Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization acidity/ CONF4 water 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 scrf=(smd,Solvent=Water) 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:-1.8909,-.28,-.1701;-3.1412,-.9114,-.0709;-1.5647,-.1385,-1.536;-1.9973,1.017,.3762;-.8625,-1.0405,.5177;-1.2249,-1.7998,.9824;1.9556,-.1535,1.9459;1.078,1.5958,1.1305;3.7163,.0591,.6958;1.4023,.9412,-1.9393;.4915,.7924,-2.2141;1.6543,-1.5963,-.8629;1.65,-.7309,-1.3227;1.3096,1.4306,-1.0932;.8221,-1.5729,-.3633;.9712,2.2815,.4349;.0158,2.354,.3378;1.1154,.2345,2.2654;.4281,-.2515,1.7811;3.4036,-.7753,1.0606;2.8361,-1.1449,.3466; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141459/Gau-7985.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141459/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF4 water 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 8 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 6 15 19 18 20 16 18 20 11 13 14 13 15 21 16 17 19 21 1.4042 1.4115 1.4114 1.4523 0.9611 1.9741 1.9709 0.9791 1.8076 0.9825 1.7728 0.9629 0.9629 1.7993 0.9818 0.98 0.971 1.7502 1.7815 0.963 0.9711 0.9842 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 2 2 2 3 3 4 1 1 1 6 6 15 11 11 13 13 13 15 8 8 14 7 7 8 7 7 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 15 19 15 19 19 13 14 14 15 21 21 14 17 17 8 19 19 9 21 21 108.6158 108.5871 111.2023 107.4482 110.3126 110.5676 112.0613 122.2861 123.8938 108.9365 104.6698 80.5194 94.8442 103.5202 100.4237 102.4943 95.7056 102.5297 104.6711 103.4064 97.9301 96.5113 104.2575 92.8715 98.4866 91.2914 103.7629 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 18 16 10 10 5 5 12 18 16 10 10 5 5 12 7 8 13 14 15 19 21 7 8 13 14 15 19 21 20 18 12 16 12 18 20 20 18 12 16 12 18 20 3 1 1 1 7 10 8 3 1 1 1 7 10 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.6248 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 172.6279 170.2192 174.7921 176.1647 169.7485 171.008 175.3323 178.524 184.7632 182.1171 194.237 178.0081 179.2907 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 15 15 11 11 14 14 11 11 13 13 13 13 15 15 14 14 17 17 8 8 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 6 15 19 6 15 19 6 15 19 13 21 13 21 13 21 7 8 7 8 7 8 15 21 15 21 8 17 8 17 7 9 7 9 7 19 7 19 9 21 9 21 -4.8566 127.2306 -131.8311 -125.4336 6.6535 107.5918 115.8555 -112.0573 -11.119 35.3739 131.8177 170.9115 -92.6447 -87.6236 8.8202 -131.4631 -35.5627 96.3469 -167.7527 -10.1487 85.7517 -47.9294 -151.1358 56.1624 -47.044 99.2615 -6.3162 2.4346 -103.143 85.7874 -12.1213 -17.6779 -115.5866 47.3974 -56.9961 147.7996 43.4061 24.5252 -79.1727 117.6509 13.9529 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 448 296 658.4410061317 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= 2.06D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 50 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00002 0.00023 0.00119 0.00281 0.00314 0.00346 0.00600 0.00657 0.00933 0.01206 0.01363 0.01470 0.01944 0.02150 0.02632 0.03177 0.03375 0.04424 0.04475 0.04978 0.05055 0.05699 0.05871 0.06030 0.06364 0.06516 0.07071 0.07109 0.07516 0.08001 0.08257 0.08666 0.09065 0.09490 0.09645 0.10520 0.12790 0.18485 0.22811 0.26491 0.29390 0.38128 0.40076 0.43207 0.45415 0.47899 0.48478 0.49274 0.49971 0.51982 0.53176 0.54340 0.55159 0.55647 0.56823 0.60122 -6.99011144e-06 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 A39 A40 A41 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 2.67216 2.70864 2.70300 2.73456 1.82092 3.51428 3.49153 1.84934 3.51267 1.85711 3.44903 1.82370 1.83480 3.56311 1.85374 1.84960 1.85056 3.33221 3.50388 1.83394 1.85016 1.86502 1.89205 1.89775 1.94762 1.86124 1.93410 1.92846 1.94661 2.03349 2.13650 1.91250 1.95286 1.41886 1.54059 1.79675 1.72313 1.78598 1.81353 1.79740 1.81399 1.78327 1.59674 1.81269 1.82152 1.59372 1.90157 1.54562 1.83277 2.96514 2.90282 2.82526 2.93744 3.06789 3.02080 3.02404 3.15230 3.17962 3.17442 3.19108 3.29963 3.13526 3.04078 0.08857 2.30208 -2.29368 -2.02177 0.19175 1.87917 2.20228 -1.86740 -0.17998 0.58333 2.42878 2.84193 -1.59581 -1.52957 0.31588 -2.32963 -0.52094 1.54540 -2.92910 -0.32291 1.48578 -0.69721 -2.50789 1.08949 -0.72119 1.59797 -0.18093 0.04547 -1.73343 1.39064 -0.48925 -0.45049 -2.33038 0.81330 -1.00190 2.42363 0.60843 0.63110 -1.18745 2.25515 0.43660 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00000 0.00002 0.00004 0.00000 -0.00010 0.00007 0.00002 -0.00019 -0.00002 0.00061 0.00000 0.00000 -0.00024 0.00003 -0.00000 0.00001 -0.00005 -0.00043 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00004 -0.00008 -0.00004 -0.00039 0.00013 -0.00021 0.00029 0.00017 -0.00001 -0.00003 0.00002 -0.00000 -0.00007 0.00007 0.00040 -0.00002 0.00022 -0.00050 -0.00000 -0.00015 -0.00016 0.00018 0.00004 -0.00012 -0.00024 0.00016 -0.00015 -0.00007 0.00002 0.00010 -0.00026 0.00009 0.00035 -0.00006 -0.00020 0.00003 -0.00007 0.00066 0.00002 0.00004 0.00062 -0.00002 -0.00000 0.00063 -0.00001 0.00001 -0.00016 -0.00021 -0.00072 -0.00077 -0.00034 -0.00039 0.00044 -0.00011 -0.00009 -0.00063 0.00009 -0.00046 0.00003 -0.00004 0.00001 -0.00006 0.00031 0.00028 0.00034 0.00031 0.00059 0.00069 0.00057 0.00067 -0.00009 -0.00003 0.00012 0.00019 0.00003 -0.00007 -0.00024 -0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 0.00002 0.00004 0.00000 -0.00010 0.00007 0.00002 -0.00019 -0.00002 0.00061 0.00000 0.00000 -0.00024 0.00003 -0.00000 0.00001 -0.00005 -0.00043 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00004 -0.00008 -0.00003 -0.00039 0.00013 -0.00020 0.00029 0.00016 -0.00001 -0.00003 0.00002 -0.00001 -0.00007 0.00007 0.00040 -0.00002 0.00022 -0.00050 0.00000 -0.00015 -0.00016 0.00018 0.00004 -0.00012 -0.00024 0.00016 -0.00016 -0.00007 0.00002 0.00010 -0.00026 0.00009 0.00035 -0.00006 -0.00020 0.00003 -0.00007 0.00066 0.00002 0.00004 0.00062 -0.00002 -0.00000 0.00063 -0.00001 0.00001 -0.00016 -0.00020 -0.00072 -0.00077 -0.00034 -0.00039 0.00044 -0.00011 -0.00008 -0.00063 0.00009 -0.00046 0.00003 -0.00005 0.00001 -0.00006 0.00031 0.00028 0.00034 0.00031 0.00058 0.00069 0.00057 0.00067 -0.00010 -0.00003 0.00012 0.00019 0.00003 -0.00007 -0.00024 -0.00034 2.67211 2.70864 2.70302 2.73461 1.82092 3.51419 3.49159 1.84936 3.51248 1.85709 3.44963 1.82371 1.83480 3.56287 1.85377 1.84960 1.85057 3.33216 3.50346 1.83395 1.85017 1.86502 1.89206 1.89778 1.94761 1.86126 1.93414 1.92838 1.94658 2.03310 2.13664 1.91230 1.95315 1.41903 1.54058 1.79672 1.72315 1.78598 1.81346 1.79747 1.81439 1.78325 1.59696 1.81219 1.82152 1.59357 1.90141 1.54580 1.83282 2.96502 2.90258 2.82541 2.93728 3.06782 3.02082 3.02415 3.15204 3.17971 3.17477 3.19102 3.29944 3.13529 3.04072 0.08923 2.30210 -2.29364 -2.02114 0.19172 1.87916 2.20291 -1.86741 -0.17997 0.58317 2.42857 2.84121 -1.59658 -1.52991 0.31549 -2.32919 -0.52105 1.54531 -2.92973 -0.32283 1.48532 -0.69718 -2.50794 1.08951 -0.72125 1.59828 -0.18065 0.04581 -1.73312 1.39123 -0.48856 -0.44992 -2.32971 0.81320 -1.00193 2.42375 0.60862 0.63113 -1.18752 2.25491 0.43627 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000014 0.001664 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.776641e-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 8 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 6 15 19 18 20 16 18 20 11 13 14 13 15 21 16 17 19 21 1.414 1.4334 1.4304 1.4471 0.9636 1.8597 1.8476 0.9786 1.8588 0.9827 1.8251 0.9651 0.9709 1.8855 0.981 0.9788 0.9793 1.7633 1.8542 0.9705 0.9791 0.9869 -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 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 2 2 2 3 3 4 1 1 1 6 6 15 11 11 13 13 13 15 8 8 14 7 7 8 7 7 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 15 19 15 19 19 13 14 14 15 21 21 14 17 17 8 19 19 9 21 21 108.4063 108.7333 111.5902 