Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF79 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:.2295,.5986,.1033;-.1882,.1165,.9248;-.2373,.348,-.7932;.2551,-3.125,3.6888;-1.4334,-.72,-2.1011;-1.6859,2.0073,-4.5213;2.7962,.2508,.0019;3.1977,-.3776,-.6037;-.8301,-.5532,2.0298;-.3094,-1.1696,2.5965;3.3656,1.0246,.0137;-1.3652,-.0074,2.6108;-.8179,.0165,-2.0671;-1.203,.7383,-2.6177;.5821,-2.237,3.5289;1.0782,-1.9856,4.3117;-1.932,1.8806,-3.6023;-2.357,2.6916,-3.3164;1.2196,.455,.0487; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187974/Gau-16742.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187974/" 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/ CONF79 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 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0401 1.0413 1.0019 1.4428 1.4388 0.9598 0.9604 0.9598 0.9606 0.9608 1.5905 0.986 0.9601 1.6743 0.9861 1.675 0.9602 0.9593 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 10 6 6 14 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 10 16 16 14 18 18 112.8521 111.9273 111.1977 106.6714 121.1212 118.9321 119.7002 116.5883 107.5675 117.8123 118.8981 106.9403 120.0808 106.4058 124.2063 122.7714 106.6999 126.4544 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 9 13 1 1 1 9 13 1 2 3 10 14 19 2 3 10 14 19 9 13 15 17 7 9 13 15 17 7 5 8 7 11 4 5 8 7 11 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6215 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 177.4665 179.4219 184.0422 179.617 181.7043 181.7295 181.1471 178.5408 181.6464 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 2 2 12 12 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 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 18 102.3854 -121.4524 -25.3138 110.8485 119.5355 -107.147 -6.8526 126.4649 -10.8432 122.1332 115.8249 -111.1988 -127.932 89.6091 95.4691 -46.9898 127.1178 -29.0621 -96.8972 106.923 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 320 216 270.8380629749 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= 5.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 25 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00074 0.00146 0.00200 0.00228 0.00232 0.00246 0.00492 0.00534 0.00612 0.01141 0.01382 0.01505 0.01591 0.01638 0.02107 0.02201 0.02603 0.02876 0.03429 0.03605 0.04092 0.05085 0.06914 0.07738 0.09300 0.10914 0.12989 0.13219 0.13798 0.14069 0.15648 0.15836 0.15877 0.16031 0.16094 0.16106 0.16246 0.40353 0.41162 0.46846 0.50056 0.50237 0.55319 0.55412 0.55423 0.55453 0.55497 0.55565 0.55646 0.60647 -2.30872231e-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 1.94579 1.94975 1.88608 2.79320 2.78318 1.82066 1.81795 1.82016 1.82065 1.82133 3.05387 1.85969 1.81837 3.23992 1.86144 3.22386 1.82040 1.81992 1.99609 1.98174 1.97588 1.87060 2.21595 2.14917 2.20272 2.12123 1.88999 2.16738 2.13741 1.88644 2.16613 1.86023 2.20491 2.18878 1.86421 2.22883 3.12256 3.11992 3.13550 3.13532 3.16178 3.20464 3.19924 3.17285 3.11620 3.20230 1.60602 -1.89816 -0.73489 2.04412 1.64525 -1.91735 -0.67689 2.04370 -0.55818 2.09753 1.76341 -1.86406 -1.99159 1.52637 1.52555 -1.23968 1.95769 -1.24833 -1.60300 1.47416 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00002 -0.00001 -0.00000 0.00006 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00004 0.00001 -0.00010 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00004 -0.00005 0.00006 -0.00003 -0.00001 -0.00001 -0.00007 -0.00011 -0.00000 -0.00014 0.00002 0.00018 -0.00008 -0.00000 0.00008 -0.00005 -0.00006 0.00059 -0.00029 -0.00010 0.00009 -0.00005 0.00016 -0.00021 -0.00013 -0.00005 0.00015 -0.00002 0.00018 0.00024 0.00012 0.00016 0.00005 0.00067 0.00021 0.00068 0.00022 0.00014 0.00015 -0.00000 0.00000 -0.00044 -0.00054 -0.00068 -0.00078 -0.00001 -0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00004 -0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00003 -0.00004 0.00005 0.00000 -0.00007 0.00005 -0.00001 0.00008 0.00001 -0.00011 0.00007 0.00001 -0.00008 0.00000 -0.00000 0.00010 -0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00007 -0.00006 -0.00007 -0.00016 -0.00003 -0.00012 0.00011 0.00011 0.00016 0.00016 0.00009 0.00002 0.00004 -0.00002 0.00009 0.00022 0.00004 0.00016 0.00009 0.00011 0.00004 0.00006 -0.00003 -0.00003 -0.00001 0.00006 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00008 0.00001 -0.00015 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00006 -0.00006 0.00003 -0.00007 0.00004 -0.00001 -0.00014 -0.00006 -0.00001 -0.00006 0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00005 -0.00006 0.00069 -0.00029 -0.00011 0.00006 -0.00006 0.00017 -0.00028 -0.00019 -0.00012 -0.00001 -0.00005 0.00005 0.00035 0.00023 0.00032 0.00021 0.00076 0.00023 0.00072 0.00019 0.00023 0.00036 0.00003 0.00016 -0.00035 -0.00043 -0.00064 -0.00072 1.94576 1.94972 1.88607 2.79325 2.78323 1.82064 1.81794 1.82015 1.82063 1.82131 3.05386 1.85969 1.81836 3.23984 1.86145 3.22371 1.82038 1.81990 1.99614 1.98172 1.97587 1.87066 2.21589 2.14919 2.20264 2.12127 1.88999 2.16724 2.13735 1.88643 2.16607 1.86026 2.20497 2.18876 1.86422 2.22883 3.12251 3.11986 3.13619 3.13503 3.16167 3.20470 3.19918 3.17302 3.11591 3.20211 1.60590 -1.89817 -0.73494 2.04417 1.64560 -1.91711 -0.67657 2.04391 -0.55742 2.09776 1.76414 -1.86387 -1.99135 1.52674 1.52558 -1.23952 1.95734 -1.24876 -1.60364 1.47345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.001394 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.143268e-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 2 3 4 5 6 7 7 7 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0297 1.0318 0.9981 1.4781 1.4728 0.9635 0.962 0.9632 0.9634 0.9638 1.616 0.9841 0.9622 1.7145 0.985 1.706 0.9633 0.9631 -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 10 6 6 14 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 10 16 16 14 18 18 114.3678 113.5451 113.2097 107.1777 126.9644 123.1382 126.2064 121.5373 108.2887 124.1819 122.4646 108.085 124.1099 106.5832 126.3321 125.4077 106.8114 127.7024 -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 9 13 1 1 1 9 13 2 3 10 14 19 2 3 10 14 9 13 15 17 7 9 13 15 17 5 8 7 11 4 5 8 7 11 