Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF76 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:-.1422,.2067,-.6457;-.8456,-.3591,-.1237;.8313,-.0115,-.3538;4.3553,2.0024,.6794;-3.2027,-3.307,-1.4696;-.8415,3.2186,-1.3313;2.1554,-.3958,.0749;2.6732,-.9169,-.5435;-1.8409,-1.1013,.5944;-1.562,-1.5499,1.3965;2.7559,.2806,.4679;-2.414,-1.7327,.0977;-3.3873,-2.877,-.6319;-4.3424,-2.856,-.539;3.7584,1.4299,1.1666;4.1811,1.2505,2.0096;-.605,2.755,-.5235;-1.1293,3.1442,.1813;-.3394,1.1869,-.5852; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187983/Gau-19237.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187983/" 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/ CONF76 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 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0428 1.0395 1.0016 1.4343 1.4439 0.9599 0.9596 0.9609 0.9602 0.9862 0.9604 0.9868 1.6775 1.67 0.9598 0.9599 0.9608 1.5916 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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 112.158 111.5906 111.8921 116.6002 119.6148 107.4906 117.2739 118.8274 106.8665 125.1913 106.6013 121.5114 124.664 106.4659 120.0578 106.675 118.9358 121.242 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 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 18 10 6 8 4 18 10 6 8 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.3149 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 176.9781 179.9315 181.2608 178.6211 179.2245 178.0047 178.7683 174.3678 178.3453 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 106.4124 -120.2236 -127.3394 6.0246 15.0733 -116.6807 -111.2353 117.0108 -114.1112 22.4497 118.8614 -104.5778 -88.2621 128.4685 48.267 -95.0023 20.6009 -128.8209 -114.1853 96.3929 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 320 216 270.9890734732 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= 5.28D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 26 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00068 0.00138 0.00183 0.00229 0.00231 0.00316 0.00524 0.00552 0.00610 0.00933 0.01193 0.01480 0.01530 0.01907 0.02114 0.02284 0.02776 0.02902 0.03339 0.03562 0.04061 0.05719 0.07312 0.07842 0.08879 0.11115 0.12141 0.13046 0.13797 0.14004 0.14922 0.15795 0.15833 0.16041 0.16093 0.16166 0.16584 0.39355 0.41626 0.46795 0.49807 0.50218 0.55193 0.55291 0.55380 0.55430 0.55496 0.55552 0.55972 0.56979 -6.84662865e-09 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 1.94971 1.94575 1.88609 2.78324 2.79330 1.82038 1.81990 1.82130 1.81837 1.85969 1.81794 1.86143 3.23985 3.22389 1.82015 1.82064 1.82063 3.05384 1.99612 1.97577 1.98161 2.12101 2.20276 1.88994 2.16755 2.13706 1.88641 2.22902 1.86417 2.18860 2.20521 1.86026 2.16590 1.87069 2.14926 2.21566 3.11988 3.12252 3.14048 3.16118 3.15045 3.08397 3.07843 3.10899 3.15545 3.08124 1.91778 -1.64550 -2.04350 0.67641 0.55705 -2.09811 -1.76424 1.86379 -2.04391 0.73471 1.89868 -1.60589 -1.52602 1.99180 1.23973 -1.52563 1.24905 -1.95753 -1.47328 1.60333 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 -0.00002 -0.00001 0.00007 0.00005 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00004 0.00005 0.00006 0.00009 -0.00003 0.00005 -0.00003 0.00008 -0.00001 -0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00007 0.00001 0.00002 0.00006 0.00002 0.00002 -0.00004 -0.00009 -0.00007 0.00000 0.00004 -0.00001 -0.00006 0.00010 -0.00016 0.00018 0.00001 0.00035 -0.00013 -0.00023 -0.00031 -0.00041 -0.00007 0.00027 -0.00018 0.00016 0.00001 -0.00019 0.00033 0.00012 0.00026 0.00054 0.00023 0.00051 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00008 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00002 0.00011 -0.00007 0.00000 -0.00015 0.00011 0.00000 -0.00010 0.00002 0.00008 -0.00012 0.00000 0.00009 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00005 0.00002 0.00007 0.00003 0.00003 0.00006 0.00006 -0.00007 -0.00016 -0.00001 -0.00014 0.00002 -0.00007 0.00003 -0.00010 0.00000 0.00009 0.00011 0.00000 0.00002 -0.00027 -0.00015 -0.00012 0.00000 -0.00010 -0.00010 0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00008 0.00005 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00001 0.00000 -0.00000 -0.00003 0.00004 0.00006 0.00008 0.00020 -0.00009 0.00005 -0.00018 0.00019 -0.00001 -0.00016 0.00008 0.00009 -0.00012 -0.00001 0.00016 0.00001 -0.00001 0.00010 -0.00000 0.00001 0.00001 -0.00007 -0.00000 0.00003 0.00007 0.00005 0.00001 0.00003 -0.00032 0.00017 -0.00012 0.00037 -0.00020 -0.00020 -0.00042 -0.00041 0.00002 0.00038 -0.00018 0.00019 -0.00026 -0.00034 0.00021 0.00013 0.00016 0.00044 0.00024 0.00052 1.94969 1.94572 1.88608 2.78333 2.79335 1.82038 1.81990 1.82130 1.81836 1.85968 1.81794 1.86144 3.23987 3.22381 1.82014 1.82064 1.82063 3.05381 1.99616 1.97583 1.98169 2.12122 2.20267 1.88999 2.16737 2.13725 1.88641 2.22886 1.86425 2.18869 2.20509 1.86025 2.16606 1.87069 2.14925 2.21576 3.11988 3.12253 3.14049 3.16111 3.15045 3.08400 3.07850 3.10903 3.15546 3.08127 1.91746 -1.64533 -2.04362 0.67678 0.55685 -2.09830 -1.76466 1.86338 -2.04389 0.73509 1.89850 -1.60570 -1.52628 1.99147 1.23993 -1.52550 1.24920 -1.95709 -1.47304 1.60385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000903 0.000265 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.408276e-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 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0317 1.0296 0.9981 1.4728 1.4782 0.9633 0.9631 0.9638 0.9622 0.9841 0.962 0.985 1.7145 1.706 0.9632 0.9634 0.9634 1.616 -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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.3693 113.2033 113.5379 121.5251 126.2088 108.2856 124.1912 122.4444 108.0836 127.7132 106.8092 125.3975 126.3495 106.5853 124.0968 107.1824 123.1435 126.9482 -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 9 1 1 1 7 9 2 3 11 12 19 2 3 11 12 9 7 15 13 17 9 7 15 13 18 10 6 8 4 18 10 6 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.7562 -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 = 0.0 178.9073 179.936 181.1224 180.5077 176.6985 176.3811 178.1318 180.7938 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 109.8805 -94.2802 -117.0838 38.7556 31.9165 -120.2126 -101.0838 106.7871 -117.1074 42.096 108.7861 -92.0105 -87.4348 114.122 71.0311 -87.4121 71.5651 -112.1584 -84.4128 -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) -0.0113068810 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:-.1422,.2067,-.6457;-.8456,-.3591,-.1237;.8313,-.0115,-.3538;4.3553,2.0024,.6794;-3.2027,-3.307,-1.4696;-.8415,3.2186,-1.3313;2.1554,-.3958,.0749;2.6732,-.9169,-.5435;-1.8409,-1.1013,.5944;-1.562,-1.5499,1.3965;2.7559,.2806,.4679;-2.414,-1.7327,.0977;-3.3873,-2.877,-.6319;-4.3424,-2.856,-.539;3.7584,1.4299,1.1666;4.1811,1.2505,2.0096;-.605,2.755,-.5235;-1.1293,3.1442,.1813;-.3394,1.1869,-.5852; 0.000000 1.042782 0.000000 1.039474 1.727873 0.000000 5.020751 5.768072 4.188332 0.000000 4.731997 4.007206 5.327124 9.483217 0.000000 3.167046 3.776019 3.766569 5.703396 6.941002 0.000000 2.482186 3.007723 1.443859 3.310044 6.290445 4.901253 0.000000 3.033059 3.587310 2.061144 3.584298 6.410637 5.484132 0.960217 0.000000 2.476764 1.434288 3.037654 6.930625 3.313536 4.834099 4.091220 4.658942 0.000000 3.045014 2.059648 3.340350 6.938845 3.740840 5.540623 4.110653 4.701139 0.960445 0.000000 3.105569 3.705338 2.112984 2.359535 7.220096 4.980950 0.986218 1.569673 4.801689 4.780890 0.000000 3.078201 2.096645 3.701143 7.753290 2.357287 5.387984 4.761035 5.191946 0.986823 1.564054 5.560443 0.000000 4.476652 3.613670 5.107343 9.245341 0.959575 6.642785 6.113715 6.370199 2.654829 3.034355 6.994215 1.670014 0.000000 5.199317 4.316771 5.906931 10.036825 1.538893 7.055789 6.974960 7.278580 3.258935 3.630777 7.825417 2.320686 0.959764 0.000000 4.471668 5.105122 3.599690 0.959925 8.823017 5.531590 2.663628 3.099969 6.171497 6.102377 1.677549 7.017424 8.534989 9.322074 0.000000 5.179899 5.692912 4.289514 1.537938 9.348620 6.345219 3.249165 3.672837 6.618078 6.418838 2.312731 7.486727 9.016379 9.798392 0.959915 0.000000 2.592783 3.148834 3.121715 5.159312 6.662593 0.960945 4.231461 4.922365 4.200924 4.809775 4.289644 4.878276 6.282654 6.741691 4.863373 5.620281 0.000000 3.207318 3.528003 3.753481 5.624295 6.974420 1.541522 4.830319 5.610397 4.324523 4.868135 4.834946 5.044014 6.481896 6.844347 5.272534 5.927009 0.960752 0.000000 1.001608 1.690939 1.691191 4.929956 5.401453 2.221851 3.027287 3.674678 2.980210 3.593280 3.392791 3.646161 5.080077 5.689516 4.463202 5.212681 1.591610 2.245542 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:-.108,.376,-.5704;-.9176,.1113,.0311;.6502,-.3346,-.5423;4.8147,-.5085,-.1318;-4.61,-.9952,-1.0645;.7281,3.4273,-.7129;1.6416,-1.3826,-.4837;1.7281,-1.9367,-1.2631;-2.0367,-.2088,.8692;-1.9121,-.8992,1.5251;2.5516,-1.1753,-.1649;-2.9155,-.3679,.4494;-4.428,-.7244,-.1621;-5.2153,-.2752,.1534;4.0872,-.8216,.4105;4.4764,-1.3593,1.104;.8098,2.7429,-.0434;.6634,3.1686,.8054;.2307,1.2925,-.3502; 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0.000000 1.031744 0.000000 1.029648 1.732438 0.000000 5.231937 5.816487 4.367447 0.000000 5.037248 4.264518 5.634093 9.779026 0.000000 3.227965 3.858717 3.812185 6.338760 7.241330 0.000000 2.506775 3.067862 1.478153 3.365600 6.624864 4.953588 0.000000 3.108769 3.705175 2.144350 3.723652 6.853197 5.491768 0.962238 0.000000 2.503672 1.472830 3.098733 6.884969 3.372217 4.962056 4.232618 4.856791 0.000000 3.159822 2.164980 3.548826 6.870424 3.758584 5.671480 4.457976 5.129989 0.962010 0.000000 3.202247 3.739706 2.207264 2.413520 7.464275 5.289955 0.984105 1.577522 4.843575 4.941675 0.000000 3.134000 2.167056 3.795346 7.777518 2.418263 5.459925 4.937073 5.442782 0.985026 1.576077 5.639410 0.000000 4.541654 3.701259 5.237546 9.378012 0.963052 6.579398 6.353039 6.703803 2.690883 3.126487 7.144899 1.706011 0.000000 5.214095 4.383161 5.995476 10.139572 1.546506 6.882046 7.189017 7.575921 3.337178 3.747998 7.962426 2.396210 0.963181 0.000000 4.657165 5.135558 3.757019 0.963302 8.975762 6.212451 2.698289 3.147983 6.115822 6.046208 1.714457 7.000365 8.596057 9.379840 0.000000 5.328777 5.673720 4.431779 1.544667 9.324155 7.066112 3.331289 3.741471 6.487702 6.282428 2.391553 7.372336 8.966728 9.764206 0.963440 0.000000 2.612963 3.187112 3.166347 5.698563 6.896102 0.963790 4.324770 4.981293 4.288412 4.909652 4.607553 4.908055 6.201820 6.566084 5.493554 6.299270 0.000000 3.297621 3.697417 3.822420 5.888320 7.379673 1.551035 4.918281 5.663966 4.598551 5.102485 5.066165 5.269267 6.608527 6.898569 5.720851 6.467889 0.963434 0.000000 0.998073 1.694722 1.696211 5.258383 5.673552 2.289870 3.070505 3.729343 3.026275 3.684354 3.579598 3.681012 5.074316 5.618126 4.820573 5.564297 1.616020 2.326251 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:-.1131,.4846,-.5298;-.8484,.0456,.0456;.7271,-.0959,-.6609;4.9265,-.5066,.4665;-4.7157,-1.5459,-.7894;.2821,3.6883,-.5397;1.8847,-.9857,-.8917;2.066,-1.3605,-1.7592;-1.9481,-.523,.8434;-1.8246,-1.1334,1.5767;2.717,-1.0049,-.367;-2.8493,-.6682,.4733;-4.4236,-.893,-.1444;-5.2072,-.4075,.1349;4.1397,-1.0489,.5886;4.4059,-1.8024,1.1266;.4253,2.9669,.0832;.5129,3.3599,.9585;.0895,1.4238,-.2596; 1.8236117 0.5803620 0.4771911 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 2.41809944e-01 3.41806862e-01 -2.40202393e-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 -0.000019943 0.000475911 0.000068979 0.001170280 0.001306987 -0.000986534 -0.001983457 0.000443853 -0.000578168 0.002018445 0.002762375 -0.001804290 0.000855152 -0.002328599 -0.003174129 -0.000398112 0.002291516 -0.002934615 -0.000414996 0.000333057 0.000343920 0.002010463 -0.002287487 -0.001355568 -0.000338691 0.000308728 -0.000510776 0.000247800 -0.001144119 0.003146560 0.000960512 0.000270957 0.000509197 -0.000881541 -0.000708249 -0.000013713 0.002001531 0.001774321 0.001434159 -0.004117016 -0.000281638 0.000665728 -0.002666623 -0.001486725 -0.001116942 0.001629574 -0.000366404 0.003844039 0.000962915 -0.002062465 -0.000138438 -0.001391002 0.001994458 0.002878938 0.000354707 -0.001296478 -0.000278347 0.004117016 0.001653558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209366910268 -459.209367375881 -0.000000465613 -459.209367377826 -0.000000001946 -459.209367381511 -0.000000003685 -459.209367381635 -0.000000000124 -459.209367381638 -0.000000000003 -459.209367382 6 4.577451760677e+02 -1.609319316278e+03 4.261784577726e+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) PT3759.600S Tue Jul 18 19:13:05 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 -0.716237 0.525846 0.517543 0.308229 0.308154 0.311632 -0.718817 0.306423 -0.706385 0.299098 0.479318 0.475787 -0.607639 0.307821 -0.606386 0.306155 -0.598054 0.310770 0.496742 1.00000 -19.31345 -19.29327 -19.27536 -19.27182 -19.27175 -19.27120 -1.21874 -1.18070 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70298 -0.68941 -0.68834 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53564 -0.52196 -0.51488 -0.48521 -0.47014 -0.46968 -0.46665 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00496 -0.00173 0.02069 0.02355 0.03028 0.03830 0.04622 0.05413 0.06236 0.07005 0.07996 0.08757 0.09198 0.09957 0.10601 0.10966 0.12516 0.13250 0.15264 0.15533 0.15971 0.17644 0.18582 0.19230 0.19873 0.20575 0.23692 0.35146 0.35877 0.36232 0.36700 0.37670 0.37906 0.38129 0.38199 0.43095 0.45937 0.46547 0.49106 0.50277 0.74285 0.77492 0.78473 0.79028 0.80138 0.82149 0.83323 0.83967 0.85007 0.86637 0.86909 0.87137 0.88621 0.89301 0.91569 0.92471 0.93222 0.96017 1.10034 1.10219 1.10575 1.11762 1.12074 1.14656 1.15246 1.15479 1.19405 1.19659 1.22637 1.24090 1.26338 1.26382 1.30112 1.32792 1.33175 1.36129 1.39084 1.39858 1.40076 1.46499 1.48011 1.49237 1.52939 1.55949 1.58084 1.59044 1.60448 1.80723 1.82541 1.83244 1.83930 1.84476 1.86641 1.89860 1.91258 1.93745 1.95246 1.96166 2.13795 2.14792 2.20628 2.21936 2.23036 2.23528 2.24805 2.26314 2.32307 2.33680 2.41784 2.42449 2.42619 2.54822 2.56891 2.58802 2.62132 2.63422 2.93251 2.93659 2.94891 2.97657 2.98304 2.99199 3.00045 3.00145 3.01241 3.02116 3.11882 3.13257 3.15293 3.17051 3.17172 3.18443 3.19455 3.53089 3.54465 3.55234 3.57768 3.57907 3.59481 3.70009 3.71488 3.71970 3.72954 3.73636 3.74384 3.75432 4.77963 4.79504 4.79905 4.80628 4.82302 4.86523 5.16220 5.17609 5.21317 5.22167 5.26821 5.46457 5.47597 5.48250 5.53707 5.54248 5.67131 5.74713 49.68605 49.70946 49.71659 49.74398 49.76840 49.78277 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 -0.717693 0.539767 0.544473 0.309951 0.312246 0.317623 -0.744033 0.311208 -0.738969 0.309117 0.484319 0.487141 -0.623385 0.309672 -0.617723 0.308114 -0.623404 0.317802 0.513774 1.00000 2.29782923e-01 2.61274908e-01 2.41946246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5840 0.6641 0.6150 1.0772 30.3390 -10.2744 -29.7743 0.4914 3.3749 0.9734 33.5756 -7.0379 -26.5377 0.4914 3.3749 0.9734 -25.6207 72.5031 -0.5614 11.2611 -76.6789 9.8759 7.4928 -7.9161 4.2652 -9.5913 145.5432 -173.0516 -101.0908 -10.8221 194.6364 12.1709 1.5956 -14.5881 8.6465 -270.0465 -262.3452 -55.2871 -0.9244 38.6161 -7.3060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 5.733E-9 5.28E-6 15.4373747,1.6621425,-17.0995172,13.0691026,9.3780922,1.1679102 C01 [X(H13O6)] 0.0291865 0.3798866 0.1855723 0.000002194 0.000002606 0.000005574 0.000013295 0.000007193 0.000001474 -0.000007701 0.000001345 0.000002728 -0.000000932 -0.000000096 -0.000004930 0.000007943 0.000003338 0.000003826 -0.000000336 0.000000129 0.000000461 0.000002786 -0.000005335 -0.000010936 0.000002653 0.000000377 0.000004307 -0.000016728 -0.000004784 -0.000005435 0.000011018 0.000003869 0.000000809 -0.000000818 0.000007359 0.000000940 -0.000004883 -0.000011085 -0.000003300 -0.000010011 0.000003929 0.000000595 0.000003521 -0.000000398 -0.000000488 -0.000002310 -0.000006841 0.000004794 0.000000928 0.000002641 0.000000700 -0.000000207 0.000000030 0.000003008 -0.000000571 0.000001642 -0.000001619 0.000000162 -0.000005918 -0.000002507 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:-.1552,.2719,-.6847;-.7749,-.3341,-.125;.8493,.133,-.5061;4.3771,1.9433,1.3246;-3.2801,-3.6636,-1.0333;-1.1065,3.2217,-1.5866;2.2832,-.1462,-.2807;2.8283,-.5575,-.9586;-1.7205,-1.1768,.6267;-1.5636,-1.5024,1.5182;2.8756,.3259,.3475;-2.3483,-1.7923,.1824;-3.4644,-2.8369,-.575;-4.421,-2.7245,-.5769;3.877,1.1347,1.4799;4.2694,.7128,2.2521;-.8577,2.7874,-.763;-1.1775,3.3404,-.0417;-.4323,1.2307,-.6784; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization basicity/ CONF76 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:-.1552,.2719,-.6847;-.7749,-.3341,-.125;.8493,.133,-.5061;4.3771,1.9433,1.3246;-3.2801,-3.6636,-1.0333;-1.1065,3.2217,-1.5866;2.2832,-.1462,-.2807;2.8283,-.5575,-.9586;-1.7205,-1.1768,.6267;-1.5636,-1.5024,1.5182;2.8756,.3259,.3475;-2.3483,-1.7923,.1824;-3.4644,-2.8369,-.575;-4.421,-2.7245,-.5769;3.877,1.1347,1.4799;4.2694,.7128,2.2521;-.8577,2.7874,-.763;-1.1775,3.3404,-.0417;-.4323,1.2307,-.6784; Optimization basicity/ CONF76 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/CONF76/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 9 9 11 12 13 15 17 17 2 3 19 9 7 15 13 17 8 11 10 12 15 13 14 16 18 19 1.0317 1.0296 0.9981 1.4728 1.4782 0.9633 0.9631 0.9638 0.9622 0.9841 0.962 0.985 1.7145 1.706 0.9632 0.9634 0.9634 1.616 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 3 3 8 2 2 10 5 5 12 4 4 11 6 6 18 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 12 14 14 11 16 16 18 19 19 114.3693 113.2033 113.5379 121.5251 126.2088 108.2856 124.1912 122.4444 108.0836 127.7132 106.8092 125.3975 126.3495 106.5853 124.0968 107.1824 123.1435 126.9482 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 9 1 1 1 7 9 1 2 3 11 12 19 2 3 11 12 19 9 7 15 13 17 9 7 15 13 17 18 10 6 8 4 18 10 6 8 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.7562 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 178.9073 179.936 181.1224 180.5077 176.6985 176.3811 178.1318 180.7938 176.5419 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 17 17 17 17 15 15 15 15 13 13 13 13 8 11 8 11 10 12 10 12 6 18 6 18 4 16 4 16 5 14 5 14 109.8805 -94.2802 -117.0838 38.7556 31.9165 -120.2126 -101.0838 106.7871 -117.1074 42.096 108.7861 -92.0105 -87.4348 114.122 71.0311 -87.4121 71.5651 -112.1584 -84.4128 91.8638 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 0.00169 0.00191 0.00198 0.00517 0.00891 0.01159 0.01361 0.01473 0.01635 0.01696 0.01900 0.02056 0.02076 0.02106 0.02159 0.02375 0.02447 0.02619 0.02746 0.02952 0.03077 0.03177 0.03721 0.04444 0.07408 0.07897 0.09272 0.09332 0.10260 0.10301 0.10365 0.35335 0.36252 0.42744 0.46334 0.46614 0.53377 0.53416 0.53516 0.53835 0.53916 0.54020 0.54043 0.54130 Angle between quadratic step and forces= 64.64 degrees. 