Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF90 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:-.6705,-.2696,.5148;-1.4738,-.8413,.6909;-.6854,.1101,-.4569;3.8782,.165,2.4026;-.8527,1.584,-1.943;-1.5408,3.5388,-2.9716;1.4407,-1.5216,.9187;2.2568,-1.0302,1.1728;-2.7029,-1.7968,1.0346;-3.3221,-1.5425,1.7237;1.4141,-2.3283,1.4383;-3.2181,-2.2221,.3442;-.7522,.6127,-1.7984;-.0772,.3075,-2.4098;3.6603,-.1924,1.5391;4.4932,-.4188,1.119;-.9437,3.2178,-2.2921;-.8894,3.9097,-1.6295;.2059,-.7902,.7137; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187988/Gau-3093.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187988/" 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/ CONF90 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 5 6 7 7 7 8 9 9 13 15 17 2 3 19 9 13 15 13 17 17 8 11 19 15 10 12 14 16 18 1.0016 1.0434 1.0386 1.5943 1.4341 0.9597 0.9872 1.6731 0.9598 0.986 0.9599 1.4497 1.6751 0.9608 0.9607 0.9605 0.9599 0.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 6 18 18 111.096 110.9159 111.8902 107.5902 119.344 118.4835 119.5281 121.5913 106.6758 119.117 116.8302 106.9188 124.9788 106.5363 120.8873 120.5378 123.8435 106.4399 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 13 7 1 1 1 13 7 1 2 3 5 8 19 2 3 5 8 19 9 13 17 15 7 9 13 17 15 7 11 16 4 6 14 11 16 4 6 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.9921 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 181.8574 180.3316 178.9197 177.1727 178.4714 179.1749 175.1354 182.124 180.7523 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 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 -153.2312 -17.6201 82.928 -141.4608 -117.5386 21.1303 117.3604 -103.9707 114.4013 -113.8534 -121.3411 10.4042 -62.6549 83.21 77.3245 -136.8106 -137.7678 6.2896 87.9394 -128.0033 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 320 216 270.6379715320 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= 5.39D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 24 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00057 0.00137 0.00185 0.00228 0.00234 0.00250 0.00292 0.00460 0.00531 0.01078 0.01227 0.01272 0.01488 0.01600 0.01894 0.01972 0.02541 0.02907 0.03241 0.03485 0.04366 0.06502 0.07760 0.10010 0.10635 0.12630 0.13297 0.13722 0.14378 0.14942 0.15518 0.15761 0.16038 0.16063 0.16080 0.16268 0.17453 0.37712 0.41128 0.46381 0.50098 0.50287 0.55277 0.55316 0.55429 0.55456 0.55532 0.55547 0.55654 0.57889 -3.37093075e-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 1.88598 1.94915 1.94622 3.05608 2.78707 1.81991 1.86115 3.22601 1.82015 1.86102 1.81779 2.79335 3.22645 1.82120 1.82072 1.81801 1.82010 1.81983 1.97048 1.97528 1.99248 1.88677 2.15120 2.18045 2.15515 2.21881 1.87051 2.14119 2.16668 1.88635 2.22571 1.86395 2.18964 2.18680 2.22934 1.86419 3.13828 3.18359 3.16421 3.14228 3.12303 3.08096 3.17756 3.15802 3.16424 3.08676 -2.02537 0.70882 1.95644 -1.59255 -2.10979 0.70684 1.85550 -1.61105 1.79433 -1.82329 -2.19107 0.47450 -1.45264 1.57813 1.33606 -1.91635 -1.97126 1.26293 1.58015 -1.46884 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -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 0.00003 -0.00001 -0.00001 -0.00022 -0.00006 -0.00001 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00006 0.00003 0.00005 0.00004 0.00003 0.00008 -0.00001 0.00009 0.00002 0.00016 0.00021 -0.00002 -0.00002 -0.00002 0.00011 0.00003 -0.00005 0.00007 -0.00011 0.00009 -0.00014 0.00008 0.00009 0.00007 -0.00007 -0.00004 -0.00001 -0.00008 0.00027 0.00070 0.00005 0.00049 -0.00019 0.00030 -0.00028 0.00020 -0.00081 0.00015 -0.00071 0.00025 -0.00072 0.00020 -0.00035 0.00058 0.00091 0.00017 0.00016 -0.00057 0.00000 -0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00003 -0.00017 0.00002 0.00002 0.00001 0.00002 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00006 0.00006 -0.00007 0.00000 0.00002 0.00005 -0.00003 -0.00004 -0.00008 0.00000 0.00003 0.00011 -0.00005 -0.00006 0.00017 0.00012 -0.00022 0.00001 0.00005 -0.00013 -0.00004 0.00017 0.00004 0.00009 -0.00036 -0.00010 -0.00040 -0.00014 0.00064 0.00039 0.00048 0.00023 0.00028 0.00029 0.00031 0.00031 0.00005 -0.00055 0.00034 -0.00027 0.00036 0.00010 0.00045 0.00019 0.00003 -0.00002 -0.00002 -0.00023 -0.00001 0.00000 0.00001 -0.00014 -0.00001 0.00000 -0.00000 0.00003 -0.00009 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00008 0.00003 0.00008 0.00001 0.00009 0.00014 -0.00008 0.00009 0.00005 0.00020 0.00018 -0.00006 -0.00010 -0.00002 0.00014 0.00014 -0.00010 0.00001 0.00006 0.00022 -0.00036 0.00009 0.00014 -0.00006 -0.00011 0.00013 0.00003 0.00001 -0.00009 0.00060 -0.00034 0.00035 0.00045 0.00069 0.00019 0.00044 -0.00053 0.00044 -0.00040 0.00056 -0.00067 -0.00035 -0.00001 0.00031 0.00127 0.00028 0.00061 -0.00038 1.88601 1.94913 1.94620 3.05585 2.78706 1.81991 1.86116 3.22587 1.82014 1.86103 1.81779 2.79338 3.22636 1.82120 1.82072 1.81801 1.82010 1.81982 1.97056 1.97531 1.99256 1.88678 2.15129 2.18059 2.15507 2.21890 1.87055 2.14139 2.16686 1.88629 2.22561 1.86394 2.18978 2.18694 2.22924 1.86420 3.13833 3.18380 3.16384 3.14237 3.12317 3.08090 3.17744 3.15815 3.16427 3.08677 -2.02547 0.70942 1.95609 -1.59220 -2.10934 0.70754 1.85570 -1.61061 1.79380 -1.82285 -2.19147 0.47506 -1.45332 1.57778 1.33605 -1.91604 -1.96999 1.26321 1.58077 -1.46922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001702 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.495101e-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 5 6 7 7 7 8 9 9 13 15 17 2 3 19 9 13 15 13 17 17 8 11 19 15 10 12 14 16 18 0.998 1.0314 1.0299 1.6172 1.4749 0.9631 0.9849 1.7071 0.9632 0.9848 0.9619 1.4782 1.7074 0.9637 0.9635 0.962 0.9632 0.963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 6 18 18 112.9002 113.1752 114.1608 108.104 123.2546 124.9306 123.481 127.1285 107.1723 122.6813 124.1415 108.08 127.5238 106.7967 125.4569 125.2944 127.7316 106.8102 -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 13 7 1 1 1 13 7 2 3 5 8 19 2 3 5 8 9 13 17 15 7 9 13 17 15 11 16 4 6 14 11 16 4 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 179.81 -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 = 0.0 182.4061 181.2956 180.0396 178.9366 176.5259 182.0606 180.9415 181.2976 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 3 3 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 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 -116.0454 40.6126 112.0955 -91.2465 -120.8821 40.4991 106.3125 -92.3063 102.8073 -104.4666 -125.5392 27.1869 -83.2303 90.4202 76.5505 -109.799 -112.9449 72.3608 90.5362 -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) -0.0112867651 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:-.6705,-.2696,.5148;-1.4738,-.8413,.6909;-.6854,.1101,-.4569;3.8782,.165,2.4026;-.8527,1.584,-1.943;-1.5408,3.5388,-2.9716;1.4407,-1.5216,.9187;2.2568,-1.0302,1.1728;-2.7029,-1.7968,1.0345;-3.3221,-1.5425,1.7237;1.4141,-2.3282,1.4383;-3.2181,-2.2221,.3442;-.7522,.6127,-1.7984;-.0772,.3075,-2.4098;3.6603,-.1924,1.5391;4.4932,-.4188,1.119;-.9437,3.2178,-2.2921;-.8894,3.9097,-1.6295;.2059,-.7902,.7137; 0.000000 1.001565 0.000000 1.043403 1.686448 0.000000 4.944037 5.708492 5.385822 0.000000 3.083822 3.633889 2.099719 6.578736 0.000000 5.236050 5.709916 4.337169 8.344489 2.313564 0.000000 2.487529 3.001510 3.012516 3.314856 4.805609 7.044940 0.000000 3.095278 3.766373 3.551534 2.360057 5.119756 7.243902 0.985960 0.000000 2.594819 1.594289 3.151320 7.002237 4.870196 6.772589 4.154320 5.020501 0.000000 3.180075 2.230415 3.799781 7.431144 5.414581 7.144089 4.830445 5.629459 0.960791 0.000000 3.071888 3.333130 3.734381 3.635674 5.646024 7.912071 0.959894 1.570205 4.170732 4.809470 0.000000 3.214302 2.251548 3.534856 7.764898 5.031150 6.855279 4.746087 5.664121 0.960714 1.541376 4.760881 0.000000 2.477124 2.971758 1.434094 6.268151 0.987155 3.249653 4.092257 4.536694 4.199582 4.863606 4.880404 4.325190 0.000000 3.039485 3.589485 2.054911 6.230974 1.564909 3.591546 4.090027 4.480217 4.815149 5.571159 4.896832 4.883460 0.960518 0.000000 4.450937 5.243998 4.791760 0.959672 5.970569 7.830663 2.660510 1.675057 6.581700 7.114177 3.101200 7.270498 5.590785 5.460057 0.000000 5.201022 5.997206 5.438851 1.538416 6.478053 8.294802 3.251756 2.319050 7.327288 7.918812 3.637131 7.957145 6.090043 5.819600 0.959885 0.000000 4.485002 5.065090 3.618325 7.389936 1.673133 0.959822 6.201333 6.347830 6.269546 6.666592 7.087592 6.458686 2.658372 3.038884 6.892338 7.376979 0.000000 4.702352 5.319508 3.981608 7.280804 2.346990 1.537304 6.435922 6.492607 6.553603 6.847486 7.323180 6.849570 3.304157 3.774196 6.896810 7.433767 0.959553 0.000000 1.038598 1.680635 1.724943 4.153425 3.716948 5.947489 1.449711 2.115349 3.094695 3.746081 2.085750 3.729700 3.032614 3.322842 3.601603 4.322368 5.140098 5.364613 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:-.0232,.8211,-.3714;-.1846,1.8086,-.3279;-.7629,.2966,.1448;3.8718,-2.1232,-1.1482;-2.4252,-.9671,.3653;-4.4139,-2.0241,-.1643;2.2268,.2296,.5091;2.6771,-.5856,.1854;-.3507,3.3932,-.2698;-.5028,3.8835,-1.0819;2.8927,.9162,.5902;-.8762,3.8195,.4122;-1.8043,-.3811,.8608;-1.5465,-.8553,1.6553;3.4154,-2.0044,-.3124;3.8479,-2.5829,.3198;-3.4766,-2.0405,-.3706;-3.4051,-2.3151,-1.2873;.9288,.5856,-.0294; 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0.000000 0.998016 0.000000 1.031446 1.691464 0.000000 5.089346 5.612484 5.799946 0.000000 3.140341 3.665942 2.171134 7.444555 0.000000 5.228245 5.593519 4.390817 9.360204 2.396259 0.000000 2.507266 3.063735 3.066123 3.370404 4.969854 7.253144 0.000000 3.147712 3.756674 3.747958 2.417766 5.535639 7.720530 0.984812 0.000000 2.614361 1.617207 3.183865 6.646773 4.876814 6.503282 4.306720 4.992465 0.000000 3.235589 2.294286 3.872644 6.864863 5.461974 6.864860 4.926040 5.491063 0.963739 0.000000 3.169864 3.543034 3.695603 3.750188 5.617724 7.962648 0.961934 1.576046 4.561647 5.233238 0.000000 3.298957 2.329092 3.690047 7.448579 5.217357 6.793120 4.899495 5.672987 0.963482 1.550932 5.018293 0.000000 2.505490 3.020901 1.474853 6.989367 0.984876 3.335878 4.230077 4.904574 4.278063 4.980399 4.789256 4.576422 0.000000 3.159651 3.688629 2.166422 7.340949 1.575950 3.742310 4.433422 5.146538 4.915983 5.701731 4.867959 5.104561 0.962048 0.000000 4.567587 5.199114 5.170720 0.963055 6.747681 8.737955 2.692057 1.707361 6.386459 6.724842 3.124967 7.153065 6.270212 6.546126 0.000000 5.228853 5.950938 5.704713 1.546363 7.072919 9.004980 3.339815 2.398044 7.228751 7.599948 3.743080 7.985026 6.653548 6.850666 0.963156 0.000000 4.553908 5.050658 3.708247 8.479087 1.707130 0.963179 6.428458 6.853821 6.145663 6.559230 7.163849 6.520038 2.691785 3.127426 7.833343 8.070341 0.000000 5.056673 5.656188 4.276023 8.473503 2.419465 1.546483 6.734856 7.039970 6.845270 7.219650 7.524388 7.299014 3.374228 3.759865 7.837110 7.981232 0.963013 0.000000 1.029893 1.692845 1.730358 4.300198 3.813902 6.031360 1.478177 2.179767 3.159232 3.802798 2.176843 3.816112 3.097177 3.535864 3.720829 4.394970 5.278382 5.694107 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:-.0013,.6379,-.1348;-.0981,1.6274,-.222;-.8183,.1923,.3099;4.5507,-1.3412,-1.259;-2.7013,-.8872,.3605;-4.7928,-1.3754,-.7023;2.1888,-.1271,.8163;2.8296,-.668,.2999;-.2062,3.2271,-.4332;-.1582,3.6539,-1.296;2.6637,.2843,1.5447;-.5704,3.8718,.1832;-2.0312,-.4058,.8982;-2.0918,-.7231,1.8044;3.9405,-1.6281,-.5714;4.1292,-2.5573,-.4018;-3.8926,-1.6884,-.5632;-3.831,-2.5538,-.9813;.904,.353,.2651; 1.3947905 0.6420744 0.4799541 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= 215 215 215 215 215 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= 6.02D-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 3.05547937e-02 1.62021741e-01 -4.21474622e-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 -0.000450102 -0.000029979 0.000181080 0.001166060 0.000807680 -0.000062492 -0.000206684 -0.000853875 0.002004886 0.000786737 0.001970834 0.003491481 -0.000044043 0.000784542 -0.000638571 -0.002291905 0.001570124 -0.003284756 0.000002673 0.000730702 -0.000663792 0.001085362 0.000119845 0.000356521 0.002194096 0.001058184 -0.000199144 -0.002376630 0.000368221 0.003101793 0.000366249 -0.003203986 0.001079546 -0.001848622 -0.002354774 -0.002438368 -0.000552358 0.000337131 