Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization acidity/ CONF1 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7072,-.0649,-.0262;-1.6306,-1.4715,.0052;-1.1562,.3853,-1.245;-3.0455,.316,.0715;-.9284,.5343,1.0685;-1.4875,.6384,1.8398;2.2514,.0416,1.3306;.1835,2.6084,-.8421;1.4816,-1.9564,.7854;1.7149,-.6024,-1.8687;.819,-.2503,-1.8708;2.8899,1.1396,.0174;2.1949,1.8168,.0533;1.6403,-1.3838,-1.2827;2.6127,.5621,-.7194;.4815,2.7392,.0606;-.0213,2.054,.5386;1.6947,-.5466,1.8817;.7997,-.2087,1.73;1.215,-2.5498,.0508;.2582,-2.4404,.0157; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141416/Gau-26864.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141416/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 -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 R19 R20 R21 R22 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 17 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.409 1.4113 1.3949 1.471 0.9583 1.8475 1.994 1.8269 0.9796 0.9596 1.7985 0.9812 0.9627 0.9795 1.8662 0.971 0.9764 1.9459 1.8218 0.9751 0.9686 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 4 1 1 1 6 6 17 12 18 11 11 14 7 7 13 12 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 7 9 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 18 20 14 15 15 13 15 15 16 13 17 17 9 19 19 14 21 21 108.4502 108.8585 111.1777 110.3647 107.8163 110.1566 109.538 112.4326 123.6371 115.3336 106.2017 88.6308 164.5452 164.2694 102.8389 102.7558 99.5535 98.1909 95.0398 103.7195 163.9286 101.8546 101.84 97.0564 101.2554 103.1523 93.9257 95.5996 103.2017 97.6148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 10 10 5 5 10 10 5 5 14 15 17 19 14 15 17 19 20 12 16 18 20 12 16 18 1 5 7 10 1 5 7 10 -1 -1 -1 -1 -2 -2 -2 -2 166.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.2746 177.4438 169.6533 186.0214 177.348 166.2584 177.4341 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 18 18 12 12 20 20 18 18 11 11 14 14 11 11 15 15 7 15 12 12 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 13 13 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 18 18 18 18 20 20 12 12 12 12 20 20 20 20 13 13 16 16 6 17 19 6 17 19 6 17 19 8 13 8 13 8 13 7 9 7 9 7 9 13 15 9 19 7 19 14 21 7 13 7 13 9 21 9 21 16 16 8 17 -90.0938 140.2855 36.1849 151.1548 21.5341 -82.5665 30.668 -98.9527 156.9467 -2.9466 -105.1799 -129.781 127.9857 122.2715 20.0382 93.9679 -7.4924 -136.3203 122.2194 -20.5341 -121.9944 56.3758 -48.2933 64.202 -32.5855 -69.8655 34.3876 48.9685 -50.2245 84.2942 -13.674 -20.0453 -118.0135 -91.6813 11.765 11.7191 115.1654 -53.6505 43.6169 -67.2326 36.4907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 666.3234152143 21 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= 286 RedAO= T EigKep= 2.55D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00577 0.00625 0.00816 0.00888 0.01126 0.01289 0.01476 0.01737 0.01907 0.02298 0.03483 0.03674 0.04204 0.04427 0.04592 0.04983 0.05183 0.05624 0.05938 0.06072 0.06400 0.06508 0.06590 0.07130 0.07525 0.08193 0.08383 0.08730 0.09336 0.09754 0.10266 0.10336 0.11322 0.12154 0.15317 0.17902 0.18543 0.24259 0.25956 0.27111 0.33401 0.41699 0.43955 0.45268 0.46877 0.48554 0.49080 0.50956 0.51784 0.51857 0.53917 0.54782 0.55320 0.55946 0.56151 0.79990 -2.02478467e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.68770 2.70092 2.65300 2.77949 1.81535 3.48553 3.61449 3.54373 1.85192 1.82225 3.50072 1.85416 1.83207 1.85294 3.54320 1.84153 1.85126 3.67289 3.52470 1.84999 1.84147 1.83235 1.88582 1.90807 1.93837 1.92581 1.87743 1.92782 1.90645 1.88660 2.08831 2.04927 1.94954 1.57037 2.84361 2.82231 1.79258 1.77843 1.77647 1.73468 1.66095 1.80557 2.82236 1.81147 1.76494 1.69465 1.79454 1.80120 1.66679 1.67759 1.79373 1.68513 2.85354 2.88891 3.10909 2.98009 3.26123 3.09732 2.85844 3.10294 -1.61124 2.42347 0.66610 2.61165 0.36317 -1.39419 0.50886 -1.73962 2.78620 0.02464 -1.79075 -2.12591 2.34188 2.13017 0.31477 1.59527 -0.20925 -2.40414 2.07453 -0.31705 -2.12156 1.02763 -0.79759 1.09771 -0.62804 -1.24021 0.59071 0.86174 -0.85148 1.43268 -0.29782 -0.39006 -2.12056 -1.59047 0.20572 0.19747 1.99365 -0.87637 0.82821 -1.16652 0.63712 -0.00004 -0.00007 0.00006 0.00006 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00006 0.00029 0.00002 -0.00057 -0.00014 -0.00074 0.00007 -0.00002 0.00048 -0.00003 0.00001 0.00004 -0.00153 -0.00002 0.00006 0.00009 -0.00042 0.00003 0.00006 -0.00000 0.00001 0.00007 -0.00004 0.00011 -0.00004 -0.00012 -0.00017 -0.00023 0.00014 -0.00056 0.00055 0.00025 0.00012 0.00030 0.00008 0.00067 0.00023 0.00026 0.00027 0.00008 -0.00033 -0.00036 0.00013 -0.00006 -0.00015 -0.00001 -0.00021 -0.00036 0.00001 -0.00014 0.00004 -0.00014 0.00019 -0.00019 0.00043 0.00033 0.00080 -0.00059 -0.00147 -0.00047 -0.00069 -0.00144 -0.00044 -0.00065 -0.00148 -0.00048 -0.00070 -0.00024 0.00006 0.00056 0.00086 -0.00002 0.00028 0.00017 0.00035 0.00086 0.00105 0.00038 0.00057 0.00243 0.00226 -0.00241 -0.00214 -0.00143 -0.00151 0.00154 0.00178 -0.00015 -0.00047 -0.00041 -0.00074 -0.00049 -0.00051 0.00022 0.00020 0.00152 0.00189 -0.00247 -0.00242 -0.00008 -0.00014 0.00014 0.00007 0.00000 0.00019 0.00004 0.00014 -0.00000 0.00002 -0.00013 0.00002 -0.00000 -0.00001 0.00020 0.00000 0.00001 0.00020 0.00029 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00003 -0.00001 0.00005 -0.00007 -0.00012 0.00014 -0.00013 -0.00013 0.00016 0.00011 0.00006 0.00004 0.00001 -0.00013 -0.00012 0.00001 0.00003 -0.00008 -0.00003 0.00022 -0.00005 0.00006 0.00001 -0.00000 -0.00005 0.00002 -0.00000 -0.00001 0.00002 0.00003 -0.00012 -0.00003 -0.00004 -0.00001 -0.00035 -0.00011 0.00013 0.00028 0.00011 0.00005 0.00020 0.00003 0.00007 0.00022 0.00005 0.00026 0.00006 0.00041 0.00021 0.00016 -0.00004 0.00012 0.00012 0.00000 -0.00000 -0.00006 -0.00006 0.00021 0.00029 -0.00027 -0.00022 0.00001 0.00000 0.00004 0.00004 -0.00006 -0.00008 -0.00003 -0.00004 0.00015 0.00015 0.00000 0.00000 0.00009 0.00012 0.00017 0.00017 -0.00013 -0.00015 0.00008 0.00036 0.00002 -0.00039 -0.00010 -0.00060 0.00006 -0.00000 0.00035 -0.00001 0.00001 0.00003 -0.00133 -0.00002 0.00007 0.00028 -0.00013 0.00003 0.00006 0.00000 0.00007 0.00007 -0.00006 0.00010 0.00001 -0.00018 -0.00029 -0.00009 0.00001 -0.00069 0.00071 0.00036 0.00018 0.00034 0.00010 0.00053 0.00011 0.00027 0.00030 -0.00000 -0.00036 -0.00014 0.00008 0.00000 -0.00014 -0.00001 -0.00026 -0.00034 0.00001 -0.00016 0.00006 -0.00011 0.00007 -0.00022 0.00039 0.00032 0.00046 -0.00069 -0.00134 -0.00019 -0.00057 -0.00139 -0.00024 -0.00062 -0.00141 -0.00026 -0.00065 0.00002 0.00013 0.00097 0.00107 0.00013 0.00023 0.00029 0.00047 0.00086 0.00105 0.00032 0.00051 0.00265 0.00255 -0.00268 -0.00236 -0.00141 -0.00151 0.00158 0.00182 -0.00021 -0.00055 -0.00044 -0.00078 -0.00034 -0.00036 0.00023 0.00021 0.00162 0.00200 -0.00231 -0.00225 2.68757 2.70077 2.65308 2.77985 1.81537 3.48515 3.61440 3.54313 1.85198 1.82224 3.50107 1.85415 1.83208 1.85297 3.54187 1.84151 1.85133 3.67318 3.52456 1.85002 1.84153 1.83235 1.88588 1.90814 1.93830 1.92591 1.87744 1.92763 1.90616 1.88650 2.08832 2.04858 1.95025 1.57073 2.84379 2.82265 1.79268 1.77896 1.77658 1.73495 1.66125 1.80556 2.82200 1.81133 1.76502 1.69466 1.79440 1.80119 1.66652 1.67724 1.79374 1.68497 2.85360 2.88880 3.10916 2.97987 3.26162 3.09764 2.85890 3.10225 -1.61258 2.42327 0.66553 2.61027 0.36293 -1.39482 0.50745 -1.73988 2.78556 0.02467 -1.79063 -2.12494 2.34295 2.13030 0.31500 1.59555 -0.20878 -2.40327 2.07558 -0.31672 -2.12106 1.03028 -0.79504 1.09503 -0.63040 -1.24162 0.58920 0.86332 -0.84966 1.43247 -0.29837 -0.39050 -2.12134 -1.59081 0.20536 0.19770 1.99386 -0.87475 0.83021 -1.16883 0.63487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.001597 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.724635e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 17 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4223 1.4293 1.4039 1.4708 0.9606 1.8445 1.9127 1.8753 0.98 0.9643 