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.9095 -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 = 0.0 178.7584 179.651 179.6407 181.1566 183.6121 183.3028 181.7909 178.5449 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 2 2 12 12 3 3 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 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 92.0181 -108.7563 -42.1061 117.1194 94.2659 -109.8558 -38.7829 117.0953 -31.9811 120.1798 101.0361 -106.803 -114.1095 87.4547 87.4075 -71.0283 112.1675 -71.524 -91.8451 -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) -0.0112902593 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:.2295,.5986,.1033;-.1882,.1165,.9248;-.2373,.348,-.7932;.2551,-3.125,3.6889;-1.4334,-.72,-2.1011;-1.6859,2.0073,-4.5213;2.7962,.2508,.0019;3.1977,-.3776,-.6037;-.8301,-.5532,2.0298;-.3094,-1.1696,2.5965;3.3656,1.0246,.0137;-1.3652,-.0074,2.6108;-.8179,.0165,-2.0672;-1.203,.7383,-2.6177;.5821,-2.237,3.5289;1.0782,-1.9856,4.3117;-1.932,1.8806,-3.6023;-2.357,2.6916,-3.3164;1.2196,.455,.0487; 0.000000 1.040070 0.000000 1.041295 1.734136 0.000000 5.169387 4.283022 5.691460 0.000000 3.059908 3.377243 2.069267 6.492952 0.000000 5.199981 5.956318 4.330222 9.874965 3.655049 0.000000 2.592111 3.126698 3.137410 5.607765 4.822249 6.605541 0.000000 3.203560 3.747584 3.515849 5.884963 4.879148 6.699583 0.960638 0.000000 2.482110 1.442780 3.022019 3.247235 4.178000 7.085571 4.231864 4.815485 0.000000 3.103776 2.112731 3.714612 2.309871 4.851070 7.915242 4.288887 4.813350 0.986045 0.000000 3.166197 3.779469 3.753640 6.356198 5.526892 6.859291 0.960809 1.541285 4.915091 4.999151 0.000000 3.032791 2.059921 3.603516 3.675186 4.765926 7.418146 4.918296 5.593669 0.960065 1.570182 5.494548 0.000000 2.479258 3.059094 1.438782 6.644701 0.960389 3.277133 4.171019 4.292068 4.136376 4.838941 4.779995 4.709915 0.000000 3.078155 3.737005 2.100895 7.538153 1.564173 2.338231 4.805497 4.966581 4.837969 5.623753 5.279985 5.283878 0.986103 0.000000 4.460925 3.593580 5.102325 0.959787 6.169298 9.378894 4.850884 5.232281 2.660224 1.674332 5.544576 3.099288 6.193070 7.058288 0.000000 5.010864 4.182531 5.764988 1.537441 7.002339 10.079895 5.150431 5.589114 3.301552 2.352217 5.724126 3.574347 6.949288 7.787097 0.960186 0.000000 4.477375 5.162087 3.621083 9.110469 3.043884 0.959776 6.164565 6.356452 6.233619 7.096630 6.470954 6.518333 2.659465 1.675034 8.609841 9.308022 0.000000 4.771241 5.415004 4.043826 9.472601 3.737532 1.539637 6.597229 6.901664 6.437545 7.352858 6.827657 6.587891 3.329533 2.373895 8.932394 9.584565 0.959261 0.000000 1.001919 1.692295 1.686007 5.195901 3.611148 5.633502 1.590457 2.243149 3.023616 3.386529 2.220639 3.668626 2.969941 3.613666 4.445765 4.914163 5.029379 5.396126 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:.1025,.3012,-.568;-.6834,-.3795,-.5405;.9049,.0171,.0317;-4.5463,-1.2126,1.1112;1.9324,-1.0218,1.497;5.2286,-.1839,.1582;-.707,2.7077,-.0456;-.5668,3.1127,.8142;-1.7259,-1.3756,-.4898;-2.6235,-1.1273,-.166;-.5599,3.3945,-.7011;-1.8404,-1.918,-1.2737;2.0314,-.3032,.8675;2.9195,-.406,.4515;-4.1328,-.6955,.4164;-4.8457,-.3568,-.1304;4.4575,-.6564,-.1631;4.6755,-.975,-1.0412;-.2004,1.2313,-.3511; 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0.000000 1.029669 0.000000 1.031761 1.732455 0.000000 5.328435 4.431639 5.673413 0.000000 3.159707 3.548783 2.164863 6.282074 0.000000 5.214713 5.995770 4.383638 9.763998 3.748074 0.000000 2.612971 3.166463 3.187292 6.298609 4.909635 6.567619 0.000000 3.297861 3.822791 3.697922 6.467295 5.102854 6.900539 0.963448 0.000000 2.506744 1.478097 3.067840 3.331648 4.458004 7.188954 4.324829 4.918602 0.000000 3.202165 2.207191 3.739584 2.391727 4.941457 7.962298 4.607725 5.066571 0.984106 0.000000 3.227864 3.812099 3.858830 7.065330 5.671486 6.883772 0.963804 1.551011 4.953383 5.289918 0.000000 3.108901 2.144420 3.705216 3.742076 5.130019 7.575694 4.981489 5.664369 0.962240 1.577557 5.491683 0.000000 2.503653 3.098701 1.472793 6.487425 0.962016 3.337379 4.288726 4.599299 4.232554 4.843385 4.962353 4.856687 0.000000 3.134216 3.795424 2.167226 7.372091 1.576101 2.396294 4.908629 5.270230 4.937015 5.639219 5.460526 5.442674 0.985032 0.000000 4.656585 3.756611 5.135012 0.963450 6.045613 9.379483 5.492853 5.720261 2.698327 1.714494 6.211614 3.148279 6.115307 6.999886 0.000000 5.231110 4.366796 5.815763 1.544664 6.869750 10.139167 5.697539 5.887387 3.365349 2.413397 6.337554 3.723638 6.884345 7.776931 0.963313 0.000000 4.542052 5.237600 3.701527 8.966276 3.126419 0.963186 6.202927 6.610020 6.352741 7.144481 6.580655 6.703386 2.690875 1.705991 8.595419 9.377302 0.000000 5.037264 5.633668 4.264449 9.323272 3.758474 1.546537 6.896850 7.380824 6.624001 7.463276 7.242216 6.852166 3.372009 2.418146 8.974645 9.777815 0.963058 0.000000 0.998070 1.696295 1.694796 5.563747 3.684186 5.619140 1.616040 2.326432 3.070517 3.579612 2.289847 3.729534 3.026359 3.681365 4.819873 5.257416 5.075028 5.673897 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:.1129,.4849,-.5297;-.727,-.096,-.6609;.8483,.0461,.0457;-4.4052,-1.8028,1.1273;1.8248,-1.1322,1.577;5.2075,-.4076,.1347;-.4265,2.9671,.083;-.5144,3.3604,.9581;-1.8842,-.9862,-.892;-2.7164,-1.0059,-.3671;-.2838,3.6883,-.5402;-2.0653,-1.3613,-1.7594;1.9483,-.5223,.8434;2.8496,-.6674,.4734;-4.1389,-1.0495,.5889;-4.9257,-.5074,.4664;4.4237,-.893,-.1443;4.7153,-1.5459,-.7894;-.0901,1.424,-.2594; 1.8231996 0.5804250 0.4772148 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= 214 214 214 214 214 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= 6.48D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 -1.92857775e-01 3.51820766e-01 -2.21312018e-01 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 0.000626433 -0.000192484 0.000011161 0.000883119 0.000845284 -0.001702860 0.001065733 0.000634679 0.001528612 -0.001101455 -0.004212269 0.000462949 -0.001583378 -0.002807527 -0.000808876 0.000747987 0.000294631 -0.003877679 -0.002251056 0.000187297 0.000734367 0.001944105 -0.002879142 -0.001757173 0.000137862 -0.000026017 -0.000913270 0.000208562 -0.000862778 0.000899206 0.002675262 0.002749412 0.000658416 -0.002531625 0.001203698 0.002024886 