0 -0.1504131319 0.2311273838 0.0014375508 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.3678,-.3169;-1.9216,-.2816,.2755;-1.028,-1.2991,-.6283;3.656,-.8101,.7141;-.744,-3.6632,-.7467;1.5388,3.0368,-2.1504;.7983,.8859,.3201;1.6085,.4078,.6214;-3.3002,-.1147,1.2149;-3.3852,-.1994,2.1704;1.034,1.6459,-.266;-4.1321,.2473,.8907;-.7937,-2.844,-1.2512;-1.0486,-3.0867,-2.1483;2.9305,-.438,1.2272;3.2615,-.312,2.1234;1.433,2.9837,-1.1946;1.441,3.8876,-.8612;-.1504,.2311,.0014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF69 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 272.8468437342 19 19 19 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) -0.0110056535 0.000000 0.988288 0.000000 0.987828 1.628055 0.000000 4.920755 5.619650 4.896988 0.000000 3.346256 3.723755 2.384026 5.443764 0.000000 4.701374 5.373147 5.263535 5.242726 7.216045 0.000000 2.390801 2.960203 3.001495 3.346314 4.920495 3.358263 0.000000 3.001616 3.613344 3.380246 2.384090 4.896835 3.820886 0.987816 0.000000 2.664139 1.676596 3.156441 7.008781 4.793075 6.683749 4.312741 4.972006 0.000000 3.358183 2.395751 3.820778 7.216039 5.242382 7.306690 4.701387 5.263550 0.963083 0.000000 2.960185 3.569830 3.613268 3.723897 5.619495 2.395865 0.988276 1.628045 4.906918 5.373105 0.000000 3.289072 2.354720 3.786066 7.861496 5.426973 7.013404 5.004209 5.749142 0.963388 1.547649 5.475583 0.000000 2.668569 3.188830 1.682163 5.272514 0.963366 6.390055 4.349249 4.455505 4.451201 5.041512 4.946741 5.028797 0.000000 3.279357 3.808584 2.346589 5.959029 1.545828 6.647707 5.028524 5.190673 5.021291 5.696230 5.502520 5.464343 0.963658 0.000000 4.349539 4.946928 4.455708 0.963364 5.272590 5.041694 2.668606 1.682214 6.239070 6.390110 3.188871 7.103678 5.079472 5.851744 0.000000 5.028841 5.502736 5.190933 1.545827 5.959222 5.696277 3.279384 2.346632 6.627311 6.647826 3.808537 7.516526 5.851840 6.672611 0.963657 0.000000 4.312629 4.906834 4.971898 4.793484 7.008693 0.963081 2.664219 3.156583 6.148930 6.683633 1.676683 6.542692 6.238922 6.627105 4.451436 5.021398 0.000000 5.004109 5.475509 5.749044 5.427308 7.861393 1.547656 3.289171 3.786179 6.542741 7.013314 2.354795 6.883303 7.103533 7.516344 5.028951 5.464349 0.963386 0.000000 1.195739 1.864129 1.873016 4.010061 4.009708 3.918597 1.195986 1.873325 3.393125 3.918357 1.864366 4.079799 3.382218 4.054157 3.382586 4.054523 3.393317 4.080001 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1415,-.2966,.3551;-1.772,-.8013,-.2145;-1.5496,.5443,.6746;2.5975,2.6814,-.8135;-2.5974,2.6812,.8137;3.0134,-1.6804,2.0653;1.1414,-.2964,-.3551;1.5497,.5445,-.6745;-2.8657,-1.6988,-1.1141;-3.0135,-1.6798,-2.0656;1.772,-.8013,.2143;-3.3546,-2.4541,-.7696;-2.1762,1.9706,1.3094;-2.4934,2.0403,2.2166;2.1764,1.9708,-1.3092;2.4938,2.0405,-2.2164;2.8655,-1.6993,1.1139;3.3544,-2.4544,.7693;-.0001,-.2632,0; 1.3206543 0.7718527 0.6347157 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= 210 RedAO= T EigKep= 