Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization acidity/ CONF50 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4782,-.5903,-.2392;-1.8583,.766,-.0326;-2.6609,-1.343,-.3719;-.7814,-.6603,-1.4695;-.6923,-1.0315,.8763;.028,-1.6501,.646;.1087,1.282,2.8145;1.664,1.3232,1.2329;2.0172,-2.2389,1.3193;-.0027,2.6923,-1.0758;.2374,2.2675,-1.9057;2.3142,-.4184,-1.2126;2.3088,.3452,-.5875;-.6803,2.1086,-.7063;1.433,-.3938,-1.6015;2.1292,1.7074,.4587;1.418,2.1419,-.0501;.7032,.587,2.5164;.1459,.013,1.9419;1.6549,-2.4847,.4619;1.9856,-1.7847,-.1434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141440/Gau-29391.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141440/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF50 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 8 9 10 10 10 12 12 12 13 16 18 20 2 3 4 5 14 6 19 20 18 16 18 20 11 14 17 13 15 21 16 17 19 21 1.4236 1.4082 1.4156 1.4342 1.9089 0.977 1.7114 1.8377 0.9619 0.9816 1.7642 0.9627 0.9627 0.9677 1.8367 0.9868 0.9635 1.7657 1.727 0.9765 0.985 0.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 5 11 11 14 13 13 15 8 8 13 7 7 8 6 6 9 1 1 1 1 1 1 2 5 5 5 6 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 14 6 19 19 20 14 17 17 15 21 21 13 17 17 8 19 19 9 21 21 107.3811 107.7368 109.0585 107.7647 111.6603 113.0163 117.0065 114.5469 124.396 99.9112 164.5432 103.7474 98.9916 98.4908 103.3493 102.367 95.388 102.6079 103.8808 96.3761 105.0977 104.6111 97.2913 97.356 92.067 103.8932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 16 12 2 10 5 12 16 12 2 10 5 12 8 13 14 17 19 21 8 13 14 17 19 21 18 16 10 16 18 20 18 16 10 16 18 20 1 1 7 5 9 1 1 1 7 5 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.4874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.872 179.2287 172.3713 175.485 170.7164 180.7349 182.98 171.8651 175.2468 177.4428 180.9855 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 3 4 5 2 2 3 3 4 4 1 1 1 19 1 1 6 6 5 5 11 11 14 14 15 15 21 21 13 13 15 15 13 13 17 17 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 2 2 2 5 5 5 5 5 5 10 10 6 6 18 18 18 18 20 20 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 18 14 14 14 6 19 6 19 6 19 11 17 20 20 7 8 7 8 9 21 8 13 8 13 8 17 8 17 6 9 6 9 7 19 7 19 -148.5437 -32.7087 90.3029 -144.344 -21.5247 97.1492 -140.0316 -24.5457 98.2735 40.0245 -60.1736 127.1961 -8.0589 50.8567 -56.7849 178.601 70.9594 34.6106 -69.6848 -128.1231 -24.9142 -23.3216 79.8872 81.6219 -23.6269 -16.1859 -121.4347 65.4602 -31.111 -38.7088 -135.28 -144.6149 -37.8915 -45.8308 60.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 665.3018286498 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= 1.96D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 25 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00168 0.00359 0.00412 0.00583 0.00731 0.00778 0.01011 0.01326 0.01519 0.01665 0.01975 0.02341 0.03166 0.03723 0.03832 0.04387 0.04699 0.05250 0.05437 0.05719 0.05940 0.06056 0.06287 0.06772 0.06849 0.07347 0.07521 0.07899 0.08569 0.08694 0.09214 0.09611 0.09970 0.10317 0.10622 0.11356 0.13837 0.16214 0.17611 0.20938 0.23736 0.32604 0.35947 0.41931 0.44282 0.47985 0.48993 0.49318 0.50284 0.51083 0.52839 0.54245 0.54927 0.55029 0.55533 0.59461 -2.63221159e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.71982 2.68641 2.71804 2.69889 3.46103 1.84754 3.29453 3.50446 1.82324 1.85620 3.40671 1.82389 1.82499 1.84003 3.50054 1.85788 1.83642 3.40925 3.43413 1.85059 1.86573 1.85911 1.87033 1.87152 1.90889 1.87074 1.97119 1.96613 2.02647 1.98410 2.06551 1.77338 2.93204 1.81968 1.81334 1.71718 1.80615 1.85881 1.58653 1.73342 1.81040 1.62253 1.90873 1.83654 1.75037 1.86775 1.58951 1.83461 3.02900 2.99743 3.08821 2.97503 3.03611 2.90738 3.12757 3.21595 3.10747 3.07835 3.12560 3.06947 -2.42698 -0.42324 1.71377 -2.50162 -0.42307 1.70044 -2.50420 -0.42224 1.65632 0.72137 -1.13146 1.95704 -0.28166 1.07799 -0.91587 -3.03740 1.25193 0.92945 -0.92355 -2.29009 -0.56078 -0.44009 1.28922 1.24334 -0.57011 -0.38488 -2.19833 1.17801 -0.66628 -0.61759 -2.46188 -2.54131 -0.63082 -0.89600 1.01449 -0.00002 -0.00001 -0.00002 0.00011 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00005 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00023 -0.00006 0.00018 0.00000 -0.00013 0.00001 -0.00009 -0.00059 0.00000 -0.00002 0.00019 0.00001 0.00000 0.00002 -0.00017 -0.00001 -0.00002 0.00062 0.00003 0.00001 0.00001 -0.00004 0.00010 -0.00004 0.00007 -0.00006 -0.00004 -0.00003 0.00061 0.00014 -0.00022 -0.00008 -0.00017 -0.00004 0.00004 -0.00032 0.00000 -0.00052 -0.00027 0.00029 -0.00002 0.00001 -0.00029 -0.00004 -0.00024 0.00026 0.00045 -0.00005 -0.00002 -0.00015 0.00068 0.00022 0.00012 -0.00009 0.00030 -0.00004 -0.00082 0.00018 0.00024 0.00003 -0.00014 -0.00017 -0.00019 0.00018 0.00000 0.00003 -0.00015 0.00016 -0.00002 0.00023 0.00039 -0.00101 -0.00076 -0.00062 -0.00021 -0.00058 -0.00017 0.00065 0.00053 0.00046 0.00079 0.00036 0.00069 -0.00034 -0.00033 0.00005 0.00006 0.00021 -0.00021 0.00029 -0.00013 0.00048 0.00023 0.00056 0.00031 -0.00011 -0.00009 -0.00006 0.00027 0.00005 0.00006 0.00024 -0.00058 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00044 0.00017 0.00001 -0.00000 -0.00001 0.00009 0.00009 -0.00008 0.00005 -0.00003 -0.00011 0.00025 -0.00021 -0.00011 0.00003 -0.00032 0.00002 0.00022 -0.00001 -0.00002 -0.00023 -0.00038 -0.00014 -0.00001 0.00025 -0.00019 0.00000 0.00011 -0.00005 0.00023 0.00001 0.00036 -0.00010 -0.00029 -0.00038 0.00006 0.00024 -0.00015 0.00019 0.00052 -0.00018 -0.00003 -0.00002 0.00022 0.00037 0.00025 0.00028 0.00007 0.00024 0.00002 0.00027 0.00005 0.00002 -0.00028 -0.00021 0.00003 0.00023 0.00040 -0.00007 0.00009 0.00015 0.00007 -0.00028 -0.00041 -0.00026 -0.00039 -0.00041 -0.00042 0.00006 0.00005 0.00016 0.00007 0.00027 0.00018 -0.00013 -0.00008 0.00014 0.00020 -0.00034 -0.00014 0.00012 0.00027 -0.00008 0.00007 0.00015 -0.00117 0.00001 -0.00001 0.00021 0.00001 0.00001 0.00002 -0.00018 -0.00001 0.00001 0.00106 0.00020 0.00002 0.00001 -0.00005 0.00020 0.00004 -0.00001 -0.00000 -0.00007 -0.00014 0.00086 -0.00007 -0.00033 -0.00005 -0.00048 -0.00002 0.00026 -0.00032 -0.00002 -0.00075 -0.00065 0.00016 -0.00003 0.00026 -0.00048 -0.00004 -0.00013 0.00022 0.00067 -0.00004 0.00034 -0.00025 0.00039 -0.00016 0.00018 0.00015 0.00015 0.00015 -0.00030 0.00000 0.00021 0.00001 0.00009 0.00020 0.00005 0.00046 0.00007 0.00027 -0.00013 0.00043 0.00003 0.00026 0.00010 -0.00122 -0.00073 -0.00039 0.00019 -0.00065 -0.00007 0.00080 0.00060 0.00018 0.00038 0.00010 0.00030 -0.00075 -0.00075 0.00012 0.00011 0.00037 -0.00015 0.00056 0.00005 0.00035 0.00015 0.00070 0.00051 2.71948 2.68627 2.71816 2.69916 3.46094 1.84761 3.29469 3.50330 1.82325 1.85619 3.40692 1.82390 1.82500 1.84005 3.50037 1.85787 1.83642 3.41031 3.43433 1.85060 1.86574 1.85906 1.87053 1.87157 1.90888 1.87074 1.97113 1.96599 2.02733 1.98404 2.06518 1.77332 2.93156 1.81966 1.81360 1.71686 1.80614 1.85806 1.58588 1.73358 1.81038 1.62279 1.90826 1.83650 1.75024 1.86796 1.59018 1.83457 3.02934 2.99718 3.08860 2.97487 3.03629 2.90753 3.12773 3.21610 3.10717 3.07835 3.12581 3.06948 -2.42689 -0.42304 1.71382 -2.50116 -0.42300 1.70070 -2.50433 -0.42181 1.65635 0.72163 -1.13136 1.95582 -0.28239 1.07760 -0.91568 -3.03805 1.25186 0.93025 -0.92295 -2.28991 -0.56040 -0.43999 1.28952 1.24259 -0.57087 -0.38476 -2.19822 1.17838 -0.66643 -0.61703 -2.46183 -2.54096 -0.63067 -0.89530 1.01499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000018 0.001528 0.000501 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.314736e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 8 9 10 10 10 12 12 12 13 16 18 20 2 3 4 5 14 6 19 20 18 16 18 20 11 14 17 13 15 21 16 17 19 21 1.4393 1.4216 1.4383 1.4282 1.8315 0.9777 1.7434 1.8545 0.9648 0.9823 1.8028 0.9652 0.9657 0.9737 1.8524 0.9831 0.9718 1.8041 1.8173 0.9793 0.9873 0.9838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 