1 2 0.00088436 0.00000050 0.00000046 0.00000005 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 1.94971 1.94575 1.88609 2.78324 2.79330 1.82038 1.81990 1.82130 1.81837 1.85969 1.81794 1.86143 3.23985 3.22389 1.82015 1.82064 1.82063 3.05384 1.99612 1.97577 1.98161 2.12101 2.20276 1.88994 2.16755 2.13706 1.88641 2.22902 1.86417 2.18860 2.20521 1.86026 2.16590 1.87069 2.14926 2.21566 3.11988 3.12252 3.14048 3.16118 3.15045 3.08397 3.07843 3.10899 3.15545 3.08124 1.91778 -1.64550 -2.04350 0.67641 0.55705 -2.09811 -1.76424 1.86379 -2.04391 0.73471 1.89868 -1.60589 -1.52602 1.99180 1.23973 -1.52563 1.24905 -1.95753 -1.47328 1.60333 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 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 -0.00002 -0.00004 -0.00001 0.00012 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00011 -0.00037 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00044 -0.00031 0.00003 -0.00067 0.00028 0.00003 -0.00052 0.00006 0.00044 -0.00062 -0.00000 0.00039 -0.00002 -0.00008 0.00007 -0.00011 -0.00006 -0.00027 -0.00018 -0.00002 0.00009 0.00019 0.00003 0.00008 0.00005 -0.00093 -0.00043 -0.00098 -0.00048 -0.00114 -0.00026 -0.00114 -0.00026 -0.00010 -0.00021 -0.00012 -0.00024 -0.00133 -0.00057 -0.00090 -0.00014 0.00019 -0.00018 0.00122 0.00084 -0.00002 -0.00004 -0.00001 0.00012 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00011 -0.00037 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00044 -0.00031 0.00003 -0.00067 0.00028 0.00003 -0.00052 0.00006 0.00044 -0.00062 -0.00000 0.00039 -0.00002 -0.00008 0.00007 -0.00011 -0.00006 -0.00027 -0.00018 -0.00002 0.00009 0.00019 0.00003 0.00008 0.00005 -0.00093 -0.00043 -0.00098 -0.00048 -0.00114 -0.00026 -0.00114 -0.00026 -0.00010 -0.00021 -0.00012 -0.00024 -0.00133 -0.00057 -0.00090 -0.00014 0.00019 -0.00018 0.00122 0.00084 1.94970 1.94571 1.88607 2.78337 2.79340 1.82038 1.81990 1.82130 1.81836 1.85970 1.81794 1.86146 3.23975 3.22352 1.82014 1.82064 1.82063 3.05387 1.99614 1.97576 1.98164 2.12145 2.20244 1.88997 2.16688 2.13734 1.88644 2.22849 1.86423 2.18904 2.20459 1.86026 2.16629 1.87067 2.14918 2.21573 3.11978 3.12246 3.14021 3.16101 3.15043 3.08406 3.07862 3.10902 3.15553 3.08128 1.91684 -1.64593 -2.04448 0.67593 0.55591 -2.09837 -1.76538 1.86353 -2.04401 0.73450 1.89855 -1.60612 -1.52736 1.99124 1.23882 -1.52577 1.24924 -1.95772 -1.47206 1.60417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.003200 0.000884 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.377884e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 266.1971888697 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) -0.0108738136 0.000000 1.031744 0.000000 1.029648 1.732438 0.000000 5.231937 5.816487 4.367447 0.000000 5.037248 4.264518 5.634093 9.779026 0.000000 3.227965 3.858717 3.812185 6.338760 7.241330 0.000000 2.506775 3.067862 1.478153 3.365600 6.624864 4.953588 0.000000 3.108769 3.705175 2.144350 3.723652 6.853197 5.491768 0.962238 0.000000 2.503672 1.472830 3.098733 6.884969 3.372217 4.962056 4.232618 4.856791 0.000000 3.159822 2.164980 3.548826 6.870424 3.758584 5.671480 4.457976 5.129989 0.962010 0.000000 3.202247 3.739706 2.207264 2.413520 7.464275 5.289955 0.984105 1.577522 4.843575 4.941675 0.000000 3.134000 2.167056 3.795346 7.777518 2.418263 5.459925 4.937073 5.442782 0.985026 1.576077 5.639410 0.000000 4.541654 3.701259 5.237546 9.378012 0.963052 6.579398 6.353039 6.703803 2.690883 3.126487 7.144899 1.706011 0.000000 5.214095 4.383161 5.995476 10.139572 1.546506 6.882046 7.189017 7.575921 3.337178 3.747998 7.962426 2.396210 0.963181 0.000000 4.657165 5.135558 3.757019 0.963302 8.975762 6.212451 2.698289 3.147983 6.115822 6.046208 1.714457 7.000365 8.596057 9.379840 0.000000 5.328777 5.673720 4.431779 1.544667 9.324155 7.066112 3.331289 3.741471 6.487702 6.282428 2.391553 7.372336 8.966728 9.764206 0.963440 0.000000 2.612963 3.187112 3.166347 5.698563 6.896102 0.963790 4.324770 4.981293 4.288412 4.909652 4.607553 4.908055 6.201820 6.566084 5.493554 6.299270 0.000000 3.297621 3.697417 3.822420 5.888320 7.379673 1.551035 4.918281 5.663966 4.598551 5.102485 5.066165 5.269267 6.608527 6.898569 5.720851 6.467889 0.963434 0.000000 0.998073 1.694722 1.696211 5.258383 5.673552 2.289870 3.070505 3.729343 3.026275 3.684354 3.579598 3.681012 5.074316 5.618126 4.820573 5.564297 1.616020 2.326251 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:-.1131,.4846,-.5298;-.8484,.0456,.0456;.7271,-.0959,-.6609;4.9265,-.5066,.4665;-4.7157,-1.5459,-.7894;.2821,3.6883,-.5397;1.8847,-.9857,-.8917;2.066,-1.3605,-1.7592;-1.9481,-.523,.8434;-1.8246,-1.1334,1.5767;2.717,-1.0049,-.367;-2.8493,-.6682,.4733;-4.4236,-.893,-.1444;-5.2072,-.4075,.1349;4.1397,-1.0489,.5886;4.4059,-1.8024,1.1266;.4253,2.9669,.0832;.5129,3.3599,.9585;.0895,1.4238,-.2596; 1.8236117 0.5803620 0.4771911 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 -459.209367381635 -459.209367382 1 4.577451753057e+02 -1.609319323056e+03 4.261784653129e+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 6.39D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.00D-08 2.60D-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 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 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. 