6.96D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.208420899902 -459.208420900 1 4.577487503252e+02 -1.622664451125e+03 4.328714418189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT242.300S Tue Jul 18 19:28:59 2023 -19.28452 -19.28446 -19.28236 -19.28234 -19.27981 -19.27978 -1.19787 -1.17744 -1.17015 -1.16968 -1.16608 -1.15643 -0.71874 -0.70910 -0.70623 -0.69154 -0.69146 -0.68970 -0.68960 -0.59333 -0.56474 -0.54565 -0.54487 -0.52577 -0.49200 -0.48592 -0.47478 -0.47269 -0.47153 -0.47142 -0.12390 -0.10811 -0.09928 -0.09779 -0.04156 -0.02948 -0.02651 -0.01994 -0.01983 -0.01122 -0.00767 -0.00376 -0.00205 0.03268 0.03596 0.03693 0.04627 0.05670 0.05959 0.06229 0.06409 0.08608 0.09379 0.10029 0.11210 0.12372 0.12751 0.13700 0.14888 0.15365 0.16129 0.17619 0.18362 0.19780 0.21624 0.22625 0.24956 0.35539 0.35741 0.36081 0.36512 0.36928 0.37480 0.37878 0.38168 0.45004 0.45626 0.46039 0.51662 0.52445 0.76050 0.76943 0.78792 0.80231 0.81798 0.81996 0.83216 0.83917 0.84259 0.86034 0.86505 0.86848 0.87599 0.88958 0.92390 0.92803 0.95330 0.96361 1.10377 1.11315 1.11357 1.11401 1.11577 1.12817 1.13546 1.15794 1.18350 1.19698 1.21901 1.22151 1.24975 1.26774 1.32253 1.32629 1.34156 1.36270 1.38681 1.39712 1.40979 1.43824 1.49069 1.51194 1.53603 1.53693 1.58418 1.60608 1.62924 1.83116 1.83196 1.83708 1.83850 1.85148 1.85184 1.88803 1.93786 1.93875 1.95481 1.95772 2.08163 2.17017 2.17374 2.22251 2.22917 2.23347 2.23570 2.26293 2.26492 2.41385 2.41453 2.43121 2.43858 2.50290 2.52369 2.63019 2.67137 2.68563 2.93006 2.93114 2.95269 2.95401 2.98758 2.98782 2.99187 2.99280 3.02021 3.05368 3.14287 3.14550 3.15801 3.16628 3.17345 3.17374 3.23773 3.53861 3.54365 3.54605 3.54671 3.58169 3.62236 3.70038 3.71019 3.71461 3.72529 3.73088 3.74751 3.77400 4.78129 4.78915 4.79765 4.80831 4.82888 4.88631 5.18313 5.19932 5.21045 5.23341 5.24804 5.47013 5.47292 5.47514 5.47854 5.60583 5.61138 5.89200 49.68828 49.70228 49.72547 49.73055 49.77119 49.77665 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.776244 0.498206 0.493403 0.311531 0.311536 0.313878 -0.776365 0.493400 -0.625549 0.313883 0.498179 0.312005 -0.619085 0.310103 -0.619089 0.310094 -0.625554 0.311996 0.563673 1.00000 -0.0010 0.7148 -0.0001 0.7148 8.9409 -7.3336 -19.2554 0.0001 2.0243 0.0020 14.8236 -1.4509 -13.3727 0.0001 2.0243 0.0020 0.0003 11.0177 0.0015 0.0087 -19.3914 -0.0081 -0.0074 5.6589 0.0015 -57.8698 -759.4470 -361.8700 -151.1708 0.0182 50.0564 -0.0072 0.0064 3.2223 0.0116 73.0096 -62.9281 -75.1275 0.0060 -8.0671 -0.0009 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2084209 RMSD=8.522e-10 Dipole=0.1530663,-0.2359245,-0.0016229 Quadrupole=7.3262963,2.4984685,-9.8247649,5.4836535,-1.8479003,-1.1385284 PG=C01 [X(H13O6)] 0 -1.1351876966 -0.3677806275 -0.3168705526 0 -1.9215540665 -0.2816277805 0.2755133872 0 -1.0279614967 -1.2990904535 -0.6282695116 0 3.655976384 -0.8100502608 0.7141374212 0 -0.7440441301 -3.663185851 -0.7466837298 0 1.538772416 3.0367919331 -2.1503750967 0 0.7983081422 0.8859164531 0.3201267563 0 1.6085055622 0.4077940126 0.6213891439 0 -3.300226772 -0.1146844236 1.2148559233 0 -3.3851582912 -0.1994445681 2.1704354178 0 1.033957804 1.6459014993 -0.2660308227 0 -4.1320832091 0.2473366106 0.8907062913 0 -0.7937268818 -2.8440028734 -1.2512077472 0 -1.0486332131 -3.086714973 -2.148286752 0 2.9304505383 -0.4379600917 1.2271989085 0 3.2615477683 -0.312027218 2.1233851076 0 1.433032613 2.9837308071 -1.1945881194 0 1.4409932979 3.8875746485 -0.861248554 0 -0.1504131319 0.2311273838 0.0014375508 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] 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 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.3678,-.3169;-1.9216,-.2816,.2755;-1.028,-1.2991,-.6283;3.656,-.8101,.7141;-.744,-3.6632,-.7467;1.5388,3.0368,-2.1504;.7983,.8859,.3201;1.6085,.4078,.6214;-3.3002,-.1147,1.2149;-3.3852,-.1994,2.1704;1.034,1.6459,-.266;-4.1321,.2473,.8907;-.7937,-2.844,-1.2512;-1.0486,-3.0867,-2.1483;2.9305,-.438,1.2272;3.2615,-.312,2.1234;1.433,2.9837,-1.1946;1.441,3.8876,-.8612;-.1504,.2311,.0014; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #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 basicity/ CONF69 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 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 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 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 272.8468437342 19 19 19 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) -0.0110056535 0.000000 0.988288 0.000000 0.987828 1.628055 0.000000 4.920755 5.619650 4.896988 0.000000 3.346256 3.723755 2.384026 5.443764 0.000000 4.701374 5.373147 5.263535 5.242726 7.216045 0.000000 2.390801 2.960203 3.001495 3.346314 4.920495 3.358263 0.000000 3.001616 3.613344 3.380246 2.384090 4.896835 3.820886 0.987816 0.000000 2.664139 1.676596 3.156441 7.008781 4.793075 6.683749 4.312741 4.972006 0.000000 3.358183 2.395751 3.820778 7.216039 5.242382 7.306690 4.701387 5.263550 0.963083 0.000000 2.960185 3.569830 3.613268 3.723897 5.619495 2.395865 0.988276 1.628045 4.906918 5.373105 0.000000 3.289072 2.354720 3.786066 7.861496 5.426973 7.013404 5.004209 5.749142 0.963388 1.547649 5.475583 0.000000 2.668569 3.188830 1.682163 5.272514 0.963366 6.390055 4.349249 4.455505 4.451201 5.041512 4.946741 5.028797 0.000000 3.279357 3.808584 2.346589 5.959029 1.545828 6.647707 5.028524 5.190673 5.021291 5.696230 5.502520 5.464343 0.963658 0.000000 4.349539 4.946928 4.455708 0.963364 5.272590 5.041694 2.668606 1.682214 6.239070 6.390110 3.188871 7.103678 5.079472 5.851744 0.000000 5.028841 5.502736 5.190933 1.545827 5.959222 5.696277 3.279384 2.346632 6.627311 6.647826 3.808537 7.516526 5.851840 6.672611 0.963657 0.000000 4.312629 4.906834 4.971898 4.793484 7.008693 0.963081 2.664219 3.156583 6.148930 6.683633 1.676683 6.542692 6.238922 6.627105 4.451436 5.021398 0.000000 5.004109 5.475509 5.749044 5.427308 7.861393 1.547656 