1.8525 0.9812 0.9695 0.9805 1.875 0.9745 0.9796 1.9436 1.8652 0.979 0.9745 0.9696 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 4 1 1 1 6 6 17 12 18 11 11 14 7 7 13 12 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 7 9 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 18 20 14 15 15 13 15 15 16 13 17 17 9 19 19 14 21 21 108.0493 109.3241 111.0602 110.341 107.569 110.4557 109.2316 108.0941 119.6514 117.4145 111.7005 89.9758 162.9269 161.7066 102.7074 101.8965 101.7841 99.39 95.1655 103.4513 161.7092 103.7896 101.1238 97.0964 102.8195 103.2012 95.4999 96.1186 102.7734 96.5506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 10 10 5 5 10 10 5 14 15 17 19 14 15 17 20 12 16 18 20 12 16 1 5 7 10 1 5 7 -1 -1 -1 -1 -2 -2 -2 163.4961 -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 = 0.0 165.5222 178.1378 170.7466 186.8545 177.4634 163.7767 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 18 18 12 12 20 20 18 18 11 11 14 14 11 11 15 15 7 15 12 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 13 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 18 18 18 18 20 20 12 12 12 12 20 20 20 20 13 13 16 6 17 19 6 17 19 6 17 19 8 13 8 13 8 13 7 9 7 9 7 9 13 15 9 19 7 19 14 21 7 13 7 13 9 21 9 21 16 16 8 -92.3172 138.8543 38.1647 149.6368 20.8084 -79.8813 29.1556 -99.6728 159.6376 1.4119 -102.6027 -121.8058 134.1797 122.0495 18.035 91.402 -11.9893 -137.747 118.8617 -18.1654 -121.5567 58.8788 -45.6987 62.8942 -35.9843 -71.0588 33.8453 49.3743 -48.7863 82.0866 -17.0639 -22.3485 -121.499 -91.1272 11.7866 11.3141 114.2279 -50.2122 47.4529 -66.8367 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220033656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7072,-.0649,-.0262;-1.6306,-1.4715,.0052;-1.1562,.3853,-1.245;-3.0455,.316,.0715;-.9284,.5343,1.0685;-1.4875,.6384,1.8398;2.2514,.0416,1.3306;.1834,2.6084,-.8421;1.4816,-1.9564,.7854;1.7149,-.6024,-1.8687;.819,-.2503,-1.8708;2.8899,1.1396,.0174;2.1949,1.8168,.0533;1.6404,-1.3838,-1.2827;2.6127,.5621,-.7194;.4816,2.7392,.0606;-.0213,2.054,.5386;1.6947,-.5466,1.8817;.7997,-.2087,1.73;1.215,-2.5498,.0508;.2582,-2.4404,.0157; 0.000000 1.409020 0.000000 1.411322 2.288201 0.000000 1.394860 2.280684 2.303820 0.000000 1.471014 2.376296 2.329405 2.350235 0.000000 2.006275 2.799679 3.112880 2.378776 0.958314 0.000000 4.186096 4.372263 4.285283 5.451448 3.228460 3.820289 0.000000 3.374490 4.544734 2.626622 4.064000 3.031269 3.723658 3.947859 0.000000 3.795383 3.244945 4.069872 5.115468 3.477306 4.081647 2.209519 5.017106 0.000000 3.923629 3.931879 3.099622 5.222028 4.111728 5.054513 3.307327 3.702482 2.988711 0.000000 3.133444 3.318320 2.167181 4.362024 3.508270 4.458462 3.519387 3.103862 3.225740 0.962663 0.000000 4.752483 5.220414 4.305003 5.992489 4.006300 4.767928 1.826890 3.197020 3.486835 2.823549 3.128187 0.000000 4.332880 5.044781 3.868383 5.451112 3.525700 4.259095 2.187665 2.339730 3.909170 3.126794 3.141320 0.971019 0.000000 3.811118 3.516511 3.309315 5.165324 3.975641 4.860337 3.038889 4.272483 2.151859 0.979543 1.518322 3.101435 3.512262 0.000000 4.419889 4.760917 3.809413 5.718502 3.966968 4.833916 2.145742 3.178591 3.144344 1.866226 2.280979 0.976366 1.531625 2.247021 0.000000 3.558286 4.711083 3.150779 4.279275 2.804550 3.384666 3.467299 0.959582 4.855277 4.050829 3.574995 2.891453 1.945861 4.488414 3.144780 0.000000 2.766124 3.912032 2.693276 3.519216 1.847536 2.418042 3.137263 1.501829 4.289885 3.983210 3.438125 3.095590 2.281069 4.230453 3.278144 0.975059 0.000000 3.930053 3.928682 4.332665 5.146904 2.951359 3.395904 0.979570 4.433599 1.798522 3.750855 3.864650 2.783307 3.029608 3.273727 2.972814 3.947695 3.392917 0.000000 3.064269 3.236687 3.609534 4.220406 1.994043 2.441504 1.526269 3.864117 2.100326 3.734023 3.601008 3.019787 2.976600 3.341209 3.143310 3.402650 2.685803 0.968586 0.000000 3.836673 3.043438 3.989527 5.134723 3.891200 4.546272 3.070407 5.335560 0.981242 2.779714 3.022759 4.051829 4.475135 1.821760 3.497205 5.339564 4.791816 2.755884 2.910767 0.000000 3.083499 2.122918 3.402160 4.303018 3.371279 3.981757 3.444203 5.121745 1.524260 3.008549 2.944489 4.443180 4.677172 2.170876 3.885748 5.184620 4.533427 3.021929 2.865761 0.963654 0.000000 BF3H11O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.7765,-.0517,.0191;1.7099,-1.4579,-.0412;1.231,.3688,1.2509;3.1112,.3411,-.0801;.9855,.5644,-1.0573;1.5381,.6888,-1.8302;-2.1925,.0537,-1.3073;-.1277,2.5899,.9041;-1.4042,-1.9495,-.8095;-1.6283,-.653,1.874;-.7349,-.2943,1.8771;-2.8295,1.1192,.0331;-2.1397,1.8022,.0065;-1.5523,-1.4214,1.2713;-2.5428,.5286,.7558;-.4332,2.7372,.0065;.0711,2.066,-.4893;-1.6355,-.5187,-1.8744;-.742,-.1774,-1.722;-1.1281,-2.5561,-.0893;-.1719,-2.4404,-.0587; 0.9936352 0.6710956 0.5552822 -24.50985 -24.50354 -24.50093 -19.00928 -18.99971 -18.99509 -18.99258 -18.98932 -18.98827 -6.71676 -1.06323 -1.02000 -1.01526 -0.90451 -0.89656 -0.88562 -0.88099 -0.88051 -0.86738 -0.44304 -0.41754 -0.40721 -0.40147 -0.39890 -0.39823 -0.39093 -0.36637 -0.36279 -0.31339 -0.29228 -0.28642 -0.28179 -0.28060 -0.27265 -0.27047 -0.26707 -0.25096 -0.24825 -0.23117 -0.22556 -0.20466 -0.19660 -0.19441 -0.19130 -0.18745 -0.18095 0.10088 0.12752 0.13904 0.14349 0.18997 0.19346 0.20284 0.20982 0.22541 0.24146 0.24365 0.25051 0.26028 0.26216 0.26946 0.28059 0.28707 0.29910 0.30789 0.31828 0.32165 0.32761 0.33356 0.33832 0.34208 0.35586 0.36304 0.36615 0.37543 0.37994 0.38848 0.39228 0.39580 0.39902 0.40399 0.40473 0.41211 0.41545 0.43617 0.43995 0.44917 0.45556 0.48701 0.49190 0.50704 0.51197 0.53012 0.55548 0.56186 0.58236 0.59670 0.60854 0.61931 0.62797 0.63306 0.65038 0.65683 0.66583 0.67930 0.68413 0.69825 0.70735 0.71066 0.73519 0.75525 0.76596 0.77532 0.78681 0.81090 0.89512 1.06512 1.08761 1.08906 1.09278 1.10276 1.11044 1.11772 1.13612 1.13910 1.15289 1.16741 1.18186 1.18790 1.19244 1.19842 1.21394 1.23447 1.24762 1.27051 1.29347 1.35860 1.37343 1.38796 1.39226 1.41620 1.42176 1.44539 1.45878 1.46765 1.48267 1.49096 1.49414 1.50581 1.51992 1.52412 1.53537 1.55049 1.55469 1.56729 1.57400 1.58221 1.60209 1.60799 1.61225 1.61811 1.64219 1.65856 1.66245 1.70107 1.71272 1.73263 1.77079 1.79885 1.81681 1.82979 1.87789 1.89038 1.90639 1.91798 1.95471 2.11729 2.16200 2.18301 2.21636 2.22228 2.24645 2.27495 2.31726 2.33810 2.38551 2.41619 2.42582 2.44635 2.48754 2.50593 2.53012 2.57135 2.68596 2.74699 2.77166 2.80673 2.80957 2.82368 2.84657 2.86032 2.89295 2.90676 2.92595 3.17499 3.21323 3.23576 3.24546 3.24740 3.25361 3.26221 3.27057 3.27494 3.28585 3.30324 3.34222 3.35246 3.46254 3.46841 3.48743 3.49672 3.51565 3.63759 3.79304 3.81277 3.85185 3.86541 3.90982 3.92333 3.93669 3.94488 3.95409 3.97056 3.97636 4.01246 4.01419 4.03085 4.04747 4.05392 4.06149 4.08166 4.10310 4.11147 4.23996 4.37943 4.39708 4.49534 4.78609 4.79720 5.13478 5.14943 5.15651 5.17250 5.21022 5.22063 5.43055 5.48986 5.50853 5.55428 5.57256 5.62015 5.68915 5.79021 5.79720 5.81004 5.84836 5.88826 6.43927 6.45603 6.46648 6.52111 6.54870 6.57613 6.58036 6.72894 6.73559 14.69791 50.01763 50.03551 50.04947 50.05384 50.06502 50.08969 66.96596 66.97971 66.98744 1-A. 1.8124 1.4031 -0.6921 2.3943 -97.5304 -82.8811 -70.6594 0.6818 -4.0377 1.0525 -13.8401 0.8092 13.0309 0.6818 -4.0377 1.0525 15.3698 -0.1271 -2.8220 24.9752 -8.4695 -5.5414 31.7993 14.5937 9.7504 -3.2206 -1577.4234 -1029.7180 -513.9896 43.7616 0.6657 -23.3763 21.4231 -18.7311 1.3502 -398.3789 -320.6539 -200.3793 -5.0311 -0.8583 -16.5908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5893,-.0442,-.0131;-1.4719,-1.4616,-.0034;-.9526,.4448,-1.1956;-2.948,.3095,-.0086;-.8993,.5513,1.1413;-1.5231,.653,1.8648;2.2247,.0423,1.353;.0991,2.5465,-.8534;1.4417,-2.0225,.7865;1.6584,-.5981,-1.87;.7562,-.2465,-1.8231;2.8744,1.1574,-.0076;2.1884,1.8491,.0125;1.6041,-1.4062,-1.3172;2.5896,.5753,-.7423;.456,2.7304,.0233;-.0156,2.0634,.5629;1.6539,-.5481,1.8877;.7603,-.1897,1.7372;1.1554,-2.5982,.0453;.1981,-2.447,.0139; 