106.6415 110.8159 110.4926 111.5324 116.5102 122.4127 109.5782 111.8904 81.2948 88.2691 102.946 98.7282 102.3292 103.9077 102.9833 103.9338 102.1739 91.4863 103.8597 104.3654 91.3135 108.9517 88.5574 105.0101 -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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 18 16 10 10 5 5 12 18 16 10 10 5 5 7 8 13 14 15 19 21 7 8 13 14 15 19 20 18 12 16 12 18 20 20 18 12 16 12 18 3 1 1 1 7 10 8 3 1 1 1 7 10 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.8898 -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 = 0.0 166.3194 161.8752 168.3029 175.7771 173.0792 173.2648 180.6135 182.1786 181.8806 182.8352 189.0551 179.637 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 15 15 11 11 14 14 11 11 13 13 13 13 15 15 14 14 17 17 8 8 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 6 15 19 6 15 19 6 15 19 13 21 13 21 13 21 7 8 7 8 7 8 15 21 15 21 8 17 8 17 7 9 7 9 7 19 7 19 9 21 9 5.0746 131.8995 -131.4184 -115.8387 10.9862 107.6683 126.1811 -106.994 -10.3119 33.4223 139.1586 162.8308 -91.4329 -87.6377 18.0986 -133.4781 -29.8476 88.5447 -167.8248 -18.5015 85.129 -39.9472 -143.6918 62.4234 -41.3212 91.557 -10.3665 2.6053 -99.3182 79.678 -28.0317 -25.8112 -133.5209 46.5986 -57.4049 138.8638 34.8603 36.1594 -68.0359 129.2107 -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) -0.0215815776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-1.8909,-.28,-.1701;-3.1412,-.9114,-.0709;-1.5647,-.1385,-1.536;-1.9973,1.017,.3762;-.8625,-1.0405,.5177;-1.2249,-1.7998,.9824;1.9556,-.1535,1.9459;1.078,1.5958,1.1305;3.7163,.0591,.6958;1.4023,.9412,-1.9393;.4915,.7924,-2.2141;1.6543,-1.5963,-.8629;1.65,-.7309,-1.3227;1.3096,1.4306,-1.0932;.8221,-1.5729,-.3633;.9712,2.2815,.4349;.0158,2.354,.3378;1.1154,.2345,2.2654;.4281,-.2515,1.7811;3.4036,-.7753,1.0606;2.8361,-1.1449,.3466; 0.000000 1.404224 0.000000 1.411452 2.286795 0.000000 1.411377 2.286322 2.275700 0.000000 1.452262 2.357114 2.350404 2.353977 0.000000 2.020231 2.360299 3.036046 2.982967 0.961119 0.000000 4.391893 5.533505 4.951353 4.411240 3.281466 3.708656 0.000000 3.744979 5.052921 4.135435 3.218953 3.330383 4.105550 2.120140 0.000000 5.683820 6.968225 5.736630 5.802175 4.712357 5.287095 2.169834 3.084005 0.000000 3.932707 5.250341 3.182899 4.113886 3.884942 4.790707 4.074187 3.155480 3.616180 0.000000 3.317233 4.548967 2.356746 3.599216 3.557468 4.459036 4.510400 3.489376 4.405080 0.962852 0.000000 3.844619 4.908518 3.597235 4.658219 2.923878 3.425832 3.172078 3.807316 3.069543 2.767883 2.980582 0.000000 3.750970 4.955353 3.275745 4.386814 3.129760 3.836801 3.333250 3.429124 2.994696 1.799280 2.111182 0.980018 0.000000 3.744569 5.132286 3.304493 3.642258 3.663258 4.600786 3.487493 2.241810 3.297539 0.981799 1.527425 3.055193 2.200127 0.000000 3.011481 4.028748 3.021461 3.899129 1.974133 2.460168 2.938053 3.512534 3.487413 3.023412 3.021492 0.970965 1.521491 3.129150 0.000000 3.888298 5.230921 4.021349 3.227113 3.795382 4.666817 3.030036 0.982533 3.541607 2.760249 3.076482 4.145915 3.553094 1.781490 3.939018 0.000000 3.291162 4.560391 3.495950 2.416968 3.510960 4.382804 3.554761 1.526958 4.369092 3.017196 3.029401 4.442071 3.865846 2.138823 4.069725 0.963045 0.000000 3.903077 4.989024 4.666100 3.724258 2.931217 3.355767 0.979059 1.772792 3.042949 4.273323 4.557047 3.664541 3.753995 3.570557 3.203586 2.749887 3.068777 0.000000 3.030835 4.075066 3.871351 3.076606 1.970925 2.401613 1.539421 2.063551 3.476579 4.026502 4.129837 3.209840 3.369949 3.445023 2.549508 2.919437 3.006986 0.971066 0.000000 5.458193 6.643359 5.641963 5.731555 4.308669 4.741196 1.807582 3.321994 0.962869 3.993889 4.654217 2.726550 2.959266 3.726892 3.054201 3.956317 4.668280 2.776243 3.105985 0.000000 4.833119 5.996407 4.891146 5.294906 3.703943 4.162263 2.077527 3.349173 1.531856 3.410697 3.975824 1.750186 2.089170 3.322093 2.177904 3.902053 4.494092 2.923284 2.941815 0.984164 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:-1.9569,-.1013,-.2185;-3.1951,-.3393,-.8367;-1.8509,1.278,.0616;-1.9308,-.7868,1.0149;-.8567,-.5301,-1.0639;-1.1643,-.9682,-1.8622;2.1827,-1.5597,-.3783;1.2434,-1.0816,1.4613;3.7246,-.0661,-.0629;1.0461,2.0502,1.1302;.0985,2.1857,1.0259;1.3845,1.2938,-1.5108;1.3346,1.6561,-.6015;1.1075,1.155,1.5287;.645,.6647,-1.527;1.0484,-.4865,2.2184;.0928,-.5552,2.3161;1.4183,-2.0505,-.013;.6463,-1.6385,-.4339;3.4475,-.3903,-.9261;2.7602,.2549,-1.2089; 1.1130907 0.5481525 0.5394286 -24.63029 -24.62810 -24.62737 -19.11968 -19.11965 -19.11914 -19.11363 -19.11326 -19.10559 -6.83629 -1.18733 -1.14253 -1.13923 -1.02298 -1.01326 -1.01020 -0.99752 -0.99505 -0.98766 -0.56070 -0.52754 -0.52621 -0.52568 -0.52323 -0.51991 -0.51414 -0.49023 -0.48581 -0.42938 -0.41493 -0.41196 -0.40664 -0.40428 -0.39874 -0.39532 -0.39321 -0.37584 -0.37208 -0.35637 -0.34157 -0.32175 -0.32021 -0.31834 -0.31389 -0.31245 -0.30640 -0.00171 0.02567 0.03080 0.03593 0.05937 0.08735 0.08889 0.10229 0.11365 0.11999 0.13692 0.14357 0.14479 0.15435 0.16133 0.16732 0.17047 0.17474 0.19719 0.20084 0.20897 0.21487 0.22040 0.22579 0.24359 0.24670 0.24870 0.25158 0.25372 0.25839 0.26349 0.26711 0.27218 0.27390 0.27726 0.28806 0.29192 0.30622 0.31277 0.32682 0.33784 0.34535 0.36104 0.36451 0.37101 0.38910 0.41627 0.43622 0.43945 0.45211 0.46419 0.48490 0.51300 0.51623 0.52340 0.52632 0.53535 0.55093 0.55509 0.56370 0.57592 0.58204 0.59570 0.62151 0.64033 0.64792 0.66073 0.69555 0.70407 0.77371 0.93673 0.95083 0.95449 0.97529 0.98453 0.98606 0.99675 1.02500 1.03267 1.04997 1.06079 1.07230 1.07607 1.08323 1.09748 1.10538 1.11270 1.12925 1.13916 1.20823 1.24000 1.25781 1.26080 1.28856 1.30443 1.32523 1.33466 1.34464 1.34926 1.35929 1.37031 1.37663 1.38618 1.39519 1.40777 1.41934 1.43415 1.43772 1.45332 1.45634 1.46735 1.47673 1.48882 1.49994 1.51092 1.52018 1.53009 1.54450 1.57334 1.61349 1.62490 1.65558 1.67481 1.68616 1.71073 1.73234 1.76793 1.77379 1.81711 1.82499 1.99646 2.01200 2.04524 2.06783 2.08972 2.10214 2.11663 2.16140 2.22865 2.30460 2.30994 2.33294 2.33960 2.36493 2.40175 2.46195 2.48144 2.63194 2.66413 2.67861 2.68461 2.71184 2.71524 2.73973 2.75642 2.79497 2.81081 2.82679 3.05309 3.07902 3.09136 3.11344 3.12905 3.13814 3.14152 3.15675 3.16247 3.16519 3.18806 3.20812 3.23442 3.33035 3.33636 3.34544 3.36570 3.38138 3.54410 3.69281 3.71684 3.72884 3.76091 3.77244 3.79215 3.81304 3.81928 3.82173 3.84287 3.85182 3.88401 3.90226 3.91018 3.92450 3.93781 3.94361 3.96762 3.97449 3.98624 4.12435 4.25049 4.25684 4.37136 4.65828 4.67094 5.01039 5.02027 5.04790 5.05974 5.07149 5.08410 5.33093 5.37375 5.40237 5.41878 5.47605 5.49485 5.59578 5.67557 5.69076 5.70480 5.72335 5.79590 6.31261 6.31924 6.33143 6.38362 6.41099 6.44211 6.46031 6.57490 6.59434 14.58250 49.89486 49.91526 49.92388 49.94317 49.95202 49.97799 66.83253 66.84880 66.85535 1-A. 1.8294 -0.2635 -0.4297 1.8976 -97.9314 -81.9482 -73.7375 1.8985 4.2932 4.9290 -13.3923 2.5908 10.8015 1.8985 4.2932 4.9290 27.7235 5.6633 -16.4046 -28.7643 12.1590 33.4467 -35.0818 -12.4964 -4.3023 -5.9102 -1842.8170 -691.0679 -601.3260 29.6793 94.4466 7.6889 -3.0684 -9.1635 33.6338 -410.3976 -426.9119 -216.3359 -8.4418 -0.7980 -7.4028 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; 0.000000 1.414045 0.000000 1.433352 2.309540 0.000000 1.430368 2.311850 2.296681 0.000000 1.447068 2.366306 2.371219 2.364150 0.000000 2.011483 2.360436 2.996970 3.051788 0.963590 0.000000 4.296408 5.442926 4.895715 4.312322 3.189470 3.668841 0.000000 3.622566 4.917837 4.073971 2.993488 3.290747 4.129506 2.268169 0.000000 5.920752 7.183621 6.021548 6.085330 4.878688 5.392730 2.356221 3.704770 0.000000 3.664541 4.978332 2.865202 3.745259 3.807087 4.700394 4.260346 3.198739 4.401433 0.000000 2.907439 4.134512 1.934293 3.151129 3.298263 4.157855 4.496841 3.428322 4.997624 