0.000158569 0.001564519 -0.001229301 -0.002653461 -0.002864774 -0.000743285 -0.001149628 0.003549059 -0.000483682 -0.002004013 0.000740019 -0.003109186 0.000608021 0.000920281 0.003227827 0.002546689 -0.001739938 0.001032977 -0.000434360 0.003549059 0.001698323 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.209289085159 -459.209289634648 -0.000000549489 -459.209289634998 -0.000000000351 -459.209289642193 -0.000000007195 -459.209289642344 -0.000000000150 -459.209289642361 -0.000000000017 -459.209289642 6 4.577447139116e+02 -1.607875882863e+03 4.254690790472e+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) PT3276.600S Tue Jul 18 19:11:52 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 -0.678704 0.476866 0.519319 0.308990 0.472281 0.306024 -0.721260 0.481173 -0.600271 0.313577 0.305933 0.312536 -0.701162 0.296994 -0.608317 0.306401 -0.601394 0.305695 0.505319 1.00000 -19.31393 -19.29329 -19.27234 -19.27223 -19.27128 -19.27127 -1.21925 -1.18069 -1.16736 -1.16511 -1.15445 -1.15174 -0.73238 -0.73049 -0.70299 -0.68875 -0.68834 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52027 -0.51404 -0.48518 -0.46993 -0.46942 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02362 0.02581 0.02977 0.03740 0.04287 0.05505 0.05794 0.06408 0.07948 0.09117 0.09536 0.10388 0.10850 0.11242 0.12767 0.13855 0.14982 0.15483 0.16068 0.17185 0.17657 0.18964 0.19742 0.20564 0.24505 0.35050 0.36025 0.36287 0.36843 0.37222 0.37975 0.38163 0.38406 0.44228 0.44431 0.46406 0.48918 0.51849 0.75382 0.78089 0.78329 0.78823 0.79353 0.82180 0.83712 0.83963 0.85278 0.86512 0.86564 0.86850 0.88509 0.89382 0.91441 0.92636 0.94696 0.95297 1.09583 1.09953 1.10438 1.12016 1.12028 1.14273 1.15357 1.15399 1.19629 1.21937 1.22519 1.24814 1.26063 1.26603 1.31635 1.32402 1.34791 1.36094 1.38149 1.39811 1.40742 1.45995 1.47604 1.49038 1.53187 1.56004 1.57458 1.59505 1.60150 1.79729 1.80466 1.82934 1.84348 1.84481 1.89365 1.89791 1.90278 1.93513 1.94770 1.96698 2.14687 2.15651 2.21136 2.21886 2.22733 2.23863 2.25966 2.26288 2.33026 2.33605 2.42187 2.42386 2.42521 2.55281 2.58157 2.58889 2.62100 2.62301 2.93160 2.93279 2.93317 2.97709 2.98383 2.99818 2.99990 3.00010 3.01328 3.01451 3.12136 3.13078 3.15434 3.16667 3.17600 3.18684 3.19866 3.53010 3.55048 3.55230 3.56957 3.57978 3.60175 3.70031 3.71689 3.71852 3.72586 3.73744 3.74459 3.75945 4.78012 4.79426 4.79520 4.80750 4.82284 4.86739 5.17345 5.17592 5.21538 5.21990 5.26918 5.46475 5.48100 5.48239 5.53811 5.54250 5.66667 5.74472 49.68519 49.71341 49.71702 49.74259 49.76962 49.78383 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 -0.714749 0.514276 0.538349 0.311982 0.487806 0.309419 -0.743859 0.488116 -0.624750 0.318594 0.309786 0.317893 -0.739643 0.308834 -0.623051 0.309443 -0.623019 0.311970 0.542602 1.00000 -8.96471895e-03 1.95192943e-01 -1.58361713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0228 0.4961 -0.4025 0.6393 19.8240 -1.4254 -28.1883 -1.2425 -0.1077 1.2290 23.0872 1.8378 -24.9250 -1.2425 -0.1077 1.2290 1.7237 56.0071 6.6908 -11.1621 -106.9676 -45.4523 4.2033 4.4378 -26.2491 0.2417 -344.9271 -180.9712 -101.2998 -9.2546 -7.9857 -81.3818 -17.0713 -15.2027 -14.7590 -131.3968 -190.3986 -87.7021 115.8595 18.9644 16.0373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.2092896 5.618E-9 8.425E-6 7.8196211,-3.0927501,-4.726871,-2.0720559,9.6535555,-13.3278959 C01 [X(H13O6)] -0.1804945 -0.0089334 0.1749314 -0.000001822 -0.000001525 -0.000006479 -0.000005956 -0.000007427 0.000006384 0.000011808 -0.000002249 0.000007297 -0.000004439 -0.000002339 0.000003034 0.000001717 0.000019722 -0.000021222 -0.000000492 0.000014507 0.000000106 -0.000010588 -0.000001606 -0.000005182 0.000006821 0.000001011 0.000011015 0.000000368 -0.000002005 -0.000002709 0.000002716 0.000005462 0.000001437 0.000007425 -0.000003864 0.000002116 0.000000979 -0.000001241 -0.000001912 -0.000006866 -0.000002710 0.000023469 0.000003178 0.000000889 -0.000006253 -0.000000239 0.000001695 -0.000013514 0.000004011 -0.000000131 0.000002685 -0.000003097 -0.000033077 0.000003150 0.000001038 0.000006864 -0.000000985 -0.000006560 0.000008024 -0.000002438 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:-.4903,-.2696,.3093;-1.3006,-.7515,.6365;-.603,.1025,-.6461;3.6952,-.5774,3.1882;-1.012,1.6197,-2.1443;-2.2068,3.6062,-2.7512;1.6726,-1.4908,.6516;2.3865,-1.148,1.237;-2.5929,-1.5089,1.2462;-3.0434,-1.228,2.0505;1.8157,-2.4337,.5264;-3.1857,-2.1115,.7838;-.8313,.6638,-1.9907;-.4614,.2962,-2.7992;3.6455,-.5559,2.2267;4.4865,-.2073,1.9122;-1.3674,3.2659,-2.4237;-.7688,4.0174,-2.358;.382,-.7972,.4559; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF90 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:-.4903,-.2696,.3093;-1.3006,-.7515,.6365;-.603,.1025,-.6461;3.6952,-.5774,3.1882;-1.012,1.6197,-2.1443;-2.2068,3.6062,-2.7512;1.6726,-1.4908,.6516;2.3865,-1.148,1.237;-2.5929,-1.5089,1.2462;-3.0434,-1.228,2.0505;1.8157,-2.4337,.5264;-3.1857,-2.1115,.7838;-.8313,.6638,-1.9907;-.4614,.2962,-2.7992;3.6455,-.5559,2.2267;4.4865,-.2073,1.9122;-1.3674,3.2659,-2.4237;-.7688,4.0174,-2.358;.382,-.7972,.4559; Optimization basicity/ CONF90 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/CONF90/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 5 6 7 7 7 8 9 9 13 15 17 2 3 19 9 13 15 13 17 17 8 11 19 15 10 12 14 16 18 0.998 1.0314 1.0299 1.6172 1.4749 0.9631 0.9849 1.7071 0.9632 0.9848 0.9619 1.4782 1.7074 0.9637 0.9635 0.962 0.9632 0.963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 2 2 3 8 8 11 2 2 10 3 3 5 4 4 8 5 5 6 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 11 19 19 10 12 12 5 14 14 8 16 16 6 18 18 112.9002 113.1752 114.1608 108.104 123.2546 124.9306 123.481 127.1285 107.1723 122.6813 124.1415 108.08 127.5238 106.7967 125.4569 125.2944 127.7316 106.8102 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 13 7 1 1 1 13 7 1 2 3 5 8 19 2 3 5 8 19 9 13 17 15 7 9 13 17 15 7 11 16 4 6 14 11 16 4 6 14 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.81 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 182.4061 181.2956 180.0396 178.9366 176.5259 182.0606 180.9415 181.2976 176.8583 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 3 3 3 3 19 19 2 2 19 19 11 11 19 19 3 3 14 14 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 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 -116.0454 40.6126 112.0955 -91.2465 -120.8821 40.4991 106.3125 -92.3063 102.8073 -104.4666 -125.5392 27.1869 -83.2303 90.4202 76.5505 -109.799 -112.9449 72.3608 90.5362 -84.1581 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. 