5 11 11 14 13 13 15 8 8 13 7 7 8 6 6 9 1 1 1 1 1 1 2 5 5 5 6 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 14 6 19 19 20 14 17 17 15 21 21 13 17 17 8 19 19 9 21 21 107.1622 107.2303 109.3711 107.1856 112.9411 112.6507 116.1081 113.6808 118.3453 101.6069 167.9934 104.2602 103.8965 98.3873 103.485 106.502 90.9014 99.3176 103.7284 92.9639 109.3624 105.2261 100.289 107.0139 91.072 105.1152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 16 12 2 10 5 12 16 12 2 10 5 8 13 14 17 19 21 8 13 14 17 19 18 16 10 16 18 20 18 16 10 16 18 1 1 7 5 9 1 1 1 7 5 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.7401 176.9412 170.4567 173.9562 166.5807 179.1967 184.2603 178.0451 176.3764 179.0835 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 3 4 5 2 2 3 3 4 4 1 1 1 19 1 1 6 6 5 5 11 11 14 14 15 15 21 21 13 13 15 15 13 13 17 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 2 2 2 5 5 5 5 5 5 10 10 6 6 18 18 18 18 20 20 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 14 14 14 6 19 6 19 6 19 11 17 20 20 7 8 7 8 9 21 8 13 8 13 8 17 8 17 6 9 6 9 7 19 7 -139.0557 -24.2498 98.1919 -143.3325 -24.2403 97.4279 -143.4799 -24.1923 94.8999 41.3315 -64.828 112.1302 -16.1378 61.7641 -52.4755 -174.0301 71.7303 53.2536 -52.9153 -131.2124 -32.1303 -25.2152 73.867 71.2381 -32.6652 -22.0519 -125.9552 67.495 -38.1751 -35.3853 -141.0554 -145.6064 -36.1436 -51.3371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0213623987 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4782,-.5903,-.2392;-1.8583,.766,-.0326;-2.6609,-1.343,-.3719;-.7814,-.6603,-1.4695;-.6923,-1.0315,.8763;.028,-1.6501,.646;.1088,1.282,2.8145;1.664,1.3231,1.2329;2.0172,-2.2389,1.3193;-.0027,2.6923,-1.0758;.2374,2.2675,-1.9057;2.3142,-.4184,-1.2126;2.3088,.3452,-.5875;-.6803,2.1086,-.7063;1.433,-.3938,-1.6015;2.1292,1.7074,.4587;1.418,2.1419,-.0501;.7032,.587,2.5164;.1459,.013,1.9418;1.6549,-2.4847,.4619;1.9856,-1.7847,-.1434; 0.000000 1.423627 0.000000 1.408170 2.281966 0.000000 1.415635 2.293176 2.281097 0.000000 1.434167 2.327429 2.351729 2.376655 0.000000 2.043426 3.139482 2.891506 2.471838 0.977006 0.000000 3.917804 3.498776 4.971425 4.787186 3.122615 3.647796 0.000000 3.962543 3.783935 5.328074 4.149285 3.350146 3.443975 2.218475 0.000000 4.167131 5.086929 5.054453 4.254563 2.999219 2.181020 4.274946 3.580610 0.000000 3.694919 2.870886 4.883161 3.464258 4.260664 4.671403 4.139525 3.159542 5.842415 0.000000 3.726613 3.186675 4.877361 3.130531 4.414497 4.680043 4.823696 3.574651 5.820372 0.962719 0.000000 3.919124 4.494993 5.129658 3.115629 3.711914 3.193402 4.896192 3.071862 3.132538 3.881167 3.465256 0.000000 3.916369 4.224889 5.253039 3.367181 3.611725 3.271769 4.158314 2.164796 3.224677 3.330262 3.118324 0.986791 0.000000 2.852871 1.908942 3.993529 2.873899 3.516440 4.056889 3.701613 3.142173 5.502804 0.967655 1.518535 3.950855 3.472554 0.000000 3.220142 3.826083 4.378643 2.234216 3.326054 2.933076 4.905357 3.321911 3.503770 3.444091 2.933408 0.963547 1.530111 3.395495 0.000000 4.333642 4.126505 5.739401 4.218482 3.954404 3.965253 3.132578 0.981638 4.040686 2.805343 3.079502 2.710461 1.727028 3.067866 3.023964 0.000000 3.986069 3.553493 5.374540 3.834590 3.922025 4.098292 3.264867 1.541793 4.628871 1.836663 2.202920 2.951260 2.076243 2.198752 2.972709 0.976515 0.000000 3.706471 3.618088 4.835733 4.432468 2.693837 2.993149 0.961901 1.764190 3.338530 4.223114 4.753569 4.184688 3.502996 3.823003 4.295511 2.742863 3.084777 0.000000 2.785458 2.912449 3.882062 3.598639 1.711397 2.111636 1.540586 2.126873 2.993405 4.038219 4.460404 3.852010 3.344575 3.476659 3.791698 3.000763 3.180966 0.984965 0.000000 3.727852 4.811884 4.541474 3.604744 2.791537 1.837698 4.702488 3.885114 0.962657 5.649208 5.495326 2.740074 3.088185 5.283591 2.945904 4.218872 4.660889 3.816018 3.271940 0.000000 3.665194 4.614495 4.673018 3.267833 2.962754 2.114988 4.655763 3.414113 1.531921 4.986578 4.752078 1.765717 2.199513 4.751984 2.089424 3.546535 3.968503 3.787333 3.311208 0.982732 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:1.6471,-.0344,-.0008;1.4748,-1.3615,.4847;3.0279,.2418,.0108;1.2127,-.0082,-1.3479;.9192,.8704,.8408;.5145,1.6253,.3709;-.9425,-.5754,2.8889;-2.1552,-.4463,1.0357;-1.202,2.9641,.5057;-.7771,-2.7513,-.6288;-.7216,-2.4617,-1.5452;-1.7616,.8389,-1.7265;-2.1256,.2702,-1.0069;.0035,-2.3564,-.2152;-.9021,.4434,-1.9093;-2.6085,-.815,.2469;-2.0363,-1.5577,-.0263;-1.1936,.194,2.369;-.388,.415,1.8472;-.653,2.8859,-.2812;-1.1217,2.2193,-.8305; 0.8800632 0.7030697 0.5888211 -24.63380 -24.63137 -24.62535 -19.12928 -19.11911 -19.11817 -19.11662 -19.10894 -19.09460 -6.83559 -1.18778 -1.14383 -1.13936 -1.02276 -1.01751 -1.01101 -1.00424 -0.98969 -0.97978 -0.56377 -0.53472 -0.53016 -0.52744 -0.52276 -0.51954 -0.51380 -0.48968 -0.48442 -0.42787 -0.42305 -0.41248 -0.40589 -0.40055 -0.39590 -0.39520 -0.39343 -0.37572 -0.37387 -0.35816 -0.34118 -0.32588 -0.32144 -0.31746 -0.31503 -0.31082 -0.30021 -0.00170 0.02828 0.02902 0.03235 0.07661 0.08230 0.08387 0.09404 0.11307 0.13018 0.13686 0.14344 0.14794 0.15542 0.16002 0.16472 0.17446 0.18325 0.19145 0.19293 0.20248 0.21041 0.21714 0.22213 0.23131 0.24126 0.24463 0.25573 0.25742 0.26162 0.26890 0.27647 0.27822 0.28540 0.28839 0.29459 0.29905 0.30094 0.31029 0.32134 0.33501 0.34188 0.34856 0.36933 0.37276 0.40213 0.41318 0.42035 0.42274 0.44923 0.46633 0.48573 0.49955 0.50788 0.53410 0.53744 0.54643 0.55360 0.55973 0.57285 0.58356 0.58726 0.59299 0.61437 0.62026 0.65964 0.66649 0.67637 0.71543 0.77073 0.93994 0.95345 0.96285 0.97590 0.98848 0.99725 1.00613 1.01081 1.02914 1.04798 1.05487 1.06164 1.07525 1.09014 1.09678 1.10943 1.11621 1.12895 1.16399 1.18789 1.21625 1.26195 1.27696 1.29363 1.29938 1.31659 1.32632 1.33447 1.34451 1.35773 1.36214 1.37354 1.38703 1.40082 1.40509 1.41245 1.42130 1.43338 1.43737 1.44589 1.46759 1.47028 1.48517 1.50005 1.52219 1.52698 1.54456 1.58705 1.60572 1.61218 1.63623 1.65488 1.68637 1.71150 1.72310 1.73721 1.76891 1.79279 1.80386 1.82768 1.98142 2.01919 2.03363 2.04768 2.06670 2.09797 2.12800 2.20678 2.26014 2.27909 2.31905 2.32612 2.35642 2.38090 2.42227 2.46484 2.50538 2.61555 2.61934 2.65836 2.68491 2.71054 2.72409 2.75532 2.77041 2.78437 2.81065 2.85740 3.08087 3.09700 3.10158 3.10471 3.12221 3.12922 3.13759 3.14734 3.16970 3.17200 3.18657 3.21336 3.21724 3.32161 3.33820 3.33913 3.35028 3.37206 3.55871 3.69773 3.71641 3.73799 3.74346 3.75359 3.79217 3.81406 3.82507 3.83385 3.84636 3.85598 3.88137 3.89509 3.90672 3.90856 3.93964 3.94494 3.95520 3.97480 3.97732 4.12397 4.24030 4.25449 4.37895 4.66043 4.67167 5.01640 5.02608 5.03297 5.04824 5.06304 5.11944 5.31041 5.37686 5.40054 5.40877 5.44430 5.46795 5.63454 5.65461 5.67555 5.68618 5.70792 5.75730 6.31923 6.33662 6.35133 6.39259 6.42339 6.45409 6.48443 6.58414 6.63143 14.59076 49.89156 49.89801 49.91671 49.93579 49.97240 49.99038 66.84053 66.84800 66.86245 1-A. -2.9843 -1.8373 0.8781 3.6129 -100.8713 -80.2187 -66.7596 -3.5203 -2.6522 4.2489 -18.2547 2.3978 15.8569 -3.5203 -2.6522 4.2489 3.8159 0.1067 5.4384 5.0154 8.1769 2.4455 10.9197 -30.5006 12.7481 -7.8552 -1435.6609 -1115.4499 -535.9800 -52.8258 -12.9781 -46.0609 52.3101 -11.9364 -19.5117 -344.9464 -322.8783 -217.5808 17.6721 -24.8178 31.4744 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:-1.4033,-.592,-.2232;-1.7621,.7847,-.0055;-2.6068,-1.3036,-.4801;-.6152,-.642,-1.4253;-.6984,-1.0839,.9174;.023,-1.7052,.6953;.0672,1.2928,2.8811;1.6746,1.4666,1.2318;2.1132,-2.5781,1.2315;-.026,2.6806,-1.1252;.1987,2.3286,-1.9959;2.1828,-.3981,-1.1829;2.2724,.3773,-.5851;-.657,2.0347,-.7608;1.2372,-.4037,-1.4067;2.1525,1.8546,.4664;1.4394,2.2467,-.0783;.6829,.6552,2.4999;.1281,.063,1.9377;1.6214,-2.5984,.4012;1.9696,-1.8413,-.1217; 0.000000 1.439265 0.000000 1.421588 2.302147 0.000000 1.438324 2.316605 2.301734 0.000000 1.428191 2.339830 2.375585 2.385519 0.000000 