0.970934 0.000000 3.678733 4.802582 3.405948 4.455052 2.829319 3.325791 3.120150 3.777794 3.175420 2.831796 2.884753 0.000000 3.621783 4.872909 3.113008 4.198256 3.096427 3.791506 3.355747 3.433964 3.308538 1.885518 2.094587 0.978768 0.000000 3.546601 4.929527 3.102327 3.316940 3.633815 4.581740 3.696056 2.298110 4.111905 0.980958 1.527006 3.094707 2.253620 0.000000 2.820422 3.904676 2.819856 3.685738 1.859679 2.363866 2.887252 3.454557 3.644848 3.001613 2.804144 0.979277 1.525220 3.112029 0.000000 3.682012 4.987382 3.905957 2.862724 3.712157 4.624609 3.205750 0.982741 4.343223 2.821004 3.064179 4.151561 3.600435 1.854176 3.878760 0.000000 2.951513 4.172575 3.285268 1.952558 3.271665 4.170774 3.600497 1.519822 5.023923 2.942941 2.870550 4.278478 3.772357 2.114983 3.824090 0.970481 0.000000 3.780819 4.870483 4.583618 3.598748 2.822022 3.334534 0.978629 1.825145 3.281699 4.319658 4.418109 3.563020 3.708063 3.647080 3.095452 2.789248 3.010492 0.000000 2.893787 3.952660 3.765650 2.957835 1.847636 2.381138 1.546519 2.090848 3.707754 4.000233 3.904451 3.089184 3.302566 3.462444 2.414971 2.902092 2.853904 0.979064 0.000000 5.411464 6.583927 5.641834 5.716146 4.229961 4.627702 1.858826 3.652801 0.965062 4.485270 4.912533 2.742682 3.127840 4.221262 3.066597 4.405732 4.938820 2.827450 3.125122 0.000000 4.751328 5.931761 4.828390 5.210976 3.629834 4.072099 2.082518 3.529908 1.548777 3.762650 4.117143 1.763330 2.212914 3.656055 2.200959 4.173563 4.595405 2.913564 2.917283 0.986924 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:-1.8057,-.3972,-.0957;-3.0058,-1.1278,-.2552;-1.7914,.6653,-1.0577;-1.8112,.219,1.1951;-.6424,-1.2443,-.2477;-.888,-2.1389,-.5081;2.2919,-1.0924,.993;1.0848,.6371,1.8275;4.1091,-.1403,-.1661;.528,2.3317,-.8277;-.3519,1.9557,-.9921;1.4178,-.1541,-1.8515;1.2722,.7801,-1.5984;.685,2.1187,.1169;.7014,-.6156,-1.369;.6494,1.5171,1.8704;-.29,1.2844,1.7981;1.507,-1.1208,1.5767;.7526,-1.2379,.9638;3.5744,-.9243,-.3421;2.8626,-.6165,-.9525; 1.0837004 0.5715431 0.5664517 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= 2.05D-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 7.19760045e-01 -1.03667323e-01 -1.69041472e-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 0.006552511 -0.004146977 0.003938181 -0.009686603 -0.005362898 0.001221878 0.004344345 0.001552411 -0.009657503 0.000724118 0.010019023 0.003881305 0.005800539 -0.000386444 0.001205843 -0.001494547 -0.001105898 0.000470328 0.001694923 -0.001058210 -0.000167934 0.000194905 -0.001337933 0.001704171 0.002192934 0.002330970 -0.000505437 0.003216253 -0.000417214 -0.001591615 -0.004745452 -0.000970844 -0.001499464 0.002771906 -0.002916634 -0.000795776 0.000067697 0.001964347 -0.001414611 0.000021425 0.001479550 0.002178331 -0.005347745 0.000643746 0.002319799 0.002798781 0.001932552 -0.001278162 -0.004584357 0.000298017 -0.000421573 0.000192489 0.002005797 0.002807849 -0.004475593 -0.002280755 -0.003300237 0.001314701 -0.000884579 0.002359014 -0.001553232 -0.001358026 -0.001454387 0.010019023 0.003305129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.146771495897 -783.146784226027 -0.000012730130 -783.146784247783 -0.000000021756 -783.146784360254 -0.000000112471 -783.146784363567 -0.000000003314 -783.146784363602 -0.000000000035 -783.146784363646 -0.000000000044 -783.146784364 7 7.806562883703e+02 -3.202824934186e+03 9.738164862560e+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) PT19191.500S Wed Jun 28 09:15:18 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 1.112602 -0.496542 -0.513197 -0.509821 -0.926317 0.348054 0.400650 0.392053 0.310718 -0.712240 0.308515 -0.754164 0.371382 0.409130 0.380854 -0.709429 0.301921 -0.788350 0.392287 -0.730669 0.412564 -1.00000 -24.63676 -24.63637 -24.63569 -19.11894 -19.11562 -19.11555 -19.11543 -19.11322 -19.11090 -6.84892 -1.19011 -1.14708 -1.14530 -1.01810 -1.00898 -1.00511 -1.00346 -0.99171 -0.98881 -0.56851 -0.53123 -0.52745 -0.52476 -0.52202 -0.51541 -0.50955 -0.49315 -0.48929 -0.43553 -0.41830 -0.41392 -0.41074 -0.40597 -0.39665 -0.39418 -0.39266 -0.37927 -0.37399 -0.36302 -0.34783 -0.32118 -0.31726 -0.31680 -0.31376 -0.31273 -0.31045 -0.00008 0.02735 0.03173 0.03745 0.06114 0.08963 0.09048 0.10829 0.11441 0.12220 0.13285 0.14782 0.15082 0.15935 0.16164 0.16730 0.17073 0.17964 0.18466 0.19994 0.20816 0.21330 0.21904 0.22676 0.23897 0.24469 0.24798 0.25082 0.25520 0.26038 0.26674 0.26860 0.27372 0.27604 0.27819 0.28102 0.28912 0.30036 0.30803 0.32459 0.33374 0.33625 0.34995 0.35756 0.36149 0.38841 0.42960 0.43358 0.44079 0.45975 0.48293 0.49599 0.49959 0.50922 0.52061 0.52467 0.53868 0.54528 0.55383 0.56106 0.56491 0.57614 0.59061 0.62083 0.63965 0.64068 0.65818 0.67161 0.69286 0.78502 0.93595 0.94754 0.96343 0.98178 0.98460 1.00240 1.02043 1.02637 1.03580 1.04114 1.05411 1.06816 1.07856 1.08909 1.09747 1.10724 1.12086 1.12788 1.14930 1.20112 1.24505 1.24611 1.24931 1.28347 1.29915 1.31154 1.32280 1.34310 1.35839 1.36727 1.37013 1.37201 1.38809 1.39257 1.40299 1.41086 1.42244 1.43011 1.43686 1.45233 1.45807 1.46459 1.48725 1.49817 1.51145 1.51763 1.53810 1.54291 1.58704 1.59546 1.62618 1.65038 1.67809 1.69447 1.71952 1.72480 1.74830 1.77394 1.82207 1.84074 2.01051 2.02382 2.03574 2.06951 2.09426 2.13436 2.18645 2.20766 2.24496 2.27133 2.30175 2.32354 2.35215 2.37391 2.39623 2.42241 2.47339 2.58475 2.62918 2.66601 2.67743 2.70104 2.72229 2.73153 2.75639 2.78379 2.81671 2.82187 3.06145 3.08391 3.09059 3.11421 3.12255 3.13785 3.14681 3.15468 3.15531 3.15989 3.17623 3.18333 3.22698 3.31642 3.33774 3.35216 3.36647 3.39104 3.54256 3.67612 3.69973 3.72374 3.75944 3.76674 3.79236 3.80885 3.81453 3.83500 3.84584 3.85312 3.87268 3.90158 3.90723 3.92844 3.93411 3.94268 3.95268 3.96855 3.97816 4.10455 4.22264 4.22881 4.35142 4.64545 4.66225 5.01787 5.02090 5.04363 5.04955 5.07613 5.09170 5.33149 5.36567 5.39221 5.42154 5.45555 5.50178 5.58664 5.66888 5.67829 5.69673 5.71803 5.79160 6.31524 6.32302 6.33797 6.38277 6.43154 6.46160 6.47202 6.59155 6.62862 14.54835 49.88226 49.91176 49.91791 49.92877 49.94120 49.97566 66.82781 66.84551 66.85236 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 1.155034 -0.480547 -0.524648 -0.527916 -0.929276 0.355970 0.395384 0.377709 0.313569 -0.717422 0.317719 -0.764313 0.361900 0.380324 0.396553 -0.697352 0.304595 -0.792115 0.400780 -0.739494 0.413545 -1.00000 8.72358971e-01 -6.28070669e-01 -3.61637512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2173 -1.5964 -0.9192 2.8827 -87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440 -4.6701 6.2706 -1.6005 5.2009 0.0741 2.5440 45.0620 -43.2237 -8.2050 -29.7918 48.2117 10.1940 -23.9807 -5.0198 -8.1498 -2.8033 -1561.4427 -677.1015 -682.4022 104.4151 26.9698 0.4677 31.6350 -2.5903 -12.9186 -409.4852 -382.5070 -237.0719 -11.5807 -5.9213 7.8551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1467844 2.606E-9 1.679E-5 -1.8460285,3.3474746,-1.5014461,3.5927954,-3.2297017,-2.0886164 C01 [X(B1F3H11O6)] 0.7784641 -0.7340051 0.3761578 -0.000030831 0.000000394 -0.000034182 0.000025098 0.000012964 0.000017161 0.000013355 -0.000000528 -0.000001416 0.000009208 0.000012576 0.000017734 -0.000004248 -0.000033262 0.000025870 0.000001455 0.000022870 -0.000001765 0.000031532 -0.000004894 0.000004821 0.000010378 -0.000007728 0.000010403 0.000027853 0.000002225 0.000003612 0.000017358 -0.000008183 -0.000000489 -0.000041692 0.000010305 0.000010516 -0.000024749 0.000000874 -0.000000726 -0.000001415 -0.000020621 0.000007003 0.000000541 0.000011925 0.000006221 0.000005118 0.000022283 -0.000018753 0.000013436 -0.000005230 -0.000027150 -0.000014294 -0.000003426 0.000026522 0.000007784 -0.000004340 0.000006700 -0.000008659 -0.000006157 -0.000002644 -0.000035763 0.000007832 -0.000032944 -0.000001465 -0.000009880 -0.000016495 