0.000000 1.422269 0.000000 1.429265 2.307665 0.000000 1.403908 2.305492 2.325670 0.000000 1.470844 2.385309 2.339939 2.361705 0.000000 2.004255 2.822082 3.120065 2.378644 0.960644 0.000000 4.052253 4.215029 4.093014 5.355552 3.172307 3.831553 0.000000 3.204462 4.388073 2.374953 3.873348 2.992741 3.688520 3.956881 0.000000 3.706799 3.070439 3.968526 5.033826 3.497259 4.136557 2.279860 5.036631 0.000000 3.781900 3.745503 2.891382 5.050486 4.114718 5.063160 3.334364 3.654223 3.022025 0.000000 2.969551 3.122812 1.947202 4.161980 3.487764 4.427665 3.510993 3.028658 3.230149 0.969489 0.000000 4.622673 5.074410 4.070080 5.883826 3.991068 4.806061 1.875259 3.216721 3.577047 2.833495 3.123098 0.000000 4.225655 4.935419 3.646564 5.362156 3.534425 4.316941 2.250010 2.366631 4.018244 3.132649 3.132431 0.974497 0.000000 3.708553 3.345258 3.158712 5.037532 4.017801 4.913669 3.100506 4.254805 2.198128 0.980534 1.523015 3.146533 3.564617 0.000000 4.287085 4.603330 3.573526 5.592305 3.964988 4.870002 2.192509 3.178156 3.225424 1.874981 2.281428 0.979644 1.534109 2.286466 0.000000 3.447171 4.614102 2.948556 4.177202 2.799135 3.409253 3.481619 0.964291 4.913657 4.013620 3.515829 2.885129 1.943611 4.497325 3.127766 0.000000 2.692689 3.855793 2.567196 3.464383 1.844464 2.440597 3.118957 1.500833 4.343809 3.975557 3.409445 3.081987 2.281696 4.265696 3.271893 0.978971 0.000000 3.792808 3.765781 4.157687 5.050559 2.878280 3.396473 0.979993 4.416672 1.852501 3.757976 3.829668 2.826745 3.090045 3.318153 3.009006 3.957109 3.370741 0.000000 2.933502 3.103183 3.455141 4.128916 1.912708 2.437229 1.531713 3.825590 2.174253 3.739655 3.560699 3.054308 3.028333 3.394264 3.174819 3.399532 2.656600 0.974466 0.000000 3.749674 2.863037 3.904325 5.029413 3.916944 4.588587 3.134662 5.328386 0.981179 2.814610 3.030007 4.130716 4.565883 1.865189 3.570515 5.374360 4.834275 2.801075 2.969753 0.000000 2.994875 1.939165 3.339101 4.182873 3.386042 3.999825 3.478106 5.069218 1.524338 3.016585 2.920257 4.489417 4.734747 2.198129 3.927489 5.183809 4.548755 3.039159 2.895034 0.969638 0.000000 BF3H11O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-.05,.0172;1.572,-1.4671,-.0032;1.0544,.4306,1.2034;3.0495,.3026,.0152;1.0009,.5547,-1.1326;1.6247,.6614,-1.8554;-2.1236,.05,-1.3478;.0043,2.5357,.8771;-1.3422,-2.0198,-.7969;-1.5575,-.6152,1.8702;-.655,-.264,1.8258;-2.7722,1.1553,.0212;-2.0856,1.8466,.0062;-1.5038,-1.4191,1.3113;-2.4878,.5674,.7514;-.3525,2.7265,.0018;.1185,2.0632,-.5428;-1.5532,-.5369,-1.887;-.6593,-.1804,-1.7339;-1.0562,-2.6013,-.0602;-.0989,-2.4511,-.0276; 0.9830611 0.7114896 0.5801139 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 7.13052690e-01 5.52033362e-01 -2.72275459e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001014688 0.001296982 0.002334301 0.004163861 -0.009248842 0.000904996 0.007046521 0.003173834 -0.006586868 -0.008753906 0.003286330 0.001099100 0.006007411 0.001401935 0.002197387 -0.002100118 0.000066416 0.001336096 0.001697725 0.001692367 0.000094487 -0.002307829 0.000045404 -0.003938581 0.000549943 -0.000077398 0.002344329 0.004006851 0.001391545 -0.000532009 -0.006089294 0.001836365 -0.000472919 0.002744947 -0.000822594 0.002036158 -0.001946695 0.003264698 0.000001713 -0.000148142 -0.002935148 0.000454350 -0.000347832 -0.000984089 -0.002971108 0.004421070 0.001836687 0.001049085 -0.003422378 -0.003955644 0.002033518 0.001778225 -0.002600108 0.001446183 -0.005095078 0.002194017 -0.000866445 0.002872888 -0.000933733 -0.002054813 -0.006092857 0.000070975 0.000091040 0.009248842 0.003185150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.059002153505 -783.059003135995 -0.000000982491 -783.059003118102 0.000000017894 -783.059003158524 -0.000000040422 -783.059003158629 -0.000000000105 -783.059003158662 -0.000000000034 -783.059003159 6 7.806860009413e+02 -3.218087545967e+03 9.815585294616e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT6656.900S Wed Jun 28 08:48:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.037515 -0.453152 -0.508949 -0.409898 -0.891851 0.271629 0.387352 0.249178 0.382415 -0.679392 0.279898 -0.752783 0.377079 0.379587 0.380387 -0.630937 0.377508 -0.735407 0.345243 -0.694157 0.288734 -1.00000 -24.51835 -24.51134 -24.50842 -19.00636 -19.00572 -18.98847 -18.98665 -18.98402 -18.98294 -6.72853 -1.06722 -1.02618 -1.02138 -0.90067 -0.88805 -0.88732 -0.87435 -0.87324 -0.86097 -0.45019 -0.41402 -0.40502 -0.39819 -0.39325 -0.39216 -0.38623 -0.36915 -0.36598 -0.31751 -0.29424 -0.29183 -0.28402 -0.27770 -0.27115 -0.26895 -0.26426 -0.25312 -0.24779 -0.23788 -0.23021 -0.20270 -0.19832 -0.19083 -0.18474 -0.18127 -0.17476 0.10021 0.12895 0.13978 0.14202 0.19295 0.19761 0.20700 0.21234 0.22754 0.24358 0.24806 0.25625 0.26323 0.26467 0.27190 0.28318 0.28871 0.30319 0.31166 0.31784 0.32317 0.33252 0.33619 0.33957 0.34305 0.35806 0.36143 0.36851 0.37449 0.37996 0.38829 0.39058 0.39337 0.39838 0.40541 0.40833 0.41135 0.42077 0.42977 0.43483 0.44374 0.45125 0.47814 0.49200 0.50296 0.51067 0.51983 0.56017 0.56366 0.57786 0.59815 0.60724 0.61895 0.62289 0.63898 0.65053 0.65662 0.66718 0.67934 0.68779 0.70270 0.70990 0.71217 0.73917 0.75464 0.76464 0.77532 0.78615 0.80625 0.89105 1.06677 1.08203 1.09137 1.09389 1.10727 1.11494 1.12477 1.13806 1.13966 1.15731 1.16762 1.18113 1.18487 1.19263 1.20269 1.21924 1.24110 1.25633 1.27191 1.29534 1.36657 1.38130 1.38569 1.39710 1.41866 1.42266 1.44660 1.46184 1.47849 1.48471 1.49547 1.50045 1.50834 1.51575 1.52958 1.53266 1.54226 1.55077 1.56181 1.56807 1.57587 1.59229 1.60139 1.61108 1.61517 1.64655 1.66624 1.67331 1.70773 1.71662 1.74166 1.78365 1.80846 1.82284 1.82718 1.88031 1.89619 1.91100 1.92515 1.95882 2.11047 2.15312 2.18171 2.20429 2.23531 2.29331 2.32245 2.33350 2.34565 2.37748 2.40053 2.41159 2.47318 2.48050 2.49160 2.52324 2.54875 2.68634 2.73455 2.76205 2.79701 2.80171 2.82283 2.83963 2.86513 2.89914 2.91061 2.92995 3.17038 3.22172 3.23459 3.24499 3.24919 3.25468 3.26500 3.27485 3.28298 3.28880 3.30562 3.33709 3.34629 3.46373 3.47227 3.48623 3.50045 3.51178 3.63057 3.79107 3.81018 3.84774 3.86802 3.90695 3.92135 3.93325 3.93882 3.95887 3.96853 3.97026 4.00245 4.01827 4.03196 4.04339 4.05620 4.05908 4.07690 4.08874 4.10206 4.22034 4.35442 4.36949 4.47519 4.77728 4.78499 5.14137 5.15652 5.16533 5.17875 5.20964 5.22790 5.42623 5.48393 5.51281 5.55342 5.57487 5.62131 5.68067 5.77774 5.79220 5.80079 5.83435 5.87928 6.44010 6.45431 6.46907 6.52320 6.54705 6.57541 6.60113 6.74009 6.76120 14.66615 50.01658 50.03990 50.05121 50.05573 50.06585 50.08525 66.95848 66.97670 66.98106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.024252 -0.453662 -0.511421 -0.394413 -0.886422 0.277528 0.371884 0.251985 0.366848 -0.678528 0.283844 -0.735203 0.362509 0.364679 0.373136 -0.621986 0.367826 -0.725284 0.352393 -0.680788 0.290823 -1.00000 1.00726044e+00 5.42525373e-01 -3.36581757e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5602 1.3790 -0.8555 3.0312 -94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847 -11.4124 -0.6925 12.1048 0.8995 -4.1787 0.6847 18.0695 1.1564 -2.3440 25.0695 -9.1793 -7.2701 32.4858 13.9729 8.7346 -2.5575 -1461.0231 -1055.7019 -521.9384 47.3030 -7.1715 -26.1064 19.4666 -17.6888 -0.7185 -380.0884 -299.1912 -203.0120 -5.5824 0.3253 -14.