2.029088 3.142839 2.908455 2.456622 0.977673 0.000000 3.918017 3.454902 5.018848 4.770067 3.176566 3.710437 0.000000 3.978540 3.715793 5.379230 4.092663 3.497939 3.616132 2.309567 0.000000 4.292551 5.277896 5.179990 4.272152 3.199419 2.327676 4.678780 4.068473 0.000000 3.663432 2.803981 4.790719 3.387713 4.335432 4.748909 4.240823 3.149815 6.146879 0.000000 3.773447 3.192202 4.833369 3.132395 4.575751 4.852344 4.987512 3.652395 6.177158 0.965743 0.000000 3.717413 4.283439 4.924957 2.819081 3.630922 3.146644 4.883737 3.092964 3.253773 3.789514 3.468772 0.000000 3.818526 4.096197 5.161719 3.175336 3.635731 3.322078 4.208972 2.201203 3.472797 3.298350 3.177713 0.983145 0.000000 2.783145 1.831496 3.876231 2.758238 3.541791 4.070656 3.786615 3.119334 5.737763 0.973704 1.531020 3.763178 3.370345 0.000000 2.899687 3.517284 4.055226 1.867711 3.100088 2.754340 4.757251 3.263628 3.529193 3.344834 2.981804 0.971790 1.535102 3.154549 0.000000 4.370958 4.085523 5.789794 4.179890 4.119011 4.154476 3.239597 0.982257 4.498480 2.821540 3.178854 2.792071 1.817265 3.071163 3.073468 0.000000 4.019990 3.520263 5.397992 3.792119 4.081041 4.268796 3.398642 1.542852 5.044704 1.852408 2.285470 2.961067 2.108433 2.214883 2.971599 0.979288 0.000000 3.650110 3.503142 4.851840 4.333063 2.727114 3.043668 0.964815 1.802752 3.756216 4.212612 4.821567 4.113712 3.481559 3.785669 4.085345 2.780925 3.122883 0.000000 2.728273 2.805267 3.897827 3.515589 1.743393 2.163592 1.551118 2.204651 3.378586 4.032004 4.540006 3.764731 3.325927 3.433150 3.554272 3.077875 3.248504 0.987300 0.000000 3.682970 4.801967 4.509036 3.488043 2.818115 1.854481 4.868922 4.149380 0.965159 5.736889 5.660901 2.768827 3.201840 5.292242 2.869284 4.485071 4.872236 3.983903 3.416705 0.000000 3.598264 4.564552 4.621851 3.133547 2.961730 2.115473 4.739033 3.586336 1.547446 5.043549 4.902769 1.804100 2.286697 4.725646 2.062599 3.746929 4.122564 3.842057 3.355439 0.983799 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:1.5654,-.2988,.0558;1.1006,-1.5782,.5231;2.9847,-.361,.0051;1.0983,-.1435,-1.2957;1.0838,.7267,.9254;.8435,1.5535,.4623;-1.0913,-.4267,2.9327;-2.3007,-.1548,.984;-.5085,3.4461,.3729;-1.2073,-2.5604,-.7304;-1.0882,-2.3557,-1.6667;-1.4004,1.0989,-1.6963;-1.9704,.633,-1.0447;-.3857,-2.2495,-.3105;-.5775,.582,-1.6879;-2.8021,-.419,.1817;-2.3418,-1.2273,-.1244;-1.2131,.3244,2.3395;-.3572,.414,1.8556;.0261,3.0267,-.3125;-.5971,2.4456,-.8042; 0.8652608 0.7235066 0.5940646 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= 1.99D-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 -1.17411243e+00 -7.22857275e-01 3.45473532e-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 0.004885487 -0.002205979 0.005826269 -0.001784120 0.009642622 0.001321788 -0.009582483 -0.005401703 -0.001748228 0.006928878 -0.000572835 -0.007023187 0.001420799 -0.000726458 0.002128789 -0.000323993 -0.000053562 -0.001049794 -0.001752457 0.002571147 0.001847618 -0.000491526 -0.000400093 0.001710410 0.001086443 -0.000524727 0.003135158 0.001633223 0.002933502 0.000971554 0.000812279 -0.000811840 -0.003508289 0.002794183 -0.001545849 -0.000870170 0.000571782 0.001324908 0.001011265 -0.003750058 -0.003282594 0.002306506 -0.004914559 -0.000426582 -0.002183566 0.003394183 0.000718092 0.000329730 -0.001443830 0.001615549 -0.001315845 0.003133870 -0.000175779 0.001891053 -0.002282051 -0.001946252 -0.002562434 -0.000938073 -0.002186618 -0.000454491 0.000602023 0.001455051 -0.001764135 0.009642622 0.003025006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.145572931588 -783.145575028071 -0.000002096483 -783.145574984443 0.000000043628 -783.145575077804 -0.000000093360 -783.145575078215 -0.000000000412 -783.145575078260 -0.000000000044 -783.145575078268 -0.000000000008 -783.145575078 7 7.806475841538e+02 -3.205258645356e+03 9.753628327540e+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) PT9956.500S Wed Jun 28 08:55:41 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 1.075825 -0.512816 -0.468126 -0.516522 -0.966698 0.410456 0.313153 0.430390 0.309454 -0.651582 0.305779 -0.712334 0.411452 0.333170 0.302815 -0.841286 0.408280 -0.767190 0.449097 -0.718890 0.405572 -1.00000 -24.63788 -24.63764 -24.62840 -19.12729 -19.12091 -19.11897 -19.11472 -19.10892 -19.09988 -6.84418 -1.18764 -1.14659 -1.14042 -1.01839 -1.01449 -1.00902 -1.00216 -0.98898 -0.98446 -0.56684 -0.53477 -0.53179 -0.52784 -0.52700 -0.51785 -0.50819 -0.48979 -0.48458 -0.43197 -0.42466 -0.41124 -0.40667 -0.39926 -0.39571 -0.39399 -0.38967 -0.37832 -0.37405 -0.36162 -0.34655 -0.32461 -0.32185 -0.31747 -0.31472 -0.31026 -0.30534 -0.00095 0.02844 0.02885 0.03297 0.07729 0.08073 0.08394 0.09839 0.11443 0.12898 0.13693 0.14355 0.14788 0.15458 0.16112 0.16466 0.17496 0.18378 0.19018 0.19658 0.19989 0.20841 0.21529 0.22091 0.22387 0.23866 0.24239 0.25189 0.25270 0.25986 0.26801 0.27277 0.27413 0.28142 0.28566 0.29572 0.29936 0.30176 0.31274 0.32222 0.32974 0.33727 0.34898 0.35745 0.37630 0.39323 0.40233 0.40673 0.41177 0.44812 0.46944 0.49164 0.49874 0.50478 0.52679 0.53580 0.54358 0.55018 0.55897 0.56642 0.58115 0.58669 0.60385 0.61328 0.62554 0.65488 0.65948 0.67014 0.70491 0.77443 0.94107 0.96505 0.96510 0.97622 0.98730 0.99881 1.00338 1.02706 1.03792 1.05510 1.05655 1.06233 1.07580 1.08773 1.09469 1.10873 1.11974 1.13912 1.14619 1.19313 1.22385 1.25424 1.27790 1.28953 1.29082 1.30933 1.31984 1.32489 1.33253 1.34430 1.36300 1.36667 1.37636 1.39013 1.39826 1.41010 1.42462 1.42947 1.43625 1.44891 1.46595 1.47106 1.48783 1.48864 1.51205 1.52929 1.53938 1.57148 1.59316 1.61802 1.63874 1.65704 1.69042 1.71535 1.72349 1.73632 1.74638 1.78214 1.80189 1.80745 1.98353 2.00052 2.02674 2.04206 2.06723 2.07207 2.20207 2.22320 2.26397 2.26994 2.30393 2.31764 2.34100 2.38854 2.40975 2.44247 2.51523 2.59245 2.59564 2.62391 2.67687 2.70372 2.71689 2.74172 2.74576 2.77437 2.79592 2.84417 3.07611 3.08455 3.09232 3.09666 3.11318 3.12496 3.13715 3.14863 3.16521 3.17121 3.17908 3.19612 3.22999 3.31427 3.32422 3.33248 3.33982 3.37447 3.55155 3.68841 3.71501 3.72878 3.74013 3.77238 3.79113 3.80982 3.82690 3.83481 3.84471 3.85513 3.87541 3.88910 3.90725 3.91264 3.92710 3.93933 3.94610 3.96066 3.97153 4.10580 4.21095 4.22697 4.35692 4.65174 4.65928 5.01108 5.02641 5.03704 5.04301 5.05192 5.11636 5.30428 5.36287 5.38784 5.39399 5.43405 5.46704 5.63949 5.64897 5.66851 5.68421 5.72018 5.73470 6.31671 6.34686 6.35471 6.39402 6.43816 6.45960 6.49106 6.60308 6.65441 14.56202 49.88057 49.89707 49.91384 49.92750 49.95559 49.98146 66.83923 66.84689 66.85975 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 1.057308 -0.504777 -0.457940 -0.523120 -0.940207 0.429417 0.314057 0.418546 0.310724 -0.672990 0.308926 -0.741460 0.407038 0.336550 0.320791 -0.831416 0.408952 -0.753573 0.433726 -0.713817 0.393265 -1.00000 -1.09630382e+00 -1.51383400e-01 4.97013550e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7865 -0.3848 1.2633 3.0836 -101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575 -19.8105 5.7538 14.0567 -1.5135 -1.9313 5.4575 13.6576 17.5148 11.7139 -4.2744 10.2561 -2.0634 4.0068 -34.4434 15.3997 -2.9382 -1429.3865 -1009.7204 -522.5279 -10.9253 0.0825 -96.9167 74.8161 -20.0212 -9.8115 -353.0184 -296.6418 -233.5615 5.2152 -12.9744 37.9269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1455751 1.137E-9 3.286E-5 -9.2091551,-2.6990222,11.9081773,-8.1087808,-0.4567903,-3.0179313 C01 [X(B1F3H11O6)] 0.721773 0.7738207 0.5933521 -0.000086909 0.000048653 -0.000125486 0.000020641 -0.000029659 0.000001281 0.000013449 0.000004949 0.000002599 -0.000004493 -0.000019931 0.000018987 0.000029540 0.000015589 0.000119468 0.000033257 -0.000082080 -0.000019490 -0.000006521 0.000032591 -0.000009127 -0.000015013 0.000004852 0.000011165 -0.000006210 -0.000001678 0.000017922 0.000009667 -0.000006032 -0.000002753 -0.000000041 -0.000004457 -0.000024703 0.000059965 0.000019817 -0.000031502 0.000008746 -0.000017530 0.000029571 0.000003103 -0.000001454 -0.000016598 -0.000026277 -0.000019633 0.000012982 0.000005806 -0.000004571 -0.000033317 -0.000001564 0.000031136 0.000013089 0.000004874 -0.000009541 -0.000005547 -0.000011796 0.000005706 0.000009702 -0.000020338 0.000045370 0.000020183 -0.000009886 -0.000012097 0.000011573 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:-1.4033,-.592,-.2232;-1.7621,.7847,-.0055;-2.6068,-1.3036,-.4801;-.6152,-.642,-1.4253;-.6984,-1.0839,.9174;.023,-1.7052,.6953;.0672,1.2928,2.8811;1.6746,1.4666,1.2318;2.1132,-2.5781,1.2315;-.026,2.6806,-1.1252;.1987,2.3286,-1.9959;2.1828,-.3981,-1.1829;2.2724,.3773,-.5851;-.657,2.0347,-.7608;1.2372,-.4037,-1.4067;2.1525,1.8546,.4664;1.4394,2.2467,-.0783;.6829,.6552,2.4999;.1281,.063,1.9377;1.6214,-2.5984,.4012;1.9696,-1.8413,-.1217; Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization acidity/ CONF50 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4033,-.592,-.2232;-1.7621,.7847,-.0055;-2.6068,-1.3036,-.4801;-.6152,-.642,-1.4253;-.6984,-1.0839,.9174;.023,-1.7052,.6953;.0672,1.2928,2.8811;1.6746,1.4666,1.2318;2.1132,-2.5781,1.2315;-.026,2.6806,-1.1252;.1987,2.3286,-1.9959;2.1828,-.3981,-1.1829;2.2724,.3773,-.5851;-.657,2.0347,-.7608;1.2372,-.4037,-1.4067;2.1525,1.8546,.4664;1.4394,2.2467,-.0783;.6829,.6552,2.4999;.1281,.063,1.9377;1.6214,-2.5984,.4012;1.9696,-1.8413,-.1217; Optimization acidity/ CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF50/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 8 9 10 10 10 12 12 12 13 16 18 20 2 3 4 5 14 6 19 20 18 16 18 20 11 14 17 13 15 21 16 17 19 21 1.4393 1.4216 1.4383 1.4282 1.8315 0.9777 1.7434 1.8545 0.9648 0.9823 1.8028 0.9652 0.9657 0.9737 1.8524 0.9831 0.9718 1.8041 1.8173 0.9793 0.9873 0.9838 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 5 11 11 14 13 13 15 8 8 13 7 7 8 6 6 9 1 1 1 1 1 1 2 5 5 5 6 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 14 6 19 19 20 14 17 17 15 21 21 13 17 17 8 19 19 9 21 21 107.1622 107.2303 109.3711 107.1856 112.9411 112.6507 116.1081 113.6808 118.3453 101.6069 167.9934 104.2602 103.8965 98.3873 103.485 106.502 90.9014 99.3176 103.7284 92.9639 109.3624 105.2261 100.289 107.0139 91.072 105.1152 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 16 12 2 10 5 12 16 12 2 10 5 12 8 13 14 17 19 21 8 13 14 17 19 21 18 16 10 16 18 20 18 16 10 16 18 20 1 1 7 5 9 1 1 1 7 5 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.7401 176.9412 170.4567 173.9562 166.5807 179.1967 184.2603 178.0451 176.3764 179.0835 175.8675 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 3 4 5 2 2 3 3 4 4 1 1 1 19 1 1 6 6 5 5 11 11 14 14 15 15 21 21 13 13 15 15 13 13 17 17 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 2 2 2 5 5 5 5 5 5 10 10 6 6 18 18 18 18 20 20 16 16 16 16 16 16 16 16 20 20 20 20 18 18 18 18 14 14 14 6 19 6 19 6 19 11 17 20 20 7 8 7 8 9 21 8 13 8 13 8 17 8 17 6 9 6 9 7 19 7 19 -139.0557 -24.2498 98.1919 -143.3325 -24.2403 97.4279 -143.4799 -24.1923 94.8999 41.3315 -64.828 112.1302 -16.1378 61.7641 -52.4755 -174.0301 71.7303 53.2536 -52.9153 -131.2124 -32.1303 -25.2152 73.867 71.2381 -32.6652 -22.0519 -125.9552 67.495 -38.1751 -35.3853 -141.0554 -145.6064 -36.1436 -51.3371 58.1258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00069 0.00116 0.00198 0.00230 0.00308 0.00353 0.00470 0.00563 0.00610 0.00703 0.00811 0.00853 0.00943 0.01017 0.01111 0.01153 0.01260 0.01297 0.01344 0.01447 0.01524 0.01652 0.01675 0.01720 0.01815 0.01846 0.01959 0.02522 0.02569 0.04701 0.05505 0.06122 0.06562 0.07025 0.07457 0.08186 0.08548 0.09978 0.13448 0.15058 0.19779 0.22432 0.23225 0.30335 0.38073 0.42528 0.44257 0.44568 0.46073 0.46533 0.47283 0.48969 0.49095 0.52550 0.52686 0.52745 Angle between quadratic step and forces= 70.46 degrees. 1 2 3 0.00193227 0.00000305 0.00000000 0.00000285 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.71982 2.68641 2.71804 2.69889 3.46103 1.84754 3.29453 3.50446 1.82324 1.85620 3.40671 1.82389 1.82499 1.84003 3.50054 1.85788 1.83642 3.40925 3.43413 1.85059 1.86573 1.85911 1.87033 1.87152 1.90889 1.87074 1.97119 1.96613 2.02647 1.98410 2.06551 1.77338 2.93204 1.81968 1.81334 1.71718 1.80615 1.85881 1.58653 1.73342 1.81040 1.62253 1.90873 1.83654 1.75037 1.86775 1.58951 1.83461 3.02900 2.99743 3.08821 2.97503 3.03611 2.90738 3.12757 3.21595 3.10747 3.07835 3.12560 3.06947 -2.42698 -0.42324 1.71377 -2.50162 -0.42307 1.70044 -2.50420 -0.42224 1.65632 0.72137 -1.13146 1.95704 -0.28166 1.07799 -0.91587 -3.03740 1.25193 0.92945 -0.92355 -2.29009 -0.56078 -0.44009 1.28922 1.24334 -0.57011 -0.38488 -2.19833 1.17801 -0.66628 -0.61759 -2.46188 -2.54131 -0.63082 -0.89600 1.01449 -0.00002 -0.00001 -0.00002 0.00011 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00005 -0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00012 -0.00015 0.00050 -0.00027 0.00028 0.00035 -0.00340 0.00003 0.00007 0.00000 0.00000 0.00001 -0.00000 0.00065 0.00004 0.00006 0.00168 -0.00034 -0.00003 0.00003 -0.00011 0.00000 0.00011 0.00001 0.00019 -0.00012 -0.00017 0.00236 -0.00036 -0.00195 -0.00002 -0.00087 0.00010 0.00164 -0.00094 -0.00002 -0.00166 -0.00225 -0.00017 0.00005 0.00110 -0.00366 -0.00001 0.00114 0.00078 0.00262 0.00008 0.00079 0.00043 -0.00127 -0.00124 0.00005 -0.00021 0.00053 0.00058 0.00130 -0.00111 -0.00025 0.00012 0.00195 0.00222 0.00209 0.00320 0.00128 0.00326 0.00135 0.00323 0.00132 -0.00002 -0.00161 -0.00501 -0.00233 -0.00321 0.00043 -0.00492 -0.00128 0.00381 0.00279 -0.00087 -0.00103 -0.00089 -0.00104 -0.00270 -0.00291 -0.00015 -0.00036 0.00014 -0.00163 0.00085 -0.00091 0.00142 0.00095 0.00266 0.00219 -0.00009 -0.00012 -0.00015 0.00050 -0.00027 0.00028 0.00035 -0.00340 0.00003 0.00007 0.00000 0.00000 0.00001 -0.00000 0.00065 0.00004 0.00006 0.00168 -0.00034 -0.00003 0.00003 -0.00011 0.00000 0.00011 0.00001 0.00019 -0.00012 -0.00017 0.00236 -0.00037 -0.00195 -0.00003 -0.00087 0.00010 0.00164 -0.00094 -0.00003 -0.00166 -0.00225 -0.00017 0.00005 0.00110 -0.00366 -0.00001 0.00114 0.00078 0.00262 0.00008 0.00079 0.00043 -0.00127 -0.00124 0.00005 -0.00021 0.00053 0.00058 0.00130 -0.00111 -0.00025 0.00012 0.00195 0.00222 0.00209 0.00319 0.00128 0.00326 0.00135 0.00323 0.00132 -0.00002 -0.00161 -0.00501 -0.00233 -0.00321 0.00043 -0.00492 -0.00128 0.00381 0.00279 -0.00087 -0.00103 -0.00089 -0.00104 -0.00270 -0.00291 -0.00015 -0.00036 0.00014 -0.00163 0.00085 -0.00092 0.00142 0.00095 0.00266 0.00219 2.71973 2.68629 2.71788 2.69939 3.46075 1.84782 3.29488 3.50106 1.82327 1.85627 3.40671 1.82389 1.82500 1.84003 3.50119 1.85792 1.83647 3.41094 3.43379 1.85055 1.86575 1.85900 1.87033 1.87163 1.90890 1.87093 1.97108 1.96595 2.02882 1.98374 2.06356 1.77335 2.93117 1.81978 1.81498 1.71625 1.80613 1.85715 1.58428 1.73325 1.81045 1.62362 1.90507 1.83653 1.75151 1.86852 1.59213 1.83469 3.02979 2.99786 3.08694 2.97379 3.03615 2.90717 3.12810 3.21653 3.10877 3.07724 3.12535 3.06959 -2.42503 -0.42102 1.71586 -2.49843 -0.42179 1.70370 -2.50285 -0.41900 1.65763 0.72135 -1.13307 1.95203 -0.28398 1.07478 -0.91544 -3.04231 1.25065 0.93326 -0.92075 -2.29096 -0.56181 -0.44098 1.28818 1.24064 -0.57303 -0.38503 -2.19870 1.17815 -0.66791 -0.61674 -2.46280 -2.53989 -0.62988 -0.89334 1.01667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000018 0.006884 0.001932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.746760e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 666.1151293569 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) -0.0213816114 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.439265 0.000000 1.421588 2.302147 0.000000 1.438324 2.316605 2.301734 0.000000 1.428191 2.339830 2.375585 2.385519 0.000000 2.029088 3.142839 2.908455 2.456622 0.977673 0.000000 3.918017 3.454902 5.018848 4.770067 3.176566 3.710437 0.000000 3.978540 3.715793 5.379230 4.092663 3.497939 3.616132 2.309567 0.000000 