54.898 0.321 47.719 1.017 0.419 43.395 57.267 0.092 54.260 1.386 0.221 52.524 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1005.900S Tue Jul 18 19:15:11 2023 -19.31345 -19.29327 -19.27536 -19.27182 -19.27175 -19.27120 -1.21874 -1.18070 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70298 -0.68941 -0.68834 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53564 -0.52196 -0.51488 -0.48521 -0.47014 -0.46968 -0.46665 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00496 -0.00173 0.02069 0.02355 0.03028 0.03830 0.04622 0.05413 0.06236 0.07005 0.07996 0.08757 0.09198 0.09957 0.10601 0.10966 0.12516 0.13250 0.15264 0.15533 0.15971 0.17644 0.18582 0.19230 0.19873 0.20575 0.23692 0.35146 0.35877 0.36232 0.36700 0.37670 0.37906 0.38129 0.38199 0.43095 0.45937 0.46547 0.49106 0.50277 0.74285 0.77492 0.78473 0.79028 0.80138 0.82149 0.83323 0.83967 0.85007 0.86637 0.86909 0.87137 0.88621 0.89301 0.91569 0.92471 0.93222 0.96017 1.10034 1.10219 1.10575 1.11762 1.12074 1.14656 1.15246 1.15479 1.19405 1.19659 1.22637 1.24090 1.26338 1.26382 1.30112 1.32792 1.33175 1.36129 1.39084 1.39858 1.40076 1.46499 1.48011 1.49237 1.52939 1.55949 1.58084 1.59044 1.60448 1.80723 1.82541 1.83244 1.83930 1.84476 1.86641 1.89860 1.91258 1.93745 1.95246 1.96166 2.13795 2.14792 2.20628 2.21936 2.23036 2.23528 2.24805 2.26314 2.32307 2.33680 2.41784 2.42449 2.42619 2.54822 2.56891 2.58802 2.62132 2.63422 2.93251 2.93659 2.94891 2.97657 2.98304 2.99199 3.00045 3.00145 3.01241 3.02116 3.11882 3.13257 3.15293 3.17051 3.17172 3.18443 3.19455 3.53089 3.54465 3.55234 3.57768 3.57907 3.59481 3.70009 3.71488 3.71970 3.72954 3.73636 3.74384 3.75432 4.77963 4.79504 4.79905 4.80628 4.82302 4.86523 5.16220 5.17609 5.21317 5.22167 5.26821 5.46457 5.47597 5.48250 5.53707 5.54248 5.67131 5.74713 49.68605 49.70946 49.71659 49.74398 49.76840 49.78277 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 -0.717693 0.539767 0.544473 0.309951 0.312246 0.317623 -0.744033 0.311208 -0.738969 0.309117 0.484319 0.487141 -0.623385 0.309672 -0.617723 0.308114 -0.623404 0.317802 0.513774 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880320 0.051495 0.057289 -0.001467 0.000342 0.012021 1.00000 2.29782817e-01 2.61274896e-01 2.41946302e-01 5.48979001e+01 3.20941941e-01 4.77190439e+01 1.01675551e+00 4.18516218e-01 4.33952665e+01 -2.8525 -0.3516 -0.0011 -0.0005 -0.0003 0.8779 12.5792 18.3313 30.8069 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 12.5785 18.3282 30.8068 45.8318 61.4792 67.3940 84.7234 100.6613 104.0384 120.5992 184.2520 211.2562 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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:-.1552,.2719,-.6847;-.7749,-.3341,-.125;.8493,.133,-.5061;4.3771,1.9433,1.3246;-3.2801,-3.6636,-1.0333;-1.1065,3.2217,-1.5866;2.2832,-.1462,-.2807;2.8283,-.5575,-.9586;-1.7205,-1.1768,.6267;-1.5636,-1.5024,1.5182;2.8756,.3259,.3475;-2.3483,-1.7923,.1824;-3.4644,-2.8369,-.575;-4.421,-2.7245,-.5769;3.877,1.1347,1.4799;4.2694,.7128,2.2521;-.8577,2.7874,-.763;-1.1775,3.3404,-.0417;-.4323,1.2307,-.6784; 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:-.1552,.2719,-.6847;-.7749,-.3341,-.125;.8493,.133,-.5061;4.3771,1.9433,1.3246;-3.2801,-3.6636,-1.0333;-1.1065,3.2217,-1.5866;2.2832,-.1462,-.2807;2.8283,-.5575,-.9586;-1.7205,-1.1768,.6267;-1.5636,-1.5024,1.5182;2.8756,.3259,.3475;-2.3483,-1.7923,.1824;-3.4644,-2.8369,-.575;-4.421,-2.7245,-.5769;3.877,1.1347,1.4799;4.2694,.7128,2.2521;-.8577,2.7874,-.763;-1.1775,3.3404,-.0417;-.4323,1.2307,-.6784; 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/ CONF76 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 30 266.1971888697 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) -0.0108738136 0.000000 1.031744 0.000000 1.029648 1.732438 0.000000 5.231937 5.816487 4.367447 0.000000 5.037248 4.264518 5.634093 9.779026 0.000000 3.227965 3.858717 3.812185 6.338760 7.241330 0.000000 2.506775 3.067862 1.478153 3.365600 6.624864 4.953588 0.000000 3.108769 3.705175 2.144350 3.723652 6.853197 5.491768 0.962238 0.000000 2.503672 1.472830 3.098733 6.884969 3.372217 4.962056 4.232618 4.856791 0.000000 3.159822 2.164980 3.548826 6.870424 3.758584 5.671480 4.457976 5.129989 0.962010 0.000000 3.202247 3.739706 2.207264 2.413520 7.464275 5.289955 0.984105 1.577522 4.843575 4.941675 0.000000 3.134000 2.167056 3.795346 7.777518 2.418263 5.459925 4.937073 5.442782 0.985026 1.576077 5.639410 0.000000 4.541654 3.701259 5.237546 9.378012 0.963052 6.579398 6.353039 6.703803 2.690883 3.126487 7.144899 1.706011 0.000000 5.214095 4.383161 5.995476 10.139572 1.546506 6.882046 7.189017 7.575921 3.337178 3.747998 7.962426 2.396210 0.963181 0.000000 4.657165 5.135558 3.757019 0.963302 8.975762 6.212451 2.698289 3.147983 6.115822 6.046208 1.714457 7.000365 8.596057 9.379840 0.000000 5.328777 5.673720 4.431779 1.544667 9.324155 7.066112 3.331289 3.741471 6.487702 6.282428 2.391553 7.372336 8.966728 9.764206 0.963440 0.000000 2.612963 3.187112 3.166347 5.698563 6.896102 0.963790 4.324770 4.981293 4.288412 4.909652 4.607553 4.908055 6.201820 6.566084 5.493554 6.299270 0.000000 3.297621 3.697417 3.822420 5.888320 7.379673 1.551035 4.918281 5.663966 4.598551 5.102485 5.066165 5.269267 6.608527 6.898569 5.720851 6.467889 0.963434 0.000000 0.998073 1.694722 1.696211 5.258383 5.673552 2.289870 3.070505 3.729343 3.026275 3.684354 3.579598 3.681012 5.074316 5.618126 4.820573 5.564297 1.616020 2.326251 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:-.1131,.4846,-.5298;-.8484,.0456,.0456;.7271,-.0959,-.6609;4.9265,-.5066,.4665;-4.7157,-1.5459,-.7894;.2821,3.6883,-.5397;1.8847,-.9857,-.8917;2.066,-1.3605,-1.7592;-1.9481,-.523,.8434;-1.8246,-1.1334,1.5767;2.717,-1.0049,-.367;-2.8493,-.6682,.4733;-4.4236,-.893,-.1444;-5.2072,-.4075,.1349;4.1397,-1.0489,.5886;4.4059,-1.8024,1.1266;.4253,2.9669,.0832;.5129,3.3599,.9585;.0895,1.4238,-.2596; 