Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization acidity/ CONF6 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4786,.1365,.2802;-.7528,.4768,1.4656;-2.8039,-.0987,.634;-1.3976,1.2282,-.6026;-.8803,-1.0218,-.3709;-1.214,-1.8285,.0272;.0113,-1.4103,2.4419;1.7352,-.8968,-1.9669;2.1453,-.4394,.2655;1.1395,2.1053,-1.7281;1.2866,1.2719,-2.2109;2.0868,1.3219,.7759;1.2291,1.2537,1.2095;.2255,2.0244,-1.4285;1.8714,1.7062,-.0978;1.2704,-.5485,-2.7481;.3482,-.7087,-2.5212;.481,-2.2468,2.4899;1.1566,-2.1567,1.8088;1.8967,-1.3226,-.0763;.9241,-1.261,-.1354; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141418/Gau-16340.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141418/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 4 5 5 7 8 8 8 9 9 10 10 10 11 12 12 16 18 19 19 20 2 3 4 5 7 14 6 21 18 16 20 21 12 20 11 14 15 16 13 15 17 19 20 21 21 1.431 1.3917 1.4063 1.4572 2.2579 1.9875 0.9595 1.8353 0.9605 0.9735 1.9447 2.0359 1.8347 0.9791 0.9743 0.9653 1.8311 1.8981 0.9635 0.9785 0.9632 0.9636 2.1903 2.1532 0.9764 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 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 2 2 2 3 3 4 1 1 1 1 6 2 16 16 12 11 11 14 10 9 9 13 4 8 8 11 7 18 18 8 8 9 9 5 5 8 1 1 1 1 1 1 2 4 5 5 5 7 8 8 9 10 10 10 11 12 12 12 14 16 16 16 18 19 19 20 20 20 20 21 21 21 3 4 5 4 5 5 7 14 6 21 21 18 20 21 20 14 15 15 16 13 15 15 10 11 17 17 19 20 21 9 19 19 21 8 19 19 108.2163 107.8326 110.5419 110.2156 111.7307 108.2346 109.3347 128.231 109.8843 116.7401 100.3183 156.1922 153.9183 126.5604 162.7403 103.0076 101.2105 94.8081 163.6016 94.9139 97.7963 103.511 159.3622 96.4253 102.0425 95.8 103.0731 151.7507 126.97 99.3776 153.1352 97.4055 102.5424 104.6545 106.0341 147.529 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 A37 A38 A39 A40 10 5 10 5 15 21 15 21 12 20 12 20 1 7 1 7 -1 -1 -2 -2 166.4371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.2327 175.1581 183.6509 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 6 1 1 6 6 2 20 20 21 21 16 16 16 16 20 20 12 12 12 14 15 11 11 14 14 11 15 10 10 7 7 18 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 18 18 19 19 19 19 2 2 2 4 4 4 5 5 5 5 5 5 7 14 20 20 21 21 21 21 18 16 16 16 16 20 20 21 21 12 12 20 20 20 11 11 12 12 12 12 14 14 16 16 19 19 20 20 21 21 7 7 7 14 14 14 6 21 6 21 6 21 18 10 9 9 8 19 8 19 19 11 17 11 17 9 19 5 19 13 15 8 19 21 16 16 9 13 9 13 4 4 8 17 20 21 8 9 5 8 87.9309 -152.859 -34.7232 61.6811 179.6114 -57.9275 84.3481 -28.9496 -36.2306 -149.5283 -157.7621 88.9403 54.602 17.0807 -13.9252 -133.5937 -110.9894 79.7517 130.401 -38.8578 26.0034 67.6133 -29.7412 79.4384 -17.9161 -81.0208 46.9394 7.9038 168.414 43.4629 -60.9231 70.4457 -88.4982 -12.3966 -38.0576 59.6134 -11.3123 -106.4815 92.0333 -3.1359 49.2715 -53.4181 -63.1179 39.7366 -27.5812 -39.9976 -50.3788 77.9518 -11.4466 -171.8223 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|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 448 296 667.3860355873 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= 2.20D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 24 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00144 0.00297 0.00487 0.00578 0.00860 0.00967 0.01023 0.01255 0.01529 0.01799 0.02143 0.02295 0.02564 0.02684 0.02749 0.03177 0.03668 0.04047 0.04442 0.04942 0.05413 0.05645 0.06075 0.06524 0.06761 0.07266 0.08032 0.08915 0.09577 0.09951 0.10449 0.10737 0.11228 0.12142 0.12931 0.13182 0.15203 0.15885 0.17371 0.19189 0.20016 0.33393 0.37767 0.42373 0.43253 0.46731 0.48360 0.49303 0.50745 0.51483 0.52604 0.53091 0.53157 0.54860 0.55515 0.55601 -1.55831122e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.72533 2.64615 2.68045 2.77012 3.89914 3.60175 1.81542 3.54894 1.82793 1.83524 4.02232 3.98232 3.52191 1.85272 1.84668 1.83381 3.53405 3.60610 1.83140 1.85118 1.84190 1.83356 3.92798 4.02246 1.84529 1.90331 1.87070 1.91253 1.93570 1.93241 1.90808 2.04271 2.21798 1.90544 1.97017 1.90550 2.74473 2.46247 2.01696 2.80338 1.79138 1.77155 1.65223 2.79950 1.63435 1.78428 1.80857 2.75603 1.77807 1.77070 1.64524 1.79139 2.66704 2.22884 1.68490 2.68078 1.69039 1.79143 1.64501 2.00097 2.62597 2.86831 3.26142 3.05066 3.24781 1.38260 -2.80392 -0.73516 1.15790 -3.04940 -0.91374 1.80368 -0.31895 -0.29645 -2.41907 -2.43407 1.72649 1.30487 0.12820 -0.47402 -2.63038 -2.10012 1.15150 2.06047 -0.97109 0.08451 1.28069 -0.41056 1.45545 -0.23580 -1.41272 0.68273 0.16430 3.10207 0.64398 -1.18497 1.30046 -1.44306 -0.03500 -0.72462 0.97726 -0.13817 -1.78293 1.65742 0.01266 0.89679 -0.89925 -1.26973 0.52203 -0.28337 -0.55226 -0.80513 1.28920 -0.20559 -3.12323 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 0.00005 0.00010 -0.00014 -0.00125 -0.00022 0.00000 0.00014 0.00002 -0.00001 0.00038 0.00015 -0.00036 0.00000 -0.00007 0.00002 -0.00028 0.00115 -0.00002 0.00001 -0.00002 -0.00000 0.00008 0.00037 -0.00000 -0.00001 -0.00007 0.00006 -0.00008 -0.00000 0.00011 0.00037 0.00002 -0.00007 -0.00047 0.00038 -0.00033 0.00032 0.00030 0.00010 -0.00010 -0.00026 0.00023 0.00038 0.00009 0.00038 -0.00003 -0.00017 -0.00011 -0.00001 -0.00033 0.00001 0.00009 0.00017 -0.00020 0.00010 0.00005 -0.00003 -0.00012 0.00009 0.00003 -0.00001 0.00000 0.00016 -0.00017 -0.00066 -0.00081 -0.00068 0.00004 -0.00007 -0.00005 0.00043 0.00031 0.00041 0.00030 0.00044 0.00032 0.00069 -0.00034 -0.00048 -0.00032 -0.00026 -0.00030 -0.00012 -0.00016 -0.00051 -0.00013 0.00024 -0.00034 0.00003 -0.00048 -0.00071 -0.00020 -0.00012 0.00078 0.00074 -0.00042 -0.00045 -0.00027 -0.00105 -0.00090 -0.00025 -0.00039 -0.00032 -0.00046 0.00004 0.00027 0.00153 0.00143 0.00067 0.00040 -0.00023 -0.00051 -0.00041 -0.00049 0.00004 -0.00000 -0.00008 0.00001 0.00034 0.00012 -0.00000 0.00017 -0.00001 -0.00000 -0.00054 -0.00042 0.00005 -0.00000 0.00000 -0.00001 -0.00037 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00024 0.00008 -0.00002 0.00000 0.00001 -0.00007 0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00018 -0.00013 -0.00006 0.00011 0.00007 0.00007 0.00010 0.00001 0.00009 0.00004 -0.00014 0.00008 0.00001 -0.00011 -0.00003 -0.00008 -0.00024 0.00007 0.00000 0.00006 0.00000 -0.00002 -0.00003 0.00002 0.00008 -0.00006 0.00001 0.00004 -0.00004 -0.00017 0.00026 -0.00006 -0.00003 -0.00003 0.00002 0.00004 0.00008 0.00003 0.00005 0.00006 0.00008 0.00002 0.00004 0.00008 -0.00018 0.00006 -0.00002 0.00006 -0.00011 0.00000 -0.00017 -0.00011 -0.00000 0.00028 0.00005 0.00033 0.00004 -0.00004 -0.00023 0.00009 0.00018 0.00020 -0.00014 -0.00011 -0.00018 -0.00001 0.00010 -0.00002 0.00011 0.00010 0.00023 0.00011 0.00007 -0.00003 -0.00018 0.00016 0.00002 -0.00016 -0.00024 0.00012 -0.00023 0.00007 0.00005 0.00002 -0.00013 -0.00091 -0.00010 -0.00000 0.00031 0.00001 -0.00001 -0.00016 -0.00027 -0.00031 -0.00000 -0.00007 0.00001 -0.00065 0.00112 -0.00001 0.00003 -0.00003 -0.00002 0.00032 0.00046 -0.00002 -0.00001 -0.00005 -0.00001 -0.00007 0.00001 0.00013 0.00036 -0.00004 -0.00005 -0.00028 0.00025 -0.00039 0.00044 0.00037 0.00018 0.00000 -0.00026 0.00032 0.00042 -0.00005 0.00046 -0.00002 -0.00028 -0.00015 -0.00010 -0.00057 0.00008 0.00009 0.00023 -0.00020 0.00009 0.00002 -0.00002 -0.00004 0.00003 0.00005 0.00003 -0.00004 -0.00001 0.00008 -0.00072 -0.00083 -0.00071 0.00006 -0.00003 0.00003 0.00045 0.00036 0.00047 0.00038 0.00046 0.00037 0.00078 -0.00052 -0.00043 -0.00034 -0.00019 -0.00041 -0.00012 -0.00033 -0.00063 -0.00013 0.00052 -0.00029 0.00036 -0.00044 -0.00075 -0.00043 -0.00004 0.00096 0.00094 -0.00056 -0.00056 -0.00046 -0.00106 -0.00079 -0.00027 -0.00028 -0.00023 -0.00023 0.00015 0.00034 0.00150 0.00125 0.00083 0.00042 -0.00039 -0.00075 -0.00029 -0.00072 2.72540 2.64620 2.68047 2.76999 3.89823 3.60166 1.81542 3.54926 1.82793 1.83523 4.02216 3.98205 3.52160 1.85271 1.84661 1.83383 3.53340 3.60722 1.83138 1.85121 1.84187 1.83354 3.92830 4.02292 1.84526 1.90330 1.87065 1.91252 1.93563 1.93242 1.90821 2.04307 2.21794 1.90539 1.96989 1.90574 2.74434 2.46290 2.01733 2.80355 1.79138 1.77130 1.65255 2.79993 1.63430 1.78474 1.80855 2.75575 1.77792 1.77061 1.64468 1.79148 2.66713 2.22907 1.68471 2.68087 1.69041 1.79141 1.64497 2.00101 2.62602 2.86834 3.26138 3.05065 