4.292551 5.277896 5.179990 4.272152 3.199419 2.327676 4.678780 4.068473 0.000000 3.663432 2.803981 4.790719 3.387713 4.335432 4.748909 4.240823 3.149815 6.146879 0.000000 3.773447 3.192202 4.833369 3.132395 4.575751 4.852344 4.987512 3.652395 6.177158 0.965743 0.000000 3.717413 4.283439 4.924957 2.819081 3.630922 3.146644 4.883737 3.092964 3.253773 3.789514 3.468772 0.000000 3.818526 4.096197 5.161719 3.175336 3.635731 3.322078 4.208972 2.201203 3.472797 3.298350 3.177713 0.983145 0.000000 2.783145 1.831496 3.876231 2.758238 3.541791 4.070656 3.786615 3.119334 5.737763 0.973704 1.531020 3.763178 3.370345 0.000000 2.899687 3.517284 4.055226 1.867711 3.100088 2.754340 4.757251 3.263628 3.529193 3.344834 2.981804 0.971790 1.535102 3.154549 0.000000 4.370958 4.085523 5.789794 4.179890 4.119011 4.154476 3.239597 0.982257 4.498480 2.821540 3.178854 2.792071 1.817265 3.071163 3.073468 0.000000 4.019990 3.520263 5.397992 3.792119 4.081041 4.268796 3.398642 1.542852 5.044704 1.852408 2.285470 2.961067 2.108433 2.214883 2.971599 0.979288 0.000000 3.650110 3.503142 4.851840 4.333063 2.727114 3.043668 0.964815 1.802752 3.756216 4.212612 4.821567 4.113712 3.481559 3.785669 4.085345 2.780925 3.122883 0.000000 2.728273 2.805267 3.897827 3.515589 1.743393 2.163592 1.551118 2.204651 3.378586 4.032004 4.540006 3.764731 3.325927 3.433150 3.554272 3.077875 3.248504 0.987300 0.000000 3.682970 4.801967 4.509036 3.488043 2.818115 1.854481 4.868922 4.149380 0.965159 5.736889 5.660901 2.768827 3.201840 5.292242 2.869284 4.485071 4.872236 3.983903 3.416705 0.000000 3.598264 4.564552 4.621851 3.133547 2.961730 2.115473 4.739033 3.586336 1.547446 5.043549 4.902769 1.804100 2.286697 4.725646 2.062599 3.746929 4.122564 3.842057 3.355439 0.983799 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:1.5654,-.2988,.0558;1.1006,-1.5782,.5231;2.9847,-.361,.0051;1.0983,-.1435,-1.2957;1.0838,.7267,.9254;.8435,1.5535,.4623;-1.0913,-.4267,2.9327;-2.3007,-.1548,.984;-.5085,3.4461,.3729;-1.2073,-2.5604,-.7304;-1.0882,-2.3557,-1.6667;-1.4004,1.0989,-1.6963;-1.9704,.633,-1.0447;-.3857,-2.2495,-.3105;-.5775,.582,-1.6879;-2.8021,-.419,.1817;-2.3418,-1.2273,-.1244;-1.2131,.3244,2.3395;-.3572,.414,1.8556;.0261,3.0267,-.3125;-.5971,2.4456,-.8042; 0.8652608 0.7235066 0.5940646 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= 1.99D-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 -783.145575078288 -783.145575078 1 7.806475867273e+02 -3.205258645887e+03 9.753628307111e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.21D+01 1.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.96D+00 1.55D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 4.37D-02 2.88D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.05D-04 1.28D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.17D-07 4.71D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.18D-10 1.79D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.36D-13 6.47D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.78D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.567 0.812 85.156 0.150 0.663 84.562 80.287 0.346 79.179 -0.143 0.101 79.834 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3423.800S Wed Jun 28 09:02:51 2023 -24.63788 -24.63764 -24.62840 -19.12729 -19.12091 -19.11897 -19.11472 -19.10892 -19.09988 -6.84418 -1.18764 -1.14659 -1.14042 -1.01839 -1.01449 -1.00902 -1.00216 -0.98898 -0.98446 -0.56684 -0.53477 -0.53179 -0.52784 -0.52700 -0.51785 -0.50819 -0.48979 -0.48458 -0.43197 -0.42466 -0.41124 -0.40667 -0.39926 -0.39571 -0.39399 -0.38967 -0.37832 -0.37405 -0.36162 -0.34655 -0.32461 -0.32185 -0.31747 -0.31472 -0.31026 -0.30534 -0.00095 0.02844 0.02885 0.03297 0.07729 0.08073 0.08394 0.09839 0.11443 0.12898 0.13693 0.14355 0.14788 0.15458 0.16112 0.16466 0.17496 0.18378 0.19018 0.19658 0.19989 0.20841 0.21529 0.22091 0.22387 0.23866 0.24239 0.25189 0.25270 0.25986 0.26801 0.27277 0.27413 0.28142 0.28566 0.29572 0.29936 0.30176 0.31274 0.32222 0.32974 0.33727 0.34898 0.35745 0.37630 0.39323 0.40233 0.40673 0.41177 0.44812 0.46944 0.49164 0.49874 0.50478 0.52679 0.53580 0.54358 0.55018 0.55897 0.56642 0.58115 0.58669 0.60385 0.61328 0.62554 0.65488 0.65948 0.67014 0.70491 0.77443 0.94107 0.96505 0.96510 0.97622 0.98730 0.99881 1.00338 1.02706 1.03792 1.05510 1.05655 1.06233 1.07580 1.08773 1.09469 1.10873 1.11974 1.13912 1.14619 1.19313 1.22385 1.25424 1.27790 1.28953 1.29082 1.30933 1.31984 1.32489 1.33253 1.34430 1.36300 1.36667 1.37636 1.39013 1.39826 1.41010 1.42462 1.42947 1.43625 1.44891 1.46595 1.47106 1.48783 1.48864 1.51205 1.52929 1.53938 1.57148 1.59316 1.61802 1.63874 1.65704 1.69042 1.71535 1.72349 1.73632 1.74638 1.78214 1.80189 1.80745 1.98353 2.00052 2.02674 2.04206 2.06723 2.07207 2.20207 2.22320 2.26397 2.26994 2.30393 2.31764 2.34100 2.38854 2.40975 2.44247 2.51523 2.59245 2.59564 2.62391 2.67687 2.70372 2.71689 2.74172 2.74576 2.77437 2.79592 2.84417 3.07611 3.08455 3.09232 3.09666 3.11318 3.12496 3.13715 3.14863 3.16521 3.17121 3.17908 3.19612 3.22999 3.31427 3.32422 3.33248 3.33982 3.37447 3.55155 3.68841 3.71501 3.72878 3.74013 3.77238 3.79113 3.80982 3.82690 3.83481 3.84471 3.85513 3.87541 3.88910 3.90725 3.91264 3.92710 3.93933 3.94610 3.96066 3.97153 4.10580 4.21095 4.22697 4.35692 4.65174 4.65928 5.01108 5.02641 5.03704 5.04301 5.05192 5.11636 5.30428 5.36287 5.38784 5.39399 5.43405 5.46704 5.63949 5.64897 5.66851 5.68421 5.72018 5.73470 6.31671 6.34686 6.35471 6.39402 6.43816 6.45960 6.49106 6.60308 6.65441 14.56202 49.88057 49.89707 49.91384 49.92750 49.95559 49.98146 66.83923 66.84689 66.85975 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 1.057308 -0.504777 -0.457940 -0.523119 -0.940207 0.429417 0.314057 0.418546 0.310724 -0.672990 0.308926 -0.741460 0.407038 0.336550 0.320791 -0.831417 0.408952 -0.753573 0.433726 -0.713817 0.393265 -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 1.057308 -0.504777 -0.457940 -0.523119 -0.510789 -0.027514 -0.013631 -0.003919 -0.005790 -0.009828 -1.00000 -1.09630366e+00 -1.51383553e-01 4.97013468e-01 8.55673275e+01 8.12062494e-01 8.51558529e+01 1.50467179e-01 6.62930831e-01 8.45620083e+01 -1.7804 -0.0005 -0.0002 0.0007 9.0057 17.5662 37.4120 46.9073 51.2760 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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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4033,-.592,-.2232;-1.7621,.7847,-.0055;-2.6068,-1.3036,-.4801;-.6152,-.642,-1.4253;-.6984,-1.0839,.9174;.023,-1.7052,.6953;.0672,1.2928,2.8811;1.6746,1.4666,1.2318;2.1132,-2.5781,1.2315;-.026,2.6806,-1.1252;.1987,2.3286,-1.9959;2.1828,-.3981,-1.1829;2.2724,.3773,-.5851;-.657,2.0347,-.7608;1.2372,-.4037,-1.4067;2.1525,1.8546,.4664;1.4394,2.2467,-.0783;.6829,.6552,2.4999;.1281,.063,1.9377;1.6214,-2.5984,.4012;1.9696,-1.8413,-.1217; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 666.1151293569 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) -0.0213816114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439265 0.000000 1.421588 2.302147 0.000000 1.438324 2.316605 2.301734 0.000000 1.428191 2.339830 2.375585 2.385519 0.000000 2.029088 3.142839 2.908455 2.456622 0.977673 0.000000 3.918017 3.454902 5.018848 4.770067 3.176566 3.710437 0.000000 3.978540 3.715793 5.379230 4.092663 3.497939 3.616132 2.309567 0.000000 4.292551 5.277896 5.179990 4.272152 3.199419 2.327676 4.678780 4.068473 0.000000 3.663432 2.803981 4.790719 3.387713 4.335432 4.748909 4.240823 3.149815 6.146879 0.000000 3.773447 3.192202 4.833369 3.132395 4.575751 4.852344 4.987512 3.652395 6.177158 0.965743 0.000000 3.717413 4.283439 4.924957 2.819081 3.630922 3.146644 4.883737 3.092964 3.253773 3.789514 3.468772 0.000000 3.818526 4.096197 5.161719 3.175336 3.635731 3.322078 4.208972 2.201203 3.472797 3.298350 3.177713 0.983145 0.000000 2.783145 1.831496 3.876231 2.758238 3.541791 4.070656 3.786615 3.119334 5.737763 0.973704 