1.8236117 0.5803620 0.4771911 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 -459.209367381641 -459.209367382 1 4.577451764664e+02 -1.609319323365e+03 4.261784644612e+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. PT21.500S Tue Jul 18 19:15:14 2023 -19.31345 -19.29327 -19.27536 -19.27182 -19.27175 -19.27120 -1.21874 -1.18070 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70298 -0.68941 -0.68834 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53564 -0.52196 -0.51488 -0.48521 -0.47014 -0.46968 -0.46665 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00496 -0.00173 0.02069 0.02355 0.03028 0.03830 0.04622 0.05413 0.06236 0.07005 0.07996 0.08757 0.09198 0.09957 0.10601 0.10966 0.12516 0.13250 0.15264 0.15533 0.15971 0.17644 0.18582 0.19230 0.19873 0.20575 0.23692 0.35146 0.35877 0.36232 0.36700 0.37670 0.37906 0.38129 0.38199 0.43095 0.45937 0.46547 0.49106 0.50277 0.74285 0.77492 0.78473 0.79028 0.80138 0.82149 0.83323 0.83967 0.85007 0.86637 0.86909 0.87137 0.88621 0.89301 0.91569 0.92471 0.93222 0.96017 1.10034 1.10219 1.10575 1.11762 1.12074 1.14656 1.15246 1.15479 1.19405 1.19659 1.22637 1.24090 1.26338 1.26382 1.30112 1.32792 1.33175 1.36129 1.39084 1.39858 1.40076 1.46499 1.48011 1.49237 1.52939 1.55949 1.58084 1.59044 1.60448 1.80723 1.82541 1.83244 1.83930 1.84476 1.86641 1.89860 1.91258 1.93745 1.95246 1.96166 2.13795 2.14792 2.20628 2.21936 2.23036 2.23528 2.24805 2.26314 2.32307 2.33680 2.41784 2.42449 2.42619 2.54822 2.56891 2.58802 2.62132 2.63422 2.93251 2.93659 2.94891 2.97657 2.98304 2.99199 3.00045 3.00145 3.01241 3.02116 3.11882 3.13257 3.15293 3.17051 3.17172 3.18443 3.19455 3.53089 3.54465 3.55234 3.57768 3.57907 3.59481 3.70009 3.71488 3.71970 3.72954 3.73636 3.74384 3.75432 4.77963 4.79504 4.79905 4.80628 4.82302 4.86523 5.16220 5.17609 5.21317 5.22167 5.26821 5.46457 5.47597 5.48250 5.53707 5.54248 5.67131 5.74713 49.68605 49.70946 49.71659 49.74398 49.76840 49.78277 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 -0.717693 0.539767 0.544473 0.309951 0.312246 0.317623 -0.744033 0.311208 -0.738969 0.309117 0.484319 0.487141 -0.623385 0.309672 -0.617723 0.308114 -0.623404 0.317802 0.513774 1.00000 0.5840 0.6641 0.6150 1.0772 30.3390 -10.2744 -29.7743 0.4914 3.3749 0.9734 33.5756 -7.0379 -26.5377 0.4914 3.3749 0.9734 -25.6207 72.5031 -0.5614 11.2611 -76.6789 9.8759 7.4928 -7.9161 4.2652 -9.5913 145.5433 -173.0516 -101.0908 -10.8221 194.6364 12.1709 1.5956 -14.5881 8.6465 -270.0465 -262.3452 -55.2871 -0.9244 38.6161 -7.3060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF76 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=3.804e-10 Dipole=0.0291865,0.3798866,0.1855724 Quadrupole=15.4373755,1.6621421,-17.0995176,13.0691027,9.378092,1.1679101 PG=C01 [X(H13O6)] 0 -0.1552101666 0.2718578708 -0.6847281171 0 -0.7749153125 -0.334105928 -0.1250235073 0 0.8492676596 0.1329528212 -0.5061119641 0 4.377145747 1.9432742498 1.3245717573 0 -3.2800867808 -3.663559034 -1.0333019204 0 -1.106528191 3.2216687331 -1.5865973291 0 2.2832234535 -0.1461677506 -0.280728198 0 2.8283486079 -0.5574759886 -0.958641546 0 -1.7204612478 -1.1768056373 0.6266593057 0 -1.5635937835 -1.5024261769 1.5181900717 0 2.8756335394 0.325920809 0.3474791895 0 -2.3482515702 -1.7922661068 0.18240379 0 -3.4643613071 -2.8368546408 -0.5749659852 0 -4.4209704531 -2.7245480937 -0.5768770312 0 3.8770402151 1.1347436111 1.4798897349 0 4.2693515998 0.7127686907 2.2520586108 0 -0.8576674238 2.787411827 -0.7629593519 0 -1.1774529587 3.340390222 -0.0417396733 0 -0.4323240978 1.2306685543 -0.6783730405 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:-.1552,.2719,-.6847;-.7749,-.3341,-.125;.8493,.133,-.5061;4.3771,1.9433,1.3246;-3.2801,-3.6636,-1.0333;-1.1065,3.2217,-1.5866;2.2832,-.1462,-.2807;2.8283,-.5575,-.9586;-1.7205,-1.1768,.6267;-1.5636,-1.5024,1.5182;2.8756,.3259,.3475;-2.3483,-1.7923,.1824;-3.4644,-2.8369,-.575;-4.421,-2.7245,-.5769;3.877,1.1347,1.4799;4.2694,.7128,2.2521;-.8577,2.7874,-.763;-1.1775,3.3404,-.0417;-.4323,1.2307,-.6784; 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/ CONF76 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 30 266.1971888697 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) -0.0108738136 0.000000 1.031744 0.000000 1.029648 1.732438 0.000000 5.231937 5.816487 4.367447 0.000000 5.037248 4.264518 5.634093 9.779026 0.000000 3.227965 3.858717 3.812185 6.338760 7.241330 0.000000 2.506775 3.067862 1.478153 3.365600 6.624864 4.953588 0.000000 3.108769 3.705175 2.144350 3.723652 6.853197 5.491768 0.962238 0.000000 2.503672 1.472830 3.098733 6.884969 3.372217 4.962056 4.232618 4.856791 0.000000 3.159822 2.164980 3.548826 6.870424 3.758584 5.671480 4.457976 5.129989 0.962010 0.000000 3.202247 3.739706 2.207264 2.413520 7.464275 5.289955 0.984105 1.577522 4.843575 4.941675 0.000000 3.134000 2.167056 3.795346 7.777518 2.418263 5.459925 4.937073 5.442782 0.985026 1.576077 5.639410 0.000000 4.541654 3.701259 5.237546 9.378012 0.963052 6.579398 6.353039 6.703803 2.690883 3.126487 7.144899 1.706011 0.000000 5.214095 4.383161 5.995476 10.139572 1.546506 6.882046 7.189017 7.575921 3.337178 3.747998 7.962426 2.396210 0.963181 0.000000 4.657165 5.135558 3.757019 0.963302 8.975762 6.212451 2.698289 3.147983 6.115822 6.046208 1.714457 7.000365 8.596057 9.379840 0.000000 5.328777 5.673720 4.431779 1.544667 9.324155 7.066112 3.331289 3.741471 6.487702 6.282428 2.391553 7.372336 8.966728 9.764206 0.963440 0.000000 2.612963 3.187112 3.166347 5.698563 6.896102 0.963790 4.324770 4.981293 4.288412 4.909652 4.607553 4.908055 6.201820 6.566084 5.493554 6.299270 0.000000 3.297621 3.697417 3.822420 5.888320 7.379673 1.551035 4.918281 5.663966 4.598551 5.102485 5.066165 5.269267 6.608527 6.898569 5.720851 6.467889 0.963434 0.000000 0.998073 1.694722 1.696211 5.258383 5.673552 2.289870 3.070505 3.729343 3.026275 3.684354 3.579598 3.681012 5.074316 5.618126 4.820573 5.564297 1.616020 2.326251 