3.24789 1.38188 -2.80475 -0.73588 1.15796 -3.04943 -0.91371 1.80413 -0.31859 -0.29598 -2.41869 -2.43361 1.72686 1.30564 0.12768 -0.47445 -2.63072 -2.10032 1.15109 2.06035 -0.97143 0.08389 1.28055 -0.41004 1.45516 -0.23544 -1.41315 0.68198 0.16387 3.10204 0.64494 -1.18403 1.29990 -1.44362 -0.03545 -0.72568 0.97647 -0.13844 -1.78321 1.65719 0.01243 0.89694 -0.89891 -1.26823 0.52328 -0.28254 -0.55184 -0.80552 1.28845 -0.20588 -3.12395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.001297 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.752339e-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 R23 R24 R25 1 1 1 1 2 4 5 5 7 8 8 8 9 9 10 10 10 11 12 12 16 18 19 19 20 2 3 4 5 7 14 6 21 18 16 20 21 12 20 11 14 15 16 13 15 17 19 20 21 21 1.4422 1.4003 1.4184 1.4659 2.0633 1.906 0.9607 1.878 0.9673 0.9712 2.1285 2.1074 1.8637 0.9804 0.9772 0.9704 1.8701 1.9083 0.9691 0.9796 0.9747 0.9703 2.0786 2.1286 0.9765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 1 6 2 16 16 12 11 11 14 10 9 9 13 4 8 8 11 7 18 18 8 8 9 9 5 5 8 1 1 1 1 1 1 2 4 5 5 5 7 8 8 9 10 10 10 11 12 12 12 14 16 16 16 18 19 19 20 20 20 20 21 21 21 3 4 5 4 5 5 7 14 6 21 21 18 20 21 20 14 15 15 16 13 15 15 10 11 17 17 19 20 21 9 19 19 21 8 19 19 109.0517 107.1834 109.5801 110.9075 110.719 109.3248 117.0384 127.081 109.1737 112.8827 109.1769 157.2612 141.0889 115.5632 160.6218 102.6384 101.5026 94.666 160.3998 93.6411 102.2319 103.6233 157.9087 101.8758 101.4537 94.2655 102.6392 152.8101 127.7033 96.5379 153.5973 96.8523 102.6411 94.2523 114.6474 150.457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 10 5 10 15 21 15 12 20 12 1 7 1 -1 -1 -2 164.3418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 186.8658 174.7898 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 D42 D43 D44 D45 D46 D47 D48 D49 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 6 1 1 6 6 2 20 20 21 21 16 16 16 16 20 20 12 12 12 14 15 11 11 14 14 11 15 10 10 7 7 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 18 18 19 19 19 2 2 2 4 4 4 5 5 5 5 5 5 7 14 20 20 21 21 21 21 18 16 16 16 16 20 20 21 21 12 12 20 20 20 11 11 12 12 12 12 14 14 16 16 19 19 20 20 21 7 7 7 14 14 14 6 21 6 21 6 21 18 10 9 9 8 19 8 19 19 11 17 11 17 9 19 5 19 13 15 8 19 21 16 16 9 13 9 13 4 4 8 17 20 21 8 9 5 79.2169 -160.6527 -42.1216 66.3428 -174.7177 -52.3536 103.343 -18.2745 -16.9851 -138.6026 -139.462 98.9205 74.7634 7.3451 -27.1594 -150.7097 -120.3282 65.9761 118.0561 -55.6396 4.8422 73.3779 -23.5232 83.3909 -13.5103 -80.9427 39.1174 9.4137 177.7357 36.8971 -67.8938 74.5111 -82.6812 -2.0052 -41.5176 55.9928 -7.9166 -102.1544 94.9631 0.7252 51.3824 -51.5231 -72.75 29.9102 -16.2359 -31.6421 -46.1308 73.8654 -11.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0223103469 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:-1.4785,.1365,.2802;-.7528,.4768,1.4656;-2.8039,-.0987,.634;-1.3976,1.2282,-.6026;-.8803,-1.0218,-.3709;-1.214,-1.8285,.0272;.0113,-1.4103,2.4419;1.7352,-.8968,-1.9669;2.1453,-.4394,.2655;1.1395,2.1053,-1.7281;1.2866,1.2719,-2.2109;2.0868,1.3219,.7759;1.2291,1.2538,1.2095;.2255,2.0243,-1.4285;1.8714,1.7062,-.0978;1.2704,-.5485,-2.7481;.3482,-.7087,-2.5212;.481,-2.2468,2.4899;1.1566,-2.1567,1.8088;1.8967,-1.3226,-.0763;.9241,-1.261,-.1354; 0.000000 1.431005 0.000000 1.391718 2.286873 0.000000 1.406324 2.293054 2.295053 0.000000 1.457181 2.373718 2.358380 2.320257 0.000000 1.998770 2.756052 2.426539 3.126277 0.959491 0.000000 3.047164 2.257863 3.593646 4.267995 2.976167 2.739867 0.000000 4.055321 4.456368 5.291965 4.023829 3.066582 3.680032 4.761684 0.000000 3.669378 3.267831 4.974570 4.010803 3.146156 3.642970 3.199017 2.315370 0.000000 3.842366 4.053738 5.097736 2.910814 3.962349 4.908643 5.569687 3.069911 3.385476 0.000000 3.891142 4.278800 5.167565 3.129438 3.652702 4.568894 5.519901 2.228005 3.130203 0.974274 0.000000 3.789845 3.041929 5.094809 3.748363 3.951167 4.623956 3.814251 3.545349 1.834745 2.789476 3.092516 0.000000 3.073034 2.144122 4.292486 3.191279 3.482137 4.106924 3.177901 3.869220 2.144165 3.059893 3.420942 0.963487 0.000000 3.063885 3.424603 4.235296 1.987521 3.408835 4.362973 5.179070 3.332008 3.553216 0.965287 1.518007 2.969406 2.925808 0.000000 3.718727 3.292707 5.064665 3.342064 3.884348 4.693536 4.429755 3.207496 2.193352 1.831079 2.235110 0.978489 1.525210 2.140311 0.000000 4.146893 4.785404 5.314169 3.857176 3.240495 3.938679 5.409680 0.973460 3.139915 2.846077 1.898113 4.072330 4.348895 3.074550 3.531200 0.000000 3.449528 4.302601 4.501391 3.237307 2.496223 3.191994 5.023790 1.505503 3.326842 3.028848 2.213596 4.244709 4.306502 2.945980 3.745034 0.963161 0.000000 3.795027 3.160507 4.341533 5.016747 3.396668 3.018668 0.960505 4.822736 3.314320 6.096354 5.926832 4.272251 3.801666 5.801838 4.924983 5.562731 5.243499 0.000000 3.813043 3.270885 4.615298 4.878138 3.191817 2.983480 1.506557 4.022226 2.511714 5.538482 5.284904 3.746113 3.463493 5.369204 4.366750 4.833709 4.636716 0.963564 0.000000 3.694382 3.554590 4.908965 4.199500 2.808719 3.153263 3.147076 1.944678 0.979116 3.879715 3.414674 2.784964 2.955790 3.977870 3.029028 2.851312 2.958432 3.073086 2.190256 0.000000 2.810390 2.897412 3.980004 3.435738 1.835292 2.218051 2.738285 2.035933 1.525519 3.730276 3.294633 2.975586 2.868098 3.599105 3.115017 2.730158 2.515679 2.839072 2.153221 0.976386 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:1.1143,-1.1103,-.0845;1.3534,-.3073,1.0755;2.2748,-1.8253,-.3655;.0599,-1.9923,.2121;.7088,-.2766,-1.2088;1.4844,.0752,-1.6507;2.2297,1.6756,.4445;-2.0781,.978,-1.4607;-.9612,1.8838,.354;-2.6252,-1.0314,.7949;-2.7491,-.6467,-.0916;-1.2094,1.0621,1.9756;-.3476,.6313,1.9826;-1.8159,-1.5481,.6963;-1.8157,.3554,1.6749;-2.4511,.1421,-1.7921;-1.6581,-.3647,-1.9969;2.2706,2.504,-.0399;1.3445,2.6932,-.2268;-.7216,2.0573,-.5793;-.1744,1.2809,-.8056; 0.8839892 0.7190990 0.5717959 -24.50845 -24.50834 -24.49899 -19.01407 -19.00286 -19.00070 -18.99742 -18.99721 -18.99245 -6.71506 -1.06296 -1.01977 -1.01526 -0.91169 -0.89853 -0.89451 -0.88829 -0.88176 -0.87444 -0.44244 -0.41869 -0.41223 -0.41075 -0.40942 -0.40293 -0.39146 -0.36699 -0.36173 -0.30650 -0.29628 -0.29269 -0.28754 -0.28589 -0.27509 -0.27321 -0.26837 -0.25156 -0.24826 -0.23208 -0.22379 -0.21045 -0.20196 -0.19900 -0.19529 -0.19293 -0.18667 0.10366 0.13409 0.13706 0.14259 0.18817 0.19515 0.19855 0.20851 0.20922 0.23878 0.25082 0.25503 0.25898 0.26072 0.26502 0.27600 0.28064 0.28858 0.30129 0.30667 0.31754 0.32422 0.32964 0.33486 0.33994 0.34221 0.34652 0.36094 0.36316 0.37346 0.37884 0.38423 0.39424 0.40236 0.40285 0.41051 0.41988 0.42652 0.43154 0.43515 0.46411 0.47010 0.47790 0.48384 0.49961 0.52581 0.52941 0.54864 0.55690 0.56655 0.59075 0.59761 0.62097 0.62827 0.64497 0.64788 0.65366 0.65906 0.67864 0.68034 0.68817 0.69534 0.70828 0.73026 0.74833 0.75711 0.77301 0.77692 0.81053 0.88975 1.05916 1.07023 1.08170 1.09074 1.10184 1.11247 1.12817 1.12955 1.13075 1.14316 1.15175 1.15562 1.17132 1.17663 1.18712 1.21794 1.22970 1.23877 1.29209 1.29677 1.35662 1.37086 1.38602 1.39898 1.40989 1.42525 1.43436 1.45012 1.46149 1.47775 1.48263 1.49100 1.50345 1.52070 1.52942 1.53945 1.54234 1.54775 1.55319 1.57369 1.57695 1.58565 1.60629 1.61285 1.62216 1.63811 1.65924 1.68657 1.69026 1.70186 1.73451 1.76881 1.78780 1.83531 1.84465 1.87414 1.87761 1.90324 1.90837 1.95760 2.14470 2.16040 2.17079 2.19645 2.22566 2.23713 2.27866 2.30758 2.31690 2.34896 2.36571 2.38395 2.43795 2.45206 2.47535 2.52748 2.55814 2.61732 2.71225 2.75047 2.77975 2.78323 2.79774 2.82002 2.84802 2.88022 2.88671 2.96126 3.19121 3.21050 3.23579 3.23669 3.24323 3.24936 3.26054 3.27085 3.27432 3.28347 3.29159 3.32162 3.36159 3.44724 3.46949 3.48141 3.48602 3.52793 3.64806 3.78483 3.81033 3.84120 3.85802 3.91988 3.93608 3.94097 3.94472 3.96123 3.97114 3.97941 4.01068 4.01288 4.02166 4.03621 4.04317 4.04695 4.07793 4.09511 4.11893 4.24057 4.37775 4.39112 4.50040 4.79215 4.79753 5.09382 5.13414 5.14665 5.17715 5.22288 5.24005 5.42972 5.47337 5.49009 5.52112 5.54909 5.60012 5.69888 5.75679 5.78298 5.79462 5.81143 5.87085 6.44372 6.45994 6.47150 6.53449 6.56160 6.58263 6.59522 6.73156 6.75778 