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0590032 8.377E-9 2.999E-5 -8.4853029,-0.5055848,8.9908877,-0.6387227,-3.1137578,-0.5780332 C01 [X(B1F3H11O6)] -1.0068449 0.5408127 0.3405577 0.000065041 -0.000071879 -0.000116622 -0.000005363 0.000037405 0.000009359 -0.000030005 -0.000012784 0.000057123 -0.000057281 0.000022456 0.000009832 0.000066639 0.000015784 0.000057068 -0.000026888 0.000018040 -0.000016204 -0.000024320 0.000041258 -0.000000735 -0.000013536 0.000005810 -0.000008537 -0.000011687 0.000036171 -0.000025961 0.000005884 0.000003602 -0.000002630 -0.000004615 0.000001216 -0.000003153 0.000017600 -0.000023087 0.000035892 0.000005848 0.000004631 -0.000024704 0.000004032 0.000010767 -0.000001531 -0.000007095 -0.000005763 -0.000021995 0.000016156 -0.000006968 0.000000516 -0.000021151 0.000005063 0.000016783 0.000029690 -0.000029531 0.000027532 -0.000008243 -0.000016729 -0.000012611 0.000006627 -0.000040592 0.000023351 -0.000007335 0.000005131 -0.000002771 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5893,-.0442,-.0131;-1.4719,-1.4616,-.0034;-.9526,.4448,-1.1956;-2.948,.3095,-.0086;-.8993,.5513,1.1413;-1.5231,.653,1.8648;2.2247,.0423,1.353;.0991,2.5465,-.8534;1.4417,-2.0225,.7865;1.6584,-.5981,-1.87;.7562,-.2465,-1.8231;2.8744,1.1574,-.0076;2.1884,1.8491,.0125;1.6041,-1.4062,-1.3172;2.5896,.5753,-.7423;.456,2.7304,.0233;-.0156,2.0634,.5629;1.6539,-.5481,1.8877;.7603,-.1897,1.7372;1.1554,-2.5982,.0453;.1981,-2.447,.0139; Gaussian 16 GINC-CIBELES2-201 LAMSABHI Optimization acidity/ CONF1 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5893,-.0442,-.0131;-1.4719,-1.4616,-.0034;-.9526,.4448,-1.1956;-2.948,.3095,-.0086;-.8993,.5513,1.1413;-1.5231,.653,1.8648;2.2247,.0423,1.353;.0991,2.5465,-.8534;1.4417,-2.0225,.7865;1.6584,-.5981,-1.87;.7562,-.2465,-1.8231;2.8744,1.1574,-.0076;2.1884,1.8491,.0125;1.6041,-1.4062,-1.3172;2.5896,.5753,-.7423;.456,2.7304,.0233;-.0156,2.0634,.5629;1.6539,-.5481,1.8877;.7603,-.1897,1.7372;1.1554,-2.5982,.0453;.1981,-2.447,.0139; Optimization acidity/ CONF1 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 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 17 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4223 1.4293 1.4039 1.4708 0.9606 1.8445 1.9127 1.8753 0.98 0.9643 1.8525 0.9812 0.9695 0.9805 1.875 0.9745 0.9796 1.9436 1.8652 0.979 0.9745 0.9696 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 2 3 3 4 1 1 1 6 6 17 12 18 11 11 14 7 7 13 12 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 7 9 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 18 20 14 15 15 13 15 15 16 13 17 17 9 19 19 14 21 21 108.0493 109.3241 111.0602 110.341 107.569 110.4557 109.2316 108.0941 119.6514 117.4145 111.7005 89.9758 162.9269 161.7066 102.7074 101.8965 101.7841 99.39 95.1655 103.4513 161.7092 103.7896 101.1238 97.0964 102.8195 103.2012 95.4999 96.1186 102.7734 96.5506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 10 10 5 5 10 10 5 5 14 15 17 19 14 15 17 19 20 12 16 18 20 12 16 18 1 5 7 10 1 5 7 10 -1 -1 -1 -1 -2 -2 -2 -2 163.4961 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 165.5222 178.1378 170.7466 186.8545 177.4634 163.7767 177.7856 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 18 18 12 12 20 20 18 18 11 11 14 14 11 11 15 15 7 15 12 12 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 13 13 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 18 18 18 18 20 20 12 12 12 12 20 20 20 20 13 13 16 16 6 17 19 6 17 19 6 17 19 8 13 8 13 8 13 7 9 7 9 7 9 13 15 9 19 7 19 14 21 7 13 7 13 9 21 9 21 16 16 8 17 -92.3172 138.8543 38.1647 149.6368 20.8084 -79.8813 29.1556 -99.6728 159.6376 1.4119 -102.6027 -121.8058 134.1797 122.0495 18.035 91.402 -11.9893 -137.747 118.8617 -18.1654 -121.5567 58.8788 -45.6987 62.8942 -35.9843 -71.0588 33.8453 49.3743 -48.7863 82.0866 -17.0639 -22.3485 -121.499 -91.1272 11.7866 11.3141 114.2279 -50.2122 47.4529 -66.8367 36.5042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00063 0.00088 0.00154 0.00334 0.00376 0.00414 0.00554 0.00614 0.00701 0.00799 0.00811 0.00863 0.00922 0.01044 0.01223 0.01294 0.01414 0.01549 0.01604 0.01763 0.01805 0.01903 0.02284 0.02542 0.02566 0.02865 0.03198 0.03526 0.04552 0.06134 0.06664 0.06935 0.07941 0.08189 0.08748 0.09149 0.09901 0.16783 0.18768 0.20381 0.26580 0.28187 0.35756 0.38203 0.41955 0.43550 0.44256 0.45906 0.47260 0.47807 0.47906 0.50466 0.50684 0.53299 0.54274 0.63101 Angle between quadratic step and forces= 76.97 degrees. 1 2 3 0.00123740 0.00000478 0.00000000 0.00000781 0.00000165 0.00000165 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.68770 2.70092 2.65300 2.77949 1.81535 3.48553 3.61449 3.54373 1.85192 1.82225 3.50072 1.85416 1.83207 1.85294 3.54320 1.84153 1.85126 3.67289 3.52470 1.84999 1.84147 1.83235 1.88582 1.90807 1.93837 1.92581 1.87743 1.92782 1.90645 1.88660 2.08831 2.04927 1.94954 1.57037 2.84361 2.82231 1.79258 1.77843 1.77647 1.73468 1.66095 1.80557 2.82236 1.81147 1.76494 1.69465 1.79454 1.80120 1.66679 1.67759 1.79373 1.68513 2.85354 2.88891 3.10909 2.98009 3.26123 3.09732 2.85844 3.10294 -1.61124 2.42347 0.66610 2.61165 0.36317 -1.39419 0.50886 -1.73962 2.78620 0.02464 -1.79075 -2.12591 2.34188 2.13017 0.31477 1.59527 -0.20925 -2.40414 2.07453 -0.31705 -2.12156 1.02763 -0.79759 1.09771 -0.62804 -1.24021 0.59071 0.86174 -0.85148 1.43268 -0.29782 -0.39006 -2.12056 -1.59047 0.20572 0.19747 1.99365 -0.87637 0.82821 -1.16652 0.63712 -0.00004 -0.00007 0.00006 0.00006 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00036 -0.00033 0.00037 0.00044 0.00002 -0.00088 0.00030 -0.00129 0.00009 0.00000 -0.00099 0.00007 0.00001 -0.00002 -0.00035 -0.00000 0.00005 0.00058 0.00075 0.00010 0.00001 -0.00001 0.00014 0.00015 -0.00003 -0.00004 0.00026 -0.00048 -0.00060 -0.00021 -0.00049 -0.00301 0.00281 0.00135 0.00135 0.00179 0.00001 -0.00002 -0.00074 0.00063 0.00106 -0.00019 -0.00074 0.00117 0.00007 -0.00039 -0.00028 -0.00013 -0.00020 -0.00060 -0.00012 0.00004 -0.00005 -0.00032 0.00051 -0.00185 0.00027 0.00033 0.00085 -0.00215 -0.00459 -0.00019 -0.00151 -0.00490 -0.00051 -0.00182 -0.00474 -0.00034 -0.00166 0.00173 0.00050 0.00499 0.00376 0.00162 0.00039 0.00118 0.00162 0.00363 0.00407 0.00126 0.00170 0.00769 0.00759 -0.00846 -0.00814 -0.00174 -0.00197 0.00322 0.00335 -0.00122 -0.00202 -0.00107 -0.00186 0.00079 0.00064 0.00069 0.00054 0.00445 0.00569 -0.00528 -0.00509 -0.00036 -0.00033 0.00037 0.00044 0.00002 -0.00088 0.00030 -0.00129 0.00009 0.00000 -0.00099 0.00007 0.00001 -0.00002 -0.00035 -0.00000 0.00005 0.00058 0.00075 0.00010 0.00001 -0.00001 0.00014 0.00015 -0.00003 -0.00004 0.00026 -0.00048 -0.00061 -0.00021 -0.00050 -0.00301 0.00281 0.00136 0.00134 0.00179 0.00001 -0.00002 -0.00074 0.00063 0.00106 -0.00019 -0.00074 0.00117 0.00007 -0.00039 -0.00028 -0.00013 -0.00019 -0.00060 -0.00012 0.00004 -0.00005 -0.00032 0.00051 -0.00185 0.00026 0.00033 0.00085 -0.00215 -0.00459 -0.00019 -0.00151 -0.00490 -0.00051 -0.00182 -0.00474 -0.00034 -0.00166 0.00173 0.00050 0.00498 0.00375 0.00162 0.00039 0.00118 0.00162 0.00363 0.00407 0.00126 0.00170 0.00769 0.00759 -0.00846 -0.00814 -0.00174 -0.00197 0.00322 0.00335 -0.00122 -0.00202 -0.00107 -0.00186 0.00079 0.00064 0.00069 0.00054 0.00445 0.00569 -0.00528 -0.00509 2.68734 2.70059 2.65337 2.77993 1.81538 3.48465 3.61479 3.54244 1.85200 1.82225 3.49973 1.85423 1.83208 1.85292 3.54285 1.84153 1.85131 3.67347 3.52544 1.85009 1.84148 1.83234 1.88596 1.90822 1.93833 1.92578 1.87770 1.92734 1.90584 1.88639 2.08781 2.04626 1.95235 1.57173 2.84496 2.82410 1.79259 1.77841 1.77573 1.73532 1.66201 1.80538 2.82162 1.81264 1.76502 1.69427 1.79426 1.80107 1.66659 1.67699 1.79362 1.68516 2.85349 2.88858 3.10960 2.97824 3.26149 3.09765 2.85929 3.10080 -1.61583 2.42327 0.66459 2.60675 0.36267 -1.39601 0.50412 -1.73996 2.78454 0.02637 -1.79025 -2.12093 2.34563 2.13179 0.31516 1.59644 -0.20763 -2.40051 2.07860 -0.31579 -2.11986 1.03532 -0.79000 1.08925 -0.63619 -1.24195 0.58874 0.86497 -0.84813 1.43146 -0.29984 -0.39112 -2.12242 -1.58968 0.20636 0.19816 1.99419 -0.87192 0.83390 -1.17180 0.63203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000014 0.007464 0.001240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.789378e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8065600058 21 21 21 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) -0.0225476000 0.000000 1.422269 0.000000 1.429265 2.307665 0.000000 1.403908 2.305492 2.325670 0.000000 1.470844 2.385309 2.339939 2.361705 0.000000 2.004255 2.822082 3.120065 2.378644 0.960644 0.000000 4.052253 4.215029 4.093014 