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:-.1131,.4846,-.5298;-.8484,.0456,.0456;.7271,-.0959,-.6609;4.9265,-.5066,.4665;-4.7157,-1.5459,-.7894;.2821,3.6883,-.5397;1.8847,-.9857,-.8917;2.066,-1.3605,-1.7592;-1.9481,-.523,.8434;-1.8246,-1.1334,1.5767;2.717,-1.0049,-.367;-2.8493,-.6682,.4733;-4.4236,-.893,-.1444;-5.2072,-.4075,.1349;4.1397,-1.0489,.5886;4.4059,-1.8024,1.1266;.4253,2.9669,.0832;.5129,3.3599,.9585;.0895,1.4238,-.2596; 1.8236117 0.5803620 0.4771911 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 -459.209367381641 -459.209367382 1 4.577451764664e+02 -1.609319323365e+03 4.261784644612e+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. PT156.900S Tue Jul 18 19:15:37 2023 -19.31345 -19.29327 -19.27536 -19.27182 -19.27175 -19.27120 -1.21874 -1.18070 -1.16862 -1.16559 -1.15537 -1.15202 -0.73266 -0.73048 -0.70298 -0.68941 -0.68834 -0.68457 -0.68173 -0.59277 -0.56296 -0.56049 -0.53564 -0.52196 -0.51488 -0.48521 -0.47014 -0.46968 -0.46665 -0.46329 -0.12485 -0.10627 -0.10435 -0.07638 -0.06516 -0.03173 -0.02400 -0.01934 -0.01705 -0.01622 -0.00496 -0.00173 0.02069 0.02355 0.03028 0.03830 0.04622 0.05413 0.06236 0.07005 0.07996 0.08757 0.09198 0.09957 0.10601 0.10966 0.12516 0.13250 0.15264 0.15533 0.15971 0.17644 0.18582 0.19230 0.19873 0.20575 0.23692 0.35146 0.35877 0.36232 0.36700 0.37670 0.37906 0.38129 0.38199 0.43095 0.45937 0.46547 0.49106 0.50277 0.74285 0.77492 0.78473 0.79028 0.80138 0.82149 0.83323 0.83967 0.85007 0.86637 0.86909 0.87137 0.88621 0.89301 0.91569 0.92471 0.93222 0.96017 1.10034 1.10219 1.10575 1.11762 1.12074 1.14656 1.15246 1.15479 1.19405 1.19659 1.22637 1.24090 1.26338 1.26382 1.30112 1.32792 1.33175 1.36129 1.39084 1.39858 1.40076 1.46499 1.48011 1.49237 1.52939 1.55949 1.58084 1.59044 1.60448 1.80723 1.82541 1.83244 1.83930 1.84476 1.86641 1.89860 1.91258 1.93745 1.95246 1.96166 2.13795 2.14792 2.20628 2.21936 2.23036 2.23528 2.24805 2.26314 2.32307 2.33680 2.41784 2.42449 2.42619 2.54822 2.56891 2.58802 2.62132 2.63422 2.93251 2.93659 2.94891 2.97657 2.98304 2.99199 3.00045 3.00145 3.01241 3.02116 3.11882 3.13257 3.15293 3.17051 3.17172 3.18443 3.19455 3.53089 3.54465 3.55234 3.57768 3.57907 3.59481 3.70009 3.71488 3.71970 3.72954 3.73636 3.74384 3.75432 4.77963 4.79504 4.79905 4.80628 4.82302 4.86523 5.16220 5.17609 5.21317 5.22167 5.26821 5.46457 5.47597 5.48250 5.53707 5.54248 5.67131 5.74713 49.68605 49.70946 49.71659 49.74398 49.76840 49.78277 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 -0.717693 0.539767 0.544473 0.309951 0.312246 0.317623 -0.744033 0.311208 -0.738969 0.309117 0.484319 0.487141 -0.623385 0.309672 -0.617723 0.308114 -0.623404 0.317802 0.513774 1.00000 0.5840 0.6641 0.6150 1.0772 30.3390 -10.2744 -29.7743 0.4914 3.3749 0.9734 33.5756 -7.0379 -26.5377 0.4914 3.3749 0.9734 -25.6207 72.5031 -0.5614 11.2611 -76.6789 9.8759 7.4928 -7.9161 4.2652 -9.5913 145.5433 -173.0516 -101.0908 -10.8221 194.6364 12.1709 1.5956 -14.5881 8.6465 -270.0465 -262.3452 -55.2871 -0.9244 38.6161 -7.3060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF76 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2093674 RMSD=3.804e-10 Dipole=0.0291865,0.3798866,0.1855724 Quadrupole=15.4373755,1.6621421,-17.0995176,13.0691027,9.378092,1.1679101 PG=C01 [X(H13O6)] 0 -0.1552101666 0.2718578708 -0.6847281171 0 -0.7749153125 -0.334105928 -0.1250235073 0 0.8492676596 0.1329528212 -0.5061119641 0 4.377145747 1.9432742498 1.3245717573 0 -3.2800867808 -3.663559034 -1.0333019204 0 -1.106528191 3.2216687331 -1.5865973291 0 2.2832234535 -0.1461677506 -0.280728198 0 2.8283486079 -0.5574759886 -0.958641546 0 -1.7204612478 -1.1768056373 0.6266593057 0 -1.5635937835 -1.5024261769 1.5181900717 0 2.8756335394 0.325920809 0.3474791895 0 -2.3482515702 -1.7922661068 0.18240379 0 -3.4643613071 -2.8368546408 -0.5749659852 0 -4.4209704531 -2.7245480937 -0.5768770312 0 3.8770402151 1.1347436111 1.4798897349 0 4.2693515998 0.7127686907 2.2520586108 0 -0.8576674238 2.787411827 -0.7629593519 0 -1.1774529587 3.340390222 -0.0417396733 0 -0.4323240978 1.2306685543 -0.6783730405 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:-.1552,.2719,-.6847;-.7749,-.3341,-.125;.8493,.133,-.5061;4.3771,1.9433,1.3246;-3.2801,-3.6636,-1.0333;-1.1065,3.2217,-1.5866;2.2832,-.1462,-.2807;2.8283,-.5575,-.9586;-1.7205,-1.1768,.6267;-1.5636,-1.5024,1.5182;2.8756,.3259,.3475;-2.3483,-1.7923,.1824;-3.4644,-2.8369,-.575;-4.421,-2.7245,-.5769;3.877,1.1347,1.4799;4.2694,.7128,2.2521;-.8577,2.7874,-.763;-1.1775,3.3404,-.0417;-.4323,1.2307,-.6784; 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/ CONF76 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 30 266.1971888697 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) -0.0108738136 0.000000 1.031744 0.000000 1.029648 1.732438 0.000000 5.231937 5.816487 4.367447 0.000000 5.037248 4.264518 5.634093 9.779026 0.000000 3.227965 3.858717 3.812185 6.338760 7.241330 0.000000 2.506775 3.067862 1.478153 3.365600 6.624864 4.953588 0.000000 3.108769 3.705175 2.144350 3.723652 6.853197 5.491768 0.962238 0.000000 2.503672 1.472830 3.098733 6.884969 3.372217 4.962056 4.232618 4.856791 0.000000 3.159822 2.164980 3.548826 6.870424 3.758584 5.671480 4.457976 5.129989 0.962010 0.000000 3.202247 3.739706 2.207264 2.413520 7.464275 5.289955 0.984105 1.577522 4.843575 4.941675 0.000000 3.134000 2.167056 3.795346 7.777518 2.418263 5.459925 4.937073 5.442782 0.985026 1.576077 5.639410 0.000000 4.541654 3.701259 5.237546 9.378012 0.963052 6.579398 6.353039 6.703803 2.690883 3.126487 7.144899 1.706011 0.000000 5.214095 4.383161 5.995476 10.139572 1.546506 6.882046 7.189017 7.575921 3.337178 3.747998 7.962426 2.396210 0.963181 0.000000 4.657165 5.135558 3.757019 0.963302 8.975762 6.212451 2.698289 3.147983 6.115822 6.046208 1.714457 7.000365 8.596057 9.379840 0.000000 5.328777 5.673720 4.431779 1.544667 9.324155 7.066112 3.331289 3.741471 6.487702 6.282428 2.391553 7.372336 8.966728 9.764206 0.963440 0.000000 2.612963 3.187112 