14.70698 50.00013 50.01667 50.03423 50.04299 50.05937 50.08353 66.96815 66.98361 66.99267 1-A. -0.2304 -0.4566 -1.1666 1.2738 -93.9475 -87.6679 -72.6846 -1.6212 -0.2524 -0.2085 -9.1808 -2.9012 12.0821 -1.6212 -0.2524 -0.2085 17.6978 -32.2985 -7.4449 -27.9180 -5.0839 3.8964 28.4220 -12.9496 0.3312 -3.3697 -1419.9288 -1007.9268 -550.5117 -92.8081 -7.9208 -57.1786 0.3149 -8.5631 -19.3578 -465.2142 -342.4521 -245.5691 12.4402 17.0219 14.9322 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:-1.4009,.1272,.2087;-.6169,.3511,1.3983;-2.7175,-.1732,.5789;-1.3501,1.3199,-.5573;-.8163,-.9718,-.5654;-1.3436,-1.7643,-.436;.032,-1.3187,2.4221;1.7195,-.9553,-2.0229;2.1834,-.5148,.3346;1.093,2.1303,-1.7305;1.2027,1.2902,-2.2175;2.0556,1.2887,.7865;1.1831,1.1878,1.1963;.1784,2.0729,-1.4114;1.8578,1.7057,-.0776;1.0893,-.5649,-2.6503;.2441,-.6968,-2.183;.5698,-2.1026,2.6006;1.2243,-2.0786,1.8847;1.9282,-1.416,.0446;.965,-1.3319,-.0917; 0.000000 1.442181 0.000000 1.400284 2.314967 0.000000 1.418434 2.302289 2.321712 0.000000 1.465884 2.376058 2.358392 2.353066 0.000000 1.999187 2.892689 2.334391 3.086603 0.960680 0.000000 3.007106 2.063337 3.502732 4.212967 3.124847 3.203035 0.000000 3.986101 4.343927 5.202747 4.092307 2.924858 3.543356 4.768409 0.000000 3.643509 3.118094 4.918875 4.080095 3.164893 3.820286 3.103592 2.442751 0.000000 3.740703 3.984791 5.015989 2.828778 3.824398 4.772946 5.501408 3.162129 3.528507 0.000000 3.744085 4.155326 5.032905 3.045317 3.452912 4.357489 5.450050 2.312446 3.276176 0.977222 0.000000 3.691911 2.897440 4.996278 3.661334 3.896783 4.729686 3.683550 3.611315 1.863712 2.823162 3.122779 0.000000 2.962702 1.995212 4.177183 3.083825 3.430024 4.214733 3.018319 3.904371 2.154542 3.076162 3.415442 0.969133 0.000000 2.984085 3.389881 4.170467 1.905966 3.312892 4.241699 5.120544 3.452396 3.710112 0.970413 1.520407 2.994943 2.931415 0.000000 3.632163 3.183821 4.989454 3.266401 3.815408 4.734787 4.327653 3.299168 2.281810 1.870137 2.276234 0.979602 1.531685 2.175861 0.000000 3.854069 4.487810 5.007296 3.726037 2.853680 3.501511 5.235910 0.971169 3.179441 2.847793 1.908265 4.022555 4.228099 3.053241 3.516362 0.000000 3.017512 3.829444 4.083360 3.041602 1.953654 2.590851 4.651703 1.506365 3.183060 2.986257 2.206396 4.005169 3.981584 2.875882 3.578887 0.974692 0.000000 3.818000 2.979009 4.314710 5.037097 3.636441 3.605147 0.967297 4.900548 3.203036 6.078662 5.926770 4.123023 3.629732 5.803840 4.830577 5.496047 4.996558 0.000000 3.816596 3.087055 4.568796 4.913353 3.375218 3.475487 1.512557 4.095954 2.401679 5.549973 5.308306 3.638098 3.338403 5.403101 4.309596 4.782881 4.406433 0.970276 0.000000 3.673101 3.381185 4.838731 4.312192 2.846364 3.325272 3.042616 2.128522 0.980415 4.052780 3.601036 2.807495 2.943006 4.165869 3.124864 2.948011 2.883714 2.974878 2.078597 0.000000 2.795841 2.748560 3.918326 3.550863 1.878020 2.373849 2.681319 2.107351 1.527664 3.832670 3.384017 2.971246 2.838219 3.735416 3.166126 2.674011 2.301460 2.828171 2.128597 0.976485 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:.7967,-1.2794,-.0357;1.2212,-.3619,.9928;1.8324,-2.185,-.2962;-.3533,-1.9519,.4513;.4449,-.5316,-1.2465;1.155,-.6175,-1.8878;2.4563,1.1872,.4163;-1.8518,1.239,-1.627;-.4969,2.1182,.2055;-2.7579,-.5145,.8435;-2.7894,-.2044,-.0827;-.9268,1.3781,1.861;-.1618,.7831,1.863;-2.0614,-1.1897,.8177;-1.6766,.7891,1.6366;-2.208,.3546,-1.8121;-1.3983,-.1876,-1.7952;2.699,2.0307,.0097;1.8412,2.3837,-.275;-.1805,2.1947,-.7193;.1307,1.2899,-.9143; 0.8745620 0.7640748 0.5939059 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= 2.27D-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 -9.06471167e-02 -1.79631759e-01 -4.58975657e-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 0.000093561 -0.002506946 -0.002237979 0.007520122 0.000429012 0.006367761 -0.008146940 -0.003058848 0.002476809 0.003634719 0.008009900 -0.006460584 0.005033100 -0.002576881 -0.002516129 -0.001896112 -0.001272543 0.000633492 -0.003725455 0.005833383 -0.000569757 0.002065401 -0.002479373 0.002703504 0.001672564 0.001068769 0.001178638 0.003207586 0.001782854 0.000868811 0.000318131 -0.001703580 -0.002693155 0.003282838 -0.001381884 0.000162009 -0.005081658 -0.000159003 0.002850695 -0.005728380 -0.000430608 0.001459216 0.000128877 0.002354789 -0.001758502 0.001363961 0.002486077 -0.002319477 -0.004425415 -0.001172718 0.001449919 -0.000339967 -0.004525732 0.003279759 0.003878496 0.000329893 -0.004234848 0.001676534 -0.001828656 0.000203899 -0.004531960 0.000802096 -0.000844082 0.008146940 0.003258017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.053697519493 -783.053698384364 -0.000000864871 -783.053698380567 0.000000003797 -783.053698398117 -0.000000017551 -783.053698398333 -0.000000000216 -783.053698398364 -0.000000000031 -783.053698398 6 7.806896039755e+02 -3.219380060487e+03 9.820133524205e+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) PT8608.700S Wed Jun 28 08:52:49 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 1.071211 -0.502952 -0.417486 -0.478052 -0.939890 0.298141 0.283413 0.339386 0.413159 -0.689907 0.379532 -0.703587 0.289702 0.294115 0.393487 -0.635127 0.290445 -0.574596 0.297095 -0.792816 0.384724 -1.00000 -24.51817 -24.51701 -24.51085 -19.00701 -19.00612 -18.99774 -18.99588 -18.99488 -18.98392 -6.73041 -1.06949 -1.02728 -1.02548 -0.90508 -0.89234 -0.89058 -0.88382 -0.87642 -0.87035 -0.45168 -0.41559 -0.40960 -0.40674 -0.40373 -0.39590 -0.38771 -0.37318 -0.36902 -0.31947 -0.29661 -0.29422 -0.28859 -0.28488 -0.27752 -0.27251 -0.26563 -0.25323 -0.25086 -0.24122 -0.23161 -0.20500 -0.20306 -0.19607 -0.19292 -0.18753 -0.17951 0.10243 0.13277 0.14035 0.14141 0.18632 0.19934 0.20347 0.21094 0.21789 0.24024 0.25677 0.25890 0.26288 0.26743 0.27062 0.27535 0.28395 0.29436 0.30217 0.30983 0.31663 0.32632 0.33000 0.33778 0.34298 0.34815 0.34986 0.35814 0.36214 0.36946 0.37584 0.38032 0.39049 0.39957 0.40337 0.41211 0.41564 0.41957 0.42803 0.43540 0.45242 0.46193 0.47071 0.48266 0.50453 0.51716 0.53480 0.54491 0.55526 0.56275 0.59262 0.60232 0.61740 0.63087 0.64046 0.64919 0.65836 0.66956 0.67980 0.68236 0.68758 0.69946 0.70850 0.72623 0.74524 0.75955 0.76206 0.77963 0.80294 0.89704 1.05474 1.06856 1.07870 1.08918 1.10355 1.12152 1.12761 1.13297 1.14304 1.15098 1.15695 1.16309 1.17464 1.17904 1.19133 1.21030 1.22485 1.23877 1.26858 1.29202 1.36408 1.38178 1.39398 1.40328 1.40981 1.42001 1.43515 1.45370 1.45798 1.47580 1.48535 1.49068 1.50282 1.52172 1.52699 1.53298 1.54025 1.54612 1.55550 1.57628 1.58113 1.58743 1.59916 1.61191 1.62554 1.64752 1.67132 1.69946 1.71226 1.72320 1.73373 1.74273 1.78715 1.82768 1.85556 1.85930 1.89240 1.91296 1.92930 1.95373 2.14063 2.17097 2.18635 2.20928 2.24314 2.25597 2.29239 2.30011 2.34150 2.34179 2.37280 2.38366 2.41189 2.44913 2.47822 2.50422 2.52989 2.63584 2.70148 2.75130 2.76480 2.78038 2.81584 2.83114 2.85230 2.86792 2.88546 2.96756 3.16889 3.21483 3.23728 3.24299 3.24633 3.25245 3.25948 3.27093 3.27615 3.28481 3.28595 3.31211 3.34491 3.45018 3.47500 3.48121 3.48994 3.53484 3.64066 3.79227 3.80378 3.83193 3.85996 3.91443 3.93063 3.93667 3.94598 3.95940 3.96895 3.97201 3.99723 4.02148 4.02325 4.03988 4.04351 4.04984 4.06903 4.08049 4.10611 4.21970 4.35618 4.36037 4.47692 4.77046 4.78882 5.08848 5.13758 5.15449 5.18604 5.19741 5.22755 5.43838 5.48528 5.50223 5.52373 5.55330 5.60267 5.67736 5.76538 5.78468 5.78918 5.80066 5.85789 6.44942 6.45547 6.46639 6.54149 6.56108 6.58331 6.62094 6.73875 6.76018 14.67284 50.01039 50.02119 50.03411 50.04227 50.04926 50.08094 66.95758 66.97676 66.98210 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 1.131909 -0.513108 -0.429709 -0.479915 -0.985804 0.308630 0.281649 0.297172 0.390671 -0.667203 0.364734 -0.696171 0.290178 0.283979 0.383533 -0.639163 0.343042 -0.589211 0.298718 -0.751605 0.377674 -1.00000 -1.65447846e-01 -4.91455554e-01 -6.35864573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4205 -1.2492 -1.6162 2.0855 -94.9406 -86.8535 -72.1317 -4.4625 -1.2969 -0.1895 -10.2987 -2.2115 12.5102 -4.4625 -1.2969 -0.1895 2.3251 -20.0360 -5.2206 -29.6812 -18.3276 -0.0625 28.1996 -18.4236 -2.1492 0.7547 -1413.4732 -993.1509 -542.4865 -125.9961 12.1361 -23.5605 -4.7812 -26.7744 -18.1134 -423.0252 -319.9594 -253.2219 4.4759 10.3491 5.2733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0536984 8.996E-9 2.077E-5 0.2229351,3.2823753,-3.5053105,1.3130756,1.6783522,8.3534793 C01 [X(B1F3H11O6)] -0.4649194 -0.214887 -0.6410139 -0.000013986 0.000020187 -0.000059718 0.000028342 -0.000006256 0.000015754 -0.000001556 -0.000002477 0.000004484 -0.000008204 -0.000024025 0.000034072 -0.000006595 0.000016480 0.000022053 0.000001926 0.000000636 -0.000003352 -0.000019235 -0.000011925 0.000014451 -0.000016522 0.000008471 0.000035597 -0.000019063 -0.000015190 0.000017910 0.000009725 -0.000032382 0.000040749 -0.000015496 0.000016853 0.000020047 0.000011619 0.000002029 -0.000008495 0.000003028 -0.000012299 -0.000002322 -0.000008595 0.000027980 -0.000026613 -0.000007961 0.000021400 -0.000026474 0.000015422 -0.000041587 -0.000034972 0.000002594 0.000028430 0.000011005 0.000025742 0.000020745 -0.000014321 -0.000015206 -0.000017084 0.000002767 -0.000004595 0.000015904 -0.000032560 0.000038615 -0.000015888 -0.000010061 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:-1.4009,.1272,.2087;-.6169,.3511,1.3983;-2.7175,-.1732,.5789;-1.3501,1.3199,-.5573;-.8163,-.9718,-.5654;-1.3436,-1.7643,-.436;.032,-1.3187,2.4221;1.7195,-.9553,-2.0229;2.1834,-.5148,.3346;1.093,2.1303,-1.7305;1.2027,1.2902,-2.2175;2.0556,1.2887,.7865;1.1831,1.1878,1.1963;.1784,2.0729,-1.4114;1.8578,1.7057,-.0776;1.0893,-.5649,-2.6503;.2441,-.6968,-2.183;.5698,-2.1026,2.6006;1.2243,-2.0786,1.8847;1.9282,-1.416,.0446;.965,-1.3319,-.0917; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization acidity/ CONF6 gas EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4009,.1272,.2087;-.6169,.3511,1.3983;-2.7175,-.1732,.5789;-1.3501,1.3199,-.5573;-.8163,-.9718,-.5654;-1.3436,-1.7643,-.436;.032,-1.3187,2.4221;1.7195,-.9553,-2.0229;2.1834,-.5148,.3346;1.093,2.1303,-1.7305;1.2027,1.2902,-2.2175;2.0556,1.2887,.7865;1.1831,1.1878,1.1963;.1784,2.0729,-1.4114;1.8578,1.7057,-.0776;1.0893,-.5649,-2.6503;.2441,-.6968,-2.183;.5698,-2.1026,2.6006;1.2243,-2.0786,1.8847;1.9282,-1.416,.0446;.965,-1.3319,-.0917; Optimization acidity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas/CONF6/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 R23 R24 R25 1 1 1 1 2 4 5 5 7 8 8 8 9 9 10 10 10 11 12 12 16 18 19 19 20 2 3 4 5 7 14 6 21 18 16 20 21 12 20 11 14 15 16 13 15 17 19 20 21 21 1.4422 1.4003 1.4184 1.4659 2.0633 1.906 0.9607 1.878 0.9673 0.9712 2.1285 2.1074 1.8637 0.9804 0.9772 0.9704 1.8701 1.9083 0.9691 0.9796 0.9747 0.9703 2.0786 2.1286 0.9765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 1 6 2 16 16 12 11 11 14 10 9 9 13 4 8 8 11 7 18 18 8 8 9 9 5 5 8 1 1 1 1 1 1 2 4 5 5 5 7 8 8 9 10 10 10 11 12 12 12 14 16 16 16 18 19 19 20 20 20 20 21 21 21 3 4 5 4 5 5 7 14 6 21 21 18 20 21 20 14 15 15 16 13 15 15 10 11 17 17 19 20 21 9 19 19 21 8 19 19 109.0517 107.1834 109.5801 110.9075 110.719 109.3248 117.0384 127.081 109.1737 112.8827 109.1769 157.2612 141.0889 115.5632 160.6218 102.6384 101.5026 94.666 160.3998 93.6411 102.2319 103.6233 157.9087 101.8758 101.4537 94.2655 102.6392 152.8101 127.7033 96.5379 153.5973 96.8523 102.6411 94.2523 114.6474 150.457 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 10 5 10 5 15 21 15 21 12 20 12 20 1 7 1 7 -1 -1 -2 -2 164.3418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 186.8658 174.7898 186.0856 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 6 1 1 6 6 2 20 20 21 21 16 16 16 16 20 20 12 12 12 14 15 11 11 14 14 11 15 10 10 7 7 18 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 7 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 18 18 19 19 19 19 2 2 2 4 4 4 5 5 5 5 5 5 7 14 20 20 21 21 21 21 18 16 16 16 16 20 20 21 21 12 12 20 20 20 11 11 12 12 12 12 14 14 16 16 19 19 20 20 21 21 7 7 7 14 14 14 6 21 6 21 6 21 18 10 9 9 8 19 8 19 19 11 17 11 17 9 19 5 19 13 15 8 19 21 16 16 9 13 9 13 4 4 8 17 20 21 8 9 5 8 79.2169 -160.6527 -42.1216 66.3428 -174.7177 -52.3536 103.343 -18.2745 -16.9851 -138.6026 -139.462 98.9205 74.7634 7.3451 -27.1594 -150.7097 -120.3282 65.9761 118.0561 -55.6396 4.8422 73.3779 -23.5232 83.3909 -13.5103 -80.9427 39.1174 9.4137 177.7357 36.8971 -67.8938 74.5111 -82.6812 -2.0052 -41.5176 55.9928 -7.9166 -102.1544 94.9631 0.7252 51.3824 -51.5231 -72.75 29.9102 -16.2359 -31.6421 -46.1308 73.8654 -11.7794 -178.9477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00053 0.00059 0.00078 0.00091 0.00115 0.00157 0.00199 0.00247 0.00275 0.00324 0.00429 0.00448 0.00508 0.00576 0.00622 0.00801 0.00909 0.00921 0.01057 0.01087 0.01225 0.01354 0.01553 0.01707 0.02262 0.02342 0.02580 0.02830 0.03312 0.03705 0.03925 0.05269 0.06243 0.07459 0.08042 0.08357 0.09851 0.10507 0.10707 0.11653 0.12129 0.21256 0.22576 0.25298 0.36274 0.36906 0.43713 0.44763 0.46763 0.47851 0.48484 0.48807 0.48991 0.49840 0.50788 0.54279 Angle between quadratic step and forces= 68.16 degrees. 1 2 3 0.00138101 0.00000289 0.00000000 0.00000476 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.72533 2.64615 2.68045 2.77012 3.89914 3.60175 1.81542 3.54894 1.82793 1.83524 4.02232 3.98232 3.52191 1.85272 1.84668 1.83381 3.53405 3.60610 1.83140 1.85118 1.84190 1.83356 3.92798 4.02246 1.84529 1.90331 1.87070 1.91253 1.93570 1.93241 1.90808 2.04271 2.21798 1.90544 1.97017 1.90550 2.74473 2.46247 2.01696 2.80338 1.79138 1.77155 1.65223 2.79950 1.63435 1.78428 1.80857 2.75603 1.77807 1.77070 1.64524 1.79139 2.66704 2.22884 1.68490 2.68078 1.69039 1.79143 1.64501 2.00097 2.62597 2.86831 3.26142 3.05066 3.24781 1.38260 -2.80392 -0.73516 1.15790 -3.04940 -0.91374 1.80368 -0.31895 -0.29645 -2.41907 -2.43407 1.72649 1.30487 0.12820 -0.47402 -2.63038 -2.10012 1.15150 2.06047 -0.97109 0.08451 1.28069 -0.41056 1.45545 -0.23580 -1.41272 0.68273 0.16430 3.10207 0.64398 -1.18497 1.30046 -1.44306 -0.03500 -0.72462 0.97726 -0.13817 -1.78293 1.65742 0.01266 0.89679 -0.89925 -1.26973 0.52203 -0.28337 -0.55226 -0.80513 1.28920 -0.20559 -3.12323 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00008 -0.00015 -0.00006 -0.00062 0.00163 -0.00002 0.00144 -0.00000 0.00014 -0.00598 -0.00407 -0.00083 0.00005 -0.00001 -0.00004 -0.00254 0.00025 -0.00001 0.00012 -0.00002 -0.00008 0.00208 0.00111 -0.00010 0.00006 -0.00002 -0.00022 -0.00007 -0.00010 0.00034 0.00128 -0.00070 -0.00004 0.00016 0.00125 -0.00093 0.00273 0.00204 0.00112 0.00035 -0.00058 0.00197 0.00096 -0.00063 0.00069 -0.00011 -0.00173 -0.00062 -0.00031 -0.00194 0.00022 0.00069 0.00124 -0.00023 0.00090 -0.00168 0.00006 -0.00001 0.00074 -0.00013 0.00046 0.00081 -0.00039 0.00199 -0.00192 -0.00198 -0.00169 0.00070 0.00073 0.00079 0.00336 0.00169 0.00350 0.00183 0.00342 0.00174 0.00502 -0.00478 -0.00023 -0.00157 0.00002 -0.00284 -0.00092 -0.00378 -0.00592 0.00026 0.00251 0.00028 0.00253 -0.00092 -0.00466 -0.00266 0.00281 0.00411 0.00430 -0.00343 -0.00337 -0.00413 -0.00377 -0.00177 -0.00076 -0.00021 -0.00010 0.00045 0.00358 0.00365 0.00438 0.00353 0.00417 0.00239 0.00065 -0.00280 0.00028 -0.00568 0.00011 0.00008 -0.00015 -0.00006 -0.00062 0.00163 -0.00002 0.00144 -0.00000 0.00014 -0.00598 -0.00406 -0.00083 0.00005 -0.00001 -0.00004 -0.00254 0.00025 -0.00001 0.00012 -0.00002 -0.00008 0.00208 0.00111 -0.00011 0.00006 -0.00002 -0.00022 -0.00007 -0.00010 0.00034 0.00127 -0.00070 -0.00004 0.00016 0.00125 -0.00093 0.00273 0.00204 0.00112 0.00035 -0.00058 0.00197 0.00096 -0.00063 0.00069 -0.00011 -0.00173 -0.00062 -0.00031 -0.00194 0.00022 0.00069 0.00124 -0.00023 0.00090 -0.00168 0.00006 -0.00001 0.00074 -0.00013 0.00046 0.00081 -0.00040 0.00200 -0.00192 -0.00198 -0.00170 0.00070 0.00073 0.00079 0.00336 0.00169 0.00350 0.00183 0.00342 0.00174 0.00502 -0.00478 -0.00023 -0.00157 0.00003 -0.00284 -0.00092 -0.00379 -0.00592 0.00026 0.00250 0.00028 0.00253 -0.00092 -0.00466 -0.00266 0.00281 0.00411 0.00430 -0.00343 -0.00337 -0.00413 -0.00377 -0.00177 -0.00076 -0.00021 -0.00010 0.00045 0.00358 0.00365 0.00438 0.00353 0.00417 0.00239 0.00065 -0.00280 0.00028 -0.00568 2.72544 2.64623 2.68030 2.77006 3.89852 3.60338 1.81540 3.55038 1.82792 1.83538 4.01634 3.97825 3.52108 