1.531020 3.763178 3.370345 0.000000 2.899687 3.517284 4.055226 1.867711 3.100088 2.754340 4.757251 3.263628 3.529193 3.344834 2.981804 0.971790 1.535102 3.154549 0.000000 4.370958 4.085523 5.789794 4.179890 4.119011 4.154476 3.239597 0.982257 4.498480 2.821540 3.178854 2.792071 1.817265 3.071163 3.073468 0.000000 4.019990 3.520263 5.397992 3.792119 4.081041 4.268796 3.398642 1.542852 5.044704 1.852408 2.285470 2.961067 2.108433 2.214883 2.971599 0.979288 0.000000 3.650110 3.503142 4.851840 4.333063 2.727114 3.043668 0.964815 1.802752 3.756216 4.212612 4.821567 4.113712 3.481559 3.785669 4.085345 2.780925 3.122883 0.000000 2.728273 2.805267 3.897827 3.515589 1.743393 2.163592 1.551118 2.204651 3.378586 4.032004 4.540006 3.764731 3.325927 3.433150 3.554272 3.077875 3.248504 0.987300 0.000000 3.682970 4.801967 4.509036 3.488043 2.818115 1.854481 4.868922 4.149380 0.965159 5.736889 5.660901 2.768827 3.201840 5.292242 2.869284 4.485071 4.872236 3.983903 3.416705 0.000000 3.598264 4.564552 4.621851 3.133547 2.961730 2.115473 4.739033 3.586336 1.547446 5.043549 4.902769 1.804100 2.286697 4.725646 2.062599 3.746929 4.122564 3.842057 3.355439 0.983799 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:1.5654,-.2988,.0558;1.1006,-1.5782,.5231;2.9847,-.361,.0051;1.0983,-.1435,-1.2957;1.0838,.7267,.9254;.8435,1.5535,.4623;-1.0913,-.4267,2.9327;-2.3007,-.1548,.984;-.5085,3.4461,.3729;-1.2073,-2.5604,-.7304;-1.0882,-2.3557,-1.6667;-1.4004,1.0989,-1.6963;-1.9704,.633,-1.0447;-.3857,-2.2495,-.3105;-.5775,.582,-1.6879;-2.8021,-.419,.1817;-2.3418,-1.2273,-.1244;-1.2131,.3244,2.3395;-.3572,.414,1.8556;.0261,3.0267,-.3125;-.5971,2.4456,-.8042; 0.8652608 0.7235066 0.5940646 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= 1.99D-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 -783.145575078271 -783.145575078 1 7.806475828019e+02 -3.205258644574e+03 9.753628333236e+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. PT66.300S Wed Jun 28 09:02:59 2023 -24.63788 -24.63764 -24.62840 -19.12729 -19.12091 -19.11897 -19.11472 -19.10892 -19.09988 -6.84418 -1.18764 -1.14659 -1.14042 -1.01839 -1.01449 -1.00902 -1.00216 -0.98898 -0.98446 -0.56684 -0.53477 -0.53179 -0.52784 -0.52700 -0.51785 -0.50819 -0.48979 -0.48458 -0.43197 -0.42466 -0.41124 -0.40667 -0.39926 -0.39571 -0.39399 -0.38967 -0.37832 -0.37405 -0.36162 -0.34655 -0.32461 -0.32185 -0.31747 -0.31472 -0.31026 -0.30533 -0.00095 0.02844 0.02885 0.03297 0.07729 0.08073 0.08394 0.09839 0.11443 0.12898 0.13693 0.14355 0.14788 0.15458 0.16112 0.16466 0.17496 0.18378 0.19018 0.19658 0.19989 0.20841 0.21529 0.22091 0.22387 0.23866 0.24239 0.25189 0.25270 0.25986 0.26801 0.27277 0.27413 0.28142 0.28566 0.29572 0.29936 0.30176 0.31274 0.32222 0.32974 0.33727 0.34898 0.35745 0.37630 0.39323 0.40233 0.40673 0.41177 0.44812 0.46944 0.49164 0.49874 0.50478 0.52679 0.53580 0.54358 0.55018 0.55897 0.56642 0.58115 0.58669 0.60385 0.61328 0.62554 0.65488 0.65948 0.67014 0.70491 0.77443 0.94107 0.96505 0.96510 0.97622 0.98730 0.99881 1.00338 1.02706 1.03792 1.05510 1.05655 1.06233 1.07580 1.08773 1.09469 1.10873 1.11974 1.13912 1.14619 1.19313 1.22385 1.25424 1.27790 1.28953 1.29082 1.30933 1.31984 1.32489 1.33253 1.34430 1.36300 1.36667 1.37636 1.39013 1.39826 1.41010 1.42462 1.42947 1.43625 1.44891 1.46595 1.47106 1.48783 1.48864 1.51205 1.52929 1.53938 1.57148 1.59316 1.61802 1.63874 1.65704 1.69042 1.71535 1.72349 1.73632 1.74638 1.78214 1.80189 1.80745 1.98353 2.00052 2.02674 2.04206 2.06723 2.07207 2.20207 2.22320 2.26397 2.26994 2.30393 2.31764 2.34100 2.38854 2.40975 2.44247 2.51523 2.59245 2.59564 2.62391 2.67687 2.70372 2.71689 2.74172 2.74576 2.77437 2.79592 2.84417 3.07611 3.08455 3.09232 3.09666 3.11318 3.12496 3.13715 3.14863 3.16521 3.17121 3.17908 3.19612 3.22999 3.31427 3.32422 3.33248 3.33982 3.37447 3.55155 3.68841 3.71501 3.72878 3.74013 3.77238 3.79113 3.80982 3.82690 3.83481 3.84471 3.85513 3.87541 3.88910 3.90725 3.91264 3.92710 3.93933 3.94610 3.96066 3.97153 4.10580 4.21095 4.22697 4.35692 4.65174 4.65928 5.01108 5.02641 5.03704 5.04301 5.05192 5.11636 5.30428 5.36287 5.38784 5.39399 5.43405 5.46704 5.63949 5.64897 5.66851 5.68421 5.72018 5.73470 6.31671 6.34686 6.35471 6.39402 6.43816 6.45960 6.49106 6.60308 6.65441 14.56202 49.88057 49.89707 49.91384 49.92750 49.95559 49.98146 66.83923 66.84689 66.85975 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 1.057308 -0.504777 -0.457940 -0.523120 -0.940207 0.429417 0.314057 0.418546 0.310724 -0.672990 0.308926 -0.741460 0.407038 0.336550 0.320791 -0.831416 0.408952 -0.753573 0.433726 -0.713817 0.393265 -1.00000 -2.7865 -0.3848 1.2633 3.0836 -101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575 -19.8105 5.7538 14.0567 -1.5135 -1.9313 5.4575 13.6576 17.5148 11.7139 -4.2744 10.2561 -2.0634 4.0068 -34.4434 15.3997 -2.9382 -1429.3865 -1009.7204 -522.5279 -10.9253 0.0825 -96.9167 74.8161 -20.0212 -9.8115 -353.0184 -296.6418 -233.5616 5.2152 -12.9744 37.9269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-078 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF50 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1455751 RMSD=1.247e-09 Dipole=0.7217731,0.7738207,0.5933522 Quadrupole=-9.2091546,-2.6990222,11.9081768,-8.1087807,-0.4567905,-3.0179313 PG=C01 [X(B1F3H11O6)] 0 -1.40329258 -0.5920408238 -0.223155424 0 -1.762099178 0.7846762629 -0.0054563744 0 -2.6068489061 -1.3036272745 -0.4800798394 0 -0.6151909776 -0.6419525158 -1.4253123233 0 -0.6984192749 -1.0839252512 0.9174285409 0 0.0230272217 -1.7052378237 0.6953227687 0 0.0671725059 1.2927530651 2.8810586073 0 1.6746369037 1.4666295257 1.2318397346 0 2.1131582613 -2.5781418181 1.2314827227 0 -0.0259990114 2.6806006636 -1.125159168 0 0.1986559435 2.3285589468 -1.9959379428 0 2.1828412138 -0.3980517911 -1.1829309239 0 2.2723596794 0.3773314278 -0.5851498476 0 -0.6570435098 2.0347255606 -0.760841709 0 1.2371714502 -0.403727048 -1.406655526 0 2.1525011964 1.8546204394 0.4663747363 0 1.4393552925 2.2467419414 -0.078297465 0 0.6829432088 0.6552244827 2.4999407842 0 0.1280541898 0.0629601482 1.9377290964 0 1.6214135019 -2.5984190426 0.4012365192 0 1.9696050195 -1.8413487481 -0.121704879 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4033,-.592,-.2232;-1.7621,.7847,-.0055;-2.6068,-1.3036,-.4801;-.6152,-.642,-1.4253;-.6984,-1.0839,.9174;.023,-1.7052,.6953;.0672,1.2928,2.8811;1.6746,1.4666,1.2318;2.1132,-2.5781,1.2315;-.026,2.6806,-1.1252;.1987,2.3286,-1.9959;2.1828,-.3981,-1.1829;2.2724,.3773,-.5851;-.657,2.0347,-.7608;1.2372,-.4037,-1.4067;2.1525,1.8546,.4664;1.4394,2.2467,-.0783;.6829,.6552,2.4999;.1281,.063,1.9377;1.6214,-2.5984,.4012;1.9696,-1.8413,-.1217; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 666.1151293569 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) -0.0213816114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439265 0.000000 1.421588 2.302147 0.000000 1.438324 2.316605 2.301734 0.000000 1.428191 2.339830 2.375585 2.385519 0.000000 2.029088 3.142839 2.908455 2.456622 0.977673 0.000000 3.918017 3.454902 5.018848 4.770067 3.176566 3.710437 0.000000 3.978540 3.715793 5.379230 4.092663 3.497939 3.616132 2.309567 0.000000 4.292551 5.277896 5.179990 4.272152 3.199419 2.327676 4.678780 4.068473 0.000000 3.663432 2.803981 4.790719 3.387713 4.335432 4.748909 4.240823 3.149815 6.146879 0.000000 3.773447 3.192202 4.833369 3.132395 4.575751 4.852344 4.987512 3.652395 6.177158 0.965743 0.000000 3.717413 4.283439 4.924957 2.819081 3.630922 3.146644 4.883737 3.092964 3.253773 3.789514 3.468772 0.000000 3.818526 4.096197 5.161719 3.175336 3.635731 3.322078 4.208972 2.201203 3.472797 3.298350 3.177713 0.983145 0.000000 2.783145 1.831496 3.876231 2.758238 3.541791 4.070656 3.786615 3.119334 5.737763 0.973704 1.531020 3.763178 3.370345 0.000000 2.899687 3.517284 4.055226 1.867711 3.100088 2.754340 4.757251 3.263628 3.529193 3.344834 2.981804 