5.355552 3.172307 3.831553 0.000000 3.204462 4.388073 2.374953 3.873348 2.992741 3.688520 3.956881 0.000000 3.706799 3.070439 3.968526 5.033826 3.497259 4.136557 2.279860 5.036631 0.000000 3.781900 3.745503 2.891382 5.050486 4.114718 5.063160 3.334364 3.654223 3.022025 0.000000 2.969551 3.122812 1.947202 4.161980 3.487764 4.427665 3.510993 3.028658 3.230149 0.969489 0.000000 4.622673 5.074410 4.070080 5.883826 3.991068 4.806061 1.875259 3.216721 3.577047 2.833495 3.123098 0.000000 4.225655 4.935419 3.646564 5.362156 3.534425 4.316941 2.250010 2.366631 4.018244 3.132649 3.132431 0.974497 0.000000 3.708553 3.345258 3.158712 5.037532 4.017801 4.913669 3.100506 4.254805 2.198128 0.980534 1.523015 3.146533 3.564617 0.000000 4.287085 4.603330 3.573526 5.592305 3.964988 4.870002 2.192509 3.178156 3.225424 1.874981 2.281428 0.979644 1.534109 2.286466 0.000000 3.447171 4.614102 2.948556 4.177202 2.799135 3.409253 3.481619 0.964291 4.913657 4.013620 3.515829 2.885129 1.943611 4.497325 3.127766 0.000000 2.692689 3.855793 2.567196 3.464383 1.844464 2.440597 3.118957 1.500833 4.343809 3.975557 3.409445 3.081987 2.281696 4.265696 3.271893 0.978971 0.000000 3.792808 3.765781 4.157687 5.050559 2.878280 3.396473 0.979993 4.416672 1.852501 3.757976 3.829668 2.826745 3.090045 3.318153 3.009006 3.957109 3.370741 0.000000 2.933502 3.103183 3.455141 4.128916 1.912708 2.437229 1.531713 3.825590 2.174253 3.739655 3.560699 3.054308 3.028333 3.394264 3.174819 3.399532 2.656600 0.974466 0.000000 3.749674 2.863037 3.904325 5.029413 3.916944 4.588587 3.134662 5.328386 0.981179 2.814610 3.030007 4.130716 4.565883 1.865189 3.570515 5.374360 4.834275 2.801075 2.969753 0.000000 2.994875 1.939165 3.339101 4.182873 3.386042 3.999825 3.478106 5.069218 1.524338 3.016585 2.920257 4.489417 4.734747 2.198129 3.927489 5.183809 4.548755 3.039159 2.895034 0.969638 0.000000 BF3H11O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-.05,.0172;1.572,-1.4671,-.0032;1.0544,.4306,1.2034;3.0495,.3026,.0152;1.0009,.5547,-1.1326;1.6247,.6614,-1.8554;-2.1236,.05,-1.3478;.0043,2.5357,.8771;-1.3422,-2.0198,-.7969;-1.5575,-.6152,1.8702;-.655,-.264,1.8258;-2.7722,1.1553,.0212;-2.0856,1.8466,.0062;-1.5038,-1.4191,1.3113;-2.4878,.5674,.7514;-.3525,2.7265,.0018;.1185,2.0632,-.5428;-1.5532,-.5369,-1.887;-.6593,-.1804,-1.7339;-1.0562,-2.6013,-.0602;-.0989,-2.4511,-.0276; 0.9830611 0.7114896 0.5801139 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= 286 RedAO= T EigKep= 2.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059003158668 -783.059003159 1 7.806859935590e+02 -3.218087526553e+03 9.815585174292e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. 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= 41041 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.38D+01 1.24D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 2.80D+00 2.10D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.85D-02 1.99D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 2.10D-04 1.47D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 4.17D-07 6.07D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 5.39D-10 1.87D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 5.22D-13 9.74D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 5.08D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.293 -0.401 70.462 -1.081 0.418 65.735 83.046 -0.123 81.609 -1.185 0.669 80.459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3549.700S Wed Jun 28 08:56:02 2023 -24.51835 -24.51134 -24.50842 -19.00636 -19.00572 -18.98847 -18.98665 -18.98402 -18.98294 -6.72853 -1.06722 -1.02618 -1.02138 -0.90067 -0.88805 -0.88732 -0.87435 -0.87324 -0.86097 -0.45019 -0.41402 -0.40502 -0.39819 -0.39325 -0.39216 -0.38623 -0.36915 -0.36598 -0.31751 -0.29424 -0.29183 -0.28402 -0.27770 -0.27115 -0.26895 -0.26426 -0.25312 -0.24779 -0.23788 -0.23021 -0.20270 -0.19832 -0.19083 -0.18474 -0.18127 -0.17476 0.10021 0.12895 0.13978 0.14202 0.19295 0.19761 0.20700 0.21234 0.22754 0.24358 0.24806 0.25625 0.26323 0.26467 0.27190 0.28318 0.28871 0.30319 0.31166 0.31784 0.32317 0.33252 0.33619 0.33957 0.34305 0.35806 0.36143 0.36851 0.37449 0.37996 0.38829 0.39058 0.39337 0.39838 0.40541 0.40833 0.41135 0.42077 0.42977 0.43483 0.44374 0.45125 0.47814 0.49200 0.50296 0.51067 0.51983 0.56017 0.56366 0.57786 0.59815 0.60724 0.61895 0.62289 0.63898 0.65053 0.65662 0.66718 0.67934 0.68779 0.70270 0.70990 0.71217 0.73917 0.75464 0.76464 0.77532 0.78615 0.80625 0.89105 1.06677 1.08203 1.09137 1.09389 1.10727 1.11494 1.12477 1.13806 1.13966 1.15731 1.16762 1.18113 1.18487 1.19263 1.20269 1.21924 1.24110 1.25633 1.27191 1.29534 1.36657 1.38130 1.38569 1.39710 1.41866 1.42266 1.44660 1.46184 1.47849 1.48471 1.49547 1.50045 1.50834 1.51575 1.52958 1.53266 1.54226 1.55077 1.56181 1.56807 1.57587 1.59229 1.60139 1.61108 1.61517 1.64655 1.66624 1.67331 1.70773 1.71662 1.74166 1.78365 1.80846 1.82284 1.82718 1.88031 1.89619 1.91100 1.92515 1.95882 2.11047 2.15312 2.18171 2.20429 2.23531 2.29331 2.32245 2.33350 2.34565 2.37748 2.40053 2.41159 2.47318 2.48050 2.49160 2.52324 2.54875 2.68634 2.73455 2.76205 2.79701 2.80171 2.82283 2.83963 2.86513 2.89914 2.91061 2.92995 3.17038 3.22172 3.23459 3.24499 3.24919 3.25468 3.26500 3.27485 3.28298 3.28880 3.30562 3.33709 3.34629 3.46373 3.47227 3.48623 3.50045 3.51178 3.63057 3.79107 3.81018 3.84774 3.86802 3.90695 3.92135 3.93325 3.93882 3.95887 3.96853 3.97026 4.00245 4.01827 4.03196 4.04339 4.05620 4.05908 4.07690 4.08874 4.10206 4.22034 4.35442 4.36949 4.47519 4.77728 4.78499 5.14137 5.15652 5.16533 5.17875 5.20964 5.22790 5.42623 5.48393 5.51281 5.55342 5.57487 5.62131 5.68067 5.77774 5.79220 5.80079 5.83435 5.87928 6.44010 6.45431 6.46907 6.52320 6.54705 6.57541 6.60113 6.74009 6.76120 14.66615 50.01658 50.03990 50.05121 50.05573 50.06585 50.08525 66.95848 66.97670 66.98106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.024252 -0.453662 -0.511421 -0.394413 -0.886422 0.277528 0.371884 0.251985 0.366848 -0.678528 0.283844 -0.735202 0.362509 0.364679 0.373136 -0.621986 0.367826 -0.725284 0.352393 -0.680787 0.290823 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.024252 -0.453662 -0.511421 -0.394413 -0.608894 -0.030005 0.000442 -0.002174 -0.001007 -0.023117 -1.00000 1.00726044e+00 5.42525125e-01 -3.36581132e-01 7.12934235e+01 -4.01246212e-01 7.04617968e+01 -1.08059106e+00 4.17582486e-01 6.57345180e+01 -5.3748 -2.4025 -0.0007 -0.0007 0.0004 6.5935 54.2982 61.4429 67.1606 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 52 53 54 55 56 57 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5893,-.0442,-.0131;-1.4719,-1.4616,-.0034;-.9526,.4448,-1.1956;-2.948,.3095,-.0086;-.8993,.5513,1.1413;-1.5231,.653,1.8648;2.2247,.0423,1.353;.0991,2.5465,-.8534;1.4417,-2.0225,.7865;1.6584,-.5981,-1.87;.7562,-.2465,-1.8231;2.8744,1.1574,-.0076;2.1884,1.8491,.0125;1.6041,-1.4062,-1.3172;2.5896,.5753,-.7423;.456,2.7304,.0233;-.0156,2.0634,.5629;1.6539,-.5481,1.8877;.7603,-.1897,1.7372;1.1554,-2.5982,.0453;.1981,-2.447,.0139; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF1 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 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8065600058 21 21 21 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) -0.0225476000 0.000000 1.422269 0.000000 1.429265 2.307665 0.000000 1.403908 2.305492 2.325670 0.000000 1.470844 2.385309 2.339939 2.361705 0.000000 2.004255 2.822082 3.120065 2.378644 0.960644 0.000000 4.052253 4.215029 4.093014 5.355552 3.172307 3.831553 0.000000 3.204462 4.388073 2.374953 3.873348 2.992741 3.688520 3.956881 0.000000 3.706799 3.070439 3.968526 5.033826 3.497259 4.136557 2.279860 5.036631 0.000000 3.781900 3.745503 2.891382 5.050486 4.114718 5.063160 3.334364 3.654223 3.022025 0.000000 2.969551 3.122812 1.947202 4.161980 3.487764 4.427665 3.510993 3.028658 3.230149 0.969489 0.000000 4.622673 5.074410 4.070080 5.883826 3.991068 4.806061 1.875259 