0.00022 0.00034 0.00038 0.00052 0.00058 0.00106 0.00109 0.00116 0.00171 0.00190 0.00550 0.01098 0.01139 0.01369 0.01485 0.01511 0.01705 0.01873 0.01948 0.02018 0.02080 0.02153 0.02300 0.02446 0.02467 0.02753 0.02917 0.03046 0.03164 0.03503 0.04446 0.07323 0.07952 0.09285 0.09341 0.10330 0.10356 0.10359 0.35345 0.36228 0.42749 0.46364 0.46424 0.53387 0.53516 0.53520 0.53829 0.54022 0.54027 0.54112 0.54156 Angle between quadratic step and forces= 75.21 degrees. 1 2 3 0.00167685 0.00000145 0.00000000 0.00000127 0.00000014 0.00000014 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 1.88598 1.94915 1.94622 3.05608 2.78707 1.81991 1.86115 3.22601 1.82015 1.86102 1.81779 2.79335 3.22645 1.82120 1.82072 1.81801 1.82010 1.81983 1.97048 1.97528 1.99248 1.88677 2.15120 2.18045 2.15515 2.21881 1.87051 2.14119 2.16668 1.88635 2.22571 1.86395 2.18964 2.18680 2.22934 1.86419 3.13828 3.18359 3.16421 3.14228 3.12303 3.08096 3.17756 3.15802 3.16424 3.08676 -2.02537 0.70882 1.95644 -1.59255 -2.10979 0.70684 1.85550 -1.61105 1.79433 -1.82329 -2.19107 0.47450 -1.45264 1.57813 1.33606 -1.91635 -1.97126 1.26293 1.58015 -1.46884 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -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 0.00005 -0.00006 -0.00008 -0.00033 0.00011 0.00001 0.00005 -0.00057 0.00001 0.00002 0.00000 0.00021 -0.00018 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00010 0.00003 0.00004 -0.00005 0.00006 0.00032 -0.00031 0.00023 0.00006 0.00084 -0.00005 -0.00004 -0.00069 0.00001 0.00062 0.00077 -0.00062 -0.00008 0.00016 0.00009 -0.00045 0.00010 0.00013 -0.00028 -0.00016 0.00006 -0.00022 0.00009 -0.00214 -0.00119 -0.00234 -0.00139 0.00201 0.00191 0.00168 0.00157 0.00033 0.00242 0.00045 0.00254 -0.00146 -0.00246 -0.00060 -0.00160 0.00295 0.00182 0.00144 0.00031 0.00005 -0.00006 -0.00008 -0.00033 0.00011 0.00001 0.00005 -0.00057 0.00001 0.00002 0.00000 0.00021 -0.00018 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00010 0.00003 0.00004 -0.00005 0.00006 0.00032 -0.00031 0.00023 0.00006 0.00084 -0.00005 -0.00004 -0.00069 0.00001 0.00062 0.00077 -0.00062 -0.00008 0.00016 0.00009 -0.00045 0.00010 0.00013 -0.00028 -0.00016 0.00006 -0.00022 0.00009 -0.00214 -0.00119 -0.00234 -0.00139 0.00201 0.00191 0.00168 0.00157 0.00033 0.00242 0.00045 0.00254 -0.00146 -0.00246 -0.00060 -0.00160 0.00295 0.00182 0.00144 0.00031 1.88602 1.94909 1.94614 3.05575 2.78717 1.81992 1.86120 3.22544 1.82016 1.86105 1.81780 2.79356 3.22627 1.82121 1.82072 1.81802 1.82010 1.81985 1.97058 1.97531 1.99252 1.88673 2.15126 2.18077 2.15484 2.21904 1.87057 2.14203 2.16663 1.88632 2.22502 1.86396 2.19025 2.18757 2.22871 1.86411 3.13844 3.18368 3.16376 3.14238 3.12317 3.08068 3.17739 3.15808 3.16402 3.08685 -2.02751 0.70763 1.95409 -1.59395 -2.10778 0.70875 1.85718 -1.60948 1.79466 -1.82087 -2.19062 0.47704 -1.45410 1.57567 1.33546 -1.91796 -1.96831 1.26475 1.58159 -1.46853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.005387 0.001677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.367546e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 265.4636637337 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) -0.0108634718 0.000000 0.998016 0.000000 1.031446 1.691464 0.000000 5.089346 5.612484 5.799946 0.000000 3.140341 3.665942 2.171134 7.444555 0.000000 5.228245 5.593519 4.390817 9.360204 2.396259 0.000000 2.507266 3.063735 3.066123 3.370404 4.969854 7.253144 0.000000 3.147712 3.756674 3.747958 2.417766 5.535639 7.720530 0.984812 0.000000 2.614361 1.617207 3.183865 6.646773 4.876814 6.503282 4.306720 4.992465 0.000000 3.235589 2.294286 3.872644 6.864863 5.461974 6.864860 4.926040 5.491063 0.963739 0.000000 3.169864 3.543034 3.695603 3.750188 5.617724 7.962648 0.961934 1.576046 4.561647 5.233238 0.000000 3.298957 2.329092 3.690047 7.448579 5.217357 6.793120 4.899495 5.672987 0.963482 1.550932 5.018293 0.000000 2.505490 3.020901 1.474853 6.989367 0.984876 3.335878 4.230077 4.904574 4.278063 4.980399 4.789256 4.576422 0.000000 3.159651 3.688629 2.166422 7.340949 1.575950 3.742310 4.433422 5.146538 4.915983 5.701731 4.867959 5.104561 0.962048 0.000000 4.567587 5.199114 5.170720 0.963055 6.747681 8.737955 2.692057 1.707361 6.386459 6.724842 3.124967 7.153065 6.270212 6.546126 0.000000 5.228853 5.950938 5.704713 1.546363 7.072919 9.004980 3.339815 2.398044 7.228751 7.599948 3.743080 7.985026 6.653548 6.850666 0.963156 0.000000 4.553908 5.050658 3.708247 8.479087 1.707130 0.963179 6.428458 6.853821 6.145663 6.559230 7.163849 6.520038 2.691785 3.127426 7.833343 8.070341 0.000000 5.056673 5.656188 4.276023 8.473503 2.419465 1.546483 6.734856 7.039970 6.845270 7.219650 7.524388 7.299014 3.374228 3.759865 7.837110 7.981232 0.963013 0.000000 1.029893 1.692845 1.730358 4.300198 3.813902 6.031360 1.478177 2.179767 3.159232 3.802798 2.176843 3.816112 3.097177 3.535864 3.720829 4.394970 5.278382 5.694107 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:-.0013,.6379,-.1348;-.0981,1.6274,-.222;-.8183,.1923,.3099;4.5507,-1.3412,-1.259;-2.7013,-.8872,.3605;-4.7928,-1.3754,-.7023;2.1888,-.1271,.8163;2.8296,-.668,.2999;-.2062,3.2271,-.4332;-.1582,3.6539,-1.296;2.6637,.2843,1.5447;-.5704,3.8718,.1832;-2.0312,-.4058,.8982;-2.0918,-.7231,1.8044;3.9405,-1.6281,-.5714;4.1292,-2.5573,-.4018;-3.8926,-1.6884,-.5632;-3.831,-2.5538,-.9813;.904,.353,.2651; 1.3947905 0.6420744 0.4799541 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= 6.02D-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 -459.209289642368 -459.209289642 1 4.577447135759e+02 -1.607875890692e+03 4.254690872118e+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= 2.15D+01 1.35D+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= 7.46D-01 1.71D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 5.58D-03 9.26D-03. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.87D-05 5.02D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.07D-08 2.26D-05. 26 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 1.32D-11 4.34D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 8.84D-15 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 314 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.867 -0.502 49.583 0.006 0.243 43.589 55.747 -0.928 55.578 -0.393 0.487 52.629 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1005.700S Tue Jul 18 19:13:59 2023 -19.31393 -19.29329 -19.27234 -19.27223 -19.27128 -19.27127 -1.21925 -1.18069 -1.16736 -1.16511 -1.15445 -1.15174 -0.73238 -0.73049 -0.70299 -0.68875 -0.68834 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52027 -0.51404 -0.48518 -0.46993 -0.46942 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02362 0.02581 0.02977 0.03740 0.04287 0.05505 0.05794 0.06408 0.07948 0.09117 0.09536 0.10388 0.10850 0.11242 0.12767 0.13855 0.14982 0.15483 0.16068 0.17185 0.17657 0.18964 0.19742 0.20564 0.24505 0.35050 0.36025 0.36287 0.36843 0.37222 0.37975 0.38163 0.38406 0.44228 0.44431 0.46406 0.48918 0.51849 0.75382 0.78089 0.78329 0.78823 0.79353 0.82180 0.83712 0.83963 0.85278 0.86512 0.86564 0.86850 0.88509 0.89382 0.91441 0.92636 0.94696 0.95297 1.09583 1.09953 1.10438 1.12016 1.12028 1.14273 1.15357 1.15399 1.19629 1.21937 1.22519 1.24814 1.26063 1.26603 1.31635 1.32402 1.34791 1.36094 1.38149 1.39811 1.40742 1.45995 1.47604 1.49038 1.53187 1.56004 1.57458 1.59505 1.60150 1.79729 1.80466 1.82934 1.84348 1.84481 1.89365 1.89791 1.90278 1.93513 1.94770 1.96698 2.14687 2.15651 2.21136 2.21886 2.22733 2.23863 2.25966 2.26288 2.33026 2.33605 2.42187 2.42386 2.42521 2.55281 2.58157 2.58889 2.62100 2.62301 2.93160 2.93279 2.93317 2.97709 2.98383 2.99818 2.99990 3.00010 3.01328 3.01451 3.12136 3.13078 3.15434 3.16667 3.17600 3.18684 3.19866 3.53010 3.55048 3.55230 3.56957 3.57978 3.60175 3.70031 3.71689 3.71852 3.72586 3.73744 3.74459 3.75945 4.78012 4.79426 4.79520 4.80750 4.82284 4.86739 5.17345 5.17592 5.21538 5.21990 5.26918 5.46475 5.48100 5.48239 5.53811 5.54250 5.66667 5.74472 49.68519 49.71341 49.71702 49.74259 49.76962 49.78383 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 -0.714749 0.514276 0.538349 0.311982 0.487806 0.309419 -0.743859 0.488117 -0.624750 0.318594 0.309786 0.317893 -0.739643 0.308834 -0.623051 0.309443 -0.623019 0.311970 0.542602 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.880478 0.054044 0.011738 0.056997 -0.001626 -0.001630 1.00000 -8.96471124e-03 1.95193182e-01 -1.58361616e-01 5.28666040e+01 -5.02080443e-01 4.95826642e+01 6.32778104e-03 2.43036521e-01 4.35888677e+01 -1.3831 -0.4696 -0.0004 -0.0002 0.0012 1.0671 14.6914 18.1875 34.2935 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 14.6908 18.1850 34.2935 48.9982 62.3467 67.3201 73.4381 92.4858 96.8134 107.4143 180.1939 185.1738 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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:-.4903,-.2696,.3093;-1.3006,-.7515,.6365;-.603,.1025,-.6461;3.6952,-.5774,3.1882;-1.012,1.6197,-2.1443;-2.2068,3.6062,-2.7512;1.6726,-1.4908,.6516;2.3865,-1.148,1.237;-2.5929,-1.5089,1.2462;-3.0434,-1.228,2.0505;1.8157,-2.4337,.5264;-3.1857,-2.1115,.7838;-.8313,.6638,-1.9907;-.4614,.2962,-2.7992;3.6455,-.5559,2.2267;4.4865,-.2073,1.9122;-1.3674,3.2659,-2.4237;-.7688,4.0174,-2.358;.382,-.7972,.4559; 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:-.4903,-.2696,.3093;-1.3006,-.7515,.6365;-.603,.1025,-.6461;3.6952,-.5774,3.1882;-1.012,1.6197,-2.1443;-2.2068,3.6062,-2.7512;1.6726,-1.4908,.6516;2.3865,-1.148,1.237;-2.5929,-1.5089,1.2462;-3.0434,-1.228,2.0505;1.8157,-2.4337,.5264;-3.1857,-2.1115,.7838;-.8313,.6638,-1.9907;-.4614,.2962,-2.7992;3.6455,-.5559,2.2267;4.4865,-.2073,1.9122;-1.3674,3.2659,-2.4237;-.7688,4.0174,-2.358;.382,-.7972,.4559; 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/ CONF90 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 30 265.4636637337 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) -0.0108634718 0.000000 0.998016 0.000000 1.031446 1.691464 0.000000 5.089346 5.612484 5.799946 0.000000 3.140341 3.665942 2.171134 7.444555 0.000000 5.228245 5.593519 4.390817 9.360204 2.396259 0.000000 2.507266 3.063735 3.066123 3.370404 4.969854 7.253144 0.000000 3.147712 3.756674 3.747958 2.417766 5.535639 7.720530 0.984812 0.000000 2.614361 1.617207 3.183865 6.646773 4.876814 6.503282 4.306720 4.992465 0.000000 3.235589 2.294286 3.872644 6.864863 5.461974 6.864860 4.926040 5.491063 0.963739 0.000000 3.169864 3.543034 3.695603 3.750188 5.617724 7.962648 0.961934 1.576046 4.561647 5.233238 0.000000 3.298957 2.329092 3.690047 7.448579 5.217357 6.793120 4.899495 5.672987 0.963482 1.550932 5.018293 0.000000 2.505490 3.020901 1.474853 6.989367 0.984876 3.335878 4.230077 4.904574 4.278063 4.980399 4.789256 4.576422 0.000000 3.159651 3.688629 2.166422 7.340949 1.575950 3.742310 4.433422 5.146538 4.915983 5.701731 4.867959 5.104561 0.962048 0.000000 4.567587 5.199114 5.170720 0.963055 6.747681 8.737955 2.692057 1.707361 6.386459 6.724842 3.124967 7.153065 6.270212 6.546126 0.000000 5.228853 5.950938 5.704713 1.546363 7.072919 9.004980 3.339815 2.398044 7.228751 7.599948 3.743080 7.985026 6.653548 6.850666 0.963156 0.000000 4.553908 5.050658 3.708247 8.479087 1.707130 0.963179 6.428458 6.853821 6.145663 6.559230 7.163849 6.520038 2.691785 3.127426 7.833343 8.070341 0.000000 5.056673 5.656188 4.276023 8.473503 2.419465 1.546483 6.734856 7.039970 6.845270 7.219650 7.524388 7.299014 3.374228 3.759865 7.837110 7.981232 0.963013 0.000000 1.029893 1.692845 1.730358 4.300198 3.813902 6.031360 1.478177 2.179767 3.159232 3.802798 2.176843 3.816112 3.097177 3.535864 3.720829 4.394970 5.278382 5.694107 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:-.0013,.6379,-.1348;-.0981,1.6274,-.222;-.8183,.1923,.3099;4.5507,-1.3412,-1.259;-2.7013,-.8872,.3605;-4.7928,-1.3754,-.7023;2.1888,-.1271,.8163;2.8296,-.668,.2999;-.2062,3.2271,-.4332;-.1582,3.6539,-1.296;2.6637,.2843,1.5447;-.5704,3.8718,.1832;-2.0312,-.4058,.8982;-2.0918,-.7231,1.8044;3.9405,-1.6281,-.5714;4.1292,-2.5573,-.4018;-3.8926,-1.6884,-.5632;-3.831,-2.5538,-.9813;.904,.353,.2651; 