3.289171 3.786179 6.542741 7.013314 2.354795 6.883303 7.103533 7.516344 5.028951 5.464349 0.963386 0.000000 1.195739 1.864129 1.873016 4.010061 4.009708 3.918597 1.195986 1.873325 3.393125 3.918357 1.864366 4.079799 3.382218 4.054157 3.382586 4.054523 3.393317 4.080001 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 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;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.1415,-.2966,.3551;-1.772,-.8013,-.2145;-1.5496,.5443,.6746;2.5975,2.6814,-.8135;-2.5974,2.6812,.8137;3.0134,-1.6804,2.0653;1.1414,-.2964,-.3551;1.5497,.5445,-.6745;-2.8657,-1.6988,-1.1141;-3.0135,-1.6798,-2.0656;1.772,-.8013,.2143;-3.3546,-2.4541,-.7696;-2.1762,1.9706,1.3094;-2.4934,2.0403,2.2166;2.1764,1.9708,-1.3092;2.4938,2.0405,-2.2164;2.8655,-1.6993,1.1139;3.3544,-2.4544,.7693;-.0001,-.2632,0; 1.3206543 0.7718527 0.6347157 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= 351 RedAO= T EigKep= 5.16D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.213964443281 -459.220270610687 -0.006306167407 -459.226634699969 -0.006364089281 -459.226662367713 -0.000027667744 -459.226671365206 -0.000008997494 -459.226671440680 -0.000000075474 -459.226671482520 -0.000000041840 -459.226671482642 -0.000000000122 -459.226671483 8 4.577061827504e+02 -1.622633775096e+03 4.328650827827e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT577.500S Tue Jul 18 19:30:13 2023 -19.28589 -19.28584 -19.28246 -19.28244 -19.27990 -19.27988 -1.19855 -1.17729 -1.16933 -1.16888 -1.16534 -1.15637 -0.71922 -0.70957 -0.70667 -0.69060 -0.69053 -0.68875 -0.68865 -0.59405 -0.56518 -0.54611 -0.54535 -0.52691 -0.49452 -0.48798 -0.47601 -0.47391 -0.47280 -0.47269 -0.12524 -0.10888 -0.09986 -0.09832 -0.04252 -0.03195 -0.02866 -0.02139 -0.02135 -0.01189 -0.00893 -0.00459 -0.00304 0.03142 0.03365 0.03435 0.04498 0.05528 0.05740 0.06129 0.06221 0.08340 0.09036 0.09895 0.10825 0.12010 0.12011 0.13300 0.14282 0.14835 0.15684 0.17027 0.17905 0.19027 0.21301 0.21851 0.24098 0.33845 0.34192 0.34727 0.35102 0.35581 0.35796 0.36364 0.36434 0.41246 0.42715 0.43505 0.46883 0.47073 0.48422 0.48948 0.49346 0.49564 0.50206 0.51288 0.52177 0.52647 0.56707 0.57975 0.59708 0.60076 0.61469 0.61799 0.62448 0.63159 0.66626 0.66897 0.68493 0.70290 0.72935 0.73096 0.74952 0.75975 0.77478 0.80183 0.81596 0.83170 0.83393 0.83534 0.85899 0.86415 0.87255 0.87528 0.88645 0.89667 0.90035 0.90412 0.90929 0.92830 0.95260 0.96958 0.98015 0.99116 1.00168 1.00793 1.01663 1.02188 1.02978 1.03144 1.03571 1.05125 1.05349 1.06414 1.07242 1.09187 1.12784 1.13926 1.17396 1.19813 1.21448 1.22300 1.24082 1.24919 1.26198 1.29571 1.30318 1.32124 1.32937 1.35620 1.36711 1.38024 1.38408 1.40265 1.40506 1.44656 1.46033 1.46825 1.49602 1.49771 1.52074 1.55009 1.60422 1.62098 1.64514 1.80667 1.82062 1.89829 2.02988 2.07078 2.08797 2.10748 2.11691 2.54564 2.55225 2.56357 2.56362 2.59196 2.59837 2.61061 2.61793 2.69440 2.69513 2.78443 2.80707 2.87487 2.90604 2.91477 