3.216721 3.577047 2.833495 3.123098 0.000000 4.225655 4.935419 3.646564 5.362156 3.534425 4.316941 2.250010 2.366631 4.018244 3.132649 3.132431 0.974497 0.000000 3.708553 3.345258 3.158712 5.037532 4.017801 4.913669 3.100506 4.254805 2.198128 0.980534 1.523015 3.146533 3.564617 0.000000 4.287085 4.603330 3.573526 5.592305 3.964988 4.870002 2.192509 3.178156 3.225424 1.874981 2.281428 0.979644 1.534109 2.286466 0.000000 3.447171 4.614102 2.948556 4.177202 2.799135 3.409253 3.481619 0.964291 4.913657 4.013620 3.515829 2.885129 1.943611 4.497325 3.127766 0.000000 2.692689 3.855793 2.567196 3.464383 1.844464 2.440597 3.118957 1.500833 4.343809 3.975557 3.409445 3.081987 2.281696 4.265696 3.271893 0.978971 0.000000 3.792808 3.765781 4.157687 5.050559 2.878280 3.396473 0.979993 4.416672 1.852501 3.757976 3.829668 2.826745 3.090045 3.318153 3.009006 3.957109 3.370741 0.000000 2.933502 3.103183 3.455141 4.128916 1.912708 2.437229 1.531713 3.825590 2.174253 3.739655 3.560699 3.054308 3.028333 3.394264 3.174819 3.399532 2.656600 0.974466 0.000000 3.749674 2.863037 3.904325 5.029413 3.916944 4.588587 3.134662 5.328386 0.981179 2.814610 3.030007 4.130716 4.565883 1.865189 3.570515 5.374360 4.834275 2.801075 2.969753 0.000000 2.994875 1.939165 3.339101 4.182873 3.386042 3.999825 3.478106 5.069218 1.524338 3.016585 2.920257 4.489417 4.734747 2.198129 3.927489 5.183809 4.548755 3.039159 2.895034 0.969638 0.000000 BF3H11O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-.05,.0172;1.572,-1.4671,-.0032;1.0544,.4306,1.2034;3.0495,.3026,.0152;1.0009,.5547,-1.1326;1.6247,.6614,-1.8554;-2.1236,.05,-1.3478;.0043,2.5357,.8771;-1.3422,-2.0198,-.7969;-1.5575,-.6152,1.8702;-.655,-.264,1.8258;-2.7722,1.1553,.0212;-2.0856,1.8466,.0062;-1.5038,-1.4191,1.3113;-2.4878,.5674,.7514;-.3525,2.7265,.0018;.1185,2.0632,-.5428;-1.5532,-.5369,-1.887;-.6593,-.1804,-1.7339;-1.0562,-2.6013,-.0602;-.0989,-2.4511,-.0276; 0.9830611 0.7114896 0.5801139 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= 286 RedAO= T EigKep= 2.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059003158668 -783.059003159 1 7.806860039558e+02 -3.218087530398e+03 9.815585108776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT42.900S Wed Jun 28 08:56:07 2023 -24.51835 -24.51134 -24.50842 -19.00636 -19.00572 -18.98847 -18.98665 -18.98402 -18.98294 -6.72853 -1.06722 -1.02618 -1.02138 -0.90067 -0.88805 -0.88732 -0.87435 -0.87324 -0.86097 -0.45019 -0.41402 -0.40502 -0.39819 -0.39325 -0.39216 -0.38623 -0.36915 -0.36598 -0.31751 -0.29424 -0.29183 -0.28402 -0.27770 -0.27115 -0.26895 -0.26426 -0.25312 -0.24779 -0.23788 -0.23021 -0.20270 -0.19832 -0.19083 -0.18474 -0.18127 -0.17476 0.10021 0.12895 0.13978 0.14202 0.19295 0.19761 0.20700 0.21234 0.22754 0.24358 0.24806 0.25625 0.26323 0.26467 0.27190 0.28318 0.28871 0.30319 0.31166 0.31784 0.32317 0.33252 0.33619 0.33957 0.34305 0.35806 0.36143 0.36851 0.37449 0.37996 0.38829 0.39058 0.39337 0.39838 0.40541 0.40833 0.41135 0.42077 0.42977 0.43483 0.44374 0.45125 0.47814 0.49200 0.50296 0.51067 0.51983 0.56017 0.56366 0.57786 0.59815 0.60724 0.61895 0.62289 0.63898 0.65053 0.65662 0.66718 0.67934 0.68779 0.70270 0.70990 0.71217 0.73917 0.75464 0.76464 0.77532 0.78615 0.80625 0.89105 1.06677 1.08203 1.09137 1.09389 1.10727 1.11494 1.12477 1.13806 1.13965 1.15731 1.16762 1.18113 1.18487 1.19263 1.20269 1.21924 1.24110 1.25633 1.27191 1.29534 1.36657 1.38130 1.38569 1.39710 1.41866 1.42266 1.44660 1.46184 1.47849 1.48471 1.49547 1.50045 1.50834 1.51575 1.52958 1.53266 1.54226 1.55077 1.56181 1.56807 1.57587 1.59229 1.60139 1.61108 1.61517 1.64655 1.66624 1.67331 1.70773 1.71662 1.74166 1.78365 1.80846 1.82284 1.82718 1.88031 1.89619 1.91100 1.92515 1.95882 2.11047 2.15312 2.18171 2.20429 2.23531 2.29331 2.32245 2.33350 2.34565 2.37748 2.40053 2.41159 2.47318 2.48050 2.49160 2.52324 2.54875 2.68634 2.73455 2.76205 2.79701 2.80171 2.82283 2.83963 2.86513 2.89914 2.91061 2.92995 3.17038 3.22172 3.23459 3.24499 3.24919 3.25468 3.26500 3.27485 3.28298 3.28880 3.30562 3.33709 3.34629 3.46373 3.47227 3.48623 3.50045 3.51178 3.63057 3.79107 3.81018 3.84774 3.86802 3.90695 3.92135 3.93325 3.93882 3.95887 3.96853 3.97026 4.00245 4.01827 4.03196 4.04339 4.05620 4.05908 4.07690 4.08874 4.10206 4.22034 4.35442 4.36949 4.47519 4.77728 4.78499 5.14137 5.15652 5.16533 5.17875 5.20964 5.22790 5.42623 5.48393 5.51281 5.55342 5.57487 5.62131 5.68067 5.77774 5.79220 5.80079 5.83435 5.87928 6.44010 6.45431 6.46907 6.52320 6.54705 6.57541 6.60113 6.74009 6.76120 14.66615 50.01658 50.03990 50.05121 50.05573 50.06585 50.08525 66.95848 66.97670 66.98106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.024252 -0.453662 -0.511422 -0.394413 -0.886422 0.277528 0.371884 0.251985 0.366848 -0.678528 0.283844 -0.735203 0.362509 0.364679 0.373136 -0.621986 0.367826 -0.725284 0.352393 -0.680788 0.290823 -1.00000 2.5602 1.3790 -0.8555 3.0312 -94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847 -11.4124 -0.6925 12.1048 0.8995 -4.1787 0.6847 18.0694 1.1564 -2.3440 25.0695 -9.1793 -7.2701 32.4858 13.9729 8.7346 -2.5575 -1461.0231 -1055.7018 -521.9384 47.3030 -7.1715 -26.1064 19.4666 -17.6888 -0.7185 -380.0884 -299.1912 -203.0120 -5.5824 0.3253 -14.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0590032 RMSD=3.116e-09 Dipole=-1.006845,0.5408128,0.3405579 Quadrupole=-8.4853045,-0.5055853,8.9908897,-0.638723,-3.1137581,-0.5780346 PG=C01 [X(B1F3H11O6)] 0 -1.5893346071 -0.0441738917 -0.0131266932 0 -1.4719078571 -1.461553819 -0.003380924 0 -0.9526201202 0.4448105835 -1.1956191509 0 -2.947963293 0.3094702538 -0.0085930564 0 -0.8993185218 0.5512984323 1.1412876572 0 -1.5230506191 0.6530388652 1.8647817488 0 2.224732015 0.0423373246 1.3529507112 0 0.0991423537 2.5464954113 -0.853395987 0 1.4416848798 -2.0225368491 0.7864747884 0 1.6584497785 -0.5981038515 -1.8699583543 0 0.7561833597 -0.2465008942 -1.8230547434 0 2.8744469107 1.1573809972 -0.0076170629 0 2.188351659 1.8491265069 0.0125279246 0 1.6040542253 -1.406160315 -1.3172084492 0 2.5896314206 0.5752550592 -0.7422684598 0 0.4560376262 2.7303734044 0.0233434238 0 -0.0155688752 2.0634294266 0.5629327093 0 1.6538756805 -0.5480619995 1.8876820569 0 0.760269484 -0.1897276276 1.7371896898 0 1.1553591592 -2.5982482046 0.0453361587 0 0.1981070731 -2.4470058749 0.0138523236 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5893,-.0442,-.0131;-1.4719,-1.4616,-.0034;-.9526,.4448,-1.1956;-2.948,.3095,-.0086;-.8993,.5513,1.1413;-1.5231,.653,1.8648;2.2247,.0423,1.353;.0991,2.5465,-.8534;1.4417,-2.0225,.7865;1.6584,-.5981,-1.87;.7562,-.2465,-1.8231;2.8744,1.1574,-.0076;2.1884,1.8491,.0125;1.6041,-1.4062,-1.3172;2.5896,.5753,-.7423;.456,2.7304,.0233;-.0156,2.0634,.5629;1.6539,-.5481,1.8877;.7603,-.1897,1.7372;1.1554,-2.5982,.0453;.1981,-2.447,.0139; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF1 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 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 672.8065600058 21 21 21 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) -0.0225476000 0.000000 1.422269 0.000000 1.429265 2.307665 0.000000 1.403908 2.305492 2.325670 0.000000 1.470844 2.385309 2.339939 2.361705 0.000000 2.004255 2.822082 3.120065 2.378644 0.960644 0.000000 4.052253 4.215029 4.093014 5.355552 3.172307 3.831553 0.000000 3.204462 4.388073 2.374953 3.873348 2.992741 3.688520 3.956881 0.000000 3.706799 3.070439 3.968526 5.033826 3.497259 4.136557 2.279860 5.036631 0.000000 3.781900 3.745503 2.891382 5.050486 4.114718 5.063160 3.334364 3.654223 3.022025 0.000000 2.969551 3.122812 1.947202 4.161980 3.487764 4.427665 3.510993 3.028658 3.230149 0.969489 0.000000 4.622673 5.074410 4.070080 5.883826 3.991068 4.806061 1.875259 3.216721 3.577047 2.833495 3.123098 0.000000 4.225655 4.935419 3.646564 5.362156 3.534425 4.316941 2.250010 2.366631 4.018244 3.132649 3.132431 0.974497 0.000000 3.708553 3.345258 3.158712 5.037532 4.017801 4.913669 