1.85277 1.84667 1.83378 3.53151 3.60635 1.83139 1.85130 1.84188 1.83347 3.93005 4.02357 1.84518 1.90337 1.87069 1.91231 1.93564 1.93231 1.90842 2.04398 2.21728 1.90540 1.97033 1.90675 2.74379 2.46519 2.01900 2.80449 1.79172 1.77097 1.65420 2.80047 1.63372 1.78497 1.80845 2.75429 1.77744 1.77039 1.64330 1.79161 2.66772 2.23008 1.68467 2.68168 1.68872 1.79149 1.64500 2.00171 2.62584 2.86877 3.26223 3.05026 3.24980 1.38067 -2.80590 -0.73686 1.15860 -3.04867 -0.91295 1.80704 -0.31726 -0.29295 -2.41725 -2.43065 1.72823 1.30989 0.12342 -0.47425 -2.63195 -2.10010 1.14866 2.05955 -0.97488 0.07859 1.28094 -0.40805 1.45572 -0.23327 -1.41364 0.67807 0.16164 3.10489 0.64809 -1.18067 1.29704 -1.44643 -0.03912 -0.72839 0.97549 -0.13893 -1.78314 1.65732 0.01311 0.90038 -0.89560 -1.26535 0.52556 -0.27920 -0.54986 -0.80449 1.28639 -0.20531 -3.12890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000009 0.006963 0.001381 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.993726e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 673.6462795156 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) -0.0228738229 0.000000 1.442181 0.000000 1.400284 2.314967 0.000000 1.418434 2.302289 2.321712 0.000000 1.465884 2.376058 2.358392 2.353066 0.000000 1.999187 2.892689 2.334391 3.086603 0.960680 0.000000 3.007106 2.063337 3.502732 4.212967 3.124847 3.203035 0.000000 3.986101 4.343927 5.202747 4.092307 2.924858 3.543356 4.768409 0.000000 3.643509 3.118094 4.918875 4.080095 3.164893 3.820286 3.103592 2.442751 0.000000 3.740703 3.984791 5.015989 2.828778 3.824398 4.772946 5.501408 3.162129 3.528507 0.000000 3.744085 4.155326 5.032905 3.045317 3.452912 4.357489 5.450050 2.312446 3.276176 0.977222 0.000000 3.691911 2.897440 4.996278 3.661334 3.896783 4.729686 3.683550 3.611315 1.863712 2.823162 3.122779 0.000000 2.962702 1.995212 4.177183 3.083825 3.430024 4.214733 3.018319 3.904371 2.154542 3.076162 3.415442 0.969133 0.000000 2.984085 3.389881 4.170467 1.905966 3.312892 4.241699 5.120544 3.452396 3.710112 0.970413 1.520407 2.994943 2.931415 0.000000 3.632163 3.183821 4.989454 3.266401 3.815408 4.734787 4.327653 3.299168 2.281810 1.870137 2.276234 0.979602 1.531685 2.175861 0.000000 3.854069 4.487810 5.007296 3.726037 2.853680 3.501511 5.235910 0.971169 3.179441 2.847793 1.908265 4.022555 4.228099 3.053241 3.516362 0.000000 3.017512 3.829444 4.083360 3.041602 1.953654 2.590851 4.651703 1.506365 3.183060 2.986257 2.206396 4.005169 3.981584 2.875882 3.578887 0.974692 0.000000 3.818000 2.979009 4.314710 5.037097 3.636441 3.605147 0.967297 4.900548 3.203036 6.078662 5.926770 4.123023 3.629732 5.803840 4.830577 5.496047 4.996558 0.000000 3.816596 3.087055 4.568796 4.913353 3.375218 3.475487 1.512557 4.095954 2.401679 5.549973 5.308306 3.638098 3.338403 5.403101 4.309596 4.782881 4.406433 0.970276 0.000000 3.673101 3.381185 4.838731 4.312192 2.846364 3.325272 3.042616 2.128522 0.980415 4.052780 3.601036 2.807495 2.943006 4.165869 3.124864 2.948011 2.883714 2.974878 2.078597 0.000000 2.795841 2.748560 3.918326 3.550863 1.878020 2.373849 2.681319 2.107351 1.527664 3.832670 3.384017 2.971246 2.838219 3.735416 3.166126 2.674011 2.301460 2.828171 2.128597 0.976485 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:.7967,-1.2794,-.0357;1.2212,-.3619,.9928;1.8324,-2.185,-.2962;-.3533,-1.9519,.4513;.4449,-.5316,-1.2465;1.155,-.6175,-1.8878;2.4563,1.1872,.4163;-1.8518,1.239,-1.627;-.4969,2.1182,.2055;-2.7579,-.5145,.8435;-2.7894,-.2044,-.0827;-.9268,1.3781,1.861;-.1618,.7831,1.863;-2.0614,-1.1897,.8177;-1.6766,.7891,1.6366;-2.208,.3546,-1.8121;-1.3983,-.1876,-1.7952;2.699,2.0307,.0097;1.8412,2.3837,-.275;-.1805,2.1947,-.7193;.1307,1.2899,-.9143; 0.8745620 0.7640748 0.5939059 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= 2.27D-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 -783.053698398365 -783.053698398 1 7.806896116873e+02 -3.219380085363e+03 9.820133695847e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.45D+01 1.05D+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= 3.19D+00 2.35D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.72D-02 2.02D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.63D-04 1.23D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.37D-07 7.38D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.74D-10 2.33D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.03D-13 5.64D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.06D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 369 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.426 0.966 67.856 -0.441 0.426 66.250 83.934 -0.650 81.304 -0.942 0.019 79.232 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3307.700S Wed Jun 28 08:59:43 2023 -24.51817 -24.51701 -24.51085 -19.00701 -19.00612 -18.99774 -18.99588 -18.99488 -18.98392 -6.73041 -1.06949 -1.02728 -1.02548 -0.90508 -0.89234 -0.89058 -0.88382 -0.87642 -0.87035 -0.45168 -0.41559 -0.40960 -0.40674 -0.40373 -0.39590 -0.38771 -0.37318 -0.36902 -0.31947 -0.29661 -0.29422 -0.28859 -0.28488 -0.27752 -0.27251 -0.26563 -0.25323 -0.25086 -0.24122 -0.23161 -0.20500 -0.20306 -0.19607 -0.19292 -0.18753 -0.17951 0.10243 0.13277 0.14035 0.14141 0.18632 0.19934 0.20347 0.21094 0.21789 0.24024 0.25677 0.25890 0.26288 0.26743 0.27062 0.27535 0.28395 0.29436 0.30217 0.30983 0.31663 0.32632 0.33000 0.33778 0.34298 0.34815 0.34986 0.35814 0.36214 0.36946 0.37584 0.38032 0.39049 0.39957 0.40337 0.41211 0.41564 0.41957 0.42803 0.43540 0.45242 0.46193 0.47071 0.48266 0.50453 0.51716 0.53480 0.54491 0.55526 0.56275 0.59262 0.60232 0.61740 0.63087 0.64046 0.64919 0.65836 0.66956 0.67980 0.68236 0.68758 0.69946 0.70850 0.72623 0.74524 0.75955 0.76206 0.77963 0.80294 0.89704 1.05474 1.06856 1.07870 1.08918 1.10355 1.12152 1.12761 1.13297 1.14304 1.15098 1.15695 1.16309 1.17464 1.17904 1.19133 1.21030 1.22485 1.23877 1.26858 1.29202 1.36408 1.38178 1.39398 1.40328 1.40981 1.42001 1.43515 1.45370 1.45798 1.47580 1.48535 1.49068 1.50282 1.52172 1.52699 1.53298 1.54025 1.54612 1.55550 1.57628 1.58113 1.58743 1.59916 1.61191 1.62554 1.64752 1.67132 1.69946 1.71226 1.72320 1.73373 1.74273 1.78715 1.82768 1.85556 1.85930 1.89240 1.91296 1.92930 1.95373 2.14063 2.17096 2.18635 2.20928 2.24314 2.25597 2.29239 2.30011 2.34150 2.34179 2.37280 2.38366 2.41189 2.44913 2.47822 2.50422 2.52989 2.63584 2.70148 2.75130 2.76480 2.78038 2.81584 2.83114 2.85230 2.86792 2.88546 2.96756 3.16889 3.21483 3.23728 3.24299 3.24633 3.25245 3.25948 3.27093 3.27615 3.28481 3.28595 3.31211 3.34491 3.45018 3.47500 3.48121 3.48994 3.53484 3.64066 3.79227 3.80378 3.83193 3.85996 3.91443 3.93063 3.93667 3.94598 3.95940 3.96895 3.97201 3.99723 4.02148 4.02325 4.03988 4.04351 4.04984 4.06903 4.08049 4.10611 4.21970 4.35618 4.36037 4.47692 4.77046 4.78882 5.08848 5.13758 5.15449 5.18604 5.19741 5.22755 5.43838 5.48528 5.50223 5.52373 5.55330 5.60267 5.67736 5.76538 5.78468 5.78918 5.80066 5.85789 6.44942 6.45547 6.46639 6.54149 6.56108 6.58331 6.62094 6.73875 6.76018 14.67284 50.01039 50.02119 50.03411 50.04227 50.04926 50.08094 66.95758 66.97676 66.98210 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 1.131909 -0.513108 -0.429709 -0.479915 -0.985804 0.308630 0.281649 0.297172 0.390671 -0.667203 0.364734 -0.696171 0.290178 0.283979 0.383533 -0.639164 0.343042 -0.589211 0.298718 -0.751605 0.377674 -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 1.131909 -0.513108 -0.429709 -0.479915 -0.677174 -0.018491 -0.022460 0.001050 -0.008843 0.016740 -1.00000 -1.65447165e-01 -4.91455552e-01 -6.35864674e-01 7.24255952e+01 9.65816795e-01 6.78559576e+01 -4.40542920e-01 4.26072361e-01 6.62503301e+01 -3.6640 -2.5658 -0.0005 0.0005 0.0007 6.0877 37.3256 54.1417 66.3835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4009,.1272,.2087;-.6169,.3511,1.3983;-2.7175,-.1732,.5789;-1.3501,1.3199,-.5573;-.8163,-.9718,-.5654;-1.3436,-1.7643,-.436;.032,-1.3187,2.4221;1.7195,-.9553,-2.0229;2.1834,-.5148,.3346;1.093,2.1303,-1.7305;1.2027,1.2902,-2.2175;2.0556,1.2887,.7865;1.1831,1.1878,1.1963;.1784,2.0729,-1.4114;1.8578,1.7057,-.0776;1.0893,-.5649,-2.6503;.2441,-.6968,-2.183;.5698,-2.1026,2.6006;1.2243,-2.0786,1.8847;1.9282,-1.416,.0446;.965,-1.3319,-.0917; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 