1.3947905 0.6420744 0.4799541 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= 6.02D-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 -459.209289642359 -459.209289642 1 4.577447141409e+02 -1.607875890893e+03 4.254690868475e+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. PT42S Tue Jul 18 19:14:05 2023 -19.31393 -19.29329 -19.27234 -19.27223 -19.27128 -19.27127 -1.21925 -1.18069 -1.16736 -1.16511 -1.15445 -1.15174 -0.73238 -0.73049 -0.70299 -0.68875 -0.68834 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52027 -0.51404 -0.48518 -0.46993 -0.46942 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02362 0.02581 0.02977 0.03740 0.04287 0.05505 0.05794 0.06408 0.07948 0.09117 0.09536 0.10388 0.10850 0.11242 0.12767 0.13855 0.14982 0.15483 0.16068 0.17185 0.17657 0.18964 0.19742 0.20564 0.24505 0.35050 0.36025 0.36287 0.36843 0.37222 0.37975 0.38163 0.38406 0.44228 0.44431 0.46406 0.48918 0.51849 0.75382 0.78089 0.78329 0.78823 0.79353 0.82180 0.83712 0.83963 0.85278 0.86512 0.86564 0.86850 0.88509 0.89382 0.91441 0.92636 0.94696 0.95297 1.09583 1.09953 1.10438 1.12016 1.12028 1.14273 1.15357 1.15399 1.19629 1.21937 1.22519 1.24814 1.26063 1.26603 1.31635 1.32402 1.34791 1.36094 1.38149 1.39811 1.40742 1.45995 1.47604 1.49038 1.53187 1.56004 1.57458 1.59505 1.60150 1.79729 1.80466 1.82934 1.84348 1.84481 1.89365 1.89791 1.90278 1.93513 1.94770 1.96698 2.14687 2.15651 2.21136 2.21886 2.22733 2.23863 2.25966 2.26288 2.33026 2.33605 2.42187 2.42386 2.42521 2.55281 2.58157 2.58889 2.62100 2.62301 2.93160 2.93279 2.93317 2.97709 2.98383 2.99818 2.99990 3.00010 3.01328 3.01451 3.12136 3.13078 3.15434 3.16667 3.17600 3.18684 3.19866 3.53010 3.55048 3.55230 3.56957 3.57978 3.60175 3.70031 3.71689 3.71852 3.72586 3.73744 3.74459 3.75945 4.78012 4.79426 4.79520 4.80750 4.82284 4.86739 5.17345 5.17592 5.21538 5.21990 5.26918 5.46475 5.48100 5.48239 5.53811 5.54250 5.66667 5.74472 49.68519 49.71341 49.71702 49.74259 49.76962 49.78383 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 -0.714749 0.514276 0.538349 0.311982 0.487806 0.309419 -0.743859 0.488116 -0.624750 0.318594 0.309786 0.317893 -0.739643 0.308835 -0.623051 0.309443 -0.623019 0.311970 0.542602 1.00000 -0.0228 0.4961 -0.4025 0.6393 19.8240 -1.4254 -28.1883 -1.2425 -0.1077 1.2290 23.0872 1.8378 -24.9250 -1.2425 -0.1077 1.2290 1.7237 56.0071 6.6908 -11.1621 -106.9676 -45.4523 4.2033 4.4378 -26.2491 0.2417 -344.9269 -180.9712 -101.2998 -9.2546 -7.9857 -81.3818 -17.0712 -15.2027 -14.7590 -131.3968 -190.3986 -87.7021 115.8595 18.9644 16.0373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF90 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.237e-09 Dipole=-0.1804946,-0.0089334,0.1749313 Quadrupole=7.8196211,-3.0927502,-4.7268709,-2.0720564,9.653556,-13.3278966 PG=C01 [X(H13O6)] 0 -0.4902533101 -0.2695684231 0.3092702051 0 -1.3006034377 -0.7515267404 0.6365071055 0 -0.6030378885 0.1025249448 -0.6460871334 0 3.6952492432 -0.5774369084 3.1881987217 0 -1.0119833707 1.6197052079 -2.1443360026 0 -2.2068139949 3.6062037469 -2.7511796609 0 1.6725648902 -1.4907918468 0.6516353093 0 2.3865148206 -1.1480056243 1.2369788294 0 -2.5928780939 -1.5089296914 1.2461990163 0 -3.0433548176 -1.2280456187 2.0505422233 0 1.8156627265 -2.433742319 0.5263954981 0 -3.1856540158 -2.1115105658 0.7838025492 0 -0.83125807 0.6638167583 -1.9907274414 0 -0.4613821678 0.2962113911 -2.7991790025 0 3.6454968674 -0.5559267066 2.2266706405 0 4.486461888 -0.2072942972 1.912183766 0 -1.3673636523 3.2658953599 -2.4237231682 0 -0.7688005294 4.0174209388 -2.3579524723 0 0.3819581874 -0.7972318663 0.4558928814 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:-.4903,-.2696,.3093;-1.3006,-.7515,.6365;-.603,.1025,-.6461;3.6952,-.5774,3.1882;-1.012,1.6197,-2.1443;-2.2068,3.6062,-2.7512;1.6726,-1.4908,.6516;2.3865,-1.148,1.237;-2.5929,-1.5089,1.2462;-3.0434,-1.228,2.0505;1.8157,-2.4337,.5264;-3.1857,-2.1115,.7838;-.8313,.6638,-1.9907;-.4614,.2962,-2.7992;3.6455,-.5559,2.2267;4.4865,-.2073,1.9122;-1.3674,3.2659,-2.4237;-.7688,4.0174,-2.358;.382,-.7972,.4559; 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/ CONF90 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 30 265.4636637337 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) -0.0108634718 0.000000 0.998016 0.000000 1.031446 1.691464 0.000000 5.089346 5.612484 5.799946 0.000000 3.140341 3.665942 2.171134 7.444555 0.000000 5.228245 5.593519 4.390817 9.360204 2.396259 0.000000 2.507266 3.063735 3.066123 3.370404 4.969854 7.253144 0.000000 3.147712 3.756674 3.747958 2.417766 5.535639 7.720530 0.984812 0.000000 2.614361 1.617207 3.183865 6.646773 4.876814 6.503282 4.306720 4.992465 0.000000 3.235589 2.294286 3.872644 6.864863 5.461974 6.864860 4.926040 5.491063 0.963739 0.000000 3.169864 3.543034 3.695603 3.750188 5.617724 7.962648 0.961934 1.576046 4.561647 5.233238 0.000000 3.298957 2.329092 3.690047 7.448579 5.217357 6.793120 4.899495 5.672987 0.963482 1.550932 5.018293 0.000000 2.505490 3.020901 1.474853 6.989367 0.984876 3.335878 4.230077 4.904574 4.278063 4.980399 4.789256 4.576422 0.000000 3.159651 3.688629 2.166422 7.340949 1.575950 3.742310 4.433422 5.146538 4.915983 5.701731 4.867959 5.104561 0.962048 0.000000 4.567587 5.199114 5.170720 0.963055 6.747681 8.737955 2.692057 1.707361 6.386459 6.724842 3.124967 7.153065 6.270212 6.546126 0.000000 5.228853 5.950938 5.704713 1.546363 7.072919 9.004980 3.339815 2.398044 7.228751 7.599948 3.743080 7.985026 6.653548 6.850666 0.963156 0.000000 4.553908 5.050658 3.708247 8.479087 1.707130 0.963179 6.428458 6.853821 6.145663 6.559230 7.163849 6.520038 2.691785 3.127426 7.833343 8.070341 0.000000 5.056673 5.656188 4.276023 8.473503 2.419465 1.546483 6.734856 7.039970 6.845270 7.219650 7.524388 7.299014 3.374228 3.759865 7.837110 7.981232 0.963013 0.000000 1.029893 1.692845 1.730358 4.300198 3.813902 6.031360 1.478177 2.179767 3.159232 3.802798 2.176843 