3.100506 4.254805 2.198128 0.980534 1.523015 3.146533 3.564617 0.000000 4.287085 4.603330 3.573526 5.592305 3.964988 4.870002 2.192509 3.178156 3.225424 1.874981 2.281428 0.979644 1.534109 2.286466 0.000000 3.447171 4.614102 2.948556 4.177202 2.799135 3.409253 3.481619 0.964291 4.913657 4.013620 3.515829 2.885129 1.943611 4.497325 3.127766 0.000000 2.692689 3.855793 2.567196 3.464383 1.844464 2.440597 3.118957 1.500833 4.343809 3.975557 3.409445 3.081987 2.281696 4.265696 3.271893 0.978971 0.000000 3.792808 3.765781 4.157687 5.050559 2.878280 3.396473 0.979993 4.416672 1.852501 3.757976 3.829668 2.826745 3.090045 3.318153 3.009006 3.957109 3.370741 0.000000 2.933502 3.103183 3.455141 4.128916 1.912708 2.437229 1.531713 3.825590 2.174253 3.739655 3.560699 3.054308 3.028333 3.394264 3.174819 3.399532 2.656600 0.974466 0.000000 3.749674 2.863037 3.904325 5.029413 3.916944 4.588587 3.134662 5.328386 0.981179 2.814610 3.030007 4.130716 4.565883 1.865189 3.570515 5.374360 4.834275 2.801075 2.969753 0.000000 2.994875 1.939165 3.339101 4.182873 3.386042 3.999825 3.478106 5.069218 1.524338 3.016585 2.920257 4.489417 4.734747 2.198129 3.927489 5.183809 4.548755 3.039159 2.895034 0.969638 0.000000 BF3H11O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-.05,.0172;1.572,-1.4671,-.0032;1.0544,.4306,1.2034;3.0495,.3026,.0152;1.0009,.5547,-1.1326;1.6247,.6614,-1.8554;-2.1236,.05,-1.3478;.0043,2.5357,.8771;-1.3422,-2.0198,-.7969;-1.5575,-.6152,1.8702;-.655,-.264,1.8258;-2.7722,1.1553,.0212;-2.0856,1.8466,.0062;-1.5038,-1.4191,1.3113;-2.4878,.5674,.7514;-.3525,2.7265,.0018;.1185,2.0632,-.5428;-1.5532,-.5369,-1.887;-.6593,-.1804,-1.7339;-1.0562,-2.6013,-.0602;-.0989,-2.4511,-.0276; 0.9830611 0.7114896 0.5801139 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= 286 RedAO= T EigKep= 2.53D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.059003158667 -783.059003159 1 7.806860039558e+02 -3.218087530398e+03 9.815585108776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT1057.800S Wed Jun 28 08:58:38 2023 -24.51835 -24.51134 -24.50842 -19.00636 -19.00572 -18.98847 -18.98665 -18.98402 -18.98294 -6.72853 -1.06722 -1.02618 -1.02138 -0.90067 -0.88805 -0.88732 -0.87435 -0.87324 -0.86097 -0.45019 -0.41402 -0.40502 -0.39819 -0.39325 -0.39216 -0.38623 -0.36915 -0.36598 -0.31751 -0.29424 -0.29183 -0.28402 -0.27770 -0.27115 -0.26895 -0.26426 -0.25312 -0.24779 -0.23788 -0.23021 -0.20270 -0.19832 -0.19083 -0.18474 -0.18127 -0.17476 0.10021 0.12895 0.13978 0.14202 0.19295 0.19761 0.20700 0.21234 0.22754 0.24358 0.24806 0.25625 0.26323 0.26467 0.27190 0.28318 0.28871 0.30319 0.31166 0.31784 0.32317 0.33252 0.33619 0.33957 0.34305 0.35806 0.36143 0.36851 0.37449 0.37996 0.38829 0.39058 0.39337 0.39838 0.40541 0.40833 0.41135 0.42077 0.42977 0.43483 0.44374 0.45125 0.47814 0.49200 0.50296 0.51067 0.51983 0.56017 0.56366 0.57786 0.59815 0.60724 0.61895 0.62289 0.63898 0.65053 0.65662 0.66718 0.67934 0.68779 0.70270 0.70990 0.71217 0.73917 0.75464 0.76464 0.77532 0.78615 0.80625 0.89105 1.06677 1.08203 1.09137 1.09389 1.10727 1.11494 1.12477 1.13806 1.13965 1.15731 1.16762 1.18113 1.18487 1.19263 1.20269 1.21924 1.24110 1.25633 1.27191 1.29534 1.36657 1.38130 1.38569 1.39710 1.41866 1.42266 1.44660 1.46184 1.47849 1.48471 1.49547 1.50045 1.50834 1.51575 1.52958 1.53266 1.54226 1.55077 1.56181 1.56807 1.57587 1.59229 1.60139 1.61108 1.61517 1.64655 1.66624 1.67331 1.70773 1.71662 1.74166 1.78365 1.80846 1.82284 1.82718 1.88031 1.89619 1.91100 1.92515 1.95882 2.11047 2.15312 2.18171 2.20429 2.23531 2.29331 2.32245 2.33350 2.34565 2.37748 2.40053 2.41159 2.47318 2.48050 2.49160 2.52324 2.54875 2.68634 2.73455 2.76205 2.79701 2.80171 2.82283 2.83963 2.86513 2.89914 2.91061 2.92995 3.17038 3.22172 3.23459 3.24499 3.24919 3.25468 3.26500 3.27485 3.28298 3.28880 3.30562 3.33709 3.34629 3.46373 3.47227 3.48623 3.50045 3.51178 3.63057 3.79107 3.81018 3.84774 3.86802 3.90695 3.92135 3.93325 3.93882 3.95887 3.96853 3.97026 4.00245 4.01827 4.03196 4.04339 4.05620 4.05908 4.07690 4.08874 4.10206 4.22034 4.35442 4.36949 4.47519 4.77728 4.78499 5.14137 5.15652 5.16533 5.17875 5.20964 5.22790 5.42623 5.48393 5.51281 5.55342 5.57487 5.62131 5.68067 5.77774 5.79220 5.80079 5.83435 5.87928 6.44010 6.45431 6.46907 6.52320 6.54705 6.57541 6.60113 6.74009 6.76120 14.66615 50.01658 50.03990 50.05121 50.05573 50.06585 50.08525 66.95848 66.97670 66.98106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.024252 -0.453662 -0.511422 -0.394413 -0.886422 0.277528 0.371884 0.251985 0.366848 -0.678528 0.283844 -0.735203 0.362509 0.364679 0.373136 -0.621986 0.367826 -0.725284 0.352393 -0.680788 0.290823 -1.00000 2.5602 1.3790 -0.8555 3.0312 -94.5810 -83.8611 -71.0638 0.8995 -4.1787 0.6847 -11.4124 -0.6925 12.1048 0.8995 -4.1787 0.6847 18.0694 1.1564 -2.3440 25.0695 -9.1793 -7.2701 32.4858 13.9729 8.7346 -2.5575 -1461.0231 -1055.7018 -521.9384 47.3030 -7.1715 -26.1064 19.4666 -17.6888 -0.7185 -380.0884 -299.1912 -203.0120 -5.5824 0.3253 -14.5060 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0590032 RMSD=3.116e-09 Dipole=-1.006845,0.5408128,0.3405579 Quadrupole=-8.4853045,-0.5055853,8.9908897,-0.638723,-3.1137581,-0.5780346 PG=C01 [X(B1F3H11O6)] 0 -1.5893346071 -0.0441738917 -0.0131266932 0 -1.4719078571 -1.461553819 -0.003380924 0 -0.9526201202 0.4448105835 -1.1956191509 0 -2.947963293 0.3094702538 -0.0085930564 0 -0.8993185218 0.5512984323 1.1412876572 0 -1.5230506191 0.6530388652 1.8647817488 0 2.224732015 0.0423373246 1.3529507112 0 0.0991423537 2.5464954113 -0.853395987 0 1.4416848798 -2.0225368491 0.7864747884 0 1.6584497785 -0.5981038515 -1.8699583543 0 0.7561833597 -0.2465008942 -1.8230547434 0 2.8744469107 1.1573809972 -0.0076170629 0 2.188351659 1.8491265069 0.0125279246 0 1.6040542253 -1.406160315 -1.3172084492 0 2.5896314206 0.5752550592 -0.7422684598 0 0.4560376262 2.7303734044 0.0233434238 0 -0.0155688752 2.0634294266 0.5629327093 0 1.6538756805 -0.5480619995 1.8876820569 0 0.760269484 -0.1897276276 1.7371896898 0 1.1553591592 -2.5982482046 0.0453361587 0 0.1981070731 -2.4470058749 0.0138523236 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5893,-.0442,-.0131;-1.4719,-1.4616,-.0034;-.9526,.4448,-1.1956;-2.948,.3095,-.0086;-.8993,.5513,1.1413;-1.5231,.653,1.8648;2.2247,.0423,1.353;.0991,2.5465,-.8534;1.4417,-2.0225,.7865;1.6584,-.5981,-1.87;.7562,-.2465,-1.8231;2.8744,1.1574,-.0076;2.1884,1.8491,.0125;1.6041,-1.4062,-1.3172;2.5896,.5753,-.7423;.456,2.7304,.0233;-.0156,2.0634,.5629;1.6539,-.5481,1.8877;.7603,-.1897,1.7372;1.1554,-2.5982,.0453;.1981,-2.447,.0139; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF1 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 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 672.8065600058 21 21 21 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) -0.0225476000 0.000000 1.422269 0.000000 1.429265 2.307665 0.000000 1.403908 2.305492 2.325670 0.000000 1.470844 2.385309 2.339939 2.361705 0.000000 2.004255 2.822082 3.120065 2.378644 0.960644 0.000000 4.052253 4.215029 4.093014 5.355552 3.172307 3.831553 0.000000 3.204462 4.388073 2.374953 3.873348 2.992741 3.688520 3.956881 0.000000 3.706799 3.070439 3.968526 5.033826 3.497259 4.136557 2.279860 5.036631 0.000000 3.781900 3.745503 2.891382 5.050486 4.114718 5.063160 3.334364 3.654223 3.022025 0.000000 2.969551 3.122812 1.947202 4.161980 3.487764 4.427665 3.510993 3.028658 3.230149 0.969489 0.000000 4.622673 5.074410 4.070080 5.883826 3.991068 4.806061 1.875259 3.216721 3.577047 2.833495 3.123098 0.000000 4.225655 4.935419 3.646564 5.362156 3.534425 4.316941 2.250010 2.366631 4.018244 3.132649 3.132431 0.974497 0.000000 3.708553 3.345258 3.158712 5.037532 4.017801 4.913669 3.100506 4.254805 2.198128 0.980534 1.523015 3.146533 3.564617 0.000000 4.287085 4.603330 3.573526 5.592305 3.964988 4.870002 2.192509 3.178156 3.225424 1.874981 2.281428 0.979644 1.534109 2.286466 0.000000 