3.166347 5.698563 6.896102 0.963790 4.324770 4.981293 4.288412 4.909652 4.607553 4.908055 6.201820 6.566084 5.493554 6.299270 0.000000 3.297621 3.697417 3.822420 5.888320 7.379673 1.551035 4.918281 5.663966 4.598551 5.102485 5.066165 5.269267 6.608527 6.898569 5.720851 6.467889 0.963434 0.000000 0.998073 1.694722 1.696211 5.258383 5.673552 2.289870 3.070505 3.729343 3.026275 3.684354 3.579598 3.681012 5.074316 5.618126 4.820573 5.564297 1.616020 2.326251 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:-.1131,.4846,-.5298;-.8484,.0456,.0456;.7271,-.0959,-.6609;4.9265,-.5066,.4665;-4.7157,-1.5459,-.7894;.2821,3.6883,-.5397;1.8847,-.9857,-.8917;2.066,-1.3605,-1.7592;-1.9481,-.523,.8434;-1.8246,-1.1334,1.5767;2.717,-1.0049,-.367;-2.8493,-.6682,.4733;-4.4236,-.893,-.1444;-5.2072,-.4075,.1349;4.1397,-1.0489,.5886;4.4059,-1.8024,1.1266;.4253,2.9669,.0832;.5129,3.3599,.9585;.0895,1.4238,-.2596; 1.8236117 0.5803620 0.4771911 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 -459.215016833840 -459.227486909108 -0.012470075268 -459.227532995407 -0.000046086299 -459.227563330389 -0.000030334983 -459.227571704460 -0.000008374070 -459.227571784279 -0.000000079819 -459.227571816165 -0.000000031887 -459.227571816423 -0.000000000257 -459.227571816433 -0.000000000010 -459.227571816 9 4.577006630621e+02 -1.609293119838e+03 4.261785699032e+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. PT338.700S Tue Jul 18 19:16:19 2023 -19.31454 -19.29351 -19.27499 -19.27256 -19.27219 -19.27165 -1.21927 -1.18010 -1.16798 -1.16499 -1.15472 -1.15158 -0.73293 -0.73078 -0.70220 -0.68923 -0.68833 -0.68314 -0.68050 -0.59337 -0.56330 -0.56089 -0.53646 -0.52266 -0.51655 -0.48660 -0.47194 -0.47149 -0.46738 -0.46428 -0.12637 -0.10695 -0.10524 -0.07722 -0.06650 -0.03363 -0.02524 -0.02085 -0.01862 -0.01791 -0.00578 -0.00251 0.01995 0.02219 0.02932 0.03675 0.04451 0.05258 0.06087 0.06770 0.07655 0.08394 0.08940 0.09579 0.10277 0.10732 0.12091 0.12829 0.14825 0.15087 0.15438 0.16901 0.17772 0.18695 0.19284 0.20030 0.23009 0.33658 0.34257 0.34784 0.35026 0.35941 0.36098 0.36438 0.36807 0.40907 0.42092 0.43745 0.45511 0.46784 0.47462 0.48675 0.48868 0.49736 0.50090 0.51013 0.53108 0.54136 0.57050 0.58320 0.60011 0.60547 0.61703 0.62229 0.63304 0.64327 0.65860 0.65995 0.66597 0.68837 0.72774 0.73296 0.73746 0.76997 0.77685 0.80065 0.80594 0.81556 0.82399 0.83796 0.85390 0.85644 0.87317 0.87846 0.88262 0.88900 0.89655 0.89932 0.91260 0.95587 0.96978 0.97152 0.98324 0.99178 1.00353 1.00579 1.01256 1.02740 1.02962 1.03716 1.04081 1.05326 1.06120 1.06836 1.08548 1.10274 1.10852 1.13429 1.15614 1.17779 1.21162 1.21686 1.22646 1.25297 1.25759 1.27455 1.29585 1.32104 1.34548 1.35352 1.35941 1.38629 1.40509 1.41151 1.41385 1.46707 1.46954 1.49017 1.49405 1.52011 1.52623 1.56651 1.59946 1.61470 1.65203 1.76146 1.78144 1.80886 2.05122 2.07065 2.08787 2.13299 2.15619 2.55114 2.55171 2.55418 2.58713 2.59840 2.60438 2.63128 2.63970 2.69297 2.69808 2.76537 2.78013 2.85763 2.90444 2.91126 2.91265 2.96543 2.99142 3.01940 3.03975 3.07819 3.08176 3.09759 3.11067 3.11413 3.12885 3.14447 3.16286 3.16525 3.17952 3.19125 3.20025 3.20794 3.21731 3.23072 3.24774 3.26986 3.27517 3.34489 3.36357 3.37571 3.43732 3.44887 3.53620 3.54612 3.55560 3.64963 3.65543 3.71156 3.78963 3.80996 3.81316 3.82573 3.83528 3.85674 3.87212 3.87509 3.87982 3.90080 3.95634 4.02615 4.03259 4.07544 4.09047 4.09229 4.15034 4.16181 4.23989 4.24679 4.42628 4.43620 4.44421 4.49140 4.52286 4.56100 4.62638 4.64094 4.65048 4.73767 4.76876 4.77999 4.78710 4.84599 4.86539 4.88429 4.90320 4.91331 4.96869 4.97898 5.01227 5.01776 5.05739 5.06053 5.07346 5.08591 5.09173 5.09264 5.09688 5.11863 5.15586 5.17257 5.19731 5.22181 5.26615 5.30121 5.30991 5.31473 5.32052 5.32954 5.33393 5.36567 5.37317 5.39617 5.42640 5.43611 5.44317 5.44558 5.44574 5.46468 5.52584 5.55488 5.61915 5.62925 5.63052 5.64245 5.66362 5.68596 5.72303 5.74194 6.54587 6.60388 6.77073 6.79983 6.83201 6.85605 6.86403 6.87335 6.87938 6.88118 6.90354 6.94498 6.96542 14.17869 14.18775 14.19253 14.19413 14.20264 14.20977 14.21335 14.21492 14.22027 14.22755 14.25208 14.25798 14.30602 14.33229 14.33959 14.35735 14.37058 14.42100 14.51408 14.52162 14.53507 14.54862 14.55285 14.68691 14.74344 14.92429 14.92843 14.93048 14.94844 14.95597 49.78877 49.82878 49.83733 49.84830 49.89576 49.93067 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 -0.744129 0.567910 0.566618 0.255022 0.253657 0.255136 -0.659502 0.240784 -0.655286 0.240138 0.456879 0.454105 -0.497589 0.251857 -0.501999 0.253919 -0.496890 0.254863 0.504507 1.00000 0.5497 0.6910 0.5844 1.0588 28.8797 -10.6876 -29.6808 0.5174 3.2796 0.9120 32.7092 -6.8580 -25.8512 0.5174 3.2796 0.9120 -25.4839 70.5423 -0.6184 11.1778 -73.9787 9.9225 7.2379 -7.7230 3.9807 -9.4749 89.5032 -181.8142 -100.9344 -9.7065 187.3360 12.0830 0.6326 -14.6745 8.6101 -272.5864 -263.4690 -55.3478 -0.6181 38.1651 -7.1695 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF76 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2275718 RMSD=3.268e-09 Dipole=0.0163721,0.3804028,0.1690037 Quadrupole=15.0154494,1.6310656,-16.6465149,12.7567844,9.1297095,1.1150171 PG=C01 [X(H13O6)] 0 -0.1552101666 0.2718578708 -0.6847281171 0 -0.7749153125 -0.334105928 -0.1250235073 0 0.8492676596 0.1329528212 -0.5061119641 0 4.377145747 1.9432742498 1.3245717573 0 -3.2800867808 -3.663559034 -1.0333019204 0 -1.106528191 3.2216687331 -1.5865973291 0 2.2832234535 -0.1461677506 -0.280728198 0 2.8283486079 -0.5574759886 -0.958641546 0 -1.7204612478 -1.1768056373 0.6266593057 0 -1.5635937835 -1.5024261769 1.5181900717 0 2.8756335394 0.325920809 0.3474791895 0 -2.3482515702 -1.7922661068 0.18240379 0 -3.4643613071 -2.8368546408 -0.5749659852 0 -4.4209704531 -2.7245480937 -0.5768770312 0 3.8770402151 1.1347436111 1.4798897349 0 4.2693515998 0.7127686907 2.2520586108 0 -0.8576674238 2.787411827 -0.7629593519 0 -1.1774529587 3.340390222 -0.0417396733 0 -0.4323240978 1.2306685543 -0.6783730405