0.000357335 0.000451995 -0.000009559 -0.000523058 0.000423147 -0.000958954 -0.000611239 0.002011289 -0.002126967 0.002439158 0.000851184 0.002612198 0.001223449 -0.002339445 0.001703210 -0.002277065 0.003293764 0.001229047 -0.001430128 0.000373282 0.000291286 0.004212269 0.001669026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209366788875 -459.209367370917 -0.000000582042 -459.209367373586 -0.000000002669 -459.209367377066 -0.000000003480 -459.209367377349 -0.000000000283 -459.209367377363 -0.000000000014 -459.209367377 6 4.577449835704e+02 -1.609319357520e+03 4.261786994273e+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) PT3334.800S Tue Jul 18 19:12:01 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 -0.715121 0.519180 0.524744 0.306214 0.300615 0.308809 -0.597136 0.310164 -0.718854 0.479319 0.311294 0.306364 -0.711060 0.479744 -0.605758 0.307828 -0.613377 0.309941 0.497090 1.00000 -19.31344 -19.29327 -19.27537 -19.27182 -19.27175 -19.27120 -1.21872 -1.18069 -1.16862 -1.16558 -1.15537 -1.15201 -0.73267 -0.73046 -0.70296 -0.68942 -0.68834 -0.68457 -0.68173 -0.59276 -0.56295 -0.56049 -0.53564 -0.52196 -0.51487 -0.48520 -0.47014 -0.46968 -0.46666 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03172 -0.02400 -0.01934 -0.01704 -0.01622 -0.00496 -0.00172 0.02067 0.02356 0.03027 0.03831 0.04622 0.05413 0.06237 0.07005 0.07997 0.08756 0.09198 0.09957 0.10600 0.10966 0.12519 0.13252 0.15264 0.15533 0.15970 0.17641 0.18579 0.19229 0.19874 0.20576 0.23692 0.35146 0.35877 0.36230 0.36699 0.37670 0.37906 0.38129 0.38198 0.43096 0.45938 0.46545 0.49103 0.50280 0.74284 0.77493 0.78472 0.79028 0.80136 0.82150 0.83322 0.83967 0.85008 0.86638 0.86912 0.87138 0.88622 0.89303 0.91568 0.92471 0.93220 0.96014 1.10036 1.10228 1.10576 1.11762 1.12074 1.14659 1.15244 1.15480 1.19403 1.19655 1.22638 1.24090 1.26341 1.26382 1.30110 1.32790 1.33187 1.36133 1.39081 1.39858 1.40082 1.46498 1.48011 1.49235 1.52941 1.55950 1.58083 1.59048 1.60449 1.80729 1.82541 1.83248 1.83927 1.84476 1.86637 1.89861 1.91258 1.93744 1.95246 1.96163 2.13793 2.14797 2.20625 2.21940 2.23037 2.23527 2.24811 2.26319 2.32308 2.33681 2.41785 2.42449 2.42620 2.54823 2.56891 2.58802 2.62134 2.63421 2.93249 2.93655 2.94893 2.97650 2.98296 2.99196 3.00046 3.00133 3.01241 3.02111 3.11883 3.13255 3.15295 3.17051 3.17171 3.18443 3.19456 3.53085 3.54463 3.55236 3.57769 3.57907 3.59494 3.70012 3.71488 3.71969 3.72954 3.73633 3.74380 3.75434 4.77962 4.79504 4.79906 4.80626 4.82302 4.86518 5.16220 5.17607 5.21317 5.22166 5.26820 5.46451 5.47592 5.48250 5.53707 5.54248 5.67137 5.74717 49.68605 49.70945 49.71659 49.74398 49.76840 49.78276 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 -0.717752 0.544497 0.539813 0.308133 0.309101 0.309694 -0.623420 0.317822 -0.744039 0.484292 0.317604 0.311238 -0.739010 0.487183 -0.617711 0.309924 -0.623395 0.312232 0.513793 1.00000 -2.30415675e-01 2.61039632e-01 2.41686184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5857 0.6635 0.6143 1.0773 30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734 33.5674 -7.0346 -26.5328 -0.4966 -3.3773 0.9734 25.6981 72.5226 -0.5575 -11.3254 -76.6792 9.8733 -7.4961 -7.9243 4.2495 9.5965 145.3096 -173.0697 -101.0895 10.8931 -194.6254 -12.3369 1.5908 14.5758 8.6407 -270.0232 -262.2795 -55.2899 -0.9330 -38.6395 7.3179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2093674 5.37E-9 9.069E-6 -2.9287612,-9.359948,12.2887092,-2.8741205,7.7816528,-18.2813898 C01 [X(H13O6)] 0.3447734 -0.2425739 0.0439831 -0.000016748 -0.000012221 0.000002201 0.000016228 0.000003289 -0.000016355 0.000014833 0.000003767 0.000014851 0.000006173 0.000007823 -0.000001427 0.000002515 0.000003531 0.000008129 -0.000004575 0.000000107 0.000008996 0.000025139 0.000000851 -0.000006801 -0.000012248 0.000006021 0.000005278 -0.000013500 0.000005354 0.000011962 0.000016362 0.000001712 -0.000002728 -0.000011775 -0.000008179 0.000000475 0.000001488 -0.000006044 -0.000001500 -0.000002279 -0.000001325 -0.000018103 -0.000010889 0.000005038 0.000002490 -0.000007274 -0.000012361 0.000004920 -0.000006418 0.000006689 -0.000006516 0.000004748 0.000002886 -0.000010360 0.000007148 -0.000008497 0.000002098 -0.000008928 0.000001560 0.000002390 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:.3683,.6498,.0809;.0128,.2632,.9665;-.1563,.3501,-.7555;-.3951,-3.2778,3.5999;-1.3075,-.8652,-2.1282;-1.7089,2.0036,-4.5067;2.9677,.5097,-.1442;3.4956,-.191,-.5425;-.5702,-.2482,2.2249;-.295,-1.0623,2.7044;3.5265,1.2934,-.0939;-1.0096,.3365,2.8501;-.8663,-.0214,-1.9912;-1.2938,.6458,-2.5763;.1747,-2.5076,3.498;.8783,-2.5981,4.1497;-2.0096,1.7933,-3.6162;-2.804,2.3149,-3.46;1.3571,.5638,-.0233; Gaussian 16 GINC-CIBELES2-166 LAMSABHI Optimization basicity/ CONF79 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:.3683,.6498,.0809;.0128,.2632,.9665;-.1563,.3501,-.7555;-.3951,-3.2778,3.5999;-1.3075,-.8652,-2.1282;-1.7089,2.0036,-4.5067;2.9677,.5097,-.1442;3.4956,-.191,-.5425;-.5702,-.2482,2.2249;-.295,-1.0623,2.7044;3.5265,1.2934,-.0939;-1.0096,.3365,2.8501;-.8663,-.0214,-1.9912;-1.2938,.6458,-2.5763;.1747,-2.5076,3.498;.8783,-2.5981,4.1497;-2.0096,1.7933,-3.6162;-2.804,2.3149,-3.46;1.3571,.5638,-.0233; Optimization basicity/ CONF79 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/CONF79/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 9 9 10 13 14 15 17 2 3 19 9 13 15 13 17 8 11 19 10 12 15 14 17 16 18 1.0297 1.0318 0.9981 1.4781 1.4728 0.9635 0.962 0.9632 0.9634 0.9638 1.616 0.9841 0.9622 1.7145 0.985 1.706 0.9633 0.9631 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 10 6 6 14 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 10 16 16 14 18 18 114.3678 113.5451 113.2097 107.1777 126.9644 123.1382 126.2064 121.5373 108.2887 124.1819 122.4646 108.085 124.1099 106.5832 126.3321 125.4077 106.8114 127.7024 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 9 13 1 1 1 9 13 1 2 3 10 14 19 2 3 10 14 19 9 13 15 17 7 9 13 15 17 7 5 8 7 11 4 5 8 7 11 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.9095 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 178.7584 179.651 179.6407 181.1566 183.6121 183.3028 181.7909 178.5449 183.4783 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 2 2 12 12 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 13 13 13 13 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 92.0181 -108.7563 -42.1061 117.1194 94.2659 -109.8558 -38.7829 117.0953 -31.9811 120.1798 101.0361 -106.803 -114.1095 87.4547 87.4075 -71.0283 112.1675 -71.524 -91.8451 84.4634 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. 