0.971790 1.535102 3.154549 0.000000 4.370958 4.085523 5.789794 4.179890 4.119011 4.154476 3.239597 0.982257 4.498480 2.821540 3.178854 2.792071 1.817265 3.071163 3.073468 0.000000 4.019990 3.520263 5.397992 3.792119 4.081041 4.268796 3.398642 1.542852 5.044704 1.852408 2.285470 2.961067 2.108433 2.214883 2.971599 0.979288 0.000000 3.650110 3.503142 4.851840 4.333063 2.727114 3.043668 0.964815 1.802752 3.756216 4.212612 4.821567 4.113712 3.481559 3.785669 4.085345 2.780925 3.122883 0.000000 2.728273 2.805267 3.897827 3.515589 1.743393 2.163592 1.551118 2.204651 3.378586 4.032004 4.540006 3.764731 3.325927 3.433150 3.554272 3.077875 3.248504 0.987300 0.000000 3.682970 4.801967 4.509036 3.488043 2.818115 1.854481 4.868922 4.149380 0.965159 5.736889 5.660901 2.768827 3.201840 5.292242 2.869284 4.485071 4.872236 3.983903 3.416705 0.000000 3.598264 4.564552 4.621851 3.133547 2.961730 2.115473 4.739033 3.586336 1.547446 5.043549 4.902769 1.804100 2.286697 4.725646 2.062599 3.746929 4.122564 3.842057 3.355439 0.983799 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:1.5654,-.2988,.0558;1.1006,-1.5782,.5231;2.9847,-.361,.0051;1.0983,-.1435,-1.2957;1.0838,.7267,.9254;.8435,1.5535,.4623;-1.0913,-.4267,2.9327;-2.3007,-.1548,.984;-.5085,3.4461,.3729;-1.2073,-2.5604,-.7304;-1.0882,-2.3557,-1.6667;-1.4004,1.0989,-1.6963;-1.9704,.633,-1.0447;-.3857,-2.2495,-.3105;-.5775,.582,-1.6879;-2.8021,-.419,.1817;-2.3418,-1.2273,-.1244;-1.2131,.3244,2.3395;-.3572,.414,1.8556;.0261,3.0267,-.3125;-.5971,2.4456,-.8042; 0.8652608 0.7235066 0.5940646 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= 1.99D-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 -783.145575078271 -783.145575078 1 7.806475828019e+02 -3.205258644574e+03 9.753628333236e+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. PT925S Wed Jun 28 09:05:11 2023 -24.63788 -24.63764 -24.62840 -19.12729 -19.12091 -19.11897 -19.11472 -19.10892 -19.09988 -6.84418 -1.18764 -1.14659 -1.14042 -1.01839 -1.01449 -1.00902 -1.00216 -0.98898 -0.98446 -0.56684 -0.53477 -0.53179 -0.52784 -0.52700 -0.51785 -0.50819 -0.48979 -0.48458 -0.43197 -0.42466 -0.41124 -0.40667 -0.39926 -0.39571 -0.39399 -0.38967 -0.37832 -0.37405 -0.36162 -0.34655 -0.32461 -0.32185 -0.31747 -0.31472 -0.31026 -0.30533 -0.00095 0.02844 0.02885 0.03297 0.07729 0.08073 0.08394 0.09839 0.11443 0.12898 0.13693 0.14355 0.14788 0.15458 0.16112 0.16466 0.17496 0.18378 0.19018 0.19658 0.19989 0.20841 0.21529 0.22091 0.22387 0.23866 0.24239 0.25189 0.25270 0.25986 0.26801 0.27277 0.27413 0.28142 0.28566 0.29572 0.29936 0.30176 0.31274 0.32222 0.32974 0.33727 0.34898 0.35745 0.37630 0.39323 0.40233 0.40673 0.41177 0.44812 0.46944 0.49164 0.49874 0.50478 0.52679 0.53580 0.54358 0.55018 0.55897 0.56642 0.58115 0.58669 0.60385 0.61328 0.62554 0.65488 0.65948 0.67014 0.70491 0.77443 0.94107 0.96505 0.96510 0.97622 0.98730 0.99881 1.00338 1.02706 1.03792 1.05510 1.05655 1.06233 1.07580 1.08773 1.09469 1.10873 1.11974 1.13912 1.14619 1.19313 1.22385 1.25424 1.27790 1.28953 1.29082 1.30933 1.31984 1.32489 1.33253 1.34430 1.36300 1.36667 1.37636 1.39013 1.39826 1.41010 1.42462 1.42947 1.43625 1.44891 1.46595 1.47106 1.48783 1.48864 1.51205 1.52929 1.53938 1.57148 1.59316 1.61802 1.63874 1.65704 1.69042 1.71535 1.72349 1.73632 1.74638 1.78214 1.80189 1.80745 1.98353 2.00052 2.02674 2.04206 2.06723 2.07207 2.20207 2.22320 2.26397 2.26994 2.30393 2.31764 2.34100 2.38854 2.40975 2.44247 2.51523 2.59245 2.59564 2.62391 2.67687 2.70372 2.71689 2.74172 2.74576 2.77437 2.79592 2.84417 3.07611 3.08455 3.09232 3.09666 3.11318 3.12496 3.13715 3.14863 3.16521 3.17121 3.17908 3.19612 3.22999 3.31427 3.32422 3.33248 3.33982 3.37447 3.55155 3.68841 3.71501 3.72878 3.74013 3.77238 3.79113 3.80982 3.82690 3.83481 3.84471 3.85513 3.87541 3.88910 3.90725 3.91264 3.92710 3.93933 3.94610 3.96066 3.97153 4.10580 4.21095 4.22697 4.35692 4.65174 4.65928 5.01108 5.02641 5.03704 5.04301 5.05192 5.11636 5.30428 5.36287 5.38784 5.39399 5.43405 5.46704 5.63949 5.64897 5.66851 5.68421 5.72018 5.73470 6.31671 6.34686 6.35471 6.39402 6.43816 6.45960 6.49106 6.60308 6.65441 14.56202 49.88057 49.89707 49.91384 49.92750 49.95559 49.98146 66.83923 66.84689 66.85975 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 1.057308 -0.504777 -0.457940 -0.523120 -0.940207 0.429417 0.314057 0.418546 0.310724 -0.672990 0.308926 -0.741460 0.407038 0.336550 0.320791 -0.831416 0.408952 -0.753573 0.433726 -0.713817 0.393265 -1.00000 -2.7865 -0.3848 1.2633 3.0836 -101.0779 -75.5136 -67.2107 -1.5135 -1.9313 5.4575 -19.8105 5.7538 14.0567 -1.5135 -1.9313 5.4575 13.6576 17.5148 11.7139 -4.2744 10.2561 -2.0634 4.0068 -34.4434 15.3997 -2.9382 -1429.3865 -1009.7204 -522.5279 -10.9253 0.0825 -96.9167 74.8161 -20.0212 -9.8115 -353.0184 -296.6418 -233.5616 5.2152 -12.9744 37.9269 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-078 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF50 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1455751 RMSD=1.247e-09 Dipole=0.7217731,0.7738207,0.5933522 Quadrupole=-9.2091546,-2.6990222,11.9081768,-8.1087807,-0.4567905,-3.0179313 PG=C01 [X(B1F3H11O6)] 0 -1.40329258 -0.5920408238 -0.223155424 0 -1.762099178 0.7846762629 -0.0054563744 0 -2.6068489061 -1.3036272745 -0.4800798394 0 -0.6151909776 -0.6419525158 -1.4253123233 0 -0.6984192749 -1.0839252512 0.9174285409 0 0.0230272217 -1.7052378237 0.6953227687 0 0.0671725059 1.2927530651 2.8810586073 0 1.6746369037 1.4666295257 1.2318397346 0 2.1131582613 -2.5781418181 1.2314827227 0 -0.0259990114 2.6806006636 -1.125159168 0 0.1986559435 2.3285589468 -1.9959379428 0 2.1828412138 -0.3980517911 -1.1829309239 0 2.2723596794 0.3773314278 -0.5851498476 0 -0.6570435098 2.0347255606 -0.760841709 0 1.2371714502 -0.403727048 -1.406655526 0 2.1525011964 1.8546204394 0.4663747363 0 1.4393552925 2.2467419414 -0.078297465 0 0.6829432088 0.6552244827 2.4999407842 0 0.1280541898 0.0629601482 1.9377290964 0 1.6214135019 -2.5984190426 0.4012365192 0 1.9696050195 -1.8413487481 -0.121704879 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.4033,-.592,-.2232;-1.7621,.7847,-.0055;-2.6068,-1.3036,-.4801;-.6152,-.642,-1.4253;-.6984,-1.0839,.9174;.023,-1.7052,.6953;.0672,1.2928,2.8811;1.6746,1.4666,1.2318;2.1132,-2.5781,1.2315;-.026,2.6806,-1.1252;.1987,2.3286,-1.9959;2.1828,-.3981,-1.1829;2.2724,.3773,-.5851;-.657,2.0347,-.7608;1.2372,-.4037,-1.4067;2.1525,1.8546,.4664;1.4394,2.2467,-.0783;.6829,.6552,2.4999;.1281,.063,1.9377;1.6214,-2.5984,.4012;1.9696,-1.8413,-.1217; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF50 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 666.1151293569 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) -0.0213816114 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.439265 0.000000 1.421588 2.302147 0.000000 1.438324 2.316605 2.301734 0.000000 1.428191 2.339830 2.375585 2.385519 0.000000 2.029088 3.142839 2.908455 2.456622 0.977673 0.000000 3.918017 3.454902 5.018848 4.770067 3.176566 3.710437 0.000000 3.978540 3.715793 5.379230 4.092663 3.497939 3.616132 2.309567 0.000000 4.292551 5.277896 5.179990 4.272152 3.199419 2.327676 4.678780 4.068473 0.000000 3.663432 2.803981 4.790719 3.387713 4.335432 4.748909 4.240823 3.149815 6.146879 0.000000 3.773447 3.192202 4.833369 3.132395 4.575751 4.852344 4.987512 3.652395 6.177158 0.965743 0.000000 3.717413 4.283439 4.924957 2.819081 3.630922 3.146644 4.883737 3.092964 3.253773 3.789514 3.468772 0.000000 3.818526 4.096197 5.161719 3.175336 3.635731 3.322078 4.208972 2.201203 3.472797 3.298350 3.177713 0.983145 0.000000 2.783145 1.831496 3.876231 2.758238 3.541791 4.070656 3.786615 3.119334 5.737763 0.973704 1.531020 3.763178 3.370345 0.000000 2.899687 3.517284 4.055226 1.867711 3.100088 2.754340 4.757251 3.263628 3.529193 3.344834 2.981804 0.971790 1.535102 3.154549 0.000000 4.370958 4.085523 5.789794 4.179890 4.119011 4.154476 