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization acidity/ CONF4 water 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; Optimization acidity/ CONF4 water 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/water/CONF4/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 8 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 6 15 19 18 20 16 18 20 11 13 14 13 15 21 16 17 19 21 1.414 1.4334 1.4304 1.4471 0.9636 1.8597 1.8476 0.9786 1.8588 0.9827 1.8251 0.9651 0.9709 1.8855 0.981 0.9788 0.9793 1.7633 1.8542 0.9705 0.9791 0.9869 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 2 2 2 3 3 4 1 1 1 6 6 15 11 11 13 13 13 15 8 8 14 7 7 8 7 7 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 15 19 15 19 19 13 14 14 15 21 21 14 17 17 8 19 19 9 21 21 108.4063 108.7333 111.5902 106.6415 110.8159 110.4926 111.5324 116.5102 122.4127 109.5782 111.8904 81.2948 88.2691 102.946 98.7282 102.3292 103.9077 102.9833 103.9338 102.1739 91.4863 103.8597 104.3654 91.3135 108.9517 88.5574 105.0101 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 18 16 10 10 5 5 12 18 16 10 10 5 5 12 7 8 13 14 15 19 21 7 8 13 14 15 19 21 20 18 12 16 12 18 20 20 18 12 16 12 18 20 3 1 1 1 7 10 8 3 1 1 1 7 10 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.8898 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 166.3194 161.8752 168.3029 175.7771 173.0792 173.2648 180.6135 182.1786 181.8806 182.8352 189.0551 179.637 174.2241 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 15 15 11 11 14 14 11 11 13 13 13 13 15 15 14 14 17 17 8 8 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 20 20 20 20 6 15 19 6 15 19 6 15 19 13 21 13 21 13 21 7 8 7 8 7 8 15 21 15 21 8 17 8 17 7 9 7 9 7 19 7 19 9 21 9 21 5.0746 131.8995 -131.4184 -115.8387 10.9862 107.6683 126.1811 -106.994 -10.3119 33.4223 139.1586 162.8308 -91.4329 -87.6377 18.0986 -133.4781 -29.8476 88.5447 -167.8248 -18.5015 85.129 -39.9472 -143.6918 62.4234 -41.3212 91.557 -10.3665 2.6053 -99.3182 79.678 -28.0317 -25.8112 -133.5209 46.5986 -57.4049 138.8638 34.8603 36.1594 -68.0359 129.2107 25.0154 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. 0.00020 0.00100 0.00161 0.00225 0.00335 0.00379 0.00449 0.00476 0.00521 0.00540 0.00636 0.00736 0.00879 0.00919 0.00998 0.01038 0.01130 0.01158 0.01210 0.01342 0.01423 0.01554 0.01629 0.01658 0.01906 0.01927 0.02172 0.02358 0.02790 0.03925 0.04308 0.05360 0.05884 0.06230 0.06896 0.07240 0.07479 0.07952 0.15612 0.18410 0.19311 0.21353 0.24987 0.27133 0.37038 0.38258 0.42476 0.44331 0.44585 0.45094 0.46414 0.47519 0.49135 0.49763 0.50170 0.52733 0.53026 Angle between quadratic step and forces= 66.24 degrees. 1 2 3 0.00178608 0.00000183 0.00000000 0.00000144 0.00000057 0.00000057 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 A39 A40 A41 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 2.67216 2.70864 2.70300 2.73456 1.82092 3.51428 3.49153 1.84934 3.51267 1.85711 3.44903 1.82370 1.83480 3.56311 1.85374 1.84960 1.85056 3.33221 3.50388 1.83394 1.85016 1.86502 1.89205 1.89775 1.94762 1.86124 1.93410 1.92846 1.94661 2.03349 2.13650 1.91250 1.95286 1.41886 1.54059 1.79675 1.72313 1.78598 1.81353 1.79740 1.81399 1.78327 1.59674 1.81269 1.82152 1.59372 1.90157 1.54562 1.83277 2.96514 2.90282 2.82526 2.93744 3.06789 3.02080 3.02404 3.15230 3.17962 3.17442 3.19108 3.29963 3.13526 3.04078 0.08857 2.30208 -2.29368 -2.02177 0.19175 1.87917 2.20228 -1.86740 -0.17998 0.58333 2.42878 2.84193 -1.59581 -1.52957 0.31588 -2.32963 -0.52094 1.54540 -2.92910 -0.32291 1.48578 -0.69721 -2.50789 1.08949 -0.72119 1.59797 -0.18093 0.04547 -1.73343 1.39064 -0.48925 -0.45049 -2.33038 0.81330 -1.00190 2.42363 0.60843 0.63110 -1.18745 2.25515 0.43660 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00002 0.00012 0.00007 -0.00004 -0.00056 0.00120 0.00013 -0.00237 -0.00003 0.00101 0.00002 0.00006 0.00016 0.00004 -0.00006 0.00000 -0.00051 -0.00059 0.00008 -0.00002 0.00003 0.00006 -0.00000 -0.00001 0.00004 0.00005 -0.00014 -0.00008 -0.00189 0.00133 0.00086 -0.00049 0.00027 0.00002 -0.00009 -0.00033 -0.00000 -0.00129 -0.00001 0.00153 -0.00012 0.00034 -0.00218 0.00010 -0.00076 0.00155 0.00162 0.00043 -0.00057 -0.00078 -0.00023 -0.00056 0.00070 0.00001 0.00014 -0.00054 0.00021 0.00133 0.00026 -0.00096 -0.00010 -0.00096 0.00107 0.00057 0.00037 0.00096 0.00046 0.00026 0.00097 0.00047 0.00027 0.00031 -0.00086 -0.00093 -0.00209 -0.00128 -0.00244 0.00317 0.00074 0.00231 -0.00012 0.00122 -0.00120 -0.00043 -0.00017 -0.00044 -0.00017 0.00091 0.00100 0.00099 0.00108 0.00264 0.00062 0.00296 0.00094 -0.00029 -0.00008 0.00003 0.00024 0.00066 -0.00029 -0.00057 -0.00152 -0.00016 -0.00002 0.00012 0.00007 -0.00004 -0.00056 0.00120 0.00013 -0.00237 -0.00003 0.00101 0.00002 0.00006 0.00016 0.00004 -0.00006 0.00000 -0.00051 -0.00059 0.00008 -0.00002 0.00003 0.00006 -0.00000 -0.00001 0.00004 0.00005 -0.00014 -0.00008 -0.00189 0.00133 0.00086 -0.00049 0.00027 0.00002 -0.00009 -0.00033 -0.00000 -0.00129 -0.00001 0.00153 -0.00012 0.00034 -0.00218 0.00010 -0.00076 0.00155 0.00162 0.00042 -0.00057 -0.00078 -0.00023 -0.00056 0.00070 0.00001 0.00014 -0.00054 0.00021 0.00133 0.00026 -0.00096 -0.00010 -0.00096 0.00107 0.00057 0.00037 0.00096 0.00046 0.00026 0.00097 0.00047 0.00027 0.00031 -0.00086 -0.00093 -0.00209 -0.00128 -0.00244 0.00317 0.00074 0.00231 -0.00012 0.00122 -0.00120 -0.00043 -0.00016 -0.00044 -0.00017 0.00091 0.00100 0.00099 0.00108 0.00264 0.00062 0.00296 0.00094 -0.00029 -0.00008 0.00003 0.00024 0.00066 -0.00029 -0.00057 -0.00152 2.67200 2.70862 2.70312 2.73463 1.82089 3.51372 3.49273 1.84947 3.51030 1.85708 3.45003 1.82372 1.83486 3.56327 1.85378 1.84955 1.85056 3.33170 3.50329 1.83402 1.85014 1.86504 1.89211 1.89775 1.94761 1.86128 1.93416 1.92832 1.94653 2.03160 2.13783 1.91336 1.95236 1.41913 1.54060 1.79665 1.72280 1.78598 1.81225 1.79738 1.81552 1.78316 1.59707 1.81052 1.82162 1.59296 1.90311 1.54724 1.83320 2.96457 2.90204 2.82503 2.93688 3.06859 3.02081 3.02418 3.15176 3.17983 3.17574 3.19134 3.29868 3.13516 3.03982 0.08964 2.30266 -2.29331 -2.02081 0.19221 1.87943 2.20324 -1.86693 -0.17971 0.58364 2.42792 2.84100 -1.59790 -1.53085 0.31344 -2.32647 -0.52020 1.54770 -2.92921 -0.32169 1.48458 -0.69764 -2.50806 1.08905 -0.72136 1.59888 -0.17993 0.04646 -1.73235 1.39328 -0.48862 -0.44753 -2.32944 0.81301 -1.00198 2.42366 0.60867 0.63176 -1.18774 2.25458 0.43508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000014 0.005436 0.001786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.738280e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 665.2190670718 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) -0.0222037620 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414045 0.000000 1.433352 2.309540 0.000000 1.430368 2.311850 2.296681 0.000000 1.447068 2.366306 2.371219 2.364150 0.000000 2.011483 2.360436 2.996970 3.051788 0.963590 0.000000 4.296408 5.442926 4.895715 4.312322 3.189470 3.668841 0.000000 3.622566 4.917837 4.073971 2.993488 3.290747 4.129506 2.268169 0.000000 5.920752 7.183621 6.021548 6.085330 4.878688 5.392730 2.356221 3.704770 0.000000 3.664541 4.978332 2.865202 3.745259 3.807087 4.700394 4.260346 3.198739 4.401433 0.000000 2.907439 4.134512 1.934293 3.151129 3.298263 4.157855 4.496841 3.428322 4.997624 0.970934 0.000000 3.678733 4.802582 3.405948 4.455052 2.829319 3.325791 3.120150 3.777794 3.175420 2.831796 2.884753 0.000000 3.621783 4.872909 3.113008 4.198256 3.096427 3.791506 3.355747 3.433964 3.308538 1.885518 2.094587 0.978768 0.000000 3.546601 4.929527 3.102327 3.316940 3.633815 4.581740 3.696056 2.298110 4.111905 0.980958 1.527006 3.094707 2.253620 0.000000 2.820422 3.904676 2.819856 3.685738 1.859679 2.363866 2.887252 3.454557 3.644848 3.001613 2.804144 0.979277 1.525220 3.112029 0.000000 3.682012 4.987382 3.905957 2.862724 3.712157 