3.816112 3.097177 3.535864 3.720829 4.394970 5.278382 5.694107 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:-.0013,.6379,-.1348;-.0981,1.6274,-.222;-.8183,.1923,.3099;4.5507,-1.3412,-1.259;-2.7013,-.8872,.3605;-4.7928,-1.3754,-.7023;2.1888,-.1271,.8163;2.8296,-.668,.2999;-.2062,3.2271,-.4332;-.1582,3.6539,-1.296;2.6637,.2843,1.5447;-.5704,3.8718,.1832;-2.0312,-.4058,.8982;-2.0918,-.7231,1.8044;3.9405,-1.6281,-.5714;4.1292,-2.5573,-.4018;-3.8926,-1.6884,-.5632;-3.831,-2.5538,-.9813;.904,.353,.2651; 1.3947905 0.6420744 0.4799541 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= 6.02D-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 -459.209289642359 -459.209289642 1 4.577447141409e+02 -1.607875890893e+03 4.254690868475e+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. PT168.500S Tue Jul 18 19:14:29 2023 -19.31393 -19.29329 -19.27234 -19.27223 -19.27128 -19.27127 -1.21925 -1.18069 -1.16736 -1.16511 -1.15445 -1.15174 -0.73238 -0.73049 -0.70299 -0.68875 -0.68834 -0.68225 -0.68215 -0.59302 -0.56259 -0.56043 -0.53695 -0.52027 -0.51404 -0.48518 -0.46993 -0.46942 -0.46378 -0.46367 -0.12462 -0.10485 -0.10432 -0.07712 -0.06459 -0.03170 -0.02245 -0.01806 -0.01598 -0.01326 -0.00756 -0.00205 0.02362 0.02581 0.02977 0.03740 0.04287 0.05505 0.05794 0.06408 0.07948 0.09117 0.09536 0.10388 0.10850 0.11242 0.12767 0.13855 0.14982 0.15483 0.16068 0.17185 0.17657 0.18964 0.19742 0.20564 0.24505 0.35050 0.36025 0.36287 0.36843 0.37222 0.37975 0.38163 0.38406 0.44228 0.44431 0.46406 0.48918 0.51849 0.75382 0.78089 0.78329 0.78823 0.79353 0.82180 0.83712 0.83963 0.85278 0.86512 0.86564 0.86850 0.88509 0.89382 0.91441 0.92636 0.94696 0.95297 1.09583 1.09953 1.10438 1.12016 1.12028 1.14273 1.15357 1.15399 1.19629 1.21937 1.22519 1.24814 1.26063 1.26603 1.31635 1.32402 1.34791 1.36094 1.38149 1.39811 1.40742 1.45995 1.47604 1.49038 1.53187 1.56004 1.57458 1.59505 1.60150 1.79729 1.80466 1.82934 1.84348 1.84481 1.89365 1.89791 1.90278 1.93513 1.94770 1.96698 2.14687 2.15651 2.21136 2.21886 2.22733 2.23863 2.25966 2.26288 2.33026 2.33605 2.42187 2.42386 2.42521 2.55281 2.58157 2.58889 2.62100 2.62301 2.93160 2.93279 2.93317 2.97709 2.98383 2.99818 2.99990 3.00010 3.01328 3.01451 3.12136 3.13078 3.15434 3.16667 3.17600 3.18684 3.19866 3.53010 3.55048 3.55230 3.56957 3.57978 3.60175 3.70031 3.71689 3.71852 3.72586 3.73744 3.74459 3.75945 4.78012 4.79426 4.79520 4.80750 4.82284 4.86739 5.17345 5.17592 5.21538 5.21990 5.26918 5.46475 5.48100 5.48239 5.53811 5.54250 5.66667 5.74472 49.68519 49.71341 49.71702 49.74259 49.76962 49.78383 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 -0.714749 0.514276 0.538349 0.311982 0.487806 0.309419 -0.743859 0.488116 -0.624750 0.318594 0.309786 0.317893 -0.739643 0.308835 -0.623051 0.309443 -0.623019 0.311970 0.542602 1.00000 -0.0228 0.4961 -0.4025 0.6393 19.8240 -1.4254 -28.1883 -1.2425 -0.1077 1.2290 23.0872 1.8378 -24.9250 -1.2425 -0.1077 1.2290 1.7237 56.0071 6.6908 -11.1621 -106.9676 -45.4523 4.2033 4.4378 -26.2491 0.2417 -344.9269 -180.9712 -101.2998 -9.2546 -7.9857 -81.3818 -17.0712 -15.2027 -14.7590 -131.3968 -190.3986 -87.7021 115.8595 18.9644 16.0373 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF90 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2092896 RMSD=1.237e-09 Dipole=-0.1804946,-0.0089334,0.1749313 Quadrupole=7.8196211,-3.0927502,-4.7268709,-2.0720564,9.653556,-13.3278966 PG=C01 [X(H13O6)] 0 -0.4902533101 -0.2695684231 0.3092702051 0 -1.3006034377 -0.7515267404 0.6365071055 0 -0.6030378885 0.1025249448 -0.6460871334 0 3.6952492432 -0.5774369084 3.1881987217 0 -1.0119833707 1.6197052079 -2.1443360026 0 -2.2068139949 3.6062037469 -2.7511796609 0 1.6725648902 -1.4907918468 0.6516353093 0 2.3865148206 -1.1480056243 1.2369788294 0 -2.5928780939 -1.5089296914 1.2461990163 0 -3.0433548176 -1.2280456187 2.0505422233 0 1.8156627265 -2.433742319 0.5263954981 0 -3.1856540158 -2.1115105658 0.7838025492 0 -0.83125807 0.6638167583 -1.9907274414 0 -0.4613821678 0.2962113911 -2.7991790025 0 3.6454968674 -0.5559267066 2.2266706405 0 4.486461888 -0.2072942972 1.912183766 0 -1.3673636523 3.2658953599 -2.4237231682 0 -0.7688005294 4.0174209388 -2.3579524723 0 0.3819581874 -0.7972318663 0.4558928814 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:-.4903,-.2696,.3093;-1.3006,-.7515,.6365;-.603,.1025,-.6461;3.6952,-.5774,3.1882;-1.012,1.6197,-2.1443;-2.2068,3.6062,-2.7512;1.6726,-1.4908,.6516;2.3865,-1.148,1.237;-2.5929,-1.5089,1.2462;-3.0434,-1.228,2.0505;1.8157,-2.4337,.5264;-3.1857,-2.1115,.7838;-.8313,.6638,-1.9907;-.4614,.2962,-2.7992;3.6455,-.5559,2.2267;4.4865,-.2073,1.9122;-1.3674,3.2659,-2.4237;-.7688,4.0174,-2.358;.382,-.7972,.4559; 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/ CONF90 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 30 265.4636637337 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) -0.0108634718 0.000000 0.998016 0.000000 1.031446 1.691464 0.000000 5.089346 5.612484 5.799946 0.000000 3.140341 3.665942 2.171134 7.444555 0.000000 5.228245 5.593519 4.390817 9.360204 2.396259 0.000000 2.507266 3.063735 3.066123 3.370404 4.969854 7.253144 0.000000 3.147712 3.756674 3.747958 2.417766 5.535639 7.720530 0.984812 0.000000 2.614361 1.617207 3.183865 6.646773 4.876814 6.503282 4.306720 4.992465 0.000000 3.235589 2.294286 3.872644 6.864863 5.461974 6.864860 4.926040 5.491063 0.963739 0.000000 3.169864 3.543034 3.695603 3.750188 5.617724 7.962648 0.961934 1.576046 4.561647 5.233238 0.000000 3.298957 2.329092 3.690047 7.448579 5.217357 6.793120 4.899495 5.672987 0.963482 1.550932 5.018293 0.000000 2.505490 3.020901 1.474853 6.989367 0.984876 3.335878 4.230077 4.904574 4.278063 4.980399 4.789256 4.576422 0.000000 3.159651 3.688629 2.166422 7.340949 1.575950 3.742310 4.433422 5.146538 4.915983 5.701731 4.867959 5.104561 0.962048 0.000000 4.567587 5.199114 5.170720 0.963055 6.747681 8.737955 2.692057 1.707361 6.386459 6.724842 3.124967 7.153065 6.270212 6.546126 0.000000 5.228853 5.950938 5.704713 1.546363 7.072919 9.004980 3.339815 2.398044 7.228751 7.599948 3.743080 7.985026 6.653548 6.850666 0.963156 0.000000 4.553908 