3.239597 0.982257 4.498480 2.821540 3.178854 2.792071 1.817265 3.071163 3.073468 0.000000 4.019990 3.520263 5.397992 3.792119 4.081041 4.268796 3.398642 1.542852 5.044704 1.852408 2.285470 2.961067 2.108433 2.214883 2.971599 0.979288 0.000000 3.650110 3.503142 4.851840 4.333063 2.727114 3.043668 0.964815 1.802752 3.756216 4.212612 4.821567 4.113712 3.481559 3.785669 4.085345 2.780925 3.122883 0.000000 2.728273 2.805267 3.897827 3.515589 1.743393 2.163592 1.551118 2.204651 3.378586 4.032004 4.540006 3.764731 3.325927 3.433150 3.554272 3.077875 3.248504 0.987300 0.000000 3.682970 4.801967 4.509036 3.488043 2.818115 1.854481 4.868922 4.149380 0.965159 5.736889 5.660901 2.768827 3.201840 5.292242 2.869284 4.485071 4.872236 3.983903 3.416705 0.000000 3.598264 4.564552 4.621851 3.133547 2.961730 2.115473 4.739033 3.586336 1.547446 5.043549 4.902769 1.804100 2.286697 4.725646 2.062599 3.746929 4.122564 3.842057 3.355439 0.983799 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:1.5654,-.2988,.0558;1.1006,-1.5782,.5231;2.9847,-.361,.0051;1.0983,-.1435,-1.2957;1.0838,.7267,.9254;.8435,1.5535,.4623;-1.0913,-.4267,2.9327;-2.3007,-.1548,.984;-.5085,3.4461,.3729;-1.2073,-2.5604,-.7304;-1.0882,-2.3557,-1.6667;-1.4004,1.0989,-1.6963;-1.9704,.633,-1.0447;-.3857,-2.2495,-.3105;-.5775,.582,-1.6879;-2.8021,-.419,.1817;-2.3418,-1.2273,-.1244;-1.2131,.3244,2.3395;-.3572,.414,1.8556;.0261,3.0267,-.3125;-.5971,2.4456,-.8042; 0.8652608 0.7235066 0.5940646 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= 6.04D-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 -783.149827810123 -783.182594935555 -0.032767125432 -783.182756871496 -0.000161935941 -783.182912993631 -0.000156122135 -783.182921713966 -0.000008720334 -783.182922596474 -0.000000882509 -783.182922618053 -0.000000021579 -783.182922629342 -0.000000011290 -783.182922629414 -0.000000000072 -783.182922629 9 7.805377616938e+02 -3.205572551228e+03 9.757492135345e+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. PT1196.800S Wed Jun 28 09:07:41 2023 -24.63580 -24.63571 -24.62674 -19.12686 -19.12046 -19.11855 -19.11425 -19.10861 -19.09783 -6.83414 -1.18394 -1.14365 -1.13755 -1.01697 -1.01301 -1.00766 -1.00062 -0.98755 -0.98183 -0.56349 -0.53299 -0.53024 -0.52626 -0.52474 -0.51653 -0.50589 -0.48693 -0.48160 -0.43081 -0.42404 -0.41078 -0.40581 -0.39881 -0.39558 -0.39347 -0.38945 -0.37752 -0.37329 -0.36077 -0.34540 -0.32468 -0.32183 -0.31741 -0.31471 -0.31034 -0.30465 -0.00146 0.02743 0.02843 0.03240 0.07556 0.07909 0.08258 0.09628 0.11152 0.12706 0.13448 0.14176 0.14506 0.15267 0.15806 0.16091 0.17043 0.17880 0.18744 0.19294 0.19527 0.19965 0.20530 0.21590 0.22159 0.23325 0.23691 0.24428 0.24771 0.25260 0.25774 0.26502 0.26655 0.27442 0.27674 0.28157 0.28515 0.29149 0.29762 0.30734 0.31506 0.32537 0.33221 0.34633 0.35960 0.38022 0.38323 0.39250 0.40036 0.42648 0.43517 0.44213 0.45804 0.46632 0.47436 0.48508 0.49476 0.50238 0.51640 0.52378 0.54007 0.54308 0.55350 0.55747 0.56406 0.58409 0.59558 0.60887 0.61777 0.62441 0.63070 0.63810 0.65129 0.65835 0.67337 0.68225 0.69244 0.70642 0.71735 0.72734 0.74384 0.74745 0.76186 0.77648 0.79533 0.80957 0.82919 0.84426 0.86876 0.87936 0.88761 0.89418 0.90290 0.92309 0.93274 0.95115 0.95630 0.96391 0.97115 0.98989 0.99915 1.01313 1.01675 1.01920 1.02972 1.03777 1.04025 1.04879 1.06502 1.06651 1.07277 1.07728 1.09833 1.10126 1.11125 1.11428 1.12375 1.13138 1.14309 1.16834 1.18162 1.18762 1.20920 1.21339 1.22041 1.22275 1.23066 1.23643 1.25256 1.26857 1.28320 1.29304 1.30973 1.31698 1.31760 1.33486 1.33709 1.34814 1.36001 1.36244 1.37597 1.38367 1.39150 1.40409 1.41736 1.41983 1.44221 1.44904 1.46733 1.48521 1.50264 1.50465 1.51325 1.52266 1.54163 1.55810 1.56828 1.57296 1.58100 1.59787 1.62249 1.63146 1.64818 1.65851 1.67801 1.69079 1.69934 1.71587 1.75058 1.78410 1.79122 1.81691 1.82540 1.86668 1.88150 1.92193 1.94260 1.97790 1.98331 2.02480 2.05168 2.07181 2.09767 2.17724 2.18997 2.22173 2.23776 2.24204 2.26830 2.29305 2.30168 2.33453 2.37247 2.41164 2.51394 2.52803 2.59921 2.67426 2.69156 2.70226 2.72821 2.73668 2.75122 2.78858 2.79523 2.80358 2.82284 2.84906 2.86765 2.89652 2.92377 3.00182 3.09200 3.13395 3.14713 3.15666 3.18430 3.19861 3.20771 3.23585 3.26496 3.29716 3.30896 3.33150 3.33663 3.35570 3.36798 3.38710 3.40186 3.43640 3.44144 3.45125 3.48301 3.49645 3.50422 3.53791 3.54810 3.56470 3.58326 3.59948 3.62035 3.64013 3.68017 3.76665 3.77889 3.82870 3.85753 3.91013 3.92422 3.95397 4.03444 4.04238 4.06483 4.11345 4.12375 4.15847 4.17733 4.19061 4.23047 4.24749 4.25604 4.28764 4.33036 4.35225 4.35551 4.38063 4.39016 4.64279 4.64859 4.65495 4.67199 4.67669 4.67976 4.68966 4.70020 4.72704 4.74125 4.76862 4.77222 4.78855 4.79159 4.81047 4.84292 4.85530 4.88015 4.89476 4.89742 4.90754 4.93344 4.93747 4.96921 4.99458 5.00839 5.02057 5.03200 5.03878 5.04454 5.05557 5.09090 5.11606 5.12110 5.17549 5.19046 5.19315 5.20509 5.23220 5.25990 5.27210 5.27473 5.28506 5.29169 5.30742 5.32770 5.33736 5.34501 5.36181 5.36410 5.38664 5.40067 5.41636 5.42362 5.44802 5.45383 5.47998 5.48430 5.48990 5.54984 5.58894 5.60070 5.60275 5.61692 5.62405 5.64982 5.67170 5.69439 5.70856 5.75175 5.75412 5.76489 5.80943 5.81888 5.86105 5.86467 5.90045 5.94897 5.99436 6.11534 6.40695 6.44727 6.47803 6.50012 6.53007 6.60033 6.65905 6.66459 6.66619 6.69240 6.70552 6.71780 6.73619 6.76363 6.80652 6.86268 6.86619 6.91878 6.94920 6.95947 6.96795 6.98281 6.99803 7.00482 7.02586 7.04562 7.07364 7.08913 7.09742 7.11629 7.13034 7.16075 7.21591 7.31723 7.37829 7.38842 7.42561 7.43243 7.66592 8.04901 8.07155 14.36112 14.36866 14.37927 14.38469 14.38900 14.39027 14.39420 14.39569 14.40504 14.42173 14.44027 14.44508 14.46749 14.46800 14.47985 14.50236 14.52375 14.57369 14.66666 14.67910 14.68589 14.69190 14.70884 14.71307 14.97394 15.07220 15.07335 15.08767 15.08832 15.09492 16.01731 19.35197 19.36013 19.36929 19.37575 19.39058 19.39898 19.40735 19.44209 19.45753 19.47572 19.51586 19.56966 19.57751 19.62882 19.64469 50.02048 50.02948 50.04298 50.05749 50.07270 50.20914 66.98504 67.06169 67.07058 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 1.234361 -0.477050 -0.596769 -0.513972 -1.001504 0.434649 0.288815 0.449571 0.284231 -0.668302 0.285153 -0.844004 0.436106 0.358695 0.370215 -0.869263 0.417054 -0.810876 0.513031 -0.774230 0.484086 -1.00000 -2.8817 -0.3023 1.1984 3.1355 -99.5293 -74.6293 -66.7127 -1.3140 -1.8867 5.1958 -19.2389 5.6612 13.5778 -1.3140 -1.8867 5.1958 10.6329 16.9910 11.0348 -4.3397 10.0696 -2.2004 3.3997 -33.1197 14.9446 -3.1982 -1409.8924 -998.0942 -519.6336 -10.7388 0.4375 -89.8992 72.2938 -20.0269 -10.4027 -349.3330 -293.6254 -231.8702 5.3103 -12.5410 35.8704 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-078 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF50 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1829226 RMSD=6.717e-09 Dipole=0.7752094,0.7634513,0.5813869 Quadrupole=-9.0141264,-2.4630842,11.4772106,-7.8661052,-0.4815262,-2.8844703 PG=C01 [X(B1F3H11O6)] 0 -1.40329258 -0.5920408238 -0.223155424 0 -1.762099178 0.7846762629 -0.0054563744 0 -2.6068489061 -1.3036272745 -0.4800798394 0 -0.6151909776 -0.6419525158 -1.4253123233 0 -0.6984192749 -1.0839252512 0.9174285409 0 0.0230272217 -1.7052378237 0.6953227687 0 0.0671725059 1.2927530651 2.8810586073 0 1.6746369037 1.4666295257 1.2318397346 0 2.1131582613 -2.5781418181 1.2314827227 0 -0.0259990114 2.6806006636 -1.125159168 0 0.1986559435 2.3285589468 -1.9959379428 0 2.1828412138 -0.3980517911 -1.1829309239 0 2.2723596794 0.3773314278 -0.5851498476 0 -0.6570435098 2.0347255606 -0.760841709 0 1.2371714502 -0.403727048 -1.406655526 0 2.1525011964 1.8546204394 0.4663747363 0 1.4393552925 2.2467419414 -0.078297465 0 0.6829432088 0.6552244827 2.4999407842 0 0.1280541898 0.0629601482 1.9377290964 0 1.6214135019 -2.5984190426 0.4012365192 0 1.9696050195 -1.8413487481 -0.121704879