673.6462795156 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) -0.0228738229 0.000000 1.442181 0.000000 1.400284 2.314967 0.000000 1.418434 2.302289 2.321712 0.000000 1.465884 2.376058 2.358392 2.353066 0.000000 1.999187 2.892689 2.334391 3.086603 0.960680 0.000000 3.007106 2.063337 3.502732 4.212967 3.124847 3.203035 0.000000 3.986101 4.343927 5.202747 4.092307 2.924858 3.543356 4.768409 0.000000 3.643509 3.118094 4.918875 4.080095 3.164893 3.820286 3.103592 2.442751 0.000000 3.740703 3.984791 5.015989 2.828778 3.824398 4.772946 5.501408 3.162129 3.528507 0.000000 3.744085 4.155326 5.032905 3.045317 3.452912 4.357489 5.450050 2.312446 3.276176 0.977222 0.000000 3.691911 2.897440 4.996278 3.661334 3.896783 4.729686 3.683550 3.611315 1.863712 2.823162 3.122779 0.000000 2.962702 1.995212 4.177183 3.083825 3.430024 4.214733 3.018319 3.904371 2.154542 3.076162 3.415442 0.969133 0.000000 2.984085 3.389881 4.170467 1.905966 3.312892 4.241699 5.120544 3.452396 3.710112 0.970413 1.520407 2.994943 2.931415 0.000000 3.632163 3.183821 4.989454 3.266401 3.815408 4.734787 4.327653 3.299168 2.281810 1.870137 2.276234 0.979602 1.531685 2.175861 0.000000 3.854069 4.487810 5.007296 3.726037 2.853680 3.501511 5.235910 0.971169 3.179441 2.847793 1.908265 4.022555 4.228099 3.053241 3.516362 0.000000 3.017512 3.829444 4.083360 3.041602 1.953654 2.590851 4.651703 1.506365 3.183060 2.986257 2.206396 4.005169 3.981584 2.875882 3.578887 0.974692 0.000000 3.818000 2.979009 4.314710 5.037097 3.636441 3.605147 0.967297 4.900548 3.203036 6.078662 5.926770 4.123023 3.629732 5.803840 4.830577 5.496047 4.996558 0.000000 3.816596 3.087055 4.568796 4.913353 3.375218 3.475487 1.512557 4.095954 2.401679 5.549973 5.308306 3.638098 3.338403 5.403101 4.309596 4.782881 4.406433 0.970276 0.000000 3.673101 3.381185 4.838731 4.312192 2.846364 3.325272 3.042616 2.128522 0.980415 4.052780 3.601036 2.807495 2.943006 4.165869 3.124864 2.948011 2.883714 2.974878 2.078597 0.000000 2.795841 2.748560 3.918326 3.550863 1.878020 2.373849 2.681319 2.107351 1.527664 3.832670 3.384017 2.971246 2.838219 3.735416 3.166126 2.674011 2.301460 2.828171 2.128597 0.976485 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:.7967,-1.2794,-.0357;1.2212,-.3619,.9928;1.8324,-2.185,-.2962;-.3533,-1.9519,.4513;.4449,-.5316,-1.2465;1.155,-.6175,-1.8878;2.4563,1.1872,.4163;-1.8518,1.239,-1.627;-.4969,2.1182,.2055;-2.7579,-.5145,.8435;-2.7894,-.2044,-.0827;-.9268,1.3781,1.861;-.1618,.7831,1.863;-2.0614,-1.1897,.8177;-1.6766,.7891,1.6366;-2.208,.3546,-1.8121;-1.3983,-.1876,-1.7952;2.699,2.0307,.0097;1.8412,2.3837,-.275;-.1805,2.1947,-.7193;.1307,1.2899,-.9143; 0.8745620 0.7640748 0.5939059 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= 2.27D-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 -783.053698398364 -783.053698398 1 7.806896010238e+02 -3.219380083717e+03 9.820133786023e+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. PT43.500S Wed Jun 28 08:59:49 2023 -24.51817 -24.51701 -24.51085 -19.00701 -19.00612 -18.99774 -18.99588 -18.99488 -18.98392 -6.73041 -1.06949 -1.02728 -1.02548 -0.90508 -0.89234 -0.89058 -0.88382 -0.87642 -0.87035 -0.45168 -0.41559 -0.40960 -0.40674 -0.40373 -0.39590 -0.38771 -0.37318 -0.36902 -0.31947 -0.29661 -0.29422 -0.28859 -0.28488 -0.27752 -0.27251 -0.26563 -0.25323 -0.25086 -0.24122 -0.23161 -0.20500 -0.20306 -0.19607 -0.19292 -0.18753 -0.17951 0.10243 0.13277 0.14035 0.14141 0.18632 0.19934 0.20347 0.21094 0.21789 0.24024 0.25677 0.25890 0.26288 0.26743 0.27062 0.27535 0.28395 0.29436 0.30217 0.30983 0.31663 0.32632 0.33000 0.33778 0.34298 0.34815 0.34986 0.35814 0.36214 0.36946 0.37584 0.38032 0.39049 0.39957 0.40337 0.41211 0.41564 0.41957 0.42803 0.43540 0.45242 0.46193 0.47071 0.48266 0.50453 0.51716 0.53480 0.54491 0.55526 0.56275 0.59262 0.60232 0.61740 0.63087 0.64046 0.64919 0.65836 0.66956 0.67980 0.68236 0.68758 0.69946 0.70850 0.72623 0.74524 0.75955 0.76206 0.77963 0.80294 0.89704 1.05474 1.06856 1.07870 1.08918 1.10355 1.12152 1.12761 1.13297 1.14304 1.15098 1.15695 1.16309 1.17464 1.17904 1.19133 1.21030 1.22485 1.23877 1.26858 1.29202 1.36408 1.38178 1.39398 1.40328 1.40981 1.42001 1.43515 1.45370 1.45798 1.47580 1.48535 1.49068 1.50282 1.52172 1.52699 1.53298 1.54025 1.54612 1.55550 1.57628 1.58113 1.58743 1.59916 1.61191 1.62554 1.64752 1.67132 1.69946 1.71226 1.72320 1.73373 1.74273 1.78715 1.82768 1.85556 1.85930 1.89240 1.91296 1.92930 1.95373 2.14063 2.17097 2.18635 2.20928 2.24314 2.25597 2.29239 2.30011 2.34150 2.34179 2.37280 2.38366 2.41189 2.44913 2.47822 2.50422 2.52989 2.63584 2.70148 2.75130 2.76480 2.78038 2.81584 2.83114 2.85230 2.86792 2.88546 2.96756 3.16889 3.21483 3.23728 3.24299 3.24633 3.25245 3.25948 3.27093 3.27615 3.28481 3.28595 3.31211 3.34491 3.45018 3.47500 3.48121 3.48994 3.53484 3.64066 3.79227 3.80378 3.83193 3.85996 3.91443 3.93063 3.93667 3.94598 3.95940 3.96895 3.97201 3.99723 4.02148 4.02325 4.03988 4.04351 4.04984 4.06903 4.08049 4.10611 4.21970 4.35618 4.36037 4.47692 4.77046 4.78882 5.08848 5.13758 5.15449 5.18604 5.19741 5.22755 5.43838 5.48528 5.50223 5.52373 5.55330 5.60267 5.67736 5.76538 5.78468 5.78918 5.80066 5.85789 6.44942 6.45547 6.46639 6.54149 6.56108 6.58331 6.62094 6.73875 6.76018 14.67284 50.01039 50.02119 50.03411 50.04227 50.04926 50.08094 66.95758 66.97676 66.98210 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 1.131909 -0.513108 -0.429709 -0.479915 -0.985804 0.308630 0.281649 0.297172 0.390671 -0.667203 0.364734 -0.696171 0.290178 0.283979 0.383533 -0.639163 0.343042 -0.589211 0.298718 -0.751605 0.377674 -1.00000 -0.4205 -1.2492 -1.6162 2.0855 -94.9406 -86.8535 -72.1317 -4.4625 -1.2969 -0.1895 -10.2987 -2.2115 12.5102 -4.4625 -1.2969 -0.1895 2.3251 -20.0360 -5.2206 -29.6812 -18.3276 -0.0625 28.1996 -18.4236 -2.1492 0.7547 -1413.4732 -993.1509 -542.4865 -125.9961 12.1361 -23.5605 -4.7812 -26.7744 -18.1134 -423.0252 -319.9594 -253.2219 4.4759 10.3491 5.2733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0536984 RMSD=3.201e-09 Dipole=-0.4649198,-0.214887,-0.6410141 Quadrupole=0.2229336,3.2823746,-3.5053081,1.3130754,1.6783532,8.3534792 PG=C01 [X(B1F3H11O6)] 0 -1.4009219066 0.1272173927 0.2087156275 0 -0.6168565137 0.3511059931 1.3982541487 0 -2.7175473516 -0.1731778071 0.5789267365 0 -1.350095759 1.3199275014 -0.5573220096 0 -0.8162820365 -0.9717742961 -0.5653828167 0 -1.3436334357 -1.764284752 -0.4360219787 0 0.0319611347 -1.3186909441 2.4220579609 0 1.7194737758 -0.9553072212 -2.0229366156 0 2.1833595012 -0.5148467458 0.3345701229 0 1.0930257144 2.1303233851 -1.7305231588 0 1.2026934187 1.2902374559 -2.2175454209 0 2.0555612958 1.2887161837 0.7865119551 0 1.1831468378 1.1878106661 1.196304091 0 0.1783792943 2.072912863 -1.4114205594 0 1.857768745 1.7056922665 -0.0775655252 0 1.0892689442 -0.564851268 -2.6502764489 0 0.2441210833 -0.6967523847 -2.1829957616 0 0.5698262542 -2.1025744812 2.6006400796 0 1.2243053374 -2.0785788491 1.8847368573 0 1.9282321344 -1.4159866152 0.0446220632 0 0.9649667767 -1.3319158163 -0.0916642127 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4009,.1272,.2087;-.6169,.3511,1.3983;-2.7175,-.1732,.5789;-1.3501,1.3199,-.5573;-.8163,-.9718,-.5654;-1.3436,-1.7643,-.436;.032,-1.3187,2.4221;1.7195,-.9553,-2.0229;2.1834,-.5148,.3346;1.093,2.1303,-1.7305;1.2027,1.2902,-2.2175;2.0556,1.2887,.7865;1.1831,1.1878,1.1963;.1784,2.0729,-1.4114;1.8578,1.7057,-.0776;1.0893,-.5649,-2.6503;.2441,-.6968,-2.183;.5698,-2.1026,2.6006;1.2243,-2.0786,1.8847;1.9282,-1.416,.0446;.965,-1.3319,-.0917; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 673.6462795156 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) -0.0228738229 0.000000 1.442181 0.000000 1.400284 2.314967 0.000000 1.418434 2.302289 2.321712 0.000000 1.465884 2.376058 2.358392 2.353066 0.000000 1.999187 2.892689 2.334391 3.086603 0.960680 0.000000 3.007106 2.063337 3.502732 4.212967 3.124847 3.203035 0.000000 3.986101 4.343927 5.202747 4.092307 2.924858 3.543356 4.768409 0.000000 3.643509 3.118094 4.918875 4.080095 