0.00028 0.00034 0.00042 0.00055 0.00068 0.00107 0.00114 0.00168 0.00191 0.00198 0.00516 0.01108 0.01175 0.01477 0.01513 0.01601 0.01688 0.01882 0.01906 0.02050 0.02069 0.02124 0.02360 0.02425 0.02581 0.02735 0.02949 0.03071 0.03168 0.03710 0.04444 0.07396 0.07889 0.09270 0.09333 0.10261 0.10301 0.10365 0.35332 0.36248 0.42745 0.46332 0.46613 0.53372 0.53412 0.53514 0.53829 0.53911 0.54018 0.54042 0.54127 Angle between quadratic step and forces= 77.43 degrees. 1 2 0.00111158 0.00000059 0.00000044 0.00000008 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 1.94579 1.94975 1.88608 2.79320 2.78318 1.82066 1.81795 1.82016 1.82065 1.82133 3.05387 1.85969 1.81837 3.23992 1.86144 3.22386 1.82040 1.81992 1.99609 1.98174 1.97588 1.87060 2.21595 2.14917 2.20272 2.12123 1.88999 2.16738 2.13741 1.88644 2.16613 1.86023 2.20491 2.18878 1.86421 2.22883 3.12256 3.11992 3.13550 3.13532 3.16178 3.20464 3.19924 3.17285 3.11620 3.20230 1.60602 -1.89816 -0.73489 2.04412 1.64525 -1.91735 -0.67689 2.04370 -0.55818 2.09753 1.76341 -1.86406 -1.99159 1.52637 1.52555 -1.23968 1.95769 -1.24833 -1.60300 1.47416 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 -0.00008 -0.00005 -0.00000 0.00020 0.00019 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 -0.00017 0.00002 -0.00033 -0.00002 -0.00002 0.00004 -0.00009 -0.00012 0.00007 -0.00021 0.00002 -0.00027 0.00023 -0.00002 -0.00051 -0.00007 0.00000 0.00016 0.00003 -0.00032 0.00026 0.00002 -0.00033 -0.00010 -0.00014 0.00052 -0.00035 -0.00011 -0.00007 -0.00011 0.00015 -0.00020 -0.00028 0.00009 -0.00040 0.00037 -0.00012 0.00069 0.00050 0.00096 0.00078 0.00225 0.00082 0.00195 0.00052 0.00034 0.00098 0.00022 0.00086 0.00002 -0.00092 -0.00117 -0.00210 -0.00008 -0.00005 -0.00000 0.00020 0.00019 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 0.00001 -0.00001 -0.00017 0.00002 -0.00033 -0.00002 -0.00002 0.00004 -0.00009 -0.00012 0.00007 -0.00021 0.00002 -0.00027 0.00023 -0.00002 -0.00051 -0.00007 0.00000 0.00016 0.00003 -0.00032 0.00026 0.00002 -0.00033 -0.00010 -0.00014 0.00052 -0.00035 -0.00011 -0.00007 -0.00011 0.00015 -0.00020 -0.00028 0.00009 -0.00040 0.00037 -0.00012 0.00069 0.00050 0.00096 0.00078 0.00225 0.00082 0.00195 0.00052 0.00034 0.00098 0.00022 0.00086 0.00002 -0.00091 -0.00117 -0.00210 1.94571 1.94970 1.88607 2.79340 2.78337 1.82064 1.81794 1.82014 1.82063 1.82130 3.05387 1.85970 1.81836 3.23975 1.86146 3.22352 1.82038 1.81990 1.99614 1.98164 1.97576 1.87067 2.21573 2.14918 2.20244 2.12145 1.88997 2.16688 2.13734 1.88644 2.16629 1.86026 2.20459 2.18904 1.86423 2.22849 3.12246 3.11978 3.13602 3.13497 3.16167 3.20456 3.19912 3.17300 3.11600 3.20202 1.60611 -1.89856 -0.73452 2.04400 1.64594 -1.91684 -0.67593 2.04448 -0.55592 2.09835 1.76537 -1.86354 -1.99124 1.52735 1.52577 -1.23882 1.95771 -1.24924 -1.60417 1.47206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000006 0.002953 0.001112 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.456232e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1971807551 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) -0.0108736100 0.000000 1.029669 0.000000 1.031761 1.732455 0.000000 5.328435 4.431639 5.673413 0.000000 3.159707 3.548783 2.164863 6.282074 0.000000 5.214713 5.995770 4.383638 9.763998 3.748074 0.000000 2.612971 3.166463 3.187292 6.298609 4.909635 6.567619 0.000000 3.297861 3.822791 3.697922 6.467295 5.102854 6.900539 0.963448 0.000000 2.506744 1.478097 3.067840 3.331648 4.458004 7.188954 4.324829 4.918602 0.000000 3.202165 2.207191 3.739584 2.391727 4.941457 7.962298 4.607725 5.066571 0.984106 0.000000 3.227864 3.812099 3.858830 7.065330 5.671486 6.883772 0.963804 1.551011 4.953383 5.289918 0.000000 3.108901 2.144420 3.705216 3.742076 5.130019 7.575694 4.981489 5.664369 0.962240 1.577557 5.491683 0.000000 2.503653 3.098701 1.472793 6.487425 0.962016 3.337379 4.288726 4.599299 4.232554 4.843385 4.962353 4.856687 0.000000 3.134216 3.795424 2.167226 7.372091 1.576101 2.396294 4.908629 5.270230 4.937015 5.639219 5.460526 5.442674 0.985032 0.000000 4.656585 3.756611 5.135012 0.963450 6.045613 9.379483 5.492853 5.720261 2.698327 1.714494 6.211614 3.148279 6.115307 6.999886 0.000000 5.231110 4.366796 5.815763 1.544664 6.869750 10.139167 5.697539 5.887387 3.365349 2.413397 6.337554 3.723638 6.884345 7.776931 0.963313 0.000000 4.542052 5.237600 3.701527 8.966276 3.126419 0.963186 6.202927 6.610020 6.352741 7.144481 6.580655 6.703386 2.690875 1.705991 8.595419 9.377302 0.000000 5.037264 5.633668 4.264449 9.323272 3.758474 1.546537 6.896850 7.380824 6.624001 7.463276 7.242216 6.852166 3.372009 2.418146 8.974645 9.777815 0.963058 0.000000 0.998070 1.696295 1.694796 5.563747 3.684186 5.619140 1.616040 2.326432 3.070517 3.579612 2.289847 3.729534 3.026359 3.681365 4.819873 5.257416 5.075028 5.673897 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:.1129,.4849,-.5297;-.727,-.096,-.6609;.8483,.0461,.0457;-4.4052,-1.8028,1.1273;1.8248,-1.1322,1.577;5.2075,-.4076,.1347;-.4265,2.9671,.083;-.5144,3.3604,.9581;-1.8842,-.9862,-.892;-2.7164,-1.0059,-.3671;-.2838,3.6883,-.5402;-2.0653,-1.3613,-1.7594;1.9483,-.5223,.8434;2.8496,-.6674,.4734;-4.1389,-1.0495,.5889;-4.9257,-.5074,.4664;4.4237,-.893,-.1443;4.7153,-1.5459,-.7894;-.0901,1.424,-.2594; 1.8231996 0.5804250 0.4772148 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= 6.48D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367377369 -459.209367377 1 4.577449849719e+02 -1.609319375350e+03 4.261787158559e+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. 5810 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805398. 