4.624609 3.205750 0.982741 4.343223 2.821004 3.064179 4.151561 3.600435 1.854176 3.878760 0.000000 2.951513 4.172575 3.285268 1.952558 3.271665 4.170774 3.600497 1.519822 5.023923 2.942941 2.870550 4.278478 3.772357 2.114983 3.824090 0.970481 0.000000 3.780819 4.870483 4.583618 3.598748 2.822022 3.334534 0.978629 1.825145 3.281699 4.319658 4.418109 3.563020 3.708063 3.647080 3.095452 2.789248 3.010492 0.000000 2.893787 3.952660 3.765650 2.957835 1.847636 2.381138 1.546519 2.090848 3.707754 4.000233 3.904451 3.089184 3.302566 3.462444 2.414971 2.902092 2.853904 0.979064 0.000000 5.411464 6.583927 5.641834 5.716146 4.229961 4.627702 1.858826 3.652801 0.965062 4.485270 4.912533 2.742682 3.127840 4.221262 3.066597 4.405732 4.938820 2.827450 3.125122 0.000000 4.751328 5.931761 4.828390 5.210976 3.629834 4.072099 2.082518 3.529908 1.548777 3.762650 4.117143 1.763330 2.212914 3.656055 2.200959 4.173563 4.595405 2.913564 2.917283 0.986924 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:-1.8057,-.3972,-.0957;-3.0058,-1.1278,-.2552;-1.7914,.6653,-1.0577;-1.8112,.219,1.1951;-.6424,-1.2443,-.2477;-.888,-2.1389,-.5081;2.2919,-1.0924,.993;1.0848,.6371,1.8275;4.1091,-.1403,-.1661;.528,2.3317,-.8277;-.3519,1.9557,-.9921;1.4178,-.1541,-1.8515;1.2722,.7801,-1.5984;.685,2.1187,.1169;.7014,-.6156,-1.369;.6494,1.5171,1.8704;-.29,1.2844,1.7981;1.507,-1.1208,1.5767;.7526,-1.2379,.9638;3.5744,-.9243,-.3421;2.8626,-.6165,-.9525; 1.0837004 0.5715431 0.5664517 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= 2.05D-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 -783.146784363632 -783.146784364 1 7.806562999682e+02 -3.202824939824e+03 9.738164802967e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 3.27D+01 1.27D+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= 1.98D+00 1.75D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.91D-02 2.46D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.46D-04 1.34D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.91D-07 6.69D-05. 41 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.69D-10 3.21D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 6.06D-13 1.46D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 9.38D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 365 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.495 0.223 84.416 0.633 0.188 83.520 82.658 1.295 79.459 1.153 0.354 77.716 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3640.300S Wed Jun 28 09:22:56 2023 -24.63676 -24.63637 -24.63569 -19.11894 -19.11562 -19.11555 -19.11543 -19.11322 -19.11090 -6.84892 -1.19011 -1.14708 -1.14530 -1.01810 -1.00898 -1.00511 -1.00346 -0.99171 -0.98881 -0.56851 -0.53123 -0.52745 -0.52476 -0.52202 -0.51541 -0.50955 -0.49315 -0.48929 -0.43553 -0.41830 -0.41392 -0.41074 -0.40597 -0.39665 -0.39418 -0.39266 -0.37927 -0.37399 -0.36302 -0.34783 -0.32118 -0.31726 -0.31680 -0.31376 -0.31273 -0.31045 -0.00008 0.02735 0.03173 0.03745 0.06114 0.08963 0.09048 0.10829 0.11441 0.12220 0.13285 0.14782 0.15082 0.15935 0.16164 0.16730 0.17073 0.17964 0.18466 0.19994 0.20816 0.21330 0.21904 0.22676 0.23897 0.24469 0.24798 0.25082 0.25520 0.26038 0.26674 0.26860 0.27372 0.27604 0.27819 0.28102 0.28912 0.30036 0.30803 0.32459 0.33374 0.33625 0.34995 0.35756 0.36149 0.38841 0.42960 0.43358 0.44079 0.45975 0.48293 0.49599 0.49959 0.50922 0.52061 0.52467 0.53868 0.54528 0.55383 0.56106 0.56491 0.57614 0.59061 0.62083 0.63965 0.64068 0.65818 0.67161 0.69286 0.78502 0.93595 0.94754 0.96343 0.98178 0.98460 1.00240 1.02043 1.02637 1.03580 1.04114 1.05411 1.06816 1.07856 1.08909 1.09747 1.10724 1.12086 1.12788 1.14930 1.20112 1.24505 1.24611 1.24931 1.28347 1.29915 1.31154 1.32280 1.34310 1.35839 1.36727 1.37013 1.37201 1.38809 1.39257 1.40299 1.41086 1.42244 1.43011 1.43686 1.45233 1.45807 1.46459 1.48725 1.49817 1.51145 1.51763 1.53810 1.54291 1.58704 1.59546 1.62618 1.65038 1.67809 1.69447 1.71952 1.72480 1.74830 1.77394 1.82207 1.84074 2.01051 2.02382 2.03574 2.06951 2.09426 2.13436 2.18645 2.20766 2.24496 2.27133 2.30175 2.32354 2.35215 2.37391 2.39623 2.42241 2.47339 2.58475 2.62918 2.66601 2.67743 2.70104 2.72229 2.73153 2.75639 2.78379 2.81671 2.82187 3.06145 3.08391 3.09059 3.11421 3.12255 3.13784 3.14681 3.15468 3.15531 3.15989 3.17623 3.18333 3.22698 3.31642 3.33774 3.35216 3.36647 3.39104 3.54256 3.67612 3.69973 3.72374 3.75944 3.76674 3.79236 3.80885 3.81453 3.83500 3.84584 3.85312 3.87268 3.90158 3.90723 3.92844 3.93411 3.94268 3.95268 3.96855 3.97816 4.10455 4.22264 4.22881 4.35142 4.64545 4.66225 5.01787 5.02090 5.04363 5.04955 5.07613 5.09170 5.33149 5.36567 5.39221 5.42154 5.45555 5.50178 5.58664 5.66888 5.67829 5.69673 5.71803 5.79160 6.31524 6.32301 6.33797 6.38277 6.43154 6.46160 6.47202 6.59155 6.62862 14.54835 49.88226 49.91176 49.91791 49.92877 49.94120 49.97566 66.82781 66.84551 66.85236 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 1.155035 -0.480547 -0.524648 -0.527916 -0.929276 0.355970 0.395384 0.377709 0.313569 -0.717422 0.317720 -0.764313 0.361900 0.380324 0.396553 -0.697352 0.304595 -0.792115 0.400780 -0.739494 0.413545 -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 1.155035 -0.480547 -0.524648 -0.527916 -0.573306 -0.019378 -0.005860 -0.015049 0.004049 -0.012379 -1.00000 8.72358927e-01 -6.28070956e-01 -3.61637213e-01 8.74949125e+01 2.23075472e-01 8.44163399e+01 6.32585552e-01 1.88009726e-01 8.35200045e+01 -14.2145 -7.4451 -0.0003 0.0007 0.0009 6.1748 38.2510 43.5631 48.9818 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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0.020465 -0.0412412 0.0194218 -1.0167782 0.1601171 -0.0744544 0.1444602 -1.0155057 0.6619768 0.1816738 0.2258206 0.1589222 0.4483775 0.0706356 0.1965114 0.0733514 0.5453383 -1.159034 0.1302634 -0.1371079 0.1168474 -0.8490769 -0.1686069 -0.1541453 -0.1958789 -0.9270685 0.7351611 0.0478314 0.3644789 0.0582306 0.4250214 0.1227549 0.3423227 0.1039698 0.7032777 87.2370969|0.5579696|84.1055746|1.0554995|-0.3464743|84.0885854 -0.000030834 0.000000407 -0.000034113 0.000025111 0.000012971 0.000017155 0.000013364 -0.000000529 -0.000001452 0.000009212 0.000012548 0.000017720 -0.000004260 -0.000033242 0.000025855 0.000001453 0.000022861 -0.000001760 0.000031555 -0.000004903 0.000004811 0.000010385 -0.000007746 0.000010413 0.000027849 0.000002217 0.000003613 0.000017364 -0.000008187 -0.000000495 -0.000041696 0.000010301 0.000010516 -0.000024725 0.000000835 -0.000000740 -0.000001414 -0.000020583 0.000006991 0.000000541 0.000011927 0.000006229 0.000005086 0.000022288 -0.000018729 0.000013450 -0.000005210 -0.000027156 -0.000014316 -0.000003433 0.000026518 0.000007778 -0.000004322 0.000006722 -0.000008676 -0.000006165 -0.000002661 -0.000035774 0.000007837 -0.000032959 -0.000001453 -0.000009873 -0.000016477 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF4 water 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 46 665.2190670718 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) -0.0222037620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414045 0.000000 1.433352 2.309540 0.000000 1.430368 2.311850 2.296681 0.000000 1.447068 2.366306 2.371219 2.364150 0.000000 2.011483 2.360436 2.996970 3.051788 0.963590 0.000000 4.296408 5.442926 4.895715 4.312322 3.189470 3.668841 0.000000 3.622566 4.917837 4.073971 2.993488 3.290747 4.129506 2.268169 0.000000 5.920752 7.183621 6.021548 6.085330 4.878688 5.392730 2.356221 3.704770 0.000000 3.664541 4.978332 2.865202 3.745259 3.807087 4.700394 4.260346 3.198739 4.401433 0.000000 2.907439 4.134512 1.934293 3.151129 3.298263 4.157855 4.496841 3.428322 4.997624 0.970934 0.000000 3.678733 4.802582 3.405948 4.455052 2.829319 3.325791 3.120150 3.777794 3.175420 2.831796 2.884753 0.000000 3.621783 4.872909 3.113008 4.198256 3.096427 3.791506 