2.91711 2.92811 3.02073 3.03464 3.05152 3.07275 3.09615 3.10806 3.11788 3.12502 3.14603 3.15947 3.17918 3.17945 3.18776 3.19022 3.19183 3.20124 3.20768 3.23455 3.24005 3.28077 3.28784 3.33069 3.36955 3.38777 3.41436 3.42984 3.53785 3.54580 3.54809 3.55497 3.71400 3.73068 3.79750 3.80319 3.81365 3.81839 3.86296 3.86399 3.86745 3.87090 3.90203 3.93189 3.93538 3.94367 4.06646 4.07700 4.08083 4.08900 4.13561 4.19021 4.19065 4.22663 4.34547 4.43271 4.43526 4.44058 4.44225 4.62608 4.63317 4.64030 4.64438 4.66651 4.70364 4.77417 4.77889 4.85356 4.85629 4.87739 4.89754 4.92613 4.97866 4.99017 4.99929 5.03635 5.05626 5.07568 5.08291 5.08485 5.08854 5.08880 5.09321 5.09455 5.13567 5.15070 5.17594 5.28168 5.29387 5.29394 5.30572 5.31289 5.31982 5.32125 5.33918 5.35694 5.40729 5.42332 5.43740 5.43786 5.43847 5.43886 5.44252 5.45529 5.51513 5.57184 5.58031 5.62582 5.62739 5.63319 5.64852 5.64986 5.71176 5.74224 6.57378 6.73983 6.74922 6.77539 6.81585 6.86483 6.86502 6.87343 6.87439 6.88088 6.89368 6.96101 6.99745 14.18301 14.18600 14.19065 14.19111 14.19624 14.20509 14.20776 14.21030 14.21561 14.23546 14.23660 14.27084 14.29871 14.33276 14.33656 14.35041 14.35182 14.44628 14.51369 14.51676 14.52923 14.52960 14.55889 14.67550 14.83492 14.84886 14.93963 14.94059 14.94775 14.94918 49.79926 49.82642 49.83801 49.84141 49.85964 49.94397 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.762541 0.465652 0.472687 0.254730 0.254733 0.253336 -0.762565 0.472638 -0.498904 0.253341 0.465577 0.252051 -0.504017 0.254196 -0.504018 0.254191 -0.498902 0.252044 0.625773 1.00000 -0.0011 0.6887 -0.0001 0.6887 8.0286 -7.8736 -19.4033 0.0001 1.9067 0.0020 14.4447 -1.4575 -12.9872 0.0001 1.9067 0.0020 -0.0009 10.9119 0.0016 0.0082 -19.3262 -0.0081 -0.0072 5.6922 0.0016 -55.8927 -770.2368 -367.6977 -152.0049 0.0186 48.7979 -0.0070 0.0067 2.6979 0.0112 63.5524 -67.0707 -77.6761 0.0061 -8.1849 -0.0010 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF69 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2266715 RMSD=7.275e-09 Dipole=0.1474349,-0.2273091,-0.0015676 Quadrupole=7.1318545,2.412427,-9.5442815,5.3596332,-1.758625,-1.0825075 PG=C01 [X(H13O6)] 0 -1.1351876966 -0.3677806275 -0.3168705526 0 -1.9215540665 -0.2816277805 0.2755133872 0 -1.0279614967 -1.2990904535 -0.6282695116 0 3.655976384 -0.8100502608 0.7141374212 0 -0.7440441301 -3.663185851 -0.7466837298 0 1.538772416 3.0367919331 -2.1503750967 0 0.7983081422 0.8859164531 0.3201267563 0 1.6085055622 0.4077940126 0.6213891439 0 -3.300226772 -0.1146844236 1.2148559233 0 -3.3851582912 -0.1994445681 2.1704354178 0 1.033957804 1.6459014993 -0.2660308227 0 -4.1320832091 0.2473366106 0.8907062913 0 -0.7937268818 -2.8440028734 -1.2512077472 0 -1.0486332131 -3.086714973 -2.148286752 0 2.9304505383 -0.4379600917 1.2271989085 0 3.2615477683 -0.312027218 2.1233851076 0 1.433032613 2.9837308071 -1.1945881194 0 1.4409932979 3.8875746485 -0.861248554 0 -0.1504131319 0.2311273838 0.0014375508