3.164893 3.820286 3.103592 2.442751 0.000000 3.740703 3.984791 5.015989 2.828778 3.824398 4.772946 5.501408 3.162129 3.528507 0.000000 3.744085 4.155326 5.032905 3.045317 3.452912 4.357489 5.450050 2.312446 3.276176 0.977222 0.000000 3.691911 2.897440 4.996278 3.661334 3.896783 4.729686 3.683550 3.611315 1.863712 2.823162 3.122779 0.000000 2.962702 1.995212 4.177183 3.083825 3.430024 4.214733 3.018319 3.904371 2.154542 3.076162 3.415442 0.969133 0.000000 2.984085 3.389881 4.170467 1.905966 3.312892 4.241699 5.120544 3.452396 3.710112 0.970413 1.520407 2.994943 2.931415 0.000000 3.632163 3.183821 4.989454 3.266401 3.815408 4.734787 4.327653 3.299168 2.281810 1.870137 2.276234 0.979602 1.531685 2.175861 0.000000 3.854069 4.487810 5.007296 3.726037 2.853680 3.501511 5.235910 0.971169 3.179441 2.847793 1.908265 4.022555 4.228099 3.053241 3.516362 0.000000 3.017512 3.829444 4.083360 3.041602 1.953654 2.590851 4.651703 1.506365 3.183060 2.986257 2.206396 4.005169 3.981584 2.875882 3.578887 0.974692 0.000000 3.818000 2.979009 4.314710 5.037097 3.636441 3.605147 0.967297 4.900548 3.203036 6.078662 5.926770 4.123023 3.629732 5.803840 4.830577 5.496047 4.996558 0.000000 3.816596 3.087055 4.568796 4.913353 3.375218 3.475487 1.512557 4.095954 2.401679 5.549973 5.308306 3.638098 3.338403 5.403101 4.309596 4.782881 4.406433 0.970276 0.000000 3.673101 3.381185 4.838731 4.312192 2.846364 3.325272 3.042616 2.128522 0.980415 4.052780 3.601036 2.807495 2.943006 4.165869 3.124864 2.948011 2.883714 2.974878 2.078597 0.000000 2.795841 2.748560 3.918326 3.550863 1.878020 2.373849 2.681319 2.107351 1.527664 3.832670 3.384017 2.971246 2.838219 3.735416 3.166126 2.674011 2.301460 2.828171 2.128597 0.976485 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:.7967,-1.2794,-.0357;1.2212,-.3619,.9928;1.8324,-2.185,-.2962;-.3533,-1.9519,.4513;.4449,-.5316,-1.2465;1.155,-.6175,-1.8878;2.4563,1.1872,.4163;-1.8518,1.239,-1.627;-.4969,2.1182,.2055;-2.7579,-.5145,.8435;-2.7894,-.2044,-.0827;-.9268,1.3781,1.861;-.1618,.7831,1.863;-2.0614,-1.1897,.8177;-1.6766,.7891,1.6366;-2.208,.3546,-1.8121;-1.3983,-.1876,-1.7952;2.699,2.0307,.0097;1.8412,2.3837,-.275;-.1805,2.1947,-.7193;.1307,1.2899,-.9143; 0.8745620 0.7640748 0.5939059 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= 2.27D-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 -783.053698398365 -783.053698398 1 7.806896010238e+02 -3.219380083717e+03 9.820133786023e+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. PT1159.600S Wed Jun 28 09:02:34 2023 -24.51817 -24.51701 -24.51085 -19.00701 -19.00612 -18.99774 -18.99588 -18.99488 -18.98392 -6.73041 -1.06949 -1.02728 -1.02548 -0.90508 -0.89234 -0.89058 -0.88382 -0.87642 -0.87035 -0.45168 -0.41559 -0.40960 -0.40674 -0.40373 -0.39590 -0.38771 -0.37318 -0.36902 -0.31947 -0.29661 -0.29422 -0.28859 -0.28488 -0.27752 -0.27251 -0.26563 -0.25323 -0.25086 -0.24122 -0.23161 -0.20500 -0.20306 -0.19607 -0.19292 -0.18753 -0.17951 0.10243 0.13277 0.14035 0.14141 0.18632 0.19934 0.20347 0.21094 0.21789 0.24024 0.25677 0.25890 0.26288 0.26743 0.27062 0.27535 0.28395 0.29436 0.30217 0.30983 0.31663 0.32632 0.33000 0.33778 0.34298 0.34815 0.34986 0.35814 0.36214 0.36946 0.37584 0.38032 0.39049 0.39957 0.40337 0.41211 0.41564 0.41957 0.42803 0.43540 0.45242 0.46193 0.47071 0.48266 0.50453 0.51716 0.53480 0.54491 0.55526 0.56275 0.59262 0.60232 0.61740 0.63087 0.64046 0.64919 0.65836 0.66956 0.67980 0.68236 0.68758 0.69946 0.70850 0.72623 0.74524 0.75955 0.76206 0.77963 0.80294 0.89704 1.05474 1.06856 1.07870 1.08918 1.10355 1.12152 1.12761 1.13297 1.14304 1.15098 1.15695 1.16309 1.17464 1.17904 1.19133 1.21030 1.22485 1.23877 1.26858 1.29202 1.36408 1.38178 1.39398 1.40328 1.40981 1.42001 1.43515 1.45370 1.45798 1.47580 1.48535 1.49068 1.50282 1.52172 1.52699 1.53298 1.54025 1.54612 1.55550 1.57628 1.58113 1.58743 1.59916 1.61191 1.62554 1.64752 1.67132 1.69946 1.71226 1.72320 1.73373 1.74273 1.78715 1.82768 1.85556 1.85930 1.89240 1.91296 1.92930 1.95373 2.14063 2.17097 2.18635 2.20928 2.24314 2.25597 2.29239 2.30011 2.34150 2.34179 2.37280 2.38366 2.41189 2.44913 2.47822 2.50422 2.52989 2.63584 2.70148 2.75130 2.76480 2.78038 2.81584 2.83114 2.85230 2.86792 2.88546 2.96756 3.16889 3.21483 3.23728 3.24299 3.24633 3.25245 3.25948 3.27093 3.27615 3.28481 3.28595 3.31211 3.34491 3.45018 3.47500 3.48121 3.48994 3.53484 3.64066 3.79227 3.80378 3.83193 3.85996 3.91443 3.93063 3.93667 3.94598 3.95940 3.96895 3.97201 3.99723 4.02148 4.02325 4.03988 4.04351 4.04984 4.06903 4.08049 4.10611 4.21970 4.35618 4.36037 4.47692 4.77046 4.78882 5.08848 5.13758 5.15449 5.18604 5.19741 5.22755 5.43838 5.48528 5.50223 5.52373 5.55330 5.60267 5.67736 5.76538 5.78468 5.78918 5.80066 5.85789 6.44942 6.45547 6.46639 6.54149 6.56108 6.58331 6.62094 6.73875 6.76018 14.67284 50.01039 50.02119 50.03411 50.04227 50.04926 50.08094 66.95758 66.97676 66.98210 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 1.131909 -0.513108 -0.429709 -0.479915 -0.985804 0.308630 0.281649 0.297172 0.390671 -0.667203 0.364734 -0.696171 0.290178 0.283979 0.383533 -0.639163 0.343042 -0.589211 0.298718 -0.751605 0.377674 -1.00000 -0.4205 -1.2492 -1.6162 2.0855 -94.9406 -86.8535 -72.1317 -4.4625 -1.2969 -0.1895 -10.2987 -2.2115 12.5102 -4.4625 -1.2969 -0.1895 2.3251 -20.0360 -5.2206 -29.6812 -18.3276 -0.0625 28.1996 -18.4236 -2.1492 0.7547 -1413.4732 -993.1509 -542.4865 -125.9961 12.1361 -23.5605 -4.7812 -26.7744 -18.1134 -423.0252 -319.9594 -253.2219 4.4759 10.3491 5.2733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0536984 RMSD=3.201e-09 Dipole=-0.4649198,-0.214887,-0.6410141 Quadrupole=0.2229336,3.2823746,-3.5053081,1.3130754,1.6783532,8.3534792 PG=C01 [X(B1F3H11O6)] 0 -1.4009219066 0.1272173927 0.2087156275 0 -0.6168565137 0.3511059931 1.3982541487 0 -2.7175473516 -0.1731778071 0.5789267365 0 -1.350095759 1.3199275014 -0.5573220096 0 -0.8162820365 -0.9717742961 -0.5653828167 0 -1.3436334357 -1.764284752 -0.4360219787 0 0.0319611347 -1.3186909441 2.4220579609 0 1.7194737758 -0.9553072212 -2.0229366156 0 2.1833595012 -0.5148467458 0.3345701229 0 1.0930257144 2.1303233851 -1.7305231588 0 1.2026934187 1.2902374559 -2.2175454209 0 2.0555612958 1.2887161837 0.7865119551 0 1.1831468378 1.1878106661 1.196304091 0 0.1783792943 2.072912863 -1.4114205594 0 1.857768745 1.7056922665 -0.0775655252 0 1.0892689442 -0.564851268 -2.6502764489 0 0.2441210833 -0.6967523847 -2.1829957616 0 0.5698262542 -2.1025744812 2.6006400796 0 1.2243053374 -2.0785788491 1.8847368573 0 1.9282321344 -1.4159866152 0.0446220632 0 0.9649667767 -1.3319158163 -0.0916642127 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4009,.1272,.2087;-.6169,.3511,1.3983;-2.7175,-.1732,.5789;-1.3501,1.3199,-.5573;-.8163,-.9718,-.5654;-1.3436,-1.7643,-.436;.032,-1.3187,2.4221;1.7195,-.9553,-2.0229;2.1834,-.5148,.3346;1.093,2.1303,-1.7305;1.2027,1.2902,-2.2175;2.0556,1.2887,.7865;1.1831,1.1878,1.1963;.1784,2.0729,-1.4114;1.8578,1.7057,-.0776;1.0893,-.5649,-2.6503;.2441,-.6968,-2.183;.5698,-2.1026,2.6006;1.2243,-2.0786,1.8847;1.9282,-1.416,.0446;.965,-1.3319,-.0917; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF6 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 673.6462795156 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) -0.0228738229 0.000000 1.442181 0.000000 1.400284 2.314967 0.000000 1.418434 2.302289 2.321712 0.000000 1.465884 2.376058 2.358392 2.353066 0.000000 1.999187 2.892689 2.334391 3.086603 0.960680 0.000000 3.007106 2.063337 3.502732 4.212967 3.124847 3.203035 0.000000 3.986101 4.343927 5.202747 4.092307 2.924858 3.543356 4.768409 0.000000 3.643509 3.118094 4.918875 4.080095 3.164893 3.820286 3.103592 2.442751 0.000000 3.740703 3.984791 5.015989 2.828778 3.824398 4.772946 5.501408 3.162129 3.528507 0.000000 3.744085 4.155326 5.032905 3.045317 3.452912 4.357489 5.450050 2.312446 3.276176 0.977222 0.000000 3.691911 2.897440 4.996278 3.661334 3.896783 4.729686 3.683550 3.611315 1.863712 2.823162 3.122779 0.000000 2.962702 1.995212 4.177183 3.083825 3.430024 4.214733 3.018319 3.904371 2.154542 3.076162 3.415442 0.969133 0.000000 2.984085 3.389881 4.170467 