3.355747 3.433964 3.308538 1.885518 2.094587 0.978768 0.000000 3.546601 4.929527 3.102327 3.316940 3.633815 4.581740 3.696056 2.298110 4.111905 0.980958 1.527006 3.094707 2.253620 0.000000 2.820422 3.904676 2.819856 3.685738 1.859679 2.363866 2.887252 3.454557 3.644848 3.001613 2.804144 0.979277 1.525220 3.112029 0.000000 3.682012 4.987382 3.905957 2.862724 3.712157 4.624609 3.205750 0.982741 4.343223 2.821004 3.064179 4.151561 3.600435 1.854176 3.878760 0.000000 2.951513 4.172575 3.285268 1.952558 3.271665 4.170774 3.600497 1.519822 5.023923 2.942941 2.870550 4.278478 3.772357 2.114983 3.824090 0.970481 0.000000 3.780819 4.870483 4.583618 3.598748 2.822022 3.334534 0.978629 1.825145 3.281699 4.319658 4.418109 3.563020 3.708063 3.647080 3.095452 2.789248 3.010492 0.000000 2.893787 3.952660 3.765650 2.957835 1.847636 2.381138 1.546519 2.090848 3.707754 4.000233 3.904451 3.089184 3.302566 3.462444 2.414971 2.902092 2.853904 0.979064 0.000000 5.411464 6.583927 5.641834 5.716146 4.229961 4.627702 1.858826 3.652801 0.965062 4.485270 4.912533 2.742682 3.127840 4.221262 3.066597 4.405732 4.938820 2.827450 3.125122 0.000000 4.751328 5.931761 4.828390 5.210976 3.629834 4.072099 2.082518 3.529908 1.548777 3.762650 4.117143 1.763330 2.212914 3.656055 2.200959 4.173563 4.595405 2.913564 2.917283 0.986924 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:-1.8057,-.3972,-.0957;-3.0058,-1.1278,-.2552;-1.7914,.6653,-1.0577;-1.8112,.219,1.1951;-.6424,-1.2443,-.2477;-.888,-2.1389,-.5081;2.2919,-1.0924,.993;1.0848,.6371,1.8275;4.1091,-.1403,-.1661;.528,2.3317,-.8277;-.3519,1.9557,-.9921;1.4178,-.1541,-1.8515;1.2722,.7801,-1.5984;.685,2.1187,.1169;.7014,-.6156,-1.369;.6494,1.5171,1.8704;-.29,1.2844,1.7981;1.507,-1.1208,1.5767;.7526,-1.2379,.9638;3.5744,-.9243,-.3421;2.8626,-.6165,-.9525; 1.0837004 0.5715431 0.5664517 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= 2.05D-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 -783.146784363631 -783.146784364 1 7.806562829698e+02 -3.202824932743e+03 9.738164902141e+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. PT68.300S Wed Jun 28 09:23:06 2023 -24.63676 -24.63637 -24.63569 -19.11894 -19.11562 -19.11555 -19.11543 -19.11322 -19.11090 -6.84892 -1.19011 -1.14708 -1.14530 -1.01810 -1.00898 -1.00511 -1.00346 -0.99171 -0.98881 -0.56851 -0.53123 -0.52745 -0.52476 -0.52202 -0.51541 -0.50955 -0.49315 -0.48929 -0.43553 -0.41830 -0.41392 -0.41074 -0.40597 -0.39665 -0.39418 -0.39266 -0.37927 -0.37399 -0.36302 -0.34783 -0.32118 -0.31726 -0.31680 -0.31376 -0.31273 -0.31045 -0.00008 0.02735 0.03173 0.03745 0.06114 0.08963 0.09048 0.10829 0.11441 0.12220 0.13285 0.14782 0.15082 0.15935 0.16164 0.16730 0.17073 0.17964 0.18466 0.19994 0.20816 0.21330 0.21904 0.22676 0.23897 0.24469 0.24798 0.25082 0.25520 0.26038 0.26674 0.26860 0.27372 0.27604 0.27819 0.28102 0.28912 0.30036 0.30803 0.32459 0.33374 0.33625 0.34995 0.35756 0.36149 0.38841 0.42960 0.43358 0.44079 0.45975 0.48293 0.49599 0.49959 0.50922 0.52061 0.52467 0.53868 0.54528 0.55383 0.56106 0.56491 0.57614 0.59061 0.62083 0.63965 0.64068 0.65818 0.67161 0.69286 0.78502 0.93595 0.94754 0.96343 0.98178 0.98460 1.00240 1.02043 1.02637 1.03580 1.04114 1.05411 1.06816 1.07856 1.08909 1.09747 1.10724 1.12086 1.12788 1.14930 1.20112 1.24505 1.24611 1.24931 1.28347 1.29915 1.31154 1.32280 1.34310 1.35839 1.36727 1.37013 1.37201 1.38809 1.39257 1.40299 1.41086 1.42244 1.43011 1.43686 1.45233 1.45807 1.46459 1.48725 1.49817 1.51145 1.51763 1.53810 1.54291 1.58704 1.59546 1.62618 1.65038 1.67809 1.69447 1.71952 1.72480 1.74830 1.77394 1.82207 1.84074 2.01051 2.02382 2.03574 2.06951 2.09426 2.13436 2.18645 2.20766 2.24496 2.27133 2.30175 2.32354 2.35215 2.37391 2.39623 2.42241 2.47339 2.58475 2.62918 2.66601 2.67743 2.70104 2.72229 2.73153 2.75639 2.78379 2.81671 2.82187 3.06145 3.08391 3.09059 3.11421 3.12255 3.13785 3.14681 3.15468 3.15531 3.15989 3.17623 3.18333 3.22698 3.31642 3.33774 3.35216 3.36647 3.39104 3.54256 3.67612 3.69973 3.72374 3.75944 3.76674 3.79236 3.80885 3.81453 3.83500 3.84584 3.85312 3.87268 3.90158 3.90723 3.92844 3.93411 3.94268 3.95268 3.96855 3.97816 4.10455 4.22264 4.22881 4.35142 4.64545 4.66225 5.01787 5.02090 5.04363 5.04955 5.07613 5.09170 5.33149 5.36567 5.39221 5.42154 5.45555 5.50178 5.58664 5.66888 5.67829 5.69673 5.71803 5.79160 6.31524 6.32302 6.33797 6.38277 6.43154 6.46160 6.47202 6.59155 6.62862 14.54835 49.88226 49.91176 49.91791 49.92877 49.94120 49.97566 66.82781 66.84551 66.85236 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 1.155034 -0.480547 -0.524648 -0.527916 -0.929276 0.355970 0.395384 0.377709 0.313569 -0.717422 0.317719 -0.764313 0.361900 0.380324 0.396553 -0.697352 0.304595 -0.792115 0.400780 -0.739494 0.413545 -1.00000 2.2173 -1.5964 -0.9192 2.8827 -87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440 -4.6701 6.2706 -1.6005 5.2009 0.0741 2.5440 45.0620 -43.2237 -8.2050 -29.7918 48.2117 10.1940 -23.9807 -5.0198 -8.1498 -2.8033 -1561.4427 -677.1016 -682.4022 104.4151 26.9698 0.4677 31.6350 -2.5903 -12.9186 -409.4852 -382.5070 -237.0719 -11.5807 -5.9213 7.8551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF4 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1467844 RMSD=2.340e-09 Dipole=0.7784642,-0.7340051,0.3761576 Quadrupole=-1.8460289,3.3474747,-1.5014458,3.5927957,-3.2297013,-2.0886156 PG=C01 [X(B1F3H11O6)] 0 -1.750339173 -0.2618864546 -0.1802436018 0 -3.0354916492 -0.838363416 -0.0554200084 0 -1.4147555072 -0.201309581 -1.5724409326 0 -1.8054171101 1.0888934731 0.2869954745 0 -0.7562285442 -1.012524764 0.5561619223 0 -1.1294299861 -1.8153169512 0.9366227032 0 1.9716721837 -0.1447464495 1.9626594797 0 1.0125806581 1.7122328417 1.0815442631 0 4.0677331528 -0.376426898 0.911646018 0 1.1265623668 1.0355878899 -2.0427303742 0 0.2201980593 0.6911978317 -2.0938310031 0 1.6592866085 -1.4735953016 -0.8430327983 0 1.659745114 -0.6320559265 -1.3428315663 0 1.1188922107 1.5515714286 -1.2084762405 0 0.8135283499 -1.4246074929 -0.3518341869 0 0.7476142536 2.3781924557 0.409182144 0 -0.2016421537 2.2023832553 0.3100047213 0 1.1272051181 0.2830202505 2.2108664671 0 0.448814023 -0.2039183622 1.699747758 0 3.4228620494 -1.0294824071 1.20998174 0 2.865132643 -1.2182868926 0.4179525883 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 scrf=(smd,Solvent=Water) 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF4 water 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 46 665.2190670718 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) -0.0222037620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414045 0.000000 1.433352 2.309540 0.000000 1.430368 2.311850 2.296681 0.000000 1.447068 2.366306 2.371219 2.364150 0.000000 2.011483 2.360436 2.996970 3.051788 0.963590 0.000000 4.296408 5.442926 4.895715 4.312322 3.189470 3.668841 0.000000 3.622566 4.917837 4.073971 2.993488 3.290747 4.129506 2.268169 0.000000 5.920752 7.183621 6.021548 6.085330 4.878688 5.392730 2.356221 3.704770 0.000000 3.664541 4.978332 2.865202 3.745259 3.807087 4.700394 4.260346 3.198739 4.401433 0.000000 2.907439 4.134512 1.934293 3.151129 3.298263 4.157855 4.496841 3.428322 4.997624 0.970934 0.000000 3.678733 4.802582 3.405948 4.455052 2.829319 3.325791 3.120150 3.777794 3.175420 2.831796 2.884753 0.000000 3.621783 4.872909 3.113008 4.198256 3.096427 3.791506 3.355747 3.433964 3.308538 1.885518 2.094587 0.978768 0.000000 3.546601 4.929527 3.102327 3.316940 3.633815 4.581740 3.696056 2.298110 4.111905 0.980958 1.527006 3.094707 2.253620 0.000000 2.820422 3.904676 2.819856 3.685738 1.859679 2.363866 2.887252 3.454557 3.644848 3.001613 2.804144 0.979277 1.525220 3.112029 0.000000 3.682012 4.987382 3.905957 2.862724 3.712157 4.624609 3.205750 0.982741 4.343223 2.821004 3.064179 4.151561 3.600435 1.854176 3.878760 0.000000 