3.447171 4.614102 2.948556 4.177202 2.799135 3.409253 3.481619 0.964291 4.913657 4.013620 3.515829 2.885129 1.943611 4.497325 3.127766 0.000000 2.692689 3.855793 2.567196 3.464383 1.844464 2.440597 3.118957 1.500833 4.343809 3.975557 3.409445 3.081987 2.281696 4.265696 3.271893 0.978971 0.000000 3.792808 3.765781 4.157687 5.050559 2.878280 3.396473 0.979993 4.416672 1.852501 3.757976 3.829668 2.826745 3.090045 3.318153 3.009006 3.957109 3.370741 0.000000 2.933502 3.103183 3.455141 4.128916 1.912708 2.437229 1.531713 3.825590 2.174253 3.739655 3.560699 3.054308 3.028333 3.394264 3.174819 3.399532 2.656600 0.974466 0.000000 3.749674 2.863037 3.904325 5.029413 3.916944 4.588587 3.134662 5.328386 0.981179 2.814610 3.030007 4.130716 4.565883 1.865189 3.570515 5.374360 4.834275 2.801075 2.969753 0.000000 2.994875 1.939165 3.339101 4.182873 3.386042 3.999825 3.478106 5.069218 1.524338 3.016585 2.920257 4.489417 4.734747 2.198129 3.927489 5.183809 4.548755 3.039159 2.895034 0.969638 0.000000 BF3H11O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.6906,-.05,.0172;1.572,-1.4671,-.0032;1.0544,.4306,1.2034;3.0495,.3026,.0152;1.0009,.5547,-1.1326;1.6247,.6614,-1.8554;-2.1236,.05,-1.3478;.0043,2.5357,.8771;-1.3422,-2.0198,-.7969;-1.5575,-.6152,1.8702;-.655,-.264,1.8258;-2.7722,1.1553,.0212;-2.0856,1.8466,.0062;-1.5038,-1.4191,1.3113;-2.4878,.5674,.7514;-.3525,2.7265,.0018;.1185,2.0632,-.5428;-1.5532,-.5369,-1.887;-.6593,-.1804,-1.7339;-1.0562,-2.6013,-.0602;-.0989,-2.4511,-.0276; 0.9830611 0.7114896 0.5801139 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= 489 RedAO= T EigKep= 4.93D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.063217464190 -783.099296279021 -0.036078814831 -783.099505267525 -0.000208988504 -783.099862720487 -0.000357452962 -783.099885367508 -0.000022647021 -783.099886529694 -0.000001162186 -783.099886647503 -0.000000117810 -783.099886664607 -0.000000017104 -783.099886664733 -0.000000000126 -783.099886664820 -0.000000000088 -783.099886665 10 7.805533104186e+02 -3.218369024346e+03 9.819318148568e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1360.100S Wed Jun 28 09:01:29 2023 -24.51373 -24.50709 -24.50475 -19.00326 -19.00116 -18.98611 -18.98475 -18.98183 -18.98125 -6.71580 -1.06105 -1.02067 -1.01616 -0.89614 -0.88384 -0.88234 -0.87037 -0.86967 -0.85730 -0.44398 -0.40960 -0.40030 -0.39419 -0.38946 -0.38868 -0.38215 -0.36413 -0.36065 -0.31371 -0.29136 -0.28883 -0.28133 -0.27607 -0.26895 -0.26712 -0.26226 -0.25047 -0.24576 -0.23500 -0.22677 -0.19993 -0.19556 -0.18892 -0.18326 -0.17982 -0.17350 0.10097 0.12931 0.13948 0.14186 0.19201 0.19667 0.20539 0.21081 0.22410 0.24235 0.24649 0.25509 0.26018 0.26270 0.27022 0.27619 0.28221 0.30080 0.30178 0.31620 0.31979 0.32908 0.33049 0.33694 0.33915 0.35201 0.35819 0.36235 0.36731 0.37338 0.38207 0.38755 0.38914 0.39354 0.39508 0.39763 0.40344 0.40970 0.41609 0.41931 0.43628 0.44145 0.46371 0.47733 0.48401 0.50308 0.50954 0.52755 0.53585 0.54992 0.55631 0.56976 0.57282 0.59058 0.59140 0.60943 0.61847 0.63363 0.63545 0.64418 0.64753 0.66065 0.68382 0.68471 0.68860 0.70429 0.71535 0.72622 0.73354 0.74032 0.75509 0.76042 0.77460 0.78103 0.78708 0.79787 0.81739 0.82830 0.84134 0.85041 0.87051 0.88187 0.89200 0.91278 0.93262 0.94728 0.96089 0.98293 1.00731 1.00996 1.02628 1.04895 1.05163 1.05654 1.05904 1.06838 1.08082 1.09188 1.10056 1.11449 1.12142 1.12924 1.14199 1.14580 1.14802 1.16167 1.16783 1.17063 1.18101 1.19187 1.19837 1.20450 1.21825 1.22993 1.23565 1.25144 1.25547 1.25990 1.27029 1.28381 1.29429 1.30063 1.31599 1.32604 1.33720 1.34562 1.36023 1.38171 1.38472 1.39866 1.41292 1.41910 1.42370 1.44441 1.45069 1.46047 1.46232 1.47353 1.48415 1.48931 1.49923 1.51631 1.52050 1.53137 1.55202 1.55956 1.57921 1.58127 1.59928 1.60267 1.61826 1.63101 1.64325 1.64950 1.65756 1.67206 1.69671 1.70468 1.71921 1.75272 1.75884 1.77930 1.79201 1.80152 1.82621 1.84347 1.85213 1.86164 1.87256 1.90542 1.91441 1.93979 1.96727 2.02388 2.05305 2.08860 2.10213 2.13820 2.14662 2.16121 2.18828 2.20361 2.23667 2.25763 2.28129 2.30637 2.31819 2.34445 2.34744 2.37107 2.39652 2.40872 2.43282 2.49966 2.62331 2.63979 2.71432 2.78881 2.79547 2.82751 2.84498 2.86056 2.87072 2.88283 2.91312 2.91551 2.97975 2.98466 3.00775 3.03524 3.07437 3.11974 3.19400 3.25303 3.29004 3.31027 3.31925 3.34366 3.35507 3.37213 3.39953 3.41073 3.44078 3.47127 3.48047 3.48129 3.50481 3.51426 3.56161 3.57464 3.58055 3.59261 3.59943 3.61272 3.61871 3.62546 3.67546 3.68259 3.70027 3.70768 3.71325 3.72675 3.75623 3.90253 3.99575 4.03205 4.04291 4.05756 4.08452 4.11675 4.17023 4.21004 4.23954 4.25504 4.27784 4.28045 4.31678 4.32668 4.35140 4.36327 4.37407 4.39422 4.44900 4.47012 4.48091 4.51107 4.52207 4.74890 4.77762 4.78952 4.79733 4.81082 4.82834 4.83684 4.83963 4.84988 4.87706 4.89068 4.89856 4.90452 4.91451 4.94923 4.96017 4.98951 5.00527 5.01397 5.02844 5.05259 5.05819 5.08187 5.10579 5.12832 5.14437 5.14834 5.15111 5.15524 5.15973 5.17568 5.20781 5.25697 5.28214 5.31565 5.32858 5.33460 5.34272 5.36297 5.37937 5.38592 5.39876 5.40049 5.41204 5.43589 5.44443 5.46060 5.46457 5.47310 5.49052 5.50453 5.53137 5.54738 5.56285 5.56927 5.58762 5.59765 5.60618 5.63267 5.67418 5.72681 5.73070 5.73267 5.73831 5.75210 5.75758 5.77028 5.78677 5.81246 5.81808 5.85942 5.89258 5.91852 5.94020 5.95141 5.97171 5.99103 6.01463 6.07644 6.20321 6.54714 6.58508 6.61882 6.64108 6.67192 6.70767 6.78223 6.78773 6.78983 6.79279 6.80305 6.84624 6.85685 6.88137 6.90981 6.99157 7.01006 7.03851 7.07026 7.10026 7.10905 7.13671 7.14261 7.14792 7.16380 7.19715 7.21310 7.22299 7.23559 7.24802 7.26211 7.27595 7.36097 7.48046 7.49779 7.51593 7.55479 7.56528 7.79110 8.16192 8.18786 14.48828 14.49278 14.50436 14.50829 14.51065 14.51561 14.51851 14.52618 14.52852 14.54790 14.56256 14.57034 14.58529 14.58885 14.60041 14.60767 14.65229 14.69943 14.77936 14.78881 14.81223 14.82852 14.82996 14.83510 15.10886 15.22307 15.22569 15.23059 15.23135 15.23186 16.10468 19.47308 19.47768 19.49686 19.50149 19.50903 19.53046 19.54000 19.54552 19.57230 19.59113 19.64396 19.70168 19.70671 19.75804 19.77484 50.14826 50.17202 50.17779 50.18582 50.19549 50.29362 67.11410 67.19852 67.21317 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.287391 -0.513097 -0.449482 -0.559997 -0.914425 0.234288 0.356679 0.243842 0.350492 -0.658975 0.283468 -0.713396 0.338943 0.346159 0.357357 -0.632059 0.369860 -0.741781 0.385516 -0.671282 0.300501 -1.00000 2.2476 1.2984 -0.8220 2.7227 -93.2514 -82.8102 -70.4557 0.9614 -3.9325 0.5899 -11.0790 -0.6378 11.7167 0.9614 -3.9325 0.5899 14.6007 1.0225 -2.1737 23.2384 -9.4247 -7.0321 30.9993 13.3554 8.3988 -2.3628 -1443.9284 -1038.8442 -516.2988 44.6154 -5.5783 -24.4255 16.7443 -17.1384 0.3654 -376.1913 -295.6070 -203.1139 -6.0131 0.8135 -12.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-201 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0998867 RMSD=3.712e-09 Dipole=-0.8838744,0.50912,0.3271457 Quadrupole=-8.2375331,-0.4659225,8.7034556,-0.6863058,-2.9309792,-0.5051849 PG=C01 [X(B1F3H11O6)] 0 -1.5893346071 -0.0441738917 -0.0131266932 0 -1.4719078571 -1.461553819 -0.003380924 0 -0.9526201202 0.4448105835 -1.1956191509 0 -2.947963293 0.3094702538 -0.0085930564 0 -0.8993185218 0.5512984323 1.1412876572 0 -1.5230506191 0.6530388652 1.8647817488 0 2.224732015 0.0423373246 1.3529507112 0 0.0991423537 2.5464954113 -0.853395987 0 1.4416848798 -2.0225368491 0.7864747884 0 1.6584497785 -0.5981038515 -1.8699583543 0 0.7561833597 -0.2465008942 -1.8230547434 0 2.8744469107 1.1573809972 -0.0076170629 0 2.188351659 1.8491265069 0.0125279246 0 1.6040542253 -1.406160315 -1.3172084492 0 2.5896314206 0.5752550592 -0.7422684598 0 0.4560376262 2.7303734044 0.0233434238 0 -0.0155688752 2.0634294266 0.5629327093 0 1.6538756805 -0.5480619995 1.8876820569 0 0.760269484 -0.1897276276 1.7371896898 0 1.1553591592 -2.5982482046 0.0453361587 0 0.1981070731 -2.4470058749 0.0138523236