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= 2.22D+01 1.45D+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= 7.42D-01 1.76D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.32D-03 1.04D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.92D-05 6.40D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.00D-08 2.61D-05. 28 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.39D-11 4.87D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.16D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 316 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.897 -0.323 47.720 -1.017 0.420 43.397 57.267 -0.094 54.260 -1.386 0.222 52.527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1002.900S Tue Jul 18 19:14:07 2023 -19.31344 -19.29327 -19.27537 -19.27182 -19.27175 -19.27120 -1.21872 -1.18069 -1.16862 -1.16558 -1.15537 -1.15201 -0.73267 -0.73046 -0.70296 -0.68942 -0.68834 -0.68457 -0.68173 -0.59276 -0.56295 -0.56049 -0.53564 -0.52196 -0.51487 -0.48520 -0.47014 -0.46968 -0.46666 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06517 -0.03172 -0.02400 -0.01934 -0.01704 -0.01622 -0.00496 -0.00172 0.02067 0.02356 0.03027 0.03831 0.04622 0.05413 0.06237 0.07005 0.07997 0.08756 0.09198 0.09957 0.10600 0.10966 0.12519 0.13252 0.15264 0.15533 0.15970 0.17641 0.18579 0.19229 0.19874 0.20576 0.23692 0.35146 0.35877 0.36230 0.36699 0.37670 0.37906 0.38129 0.38198 0.43096 0.45938 0.46545 0.49103 0.50280 0.74284 0.77493 0.78472 0.79028 0.80136 0.82150 0.83322 0.83967 0.85008 0.86638 0.86912 0.87138 0.88622 0.89303 0.91568 0.92471 0.93220 0.96014 1.10036 1.10228 1.10576 1.11762 1.12074 1.14659 1.15244 1.15480 1.19403 1.19655 1.22638 1.24090 1.26341 1.26382 1.30110 1.32790 1.33187 1.36133 1.39081 1.39858 1.40082 1.46498 1.48011 1.49235 1.52941 1.55950 1.58083 1.59048 1.60449 1.80729 1.82541 1.83248 1.83927 1.84476 1.86637 1.89861 1.91258 1.93744 1.95246 1.96163 2.13793 2.14797 2.20625 2.21940 2.23037 2.23527 2.24811 2.26319 2.32308 2.33681 2.41785 2.42449 2.42620 2.54823 2.56891 2.58802 2.62134 2.63421 2.93249 2.93655 2.94893 2.97650 2.98296 2.99196 3.00046 3.00133 3.01241 3.02111 3.11883 3.13255 3.15295 3.17051 3.17171 3.18443 3.19456 3.53085 3.54463 3.55236 3.57769 3.57907 3.59494 3.70012 3.71488 3.71969 3.72954 3.73633 3.74380 3.75434 4.77962 4.79504 4.79906 4.80626 4.82302 4.86518 5.16220 5.17607 5.21317 5.22166 5.26820 5.46451 5.47592 5.48250 5.53707 5.54248 5.67137 5.74717 49.68605 49.70945 49.71659 49.74398 49.76840 49.78276 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 -0.717752 0.544497 0.539813 0.308133 0.309101 0.309694 -0.623420 0.317822 -0.744039 0.484292 0.317604 0.311238 -0.739010 0.487183 -0.617711 0.309924 -0.623395 0.312232 0.513793 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880350 0.012006 0.051491 0.057275 0.000346 -0.001468 1.00000 -2.30415740e-01 2.61039839e-01 2.41685937e-01 5.48969736e+01 -3.22997859e-01 4.77201823e+01 -1.01681945e+00 4.19872666e-01 4.33972508e+01 -2.4897 -0.0007 0.0002 0.0006 1.0926 1.7856 12.7325 18.5145 30.8336 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 12.7320 18.5130 30.8333 45.8594 61.5316 67.5012 85.1601 101.1355 104.3424 121.0651 184.3576 211.6478 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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:.3683,.6498,.0809;.0128,.2632,.9665;-.1563,.3501,-.7555;-.3951,-3.2778,3.5999;-1.3075,-.8652,-2.1282;-1.7089,2.0036,-4.5067;2.9677,.5097,-.1442;3.4956,-.191,-.5425;-.5702,-.2482,2.2249;-.295,-1.0623,2.7044;3.5265,1.2934,-.0939;-1.0096,.3365,2.8501;-.8663,-.0214,-1.9912;-1.2938,.6458,-2.5763;.1747,-2.5076,3.498;.8783,-2.5981,4.1497;-2.0096,1.7933,-3.6162;-2.804,2.3149,-3.46;1.3571,.5638,-.0233; 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:.3683,.6498,.0809;.0128,.2632,.9665;-.1563,.3501,-.7555;-.3951,-3.2778,3.5999;-1.3075,-.8652,-2.1282;-1.7089,2.0036,-4.5067;2.9677,.5097,-.1442;3.4956,-.191,-.5425;-.5702,-.2482,2.2249;-.295,-1.0623,2.7044;3.5265,1.2934,-.0939;-1.0096,.3365,2.8501;-.8663,-.0214,-1.9912;-1.2938,.6458,-2.5763;.1747,-2.5076,3.498;.8783,-2.5981,4.1497;-2.0096,1.7933,-3.6162;-2.804,2.3149,-3.46;1.3571,.5638,-.0233; 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/ CONF79 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 30 266.1971807551 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) -0.0108736100 0.000000 1.029669 0.000000 1.031761 1.732455 0.000000 5.328435 4.431639 5.673413 0.000000 3.159707 3.548783 2.164863 6.282074 0.000000 5.214713 5.995770 4.383638 9.763998 3.748074 0.000000 2.612971 3.166463 3.187292 6.298609 4.909635 6.567619 0.000000 3.297861 3.822791 3.697922 6.467295 5.102854 6.900539 0.963448 0.000000 2.506744 1.478097 3.067840 3.331648 4.458004 7.188954 4.324829 4.918602 0.000000 3.202165 2.207191 3.739584 2.391727 4.941457 7.962298 4.607725 5.066571 0.984106 0.000000 3.227864 3.812099 3.858830 7.065330 5.671486 6.883772 0.963804 1.551011 4.953383 5.289918 0.000000 3.108901 2.144420 3.705216 3.742076 5.130019 7.575694 4.981489 5.664369 0.962240 1.577557 5.491683 0.000000 2.503653 3.098701 1.472793 6.487425 0.962016 3.337379 4.288726 4.599299 4.232554 4.843385 4.962353 4.856687 0.000000 3.134216 3.795424 2.167226 7.372091 1.576101 2.396294 4.908629 5.270230 4.937015 5.639219 5.460526 5.442674 0.985032 0.000000 4.656585 3.756611 5.135012 0.963450 6.045613 9.379483 5.492853 5.720261 2.698327 1.714494 6.211614 3.148279 6.115307 6.999886 0.000000 5.231110 4.366796 5.815763 1.544664 6.869750 10.139167 5.697539 5.887387 3.365349 2.413397 6.337554 3.723638 6.884345 7.776931 0.963313 0.000000 4.542052 5.237600 3.701527 8.966276 3.126419 0.963186 6.202927 6.610020 6.352741 7.144481 6.580655 6.703386 2.690875 1.705991 8.595419 9.377302 0.000000 5.037264 5.633668 4.264449 9.323272 3.758474 1.546537 6.896850 7.380824 6.624001 7.463276 7.242216 6.852166 3.372009 2.418146 8.974645 9.777815 0.963058 0.000000 0.998070 1.696295 1.694796 5.563747 3.684186 5.619140 1.616040 2.326432 3.070517 3.579612 2.289847 3.729534 3.026359 3.681365 4.819873 5.257416 5.075028 5.673897 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:.1129,.4849,-.5297;-.727,-.096,-.6609;.8483,.0461,.0457;-4.4052,-1.8028,1.1273;1.8248,-1.1322,1.577;5.2075,-.4076,.1347;-.4265,2.9671,.083;-.5144,3.3604,.9581;-1.8842,-.9862,-.892;-2.7164,-1.0059,-.3671;-.2838,3.6883,-.5402;-2.0653,-1.3613,-1.7594;1.9483,-.5223,.8434;2.8496,-.6674,.4734;-4.1389,-1.0495,.5889;-4.9257,-.5074,.4664;4.4237,-.893,-.1443;4.7153,-1.5459,-.7894;-.0901,1.424,-.2594; 