2.951513 4.172575 3.285268 1.952558 3.271665 4.170774 3.600497 1.519822 5.023923 2.942941 2.870550 4.278478 3.772357 2.114983 3.824090 0.970481 0.000000 3.780819 4.870483 4.583618 3.598748 2.822022 3.334534 0.978629 1.825145 3.281699 4.319658 4.418109 3.563020 3.708063 3.647080 3.095452 2.789248 3.010492 0.000000 2.893787 3.952660 3.765650 2.957835 1.847636 2.381138 1.546519 2.090848 3.707754 4.000233 3.904451 3.089184 3.302566 3.462444 2.414971 2.902092 2.853904 0.979064 0.000000 5.411464 6.583927 5.641834 5.716146 4.229961 4.627702 1.858826 3.652801 0.965062 4.485270 4.912533 2.742682 3.127840 4.221262 3.066597 4.405732 4.938820 2.827450 3.125122 0.000000 4.751328 5.931761 4.828390 5.210976 3.629834 4.072099 2.082518 3.529908 1.548777 3.762650 4.117143 1.763330 2.212914 3.656055 2.200959 4.173563 4.595405 2.913564 2.917283 0.986924 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:-1.8057,-.3972,-.0957;-3.0058,-1.1278,-.2552;-1.7914,.6653,-1.0577;-1.8112,.219,1.1951;-.6424,-1.2443,-.2477;-.888,-2.1389,-.5081;2.2919,-1.0924,.993;1.0848,.6371,1.8275;4.1091,-.1403,-.1661;.528,2.3317,-.8277;-.3519,1.9557,-.9921;1.4178,-.1541,-1.8515;1.2722,.7801,-1.5984;.685,2.1187,.1169;.7014,-.6156,-1.369;.6494,1.5171,1.8704;-.29,1.2844,1.7981;1.507,-1.1208,1.5767;.7526,-1.2379,.9638;3.5744,-.9243,-.3421;2.8626,-.6165,-.9525; 1.0837004 0.5715431 0.5664517 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= 2.05D-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 -783.146784363632 -783.146784364 1 7.806562829698e+02 -3.202824932743e+03 9.738164902141e+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. PT1187.700S Wed Jun 28 09:25:54 2023 -24.63676 -24.63637 -24.63569 -19.11894 -19.11562 -19.11555 -19.11543 -19.11322 -19.11090 -6.84892 -1.19011 -1.14708 -1.14530 -1.01810 -1.00898 -1.00511 -1.00346 -0.99171 -0.98881 -0.56851 -0.53123 -0.52745 -0.52476 -0.52202 -0.51541 -0.50955 -0.49315 -0.48929 -0.43553 -0.41830 -0.41392 -0.41074 -0.40597 -0.39665 -0.39418 -0.39266 -0.37927 -0.37399 -0.36302 -0.34783 -0.32118 -0.31726 -0.31680 -0.31376 -0.31273 -0.31045 -0.00008 0.02735 0.03173 0.03745 0.06114 0.08963 0.09048 0.10829 0.11441 0.12220 0.13285 0.14782 0.15082 0.15935 0.16164 0.16730 0.17073 0.17964 0.18466 0.19994 0.20816 0.21330 0.21904 0.22676 0.23897 0.24469 0.24798 0.25082 0.25520 0.26038 0.26674 0.26860 0.27372 0.27604 0.27819 0.28102 0.28912 0.30036 0.30803 0.32459 0.33374 0.33625 0.34995 0.35756 0.36149 0.38841 0.42960 0.43358 0.44079 0.45975 0.48293 0.49599 0.49959 0.50922 0.52061 0.52467 0.53868 0.54528 0.55383 0.56106 0.56491 0.57614 0.59061 0.62083 0.63965 0.64068 0.65818 0.67161 0.69286 0.78502 0.93595 0.94754 0.96343 0.98178 0.98460 1.00240 1.02043 1.02637 1.03580 1.04114 1.05411 1.06816 1.07856 1.08909 1.09747 1.10724 1.12086 1.12788 1.14930 1.20112 1.24505 1.24611 1.24931 1.28347 1.29915 1.31154 1.32280 1.34310 1.35839 1.36727 1.37013 1.37201 1.38809 1.39257 1.40299 1.41086 1.42244 1.43011 1.43686 1.45233 1.45807 1.46459 1.48725 1.49817 1.51145 1.51763 1.53810 1.54291 1.58704 1.59546 1.62618 1.65038 1.67809 1.69447 1.71952 1.72480 1.74830 1.77394 1.82207 1.84074 2.01051 2.02382 2.03574 2.06951 2.09426 2.13436 2.18645 2.20766 2.24496 2.27133 2.30175 2.32354 2.35215 2.37391 2.39623 2.42241 2.47339 2.58475 2.62918 2.66601 2.67743 2.70104 2.72229 2.73153 2.75639 2.78379 2.81671 2.82187 3.06145 3.08391 3.09059 3.11421 3.12255 3.13785 3.14681 3.15468 3.15531 3.15989 3.17623 3.18333 3.22698 3.31642 3.33774 3.35216 3.36647 3.39104 3.54256 3.67612 3.69973 3.72374 3.75944 3.76674 3.79236 3.80885 3.81453 3.83500 3.84584 3.85312 3.87268 3.90158 3.90723 3.92844 3.93411 3.94268 3.95268 3.96855 3.97816 4.10455 4.22264 4.22881 4.35142 4.64545 4.66225 5.01787 5.02090 5.04363 5.04955 5.07613 5.09170 5.33149 5.36567 5.39221 5.42154 5.45555 5.50178 5.58664 5.66888 5.67829 5.69673 5.71803 5.79160 6.31524 6.32302 6.33797 6.38277 6.43154 6.46160 6.47202 6.59155 6.62862 14.54835 49.88226 49.91176 49.91791 49.92877 49.94120 49.97566 66.82781 66.84551 66.85236 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 1.155034 -0.480547 -0.524648 -0.527916 -0.929276 0.355970 0.395384 0.377709 0.313569 -0.717422 0.317719 -0.764313 0.361900 0.380324 0.396553 -0.697352 0.304595 -0.792115 0.400780 -0.739494 0.413545 -1.00000 2.2173 -1.5964 -0.9192 2.8827 -87.9825 -77.0417 -84.9128 5.2009 0.0741 2.5440 -4.6701 6.2706 -1.6005 5.2009 0.0741 2.5440 45.0620 -43.2237 -8.2050 -29.7918 48.2117 10.1940 -23.9807 -5.0198 -8.1498 -2.8033 -1561.4427 -677.1016 -682.4022 104.4151 26.9698 0.4677 31.6350 -2.5903 -12.9186 -409.4852 -382.5070 -237.0719 -11.5807 -5.9213 7.8551 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF4 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1467844 RMSD=2.340e-09 Dipole=0.7784642,-0.7340051,0.3761576 Quadrupole=-1.8460289,3.3474747,-1.5014458,3.5927957,-3.2297013,-2.0886156 PG=C01 [X(B1F3H11O6)] 0 -1.750339173 -0.2618864546 -0.1802436018 0 -3.0354916492 -0.838363416 -0.0554200084 0 -1.4147555072 -0.201309581 -1.5724409326 0 -1.8054171101 1.0888934731 0.2869954745 0 -0.7562285442 -1.012524764 0.5561619223 0 -1.1294299861 -1.8153169512 0.9366227032 0 1.9716721837 -0.1447464495 1.9626594797 0 1.0125806581 1.7122328417 1.0815442631 0 4.0677331528 -0.376426898 0.911646018 0 1.1265623668 1.0355878899 -2.0427303742 0 0.2201980593 0.6911978317 -2.0938310031 0 1.6592866085 -1.4735953016 -0.8430327983 0 1.659745114 -0.6320559265 -1.3428315663 0 1.1188922107 1.5515714286 -1.2084762405 0 0.8135283499 -1.4246074929 -0.3518341869 0 0.7476142536 2.3781924557 0.409182144 0 -0.2016421537 2.2023832553 0.3100047213 0 1.1272051181 0.2830202505 2.2108664671 0 0.448814023 -0.2039183622 1.699747758 0 3.4228620494 -1.0294824071 1.20998174 0 2.865132643 -1.2182868926 0.4179525883 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 scrf=(smd,Solvent=Water) 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:-1.7503,-.2619,-.1802;-3.0355,-.8384,-.0554;-1.4148,-.2013,-1.5724;-1.8054,1.0889,.287;-.7562,-1.0125,.5562;-1.1294,-1.8153,.9366;1.9717,-.1447,1.9627;1.0126,1.7122,1.0815;4.0677,-.3764,.9116;1.1266,1.0356,-2.0427;.2202,.6912,-2.0938;1.6593,-1.4736,-.843;1.6597,-.6321,-1.3428;1.1189,1.5516,-1.2085;.8135,-1.4246,-.3518;.7476,2.3782,.4092;-.2016,2.2024,.31;1.1272,.283,2.2109;.4488,-.2039,1.6997;3.4229,-1.0295,1.21;2.8651,-1.2183,.418; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF4 water 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 46 665.2190670718 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) -0.0222037620 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414045 0.000000 1.433352 2.309540 0.000000 1.430368 2.311850 2.296681 0.000000 1.447068 2.366306 2.371219 2.364150 0.000000 2.011483 2.360436 2.996970 3.051788 0.963590 0.000000 4.296408 5.442926 4.895715 4.312322 3.189470 3.668841 0.000000 3.622566 4.917837 4.073971 2.993488 3.290747 4.129506 2.268169 0.000000 5.920752 7.183621 6.021548 6.085330 4.878688 5.392730 2.356221 3.704770 0.000000 3.664541 4.978332 2.865202 3.745259 3.807087 4.700394 4.260346 3.198739 4.401433 0.000000 2.907439 4.134512 1.934293 3.151129 3.298263 4.157855 4.496841 3.428322 4.997624 0.970934 0.000000 3.678733 4.802582 3.405948 4.455052 2.829319 3.325791 3.120150 3.777794 3.175420 2.831796 2.884753 0.000000 3.621783 4.872909 3.113008 4.198256 3.096427 3.791506 3.355747 3.433964 3.308538 1.885518 2.094587 0.978768 0.000000 3.546601 4.929527 3.102327 3.316940 3.633815 4.581740 3.696056 2.298110 4.111905 0.980958 1.527006 3.094707 2.253620 0.000000 2.820422 3.904676 2.819856 3.685738 1.859679 2.363866 2.887252 3.454557 3.644848 3.001613 2.804144 0.979277 1.525220 3.112029 0.000000 3.682012 4.987382 3.905957 2.862724 3.712157 4.624609 3.205750 0.982741 4.343223 2.821004 3.064179 4.151561 3.600435 