1.905966 3.312892 4.241699 5.120544 3.452396 3.710112 0.970413 1.520407 2.994943 2.931415 0.000000 3.632163 3.183821 4.989454 3.266401 3.815408 4.734787 4.327653 3.299168 2.281810 1.870137 2.276234 0.979602 1.531685 2.175861 0.000000 3.854069 4.487810 5.007296 3.726037 2.853680 3.501511 5.235910 0.971169 3.179441 2.847793 1.908265 4.022555 4.228099 3.053241 3.516362 0.000000 3.017512 3.829444 4.083360 3.041602 1.953654 2.590851 4.651703 1.506365 3.183060 2.986257 2.206396 4.005169 3.981584 2.875882 3.578887 0.974692 0.000000 3.818000 2.979009 4.314710 5.037097 3.636441 3.605147 0.967297 4.900548 3.203036 6.078662 5.926770 4.123023 3.629732 5.803840 4.830577 5.496047 4.996558 0.000000 3.816596 3.087055 4.568796 4.913353 3.375218 3.475487 1.512557 4.095954 2.401679 5.549973 5.308306 3.638098 3.338403 5.403101 4.309596 4.782881 4.406433 0.970276 0.000000 3.673101 3.381185 4.838731 4.312192 2.846364 3.325272 3.042616 2.128522 0.980415 4.052780 3.601036 2.807495 2.943006 4.165869 3.124864 2.948011 2.883714 2.974878 2.078597 0.000000 2.795841 2.748560 3.918326 3.550863 1.878020 2.373849 2.681319 2.107351 1.527664 3.832670 3.384017 2.971246 2.838219 3.735416 3.166126 2.674011 2.301460 2.828171 2.128597 0.976485 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:.7967,-1.2794,-.0357;1.2212,-.3619,.9928;1.8324,-2.185,-.2962;-.3533,-1.9519,.4513;.4449,-.5316,-1.2465;1.155,-.6175,-1.8878;2.4563,1.1872,.4163;-1.8518,1.239,-1.627;-.4969,2.1182,.2055;-2.7579,-.5145,.8435;-2.7894,-.2044,-.0827;-.9268,1.3781,1.861;-.1618,.7831,1.863;-2.0614,-1.1897,.8177;-1.6766,.7891,1.6366;-2.208,.3546,-1.8121;-1.3983,-.1876,-1.7952;2.699,2.0307,.0097;1.8412,2.3837,-.275;-.1805,2.1947,-.7193;.1307,1.2899,-.9143; 0.8745620 0.7640748 0.5939059 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 4.67D-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 -783.057905830997 -783.094716142601 -0.036810311605 -783.094930507510 -0.000214364909 -783.095316765068 -0.000386257558 -783.095344501326 -0.000027736259 -783.095345633432 -0.000001132105 -783.095345753022 -0.000000119590 -783.095345769349 -0.000000016327 -783.095345769480 -0.000000000131 -783.095345769539 -0.000000000059 -783.095345770 10 7.805531863139e+02 -3.219690848590e+03 9.824189108138e+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. PT1349.700S Wed Jun 28 09:05:24 2023 -24.51324 -24.51269 -24.50704 -19.00446 -19.00035 -18.99537 -18.99316 -18.99144 -18.98257 -6.71749 -1.06320 -1.02183 -1.01990 -0.90028 -0.88737 -0.88557 -0.87853 -0.87226 -0.86629 -0.44519 -0.41072 -0.40514 -0.40211 -0.39898 -0.39145 -0.38360 -0.36778 -0.36356 -0.31530 -0.29329 -0.29122 -0.28631 -0.28252 -0.27497 -0.27009 -0.26368 -0.25068 -0.24866 -0.23817 -0.22756 -0.20279 -0.19900 -0.19395 -0.19029 -0.18550 -0.17862 0.10342 0.13268 0.13968 0.14119 0.18629 0.19881 0.20298 0.20833 0.21602 0.23920 0.25503 0.25714 0.26112 0.26662 0.26867 0.27127 0.27661 0.29126 0.29876 0.30791 0.31400 0.31957 0.32493 0.33411 0.33949 0.34199 0.34992 0.35405 0.36050 0.36317 0.37483 0.37831 0.38145 0.38930 0.39385 0.39691 0.40518 0.40653 0.41711 0.42920 0.44410 0.44916 0.46075 0.47499 0.49150 0.49476 0.50663 0.52823 0.53951 0.53981 0.54450 0.55354 0.57424 0.58528 0.59082 0.60992 0.61700 0.62632 0.63573 0.64594 0.65302 0.65925 0.66337 0.67319 0.69061 0.69848 0.70603 0.72060 0.72655 0.73585 0.74654 0.76312 0.77675 0.78658 0.79069 0.79932 0.81950 0.83200 0.84196 0.85410 0.87083 0.88778 0.88945 0.90857 0.92435 0.94648 0.96038 0.96993 1.00106 1.02006 1.02118 1.03016 1.03803 1.04432 1.06278 1.06717 1.08003 1.08931 1.09082 1.10107 1.11150 1.12013 1.12274 1.13511 1.14427 1.14873 1.15040 1.16007 1.16880 1.17222 1.17793 1.19243 1.20376 1.20958 1.21742 1.23320 1.24002 1.25254 1.27605 1.28014 1.29266 1.30692 1.31555 1.33163 1.33408 1.33543 1.35560 1.37636 1.38471 1.38526 1.39230 1.40788 1.41583 1.42588 1.42781 1.45126 1.45878 1.46697 1.47308 1.48671 1.49346 1.50289 1.51494 1.52550 1.52861 1.53632 1.55974 1.57754 1.58297 1.59235 1.60332 1.61475 1.63115 1.64329 1.65023 1.67635 1.69088 1.69999 1.71992 1.73247 1.75121 1.76024 1.79097 1.80940 1.82675 1.83119 1.84414 1.86411 1.87057 1.89742 1.91662 1.98665 2.00307 2.02440 2.03005 2.06484 2.08107 2.10392 2.12367 2.14116 2.15608 2.16446 2.18599 2.22255 2.23301 2.27404 2.27954 2.30884 2.32622 2.33665 2.37135 2.41382 2.42839 2.51436 2.62696 2.65800 2.69396 2.78146 2.79344 2.81285 2.82907 2.84089 2.84783 2.85990 2.89664 2.90739 2.95581 2.97026 3.00200 3.03290 3.07943 3.16311 3.18152 3.24241 3.26690 3.29636 3.31679 3.32786 3.35686 3.38056 3.39279 3.40248 3.44240 3.46003 3.46141 3.49352 3.50000 3.51776 3.55254 3.55476 3.58528 3.59604 3.60333 3.60560 3.61229 3.62581 3.66405 3.67138 3.68189 3.69505 3.71351 3.74574 3.81532 3.90744 4.00624 4.01785 4.02757 4.06077 4.12445 4.13912 4.17264 4.21978 4.23507 4.24553 4.25169 4.28320 4.30576 4.30826 4.32384 4.33853 4.37625 4.38652 4.42851 4.43486 4.45739 4.53070 4.55520 4.76863 4.77844 4.78703 4.79747 4.81312 4.82022 4.83452 4.83915 4.84660 4.86334 4.87107 4.90008 4.90718 4.92335 4.93297 4.98216 4.98469 5.01038 5.01823 5.03235 5.04681 5.06332 5.06590 5.11921 5.12468 5.13687 5.13940 5.14484 5.15028 5.15618 5.16733 5.18579 5.24774 5.26025 5.28137 5.30937 5.31560 5.34216 5.35282 5.36351 5.37266 5.37975 5.39898 5.40870 5.42844 5.44088 5.44549 5.46369 5.46870 5.48925 5.50457 5.53511 5.54423 5.55585 5.56269 5.57646 5.57977 5.58606 5.60702 5.65296 5.67178 5.70053 5.72835 5.73604 5.74273 5.74505 5.77170 5.77941 5.79418 5.80432 5.82270 5.85355 5.88096 5.90356 5.91114 5.94449 5.98194 6.01891 6.06911 6.21074 6.56571 6.57988 6.61666 6.64836 6.70842 6.72448 6.78296 6.78533 6.78646 6.79495 6.80415 6.84474 6.87189 6.88013 6.89372 6.98757 7.00061 7.04808 7.07781 7.09533 7.12717 7.13645 7.14311 7.15788 7.17139 7.18097 7.19369 7.20885 7.22602 7.23367 7.25382 7.27600 7.35461 7.47194 7.50066 7.51137 7.56245 7.56908 7.80081 8.15602 8.19299 14.47339 14.48409 14.48570 14.49061 14.49904 14.50324 14.50868 14.51668 14.53638 14.54069 14.55750 14.56265 14.56544 14.58311 14.58499 14.63066 14.64474 14.69755 14.76860 14.78274 14.79720 14.81371 14.82595 14.88631 15.10813 15.21805 15.22042 15.22521 15.23329 15.25023 16.12406 19.46964 19.48226 19.49959 19.50385 19.50903 19.53422 19.53838 19.54467 19.57508 19.61608 19.63907 19.70543 19.71821 19.75902 19.77609 50.13784 50.14542 50.16216 50.17627 50.18384 50.29683 67.11422 67.19942 67.21125 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 1.240297 -0.511137 -0.474536 -0.539500 -0.864926 0.266483 0.313033 0.285240 0.372432 -0.673089 0.347533 -0.671443 0.278301 0.304946 0.366828 -0.626127 0.311929 -0.657454 0.319074 -0.808486 0.420602 -1.00000 -0.4819 -1.0586 -1.5251 1.9180 -93.2214 -85.7192 -71.5977 -4.2117 -1.2480 -0.2240 -9.7086 -2.2064 11.9150 -4.2117 -1.2480 -0.2240 1.9237 -17.7920 -4.7432 -28.6070 -16.4208 0.1319 26.7259 -17.5517 -1.9201 0.3539 -1386.6763 -982.5762 -540.5726 -118.1448 11.3598 -22.1081 -5.7609 -25.7316 -16.5015 -417.5574 -314.7627 -250.3545 3.8034 9.6050 4.6848 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF6 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0953458 RMSD=3.809e-09 Dipole=-0.3822128,-0.2072055,-0.6167616 Quadrupole=0.1414518,3.1680417,-3.3094935,1.272986,1.5519113,7.9242001 PG=C01 [X(B1F3H11O6)] 0 -1.4009219066 0.1272173927 0.2087156275 0 -0.6168565137 0.3511059931 1.3982541487 0 -2.7175473516 -0.1731778071 0.5789267365 0 -1.350095759 1.3199275014 -0.5573220096 0 -0.8162820365 -0.9717742961 -0.5653828167 0 -1.3436334357 -1.764284752 -0.4360219787 0 0.0319611347 -1.3186909441 2.4220579609 0 1.7194737758 -0.9553072212 -2.0229366156 0 2.1833595012 -0.5148467458 0.3345701229 0 1.0930257144 2.1303233851 -1.7305231588 0 1.2026934187 1.2902374559 -2.2175454209 0 2.0555612958 1.2887161837 0.7865119551 0 1.1831468378 1.1878106661 1.196304091 0 0.1783792943 2.072912863 -1.4114205594 0 1.857768745 1.7056922665 -0.0775655252 0 1.0892689442 -0.564851268 -2.6502764489 0 0.2441210833 -0.6967523847 -2.1829957616 0 0.5698262542 -2.1025744812 2.6006400796 0 1.2243053374 -2.0785788491 1.8847368573 0 1.9282321344 -1.4159866152 0.0446220632 0 0.9649667767 -1.3319158163 -0.0916642127