1.8231996 0.5804250 0.4772148 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= 6.48D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367377366 -459.209367377 1 4.577449826834e+02 -1.609319374663e+03 4.261787174572e+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. PT21.900S Tue Jul 18 19:14:10 2023 -19.31344 -19.29327 -19.27537 -19.27182 -19.27175 -19.27120 -1.21872 -1.18069 -1.16862 -1.16558 -1.15537 -1.15201 -0.73267 -0.73046 -0.70296 -0.68942 -0.68834 -0.68457 -0.68173 -0.59276 -0.56295 -0.56049 -0.53564 -0.52196 -0.51487 -0.48520 -0.47014 -0.46968 -0.46666 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03172 -0.02400 -0.01934 -0.01704 -0.01622 -0.00496 -0.00172 0.02067 0.02356 0.03027 0.03831 0.04622 0.05413 0.06237 0.07005 0.07997 0.08756 0.09198 0.09957 0.10600 0.10966 0.12519 0.13252 0.15264 0.15533 0.15970 0.17641 0.18579 0.19229 0.19874 0.20576 0.23692 0.35146 0.35877 0.36230 0.36699 0.37670 0.37906 0.38129 0.38198 0.43096 0.45938 0.46545 0.49103 0.50280 0.74284 0.77493 0.78472 0.79028 0.80136 0.82150 0.83322 0.83967 0.85008 0.86638 0.86912 0.87138 0.88622 0.89303 0.91568 0.92471 0.93220 0.96014 1.10036 1.10228 1.10576 1.11762 1.12074 1.14659 1.15244 1.15480 1.19403 1.19655 1.22638 1.24090 1.26341 1.26382 1.30110 1.32790 1.33187 1.36133 1.39081 1.39858 1.40082 1.46498 1.48011 1.49235 1.52941 1.55950 1.58083 1.59048 1.60449 1.80729 1.82541 1.83248 1.83927 1.84476 1.86637 1.89861 1.91258 1.93744 1.95246 1.96163 2.13793 2.14797 2.20625 2.21940 2.23037 2.23527 2.24811 2.26319 2.32308 2.33681 2.41785 2.42449 2.42620 2.54823 2.56891 2.58802 2.62134 2.63421 2.93249 2.93655 2.94893 2.97650 2.98296 2.99196 3.00046 3.00133 3.01241 3.02111 3.11883 3.13255 3.15295 3.17051 3.17171 3.18443 3.19456 3.53085 3.54463 3.55236 3.57769 3.57907 3.59494 3.70012 3.71488 3.71969 3.72954 3.73633 3.74380 3.75434 4.77962 4.79504 4.79906 4.80626 4.82302 4.86518 5.16220 5.17607 5.21317 5.22166 5.26820 5.46451 5.47592 5.48250 5.53707 5.54248 5.67137 5.74717 49.68605 49.70945 49.71659 49.74398 49.76840 49.78276 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 -0.717752 0.544497 0.539813 0.308133 0.309101 0.309694 -0.623420 0.317822 -0.744039 0.484292 0.317604 0.311238 -0.739010 0.487183 -0.617711 0.309924 -0.623395 0.312232 0.513793 1.00000 -0.5857 0.6635 0.6143 1.0773 30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734 33.5674 -7.0346 -26.5328 -0.4966 -3.3773 0.9734 25.6981 72.5226 -0.5575 -11.3254 -76.6792 9.8733 -7.4961 -7.9243 4.2495 9.5965 145.3097 -173.0698 -101.0895 10.8931 -194.6254 -12.3369 1.5908 14.5758 8.6407 -270.0232 -262.2795 -55.2899 -0.9330 -38.6395 7.3179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF79 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=1.285e-09 Dipole=0.3447734,-0.2425738,0.0439832 Quadrupole=-2.9287615,-9.359949,12.2887105,-2.8741205,7.7816536,-18.2813893 PG=C01 [X(H13O6)] 0 0.3682587679 0.6498145169 0.0808866854 0 0.0127534958 0.2631707167 0.9665164191 0 -0.1563176679 0.3500725914 -0.755477452 0 -0.3951430294 -3.2777935609 3.5998832508 0 -1.3075299599 -0.865193868 -2.1282376832 0 -1.7088742313 2.0035738382 -4.5067146526 0 2.9677401679 0.5096948415 -0.1442358584 0 3.495604311 -0.1909852824 -0.5425316926 0 -0.5702177696 -0.2481830411 2.2248611912 0 -0.2949993652 -1.0623135385 2.704351933 0 3.5264797752 1.2934002256 -0.0938876211 0 -1.0095746726 0.3365488939 2.8501288659 0 -0.8662831997 -0.0213899878 -1.9912302589 0 -1.2938466269 0.6458114637 -2.576310989 0 0.1746978087 -2.507636124 3.4980241005 0 0.8783457695 -2.5981389684 4.1496846633 0 -2.0096366598 1.793296938 -3.6161795105 0 -2.8040198525 2.3148889623 -3.4600463996 0 1.3571403331 0.5637556417 -0.0232765069 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:.3683,.6498,.0809;.0128,.2632,.9665;-.1563,.3501,-.7555;-.3951,-3.2778,3.5999;-1.3075,-.8652,-2.1282;-1.7089,2.0036,-4.5067;2.9677,.5097,-.1442;3.4956,-.191,-.5425;-.5702,-.2482,2.2249;-.295,-1.0623,2.7044;3.5265,1.2934,-.0939;-1.0096,.3365,2.8501;-.8663,-.0214,-1.9912;-1.2938,.6458,-2.5763;.1747,-2.5076,3.498;.8783,-2.5981,4.1497;-2.0096,1.7933,-3.6162;-2.804,2.3149,-3.46;1.3571,.5638,-.0233; 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/ CONF79 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 30 266.1971807551 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) -0.0108736100 0.000000 1.029669 0.000000 1.031761 1.732455 0.000000 5.328435 4.431639 5.673413 0.000000 3.159707 3.548783 2.164863 6.282074 0.000000 5.214713 5.995770 4.383638 9.763998 3.748074 0.000000 2.612971 3.166463 3.187292 6.298609 4.909635 6.567619 0.000000 3.297861 3.822791 3.697922 6.467295 5.102854 6.900539 0.963448 0.000000 2.506744 1.478097 3.067840 3.331648 4.458004 7.188954 4.324829 4.918602 0.000000 3.202165 2.207191 3.739584 2.391727 4.941457 7.962298 4.607725 5.066571 0.984106 0.000000 3.227864 3.812099 3.858830 7.065330 5.671486 6.883772 0.963804 1.551011 4.953383 5.289918 0.000000 3.108901 2.144420 3.705216 3.742076 5.130019 7.575694 4.981489 5.664369 0.962240 1.577557 5.491683 0.000000 2.503653 3.098701 1.472793 6.487425 0.962016 3.337379 4.288726 4.599299 4.232554 4.843385 4.962353 4.856687 0.000000 3.134216 3.795424 2.167226 7.372091 1.576101 2.396294 4.908629 5.270230 4.937015 5.639219 5.460526 5.442674 0.985032 0.000000 4.656585 3.756611 5.135012 0.963450 6.045613 9.379483 5.492853 5.720261 2.698327 1.714494 6.211614 3.148279 6.115307 6.999886 0.000000 5.231110 4.366796 5.815763 1.544664 6.869750 10.139167 5.697539 5.887387 3.365349 2.413397 6.337554 3.723638 6.884345 7.776931 0.963313 0.000000 4.542052 5.237600 3.701527 8.966276 3.126419 0.963186 6.202927 6.610020 6.352741 7.144481 6.580655 6.703386 2.690875 1.705991 8.595419 9.377302 0.000000 5.037264 5.633668 4.264449 9.323272 3.758474 1.546537 6.896850 7.380824 6.624001 7.463276 7.242216 6.852166 3.372009 2.418146 8.974645 9.777815 0.963058 0.000000 0.998070 1.696295 1.694796 5.563747 3.684186 5.619140 1.616040 2.326432 3.070517 3.579612 2.289847 3.729534 