1.854176 3.878760 0.000000 2.951513 4.172575 3.285268 1.952558 3.271665 4.170774 3.600497 1.519822 5.023923 2.942941 2.870550 4.278478 3.772357 2.114983 3.824090 0.970481 0.000000 3.780819 4.870483 4.583618 3.598748 2.822022 3.334534 0.978629 1.825145 3.281699 4.319658 4.418109 3.563020 3.708063 3.647080 3.095452 2.789248 3.010492 0.000000 2.893787 3.952660 3.765650 2.957835 1.847636 2.381138 1.546519 2.090848 3.707754 4.000233 3.904451 3.089184 3.302566 3.462444 2.414971 2.902092 2.853904 0.979064 0.000000 5.411464 6.583927 5.641834 5.716146 4.229961 4.627702 1.858826 3.652801 0.965062 4.485270 4.912533 2.742682 3.127840 4.221262 3.066597 4.405732 4.938820 2.827450 3.125122 0.000000 4.751328 5.931761 4.828390 5.210976 3.629834 4.072099 2.082518 3.529908 1.548777 3.762650 4.117143 1.763330 2.212914 3.656055 2.200959 4.173563 4.595405 2.913564 2.917283 0.986924 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:-1.8057,-.3972,-.0957;-3.0058,-1.1278,-.2552;-1.7914,.6653,-1.0577;-1.8112,.219,1.1951;-.6424,-1.2443,-.2477;-.888,-2.1389,-.5081;2.2919,-1.0924,.993;1.0848,.6371,1.8275;4.1091,-.1403,-.1661;.528,2.3317,-.8277;-.3519,1.9557,-.9921;1.4178,-.1541,-1.8515;1.2722,.7801,-1.5984;.685,2.1187,.1169;.7014,-.6156,-1.369;.6494,1.5171,1.8704;-.29,1.2844,1.7981;1.507,-1.1208,1.5767;.7526,-1.2379,.9638;3.5744,-.9243,-.3421;2.8626,-.6165,-.9525; 1.0837004 0.5715431 0.5664517 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= 5.11D-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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.150952817279 -783.183892275626 -0.032939458346 -783.184056199157 -0.000163923531 -783.184211395329 -0.000155196172 -783.184220014319 -0.000008618990 -783.184220881482 -0.000000867163 -783.184220899442 -0.000000017960 -783.184220909327 -0.000000009885 -783.184220909340 -0.000000000013 -783.184220909 9 7.805425287102e+02 -3.203142772074e+03 9.742106472583e+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. PT1300.400S Wed Jun 28 09:28:38 2023 -24.63487 -24.63447 -24.63383 -19.11865 -19.11523 -19.11508 -19.11367 -19.11282 -19.11056 -6.83887 -1.18636 -1.14401 -1.14244 -1.01666 -1.00755 -1.00372 -1.00127 -0.99030 -0.98718 -0.56514 -0.52945 -0.52555 -0.52314 -0.52038 -0.51409 -0.50736 -0.49035 -0.48629 -0.43434 -0.41758 -0.41320 -0.41034 -0.40539 -0.39611 -0.39375 -0.39274 -0.37857 -0.37326 -0.36216 -0.34667 -0.32126 -0.31706 -0.31683 -0.31353 -0.31280 -0.31051 -0.00052 0.02671 0.03069 0.03693 0.06005 0.08828 0.08907 0.10589 0.11016 0.11972 0.13038 0.14421 0.14828 0.15567 0.15806 0.16373 0.16598 0.17645 0.17819 0.19588 0.20411 0.20705 0.21268 0.22252 0.23238 0.23562 0.23954 0.24702 0.24775 0.24978 0.25996 0.26292 0.26518 0.26776 0.27192 0.27672 0.27922 0.28509 0.28891 0.31173 0.31724 0.32562 0.33087 0.35222 0.36012 0.38209 0.40120 0.41456 0.42180 0.42679 0.43283 0.44028 0.45060 0.45637 0.47136 0.47789 0.48805 0.49544 0.50804 0.53453 0.53517 0.54018 0.55226 0.55962 0.56628 0.57409 0.57675 0.59860 0.61812 0.62731 0.63341 0.64373 0.65400 0.66105 0.67244 0.68317 0.68869 0.71079 0.73339 0.75308 0.75532 0.76685 0.78062 0.78283 0.79705 0.82506 0.83557 0.84268 0.86661 0.88103 0.89421 0.90308 0.91505 0.92029 0.94479 0.95154 0.95822 0.96597 0.97860 0.98416 0.99430 0.99980 1.01089 1.01168 1.02056 1.03032 1.03393 1.04324 1.05554 1.06504 1.07199 1.08085 1.09267 1.09824 1.10229 1.11621 1.12728 1.14974 1.15410 1.17623 1.18901 1.19000 1.20531 1.21473 1.22941 1.23684 1.25101 1.25345 1.26988 1.27433 1.29055 1.30489 1.31336 1.31618 1.32239 1.32529 1.33685 1.34263 1.35302 1.36265 1.36767 1.38218 1.38826 1.40144 1.41417 1.43501 1.43858 1.45646 1.46552 1.48467 1.49379 1.51487 1.53322 1.54367 1.55395 1.57066 1.58149 1.59993 1.60964 1.62849 1.63725 1.63848 1.66334 1.69127 1.69476 1.70869 1.71156 1.73889 1.74882 1.75850 1.80534 1.82246 1.84816 1.87370 1.92044 1.95706 1.98297 2.00324 2.01516 2.03779 2.06311 2.08722 2.13607 2.14318 2.18121 2.19707 2.22008 2.23144 2.24706 2.25645 2.29085 2.32635 2.35058 2.41412 2.50668 2.53790 2.55365 2.65485 2.70035 2.70736 2.72444 2.73597 2.74906 2.77447 2.78251 2.82278 2.83909 2.86041 2.87453 2.88527 2.90520 3.08888 3.10114 3.12973 3.16273 3.18274 3.19150 3.21943 3.23178 3.27034 3.28888 3.29744 3.32079 3.32412 3.35101 3.36908 3.39897 3.41100 3.43226 3.43503 3.45515 3.45802 3.48280 3.49297 3.50237 3.52842 3.55869 3.56616 3.58711 3.59307 3.59966 3.63065 3.65362 3.79749 3.84968 3.88134 3.92306 3.94224 3.98611 3.99868 4.05948 4.08548 4.12007 4.13754 4.14745 4.16431 4.17380 4.19617 4.20265 4.23297 4.23994 4.28039 4.31633 4.33930 4.35491 4.38621 4.40187 4.65384 4.65788 4.66245 4.66968 4.67703 4.68985 4.70064 4.71543 4.73069 4.74066 4.75379 4.75856 4.76443 4.78882 4.80540 4.84360 4.86651 4.87884 4.88676 4.90384 4.91096 4.92819 4.94249 4.94892 5.01152 5.02135 5.02532 5.03061 5.04129 5.05363 5.07849 5.12549 5.14654 5.15331 5.16388 5.19633 5.21389 5.22413 5.22773 5.24555 5.25142 5.26804 5.28175 5.31013 5.32370 5.33371 5.34884 5.35893 5.37250 5.38040 5.40193 5.40785 5.42056 5.43909 5.44604 5.46829 5.47173 5.49825 5.53550 5.56197 5.59756 5.60350 5.61157 5.61696 5.62144 5.63842 5.65261 5.67180 5.67406 5.72217 5.74410 5.77674 5.79811 5.84053 5.85945 5.89936 5.92413 5.93397 5.97393 6.11691 6.43033 6.43316 6.48032 6.48710 6.53417 6.58766 6.65735 6.65933 6.66277 6.66533 6.67267 6.71995 6.72509 6.75078 6.77762 6.85883 6.87293 6.92772 6.94998 6.96066 6.96473 6.98980 7.01707 7.02421 7.04387 7.06619 7.08672 7.09161 7.10257 7.10977 7.11995 7.14506 7.22431 7.32263 7.37008 7.37706 7.41143 7.43073 7.67443 8.04588 8.07249 14.35949 14.37454 14.37471 14.38297 14.38437 14.39276 14.39794 14.40292 14.41363 14.42850 14.44343 14.45293 14.46551 14.47754 14.47964 14.51314 14.54729 14.55560 14.65535 14.68287 14.68704 14.69084 14.71034 14.71294 14.99223 15.06984 15.08859 15.09399 15.09908 15.10342 16.00718 19.33937 19.34535 19.36989 19.37791 19.37877 19.39997 19.40723 19.41099 19.44063 19.46944 19.51592 19.57364 19.57714 19.63220 19.63998 50.01842 50.04693 50.05819 50.06122 50.06866 50.20021 66.98537 67.06585 67.06775 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 1.246330 -0.553472 -0.556558 -0.540370 -0.807317 0.301815 0.418639 0.420561 0.284267 -0.778258 0.341517 -0.835308 0.393448 0.407620 0.413777 -0.762962 0.328593 -0.861670 0.438778 -0.797448 0.498017 -1.00000 2.3626 -1.5319 -0.8717 2.9476 -87.1029 -76.0700 -83.7737 4.9765 0.1841 2.4335 -4.7874 6.2455 -1.4581 4.9765 0.1841 2.4335 45.5984 -41.2666 -7.9018 -27.6635 46.5186 10.4657 -22.5724 -4.7866 -7.9959 -2.7040 -1549.7947 -668.8815 -674.4797 96.9574 28.0585 1.5873 30.5019 -1.9834 -12.8581 -403.7326 -379.0140 -232.9950 -11.2767 -5.7509 7.6461 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF4water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1842209 RMSD=6.480e-09 Dipole=0.8364886,-0.7052663,0.3843358 Quadrupole=-2.0048338,3.3145024,-1.3096686,3.525064,-3.1159127,-2.046611 PG=C01 [X(B1F3H11O6)] 0 -1.750339173 -0.2618864546 -0.1802436018 0 -3.0354916492 -0.838363416 -0.0554200084 0 -1.4147555072 -0.201309581 -1.5724409326 0 -1.8054171101 1.0888934731 0.2869954745 0 -0.7562285442 -1.012524764 0.5561619223 0 -1.1294299861 -1.8153169512 0.9366227032 0 1.9716721837 -0.1447464495 1.9626594797 0 1.0125806581 1.7122328417 1.0815442631 0 4.0677331528 -0.376426898 0.911646018 0 1.1265623668 1.0355878899 -2.0427303742 0 0.2201980593 0.6911978317 -2.0938310031 0 1.6592866085 -1.4735953016 -0.8430327983 0 1.659745114 -0.6320559265 -1.3428315663 0 1.1188922107 1.5515714286 -1.2084762405 0 0.8135283499 -1.4246074929 -0.3518341869 0 0.7476142536 2.3781924557 0.409182144 0 -0.2016421537 2.2023832553 0.3100047213 0 1.1272051181 0.2830202505 2.2108664671 0 0.448814023 -0.2039183622 1.699747758 0 3.4228620494 -1.0294824071 1.20998174 0 2.865132643 -1.2182868926 0.4179525883