5.050658 3.708247 8.479087 1.707130 0.963179 6.428458 6.853821 6.145663 6.559230 7.163849 6.520038 2.691785 3.127426 7.833343 8.070341 0.000000 5.056673 5.656188 4.276023 8.473503 2.419465 1.546483 6.734856 7.039970 6.845270 7.219650 7.524388 7.299014 3.374228 3.759865 7.837110 7.981232 0.963013 0.000000 1.029893 1.692845 1.730358 4.300198 3.813902 6.031360 1.478177 2.179767 3.159232 3.802798 2.176843 3.816112 3.097177 3.535864 3.720829 4.394970 5.278382 5.694107 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:-.0013,.6379,-.1348;-.0981,1.6274,-.222;-.8183,.1923,.3099;4.5507,-1.3412,-1.259;-2.7013,-.8872,.3605;-4.7928,-1.3754,-.7023;2.1888,-.1271,.8163;2.8296,-.668,.2999;-.2062,3.2271,-.4332;-.1582,3.6539,-1.296;2.6637,.2843,1.5447;-.5704,3.8718,.1832;-2.0312,-.4058,.8982;-2.0918,-.7231,1.8044;3.9405,-1.6281,-.5714;4.1292,-2.5573,-.4018;-3.8926,-1.6884,-.5632;-3.831,-2.5538,-.9813;.904,.353,.2651; 1.3947905 0.6420744 0.4799541 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= 4.69D-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 -459.214949695271 -459.227383642147 -0.012433946876 -459.227428715811 -0.000045073664 -459.227460195229 -0.000031479418 -459.227468329201 -0.000008133971 -459.227468424250 -0.000000095049 -459.227468453555 -0.000000029305 -459.227468454028 -0.000000000473 -459.227468454042 -0.000000000015 -459.227468454 9 4.577002967596e+02 -1.607848910291e+03 4.254683448155e+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. PT340.200S Tue Jul 18 19:15:12 2023 -19.31501 -19.29341 -19.27223 -19.27215 -19.27214 -19.27205 -1.21975 -1.17999 -1.16699 -1.16448 -1.15381 -1.15130 -0.73263 -0.73078 -0.70210 -0.68869 -0.68828 -0.68099 -0.68091 -0.59361 -0.56300 -0.56078 -0.53791 -0.52079 -0.51574 -0.48645 -0.47181 -0.47119 -0.46474 -0.46465 -0.12614 -0.10561 -0.10524 -0.07796 -0.06574 -0.03373 -0.02405 -0.01990 -0.01766 -0.01372 -0.00858 -0.00289 0.02224 0.02464 0.02918 0.03624 0.04058 0.05229 0.05538 0.06222 0.07824 0.08983 0.09247 0.09978 0.10632 0.10843 0.12293 0.13322 0.14532 0.14635 0.15589 0.16582 0.17233 0.18390 0.19113 0.20033 0.23926 0.33611 0.34369 0.34855 0.35019 0.35412 0.36392 0.36661 0.36714 0.41566 0.42079 0.43398 0.45648 0.46190 0.47534 0.49189 0.49458 0.49842 0.50031 0.51192 0.53700 0.53742 0.57423 0.58389 0.60260 0.60959 0.61559 0.62084 0.63506 0.64748 0.65486 0.66178 0.67479 0.68114 0.72118 0.73255 0.74469 0.77048 0.77989 0.80418 0.80695 0.81435 0.82691 0.83406 0.84448 0.86366 0.86689 0.87315 0.88041 0.88423 0.89951 0.90609 0.90980 0.96009 0.96672 0.97377 0.98445 0.98783 0.99789 1.01021 1.01452 1.02521 1.03399 1.03780 1.05058 1.05547 1.06413 1.06775 1.07375 1.09627 1.12768 1.14226 1.15845 1.18322 1.20597 1.22483 1.22770 1.24656 1.25830 1.27744 1.31129 1.33215 1.34355 1.35100 1.36003 1.38371 1.39599 1.41204 1.41574 1.45548 1.47157 1.48998 1.50884 1.51724 1.54823 1.58118 1.60602 1.61491 1.62400 1.76235 1.78144 1.80614 2.06636 2.08306 2.08959 2.13474 2.15764 2.55063 2.55186 2.55394 2.59581 2.59785 2.60952 2.63387 2.64393 2.66516 2.73144 2.75491 2.78380 2.86026 2.90242 2.91158 2.91325 2.96498 2.97802 3.03050 3.04001 3.07799 3.09421 3.10644 3.11124 3.11289 3.13106 3.14498 3.14945 3.16405 3.17878 3.19070 3.20445 3.20731 3.21079 3.23536 3.25203 3.27396 3.28065 3.36055 3.36351 3.37969 3.43838 3.44735 3.53791 3.55265 3.55592 3.65304 3.65726 3.70448 3.78920 3.81180 3.81242 3.82377 3.83660 3.85766 3.87342 3.87508 3.88174 3.90352 3.94837 4.01998 4.03222 4.07631 4.08119 4.09943 4.14823 4.15944 4.23585 4.25048 4.42650 4.44249 4.44446 4.49043 4.52377 4.56889 4.62751 4.64961 4.64987 4.76649 4.77446 4.77896 4.79334 4.84758 4.84879 4.86562 4.89737 4.91304 4.96717 4.97736 4.98261 5.00947 5.05691 5.06165 5.07445 5.08932 5.09372 5.09549 5.09684 5.11616 5.15559 5.16786 5.19808 5.22364 5.26917 5.30259 5.31244 5.31802 5.32414 5.33009 5.33157 5.36581 5.37662 5.39419 5.42566 5.43831 5.44253 5.44541 5.44555 5.46195 5.55322 5.55453 5.61659 5.63019 5.64055 5.64222 5.66851 5.68090 5.71378 5.74695 6.54580 6.60414 6.77262 6.80272 6.82391 6.85681 6.87893 6.88034 6.88063 6.88134 6.89781 6.94217 6.96437 14.17726 14.18823 14.18886 14.19294 14.20067 14.20791 14.21093 14.21355 14.22019 14.22555 14.25308 14.25913 14.30693 14.33830 14.34366 14.36028 14.37317 14.41807 14.51545 14.53369 14.53502 14.54896 14.55250 14.68598 14.74503 14.92572 14.92881 14.93181 14.95512 14.95540 49.78811 49.83557 49.83755 49.84910 49.89677 49.92954 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 -0.747076 0.505961 0.569236 0.253627 0.454306 0.251845 -0.654786 0.453005 -0.496456 0.255009 0.239203 0.254626 -0.656012 0.239837 -0.497546 0.251792 -0.497532 0.253421 0.567540 1.00000 -0.0274 0.5283 -0.3952 0.6603 18.7195 -2.0633 -28.1830 -1.2359 -0.1350 1.1600 22.5617 1.7790 -24.3407 -1.2359 -0.1350 1.1600 1.1602 54.7222 6.7429 -10.5768 -103.5813 -43.9189 4.2333 4.5911 -25.3951 0.0529 -377.3267 -192.6370 -101.3809 -9.4631 -8.3425 -79.1760 -16.1943 -15.1936 -14.9989 -139.1458 -192.4251 -88.3883 111.8787 18.6580 15.9107 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-173 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF90 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.2274685 RMSD=3.347e-09 Dipole=-0.1904472,-0.0174109,0.1758191 Quadrupole=7.6537479,-3.0677723,-4.5859757,-2.0313664,9.4281983,-13.0144416 PG=C01 [X(H13O6)] 0 -0.4902533101 -0.2695684231 0.3092702051 0 -1.3006034377 -0.7515267404 0.6365071055 0 -0.6030378885 0.1025249448 -0.6460871334 0 3.6952492432 -0.5774369084 3.1881987217 0 -1.0119833707 1.6197052079 -2.1443360026 0 -2.2068139949 3.6062037469 -2.7511796609 0 1.6725648902 -1.4907918468 0.6516353093 0 2.3865148206 -1.1480056243 1.2369788294 0 -2.5928780939 -1.5089296914 1.2461990163 0 -3.0433548176 -1.2280456187 2.0505422233 0 1.8156627265 -2.433742319 0.5263954981 0 -3.1856540158 -2.1115105658 0.7838025492 0 -0.83125807 0.6638167583 -1.9907274414 0 -0.4613821678 0.2962113911 -2.7991790025 0 3.6454968674 -0.5559267066 2.2266706405 0 4.486461888 -0.2072942972 1.912183766 0 -1.3673636523 3.2658953599 -2.4237231682 0 -0.7688005294 4.0174209388 -2.3579524723 0 0.3819581874 -0.7972318663 0.4558928814