3.026359 3.681365 4.819873 5.257416 5.075028 5.673897 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:.1129,.4849,-.5297;-.727,-.096,-.6609;.8483,.0461,.0457;-4.4052,-1.8028,1.1273;1.8248,-1.1322,1.577;5.2075,-.4076,.1347;-.4265,2.9671,.083;-.5144,3.3604,.9581;-1.8842,-.9862,-.892;-2.7164,-1.0059,-.3671;-.2838,3.6883,-.5402;-2.0653,-1.3613,-1.7594;1.9483,-.5223,.8434;2.8496,-.6674,.4734;-4.1389,-1.0495,.5889;-4.9257,-.5074,.4664;4.4237,-.893,-.1443;4.7153,-1.5459,-.7894;-.0901,1.424,-.2594; 1.8231996 0.5804250 0.4772148 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= 6.48D-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= 214 214 214 214 214 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.209367377366 -459.209367377 1 4.577449826834e+02 -1.609319374663e+03 4.261787174572e+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. PT155.700S Tue Jul 18 19:14:32 2023 -19.31344 -19.29327 -19.27537 -19.27182 -19.27175 -19.27120 -1.21872 -1.18069 -1.16862 -1.16558 -1.15537 -1.15201 -0.73267 -0.73046 -0.70296 -0.68942 -0.68834 -0.68457 -0.68173 -0.59276 -0.56295 -0.56049 -0.53564 -0.52196 -0.51487 -0.48520 -0.47014 -0.46968 -0.46666 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03172 -0.02400 -0.01934 -0.01704 -0.01622 -0.00496 -0.00172 0.02067 0.02356 0.03027 0.03831 0.04622 0.05413 0.06237 0.07005 0.07997 0.08756 0.09198 0.09957 0.10600 0.10966 0.12519 0.13252 0.15264 0.15533 0.15970 0.17641 0.18579 0.19229 0.19874 0.20576 0.23692 0.35146 0.35877 0.36230 0.36699 0.37670 0.37906 0.38129 0.38198 0.43096 0.45938 0.46545 0.49103 0.50280 0.74284 0.77493 0.78472 0.79028 0.80136 0.82150 0.83322 0.83967 0.85008 0.86638 0.86912 0.87138 0.88622 0.89303 0.91568 0.92471 0.93220 0.96014 1.10036 1.10228 1.10576 1.11762 1.12074 1.14659 1.15244 1.15480 1.19403 1.19655 1.22638 1.24090 1.26341 1.26382 1.30110 1.32790 1.33187 1.36133 1.39081 1.39858 1.40082 1.46498 1.48011 1.49235 1.52941 1.55950 1.58083 1.59048 1.60449 1.80729 1.82541 1.83248 1.83927 1.84476 1.86637 1.89861 1.91258 1.93744 1.95246 1.96163 2.13793 2.14797 2.20625 2.21940 2.23037 2.23527 2.24811 2.26319 2.32308 2.33681 2.41785 2.42449 2.42620 2.54823 2.56891 2.58802 2.62134 2.63421 2.93249 2.93655 2.94893 2.97650 2.98296 2.99196 3.00046 3.00133 3.01241 3.02111 3.11883 3.13255 3.15295 3.17051 3.17171 3.18443 3.19456 3.53085 3.54463 3.55236 3.57769 3.57907 3.59494 3.70012 3.71488 3.71969 3.72954 3.73633 3.74380 3.75434 4.77962 4.79504 4.79906 4.80626 4.82302 4.86518 5.16220 5.17607 5.21317 5.22166 5.26820 5.46451 5.47592 5.48250 5.53707 5.54248 5.67137 5.74717 49.68605 49.70945 49.71659 49.74398 49.76840 49.78276 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 -0.717752 0.544497 0.539813 0.308133 0.309101 0.309694 -0.623420 0.317822 -0.744039 0.484292 0.317604 0.311238 -0.739010 0.487183 -0.617711 0.309924 -0.623395 0.312232 0.513793 1.00000 -0.5857 0.6635 0.6143 1.0773 30.3307 -10.2712 -29.7695 -0.4966 -3.3773 0.9734 33.5674 -7.0346 -26.5328 -0.4966 -3.3773 0.9734 25.6981 72.5226 -0.5575 -11.3254 -76.6792 9.8733 -7.4961 -7.9243 4.2495 9.5965 145.3097 -173.0698 -101.0895 10.8931 -194.6254 -12.3369 1.5908 14.5758 8.6407 -270.0232 -262.2795 -55.2899 -0.9330 -38.6395 7.3179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF79 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=1.285e-09 Dipole=0.3447734,-0.2425738,0.0439832 Quadrupole=-2.9287615,-9.359949,12.2887105,-2.8741205,7.7816536,-18.2813893 PG=C01 [X(H13O6)] 0 0.3682587679 0.6498145169 0.0808866854 0 0.0127534958 0.2631707167 0.9665164191 0 -0.1563176679 0.3500725914 -0.755477452 0 -0.3951430294 -3.2777935609 3.5998832508 0 -1.3075299599 -0.865193868 -2.1282376832 0 -1.7088742313 2.0035738382 -4.5067146526 0 2.9677401679 0.5096948415 -0.1442358584 0 3.495604311 -0.1909852824 -0.5425316926 0 -0.5702177696 -0.2481830411 2.2248611912 0 -0.2949993652 -1.0623135385 2.704351933 0 3.5264797752 1.2934002256 -0.0938876211 0 -1.0095746726 0.3365488939 2.8501288659 0 -0.8662831997 -0.0213899878 -1.9912302589 0 -1.2938466269 0.6458114637 -2.576310989 0 0.1746978087 -2.507636124 3.4980241005 0 0.8783457695 -2.5981389684 4.1496846633 0 -2.0096366598 1.793296938 -3.6161795105 0 -2.8040198525 2.3148889623 -3.4600463996 0 1.3571403331 0.5637556417 -0.0232765069 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:.3683,.6498,.0809;.0128,.2632,.9665;-.1563,.3501,-.7555;-.3951,-3.2778,3.5999;-1.3075,-.8652,-2.1282;-1.7089,2.0036,-4.5067;2.9677,.5097,-.1442;3.4956,-.191,-.5425;-.5702,-.2482,2.2249;-.295,-1.0623,2.7044;3.5265,1.2934,-.0939;-1.0096,.3365,2.8501;-.8663,-.0214,-1.9912;-1.2938,.6458,-2.5763;.1747,-2.5076,3.498;.8783,-2.5981,4.1497;-2.0096,1.7933,-3.6162;-2.804,2.3149,-3.46;1.3571,.5638,-.0233; 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/ CONF79 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 30 266.1971807551 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) -0.0108736100 0.000000 1.029669 0.000000 1.031761 1.732455 0.000000 5.328435 4.431639 5.673413 0.000000 3.159707 3.548783 2.164863 6.282074 0.000000 5.214713 5.995770 4.383638 9.763998 3.748074 0.000000 2.612971 3.166463 3.187292 6.298609 4.909635 6.567619 0.000000 3.297861 3.822791 3.697922 6.467295 5.102854 6.900539 0.963448 0.000000 2.506744 1.478097 3.067840 3.331648 4.458004 7.188954 4.324829 4.918602 0.000000 3.202165 2.207191 3.739584 2.391727 4.941457 7.962298 4.607725 5.066571 0.984106 0.000000 3.227864 3.812099 3.858830 7.065330 5.671486 6.883772 0.963804 1.551011 4.953383 5.289918 0.000000 3.108901 2.144420 3.705216 3.742076 5.130019 7.575694 4.981489 5.664369 0.962240 1.577557 5.491683 0.000000 2.503653 3.098701 1.472793 6.487425 0.962016 3.337379 4.288726 4.599299 4.232554 4.843385 4.962353 4.856687 0.000000 3.134216 3.795424 2.167226 7.372091 1.576101 2.396294 4.908629 5.270230 4.937015 5.639219 5.460526 5.442674 0.985032 0.000000 4.656585 3.756611 5.135012 0.963450 6.045613 9.379483 5.492853 5.720261 2.698327 1.714494 6.211614 3.148279 6.115307 6.999886 0.000000 5.231110 4.366796 5.815763 1.544664 6.869750 10.139167 5.697539 5.887387 3.365349 2.413397 6.337554 3.723638 6.884345 7.776931 0.963313 0.000000 4.542052 5.237600 3.701527 8.966276 3.126419 0.963186 6.202927 6.610020 6.352741 7.144481 6.580655 6.703386 2.690875 1.705991 8.595419 9.377302 0.000000 5.037264 5.633668 4.264449 9.323272 3.758474 1.546537 6.896850 7.380824 6.624001 7.463276 7.242216 6.852166 3.372009 2.418146 8.974645 9.777815 0.963058 0.000000 0.998070 1.696295 1.694796 5.563747 3.684186 5.619140 1.616040 2.326432 3.070517 3.579612 2.289847 3.729534 3.026359 3.681365 4.819873 5.257416 5.075028 5.673897 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:.1129,.4849,-.5297;-.727,-.096,-.6609;.8483,.0461,.0457;-4.4052,-1.8028,1.1273;1.8248,-1.1322,1.577;5.2075,-.4076,.1347;-.4265,2.9671,.083;-.5144,3.3604,.9581;-1.8842,-.9862,-.892;-2.7164,-1.0059,-.3671;-.2838,3.6883,-.5402;-2.0653,-1.3613,-1.7594;1.9483,-.5223,.8434;2.8496,-.6674,.4734;-4.1389,-1.0495,.5889;-4.9257,-.5074,.4664;4.4237,-.893,-.1443;4.7153,-1.5459,-.7894;-.0901,1.424,-.2594; 1.8231996 0.5804250 0.4772148 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= 4.91D-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= 376 376 376 376 376 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.215016790364 -459.227486019231 -0.012469228867 -459.227532092360 -0.000046073129 -459.227562430810 -0.000030338451 -459.227570804589 -0.000008373779 -459.227570884431 -0.000000079842 -459.227570916309 -0.000000031877 -459.227570916579 -0.000000000270 -459.227570916582 -0.000000000003 -459.227570917 9 4.577004710925e+02 -1.609293153357e+03 4.261788042027e+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. PT341.700S Tue Jul 18 19:15:15 2023 -19.31453 -19.29350 -19.27499 -19.27257 -19.27219 -19.27165 -1.21925 -1.18009 -1.16798 -1.16498 -1.15472 -1.15158 -0.73293 -0.73077 -0.70217 -0.68923 -0.68833 -0.68314 -0.68050 -0.59337 -0.56330 -0.56089 -0.53646 -0.52266 -0.51654 -0.48659 -0.47193 -0.47149 -0.46739 -0.46428 -0.12636 -0.10695 -0.10524 -0.07723 -0.06651 -0.03363 -0.02524 -0.02085 -0.01861 -0.01791 -0.00578 -0.00250 0.01992 0.02220 0.02932 0.03675 0.04452 0.05258 0.06088 0.06770 0.07656 0.08393 0.08941 0.09579 0.10276 0.10732 0.12093 0.12831 0.14827 0.15086 0.15436 0.16897 0.17771 0.18695 0.19285 0.20031 0.23010 0.33659 0.34256 0.34783 0.35026 0.35942 0.36098 0.36437 0.36806 0.40910 0.42094 0.43747 0.45515 0.46783 0.47465 0.48676 0.48869 0.49736 0.50090 0.51010 0.53111 0.54136 0.57052 0.58324 0.60014 0.60546 0.61704 0.62229 0.63303 0.64324 0.65859 0.65993 0.66597 0.68836 0.72775 0.73296 0.73747 0.76992 0.77687 0.80066 0.80594 0.81557 0.82401 0.83796 0.85389 0.85644 0.87315 0.87842 0.88265 0.88901 0.89654 0.89934 0.91261 0.95585 0.96979 0.97151 0.98322 0.99178 1.00355 1.00581 1.01256 1.02737 1.02961 1.03718 1.04081 1.05323 1.06119 1.06836 1.08549 1.10275 1.10852 1.13425 1.15614 1.17784 1.21163 1.21685 1.22648 1.25297 1.25760 1.27456 1.29586 1.32105 1.34548 1.35354 1.35938 1.38627 1.40512 1.41153 1.41383 1.46701 1.46961 1.49013 1.49413 1.52014 1.52625 1.56651 1.59946 1.61470 1.65200 1.76138 1.78135 1.80886 2.05116 2.07067 2.08791 2.13304 2.15625 2.55112 2.55171 2.55420 2.58716 2.59845 2.60437 2.63126 2.63972 2.69301 2.69808 2.76543 2.78021 2.85769 2.90445 2.91128 2.91265 2.96546 2.99139 3.01941 3.03973 3.07826 3.08177 3.09765 3.11070 3.11420 3.12893 3.14443 3.16285 3.16525 3.17951 3.19119 3.20023 3.20792 3.21729 3.23063 3.24766 3.26984 3.27514 3.34489 3.36358 3.37573 3.43740 3.44897 3.53619 3.54610 3.55561 3.64965 3.65547 3.71150 3.78964 3.80996 3.81316 3.82571 3.83526 3.85670 3.87209 3.87509 3.87980 3.90082 3.95627 4.02611 4.03258 4.07541 4.09042 4.09227 4.15030 4.16186 4.23988 4.24675 4.42620 4.43614 4.44422 4.49135 4.52285 4.56102 4.62638 4.64090 4.65046 4.73761 4.76881 4.78000 4.78711 4.84594 4.86536 4.88434 4.90315 4.91319 4.96869 4.97895 5.01221 5.01783 5.05742 5.06054 5.07347 5.08590 5.09173 5.09265 5.09689 5.11866 5.15586 5.17261 5.19727 5.22176 5.26619 5.30120 5.30987 5.31468 5.32049 5.32953 5.33392 5.36568 5.37317 5.39616 5.42639 5.43603 5.44311 5.44557 5.44572 5.46470 5.52589 5.55486 5.61920 5.62917 5.63044 5.64245 5.66359 5.68593 5.72311 5.74198 6.54583 6.60386 6.77073 6.79981 6.83198 6.85600 6.86400 6.87329 6.87934 6.88116 6.90357 6.94496 6.96543 14.17866 14.18774 14.19252 14.19412 14.20263 14.20975 14.21334 14.21491 14.22022 14.22751 14.25206 14.25793 14.30604 14.33231 14.33961 14.35735 14.37059 14.42106 14.51403 14.52158 14.53510 14.54866 14.55289 14.68692 14.74338 14.92429 14.92842 14.93049 14.94840 14.95594 49.78877 49.82877 49.83733 49.84830 49.89577 49.93069 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 -0.744056 0.566579 0.567882 0.253946 0.240127 0.251872 -0.496906 0.254886 -0.659444 0.456849 0.255134 0.240780 -0.655261 0.454109 -0.502017 0.255017 -0.497592 0.253643 0.504451 1.00000 -0.5512 0.6904 0.5837 1.0589 28.8717 -10.6846 -29.6761 -0.5225 -3.2819 0.9120 32.7013 -6.8549 -25.8464 -0.5225 -3.2819 0.9120 25.5609 70.5610 -0.6146 -11.2399 -73.9789 9.9208 -7.2415 -7.7310 3.9657 9.4799 89.2883 -181.8365 -100.9337 9.7768 -187.3209 -12.2443 0.6293 14.6622 8.6040 -272.5647 -263.4043 -55.3503 -0.6284 -38.1877 7.1813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-166 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF79 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2275709 RMSD=3.268e-09 Dipole=0.3495777,-0.2237235,0.0361338 Quadrupole=-2.8482059,-9.1164198,11.9646257,-2.78703,7.6163549,-17.7980602 PG=C01 [X(H13O6)] 0 0.3682587679 0.6498145169 0.0808866854 0 0.0127534958 0.2631707167 0.9665164191 0 -0.1563176679 0.3500725914 -0.755477452 0 -0.3951430294 -3.2777935609 3.5998832508 0 -1.3075299599 -0.865193868 -2.1282376832 0 -1.7088742313 2.0035738382 -4.5067146526 0 2.9677401679 0.5096948415 -0.1442358584 0 3.495604311 -0.1909852824 -0.5425316926 0 -0.5702177696 -0.2481830411 2.2248611912 0 -0.2949993652 -1.0623135385 2.704351933 0 3.5264797752 1.2934002256 -0.0938876211 0 -1.0095746726 0.3365488939 2.8501288659 0 -0.8662831997 -0.0213899878 -1.9912302589 0 -1.2938466269 0.6458114637 -2.576310989 0 0.1746978087 -2.507636124 3.4980241005 0 0.8783457695 -2.5981389684 4.1496846633 0 -2.0096366598 1.793296938 -3.6161795105 0 -2.8040198525 2.3148889623 -3.4600463996 0 1.3571403331 0.5637556417 -0.0232765069