Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF59 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:-1.3459,-.7017,-.155;-.5467,-1.5117,-1.0023;-1.436,.5815,-.7164;-2.6261,-1.2734,-.1009;-.7588,-.5709,1.1661;-.7966,-1.3934,1.6656;4.1821,-.7657,-.3251;1.6038,1.5761,.1086;-1.588,.7729,2.153;1.8111,-.1358,-2.2953;1.6869,.7112,-1.8163;1.8595,.4228,1.4147;2.401,-.2098,.901;1.0023,-.6243,-2.1004;.9581,.052,1.3834;1.3975,2.0978,-.7004;.4358,2.0788,-.7416;3.3415,-1.2327,-.2866;2.8422,-.8939,-1.0613;-2.0388,1.5168,2.5867;-2.196,2.1368,1.8698; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141448/Gau-5738.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141448/" 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/ CONF59 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 1 1 1 1 5 5 5 7 8 8 9 10 10 10 11 12 12 13 16 18 20 2 3 4 5 6 9 15 18 12 16 20 11 14 19 16 13 15 18 17 19 21 1.4188 1.4035 1.4031 1.4516 0.9631 1.862 1.8392 0.9624 1.7611 0.9845 0.972 0.981 0.9647 1.7778 1.8032 0.9784 0.9752 1.8279 0.9628 0.982 0.9608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 9 11 11 14 8 8 13 8 8 11 7 7 13 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 9 15 9 15 15 14 19 19 13 15 15 11 17 17 13 19 19 21 108.6193 107.7165 111.537 109.2326 107.9178 111.7589 112.2804 111.5469 121.0375 108.9055 105.3468 96.2383 103.4412 95.898 97.4736 96.5647 95.2171 104.4109 93.8679 103.5313 96.821 101.7621 104.1908 93.3159 103.7016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 10 12 5 10 12 5 10 12 5 10 8 9 11 13 15 19 8 9 11 13 15 19 16 20 16 18 12 18 16 20 16 18 12 18 1 17 1 1 10 5 1 17 1 1 10 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.2883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.7209 173.0325 176.4356 175.4074 173.2841 185.2374 176.2614 173.6012 171.404 176.9511 184.8305 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 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 6 15 14 14 19 19 11 11 14 14 13 13 15 15 8 8 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 6 9 15 6 9 15 6 9 15 8 13 8 13 8 13 21 21 21 8 17 8 17 7 13 7 13 11 17 11 17 7 19 7 19 -69.9579 167.4779 55.5181 170.8102 48.2459 -63.7138 50.6904 -71.8738 176.1664 37.7164 -59.4891 166.478 69.2726 -81.4516 -178.6571 -36.2246 -160.7477 90.1465 74.6434 -29.0647 -23.2405 -126.9487 -71.5877 30.0592 -175.5515 -73.9046 24.1282 120.8608 -80.6107 16.1219 76.8232 -27.7414 172.4005 67.8358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 652.4069812873 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.32D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 84 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00138 0.00240 0.00346 0.00393 0.00540 0.00656 0.00942 0.01046 0.01078 0.01333 0.01495 0.01704 0.01916 0.02131 0.02505 0.02838 0.03729 0.03820 0.04670 0.04784 0.05538 0.05780 0.05984 0.06102 0.06553 0.07118 0.07657 0.07819 0.08262 0.08604 0.09026 0.09590 0.09860 0.10300 0.12294 0.16214 0.17858 0.21552 0.25574 0.27865 0.30647 0.35687 0.38087 0.42708 0.43975 0.48141 0.49232 0.50552 0.50996 0.52754 0.54673 0.55252 0.55273 0.57712 0.59906 1.18748 -6.94620422e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.71717 2.69184 2.67431 2.72739 1.82213 3.48170 3.49733 1.82376 3.48817 1.85527 1.84768 1.84886 1.83725 3.40097 3.61270 1.84998 1.84904 3.49949 1.83377 1.85940 1.82473 1.87575 1.87533 1.95291 1.90451 1.89110 1.96199 1.95581 1.99348 2.09274 2.09862 1.88303 1.37784 1.79912 1.72363 1.72235 1.74090 1.57280 1.83332 1.58467 1.80260 1.56686 1.92855 1.83557 1.60903 1.80707 2.93642 3.03156 2.89633 3.06084 3.10922 2.95511 3.23333 3.19504 3.02660 3.01614 2.99244 3.18426 -1.35407 2.46659 0.87966 2.86423 0.40171 -1.18522 0.75810 -1.70443 2.99183 0.76745 -0.95376 3.06852 1.34731 -1.16164 -2.88285 -1.20802 2.64020 0.83886 1.36301 -0.44294 -0.36735 -2.17329 -1.32609 0.59713 -3.14082 -1.21761 0.36652 1.92272 -1.46102 0.09517 1.39519 -0.45511 2.98758 1.13728 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00008 0.00006 0.00000 -0.00028 0.00001 0.00001 -0.00002 -0.00000 0.00005 0.00041 0.00000 0.00000 0.00005 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00016 0.00001 -0.00020 0.00012 -0.00010 0.00001 0.00002 -0.00010 0.00031 0.00014 -0.00001 -0.00006 -0.00001 -0.00020 -0.00027 -0.00000 -0.00004 -0.00001 0.00000 -0.00003 -0.00016 -0.00014 -0.00013 0.00003 0.00002 -0.00009 0.00003 -0.00013 -0.00001 -0.00004 -0.00011 0.00003 0.00007 -0.00010 0.00004 0.00008 -0.00011 0.00003 0.00006 0.00005 -0.00030 0.00015 -0.00020 -0.00009 -0.00044 0.00021 0.00029 0.00018 -0.00002 -0.00003 0.00009 0.00009 0.00026 -0.00003 0.00026 -0.00003 -0.00009 -0.00029 -0.00009 -0.00030 0.00004 0.00011 0.00023 0.00029 0.00001 -0.00006 0.00001 0.00008 0.00001 0.00001 -0.00012 0.00002 -0.00018 0.00004 -0.00000 0.00001 -0.00003 0.00042 -0.00018 0.00000 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00009 -0.00042 0.00018 0.00023 -0.00008 0.00036 0.00003 -0.00005 0.00021 -0.00021 -0.00007 -0.00001 -0.00013 0.00002 -0.00029 -0.00040 -0.00003 0.00008 0.00008 0.00014 0.00027 0.00033 0.00019 -0.00013 -0.00012 -0.00026 0.00006 -0.00000 0.00001 0.00002 0.00020 0.00010 0.00034 0.00005 0.00008 0.00032 0.00003 0.00006 0.00030 0.00002 -0.00002 0.00023 -0.00008 0.00017 0.00028 0.00054 -0.00004 0.00042 0.00030 0.00006 0.00002 -0.00017 -0.00022 0.00044 -0.00002 0.00039 -0.00007 0.00015 -0.00014 0.00016 -0.00013 -0.00020 -0.00017 -0.00030 -0.00028 0.00002 -0.00006 0.00001 0.00008 0.00001 -0.00006 -0.00006 0.00002 -0.00047 0.00006 0.00001 -0.00001 -0.00003 0.00047 0.00022 0.00000 0.00000 0.00008 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00010 -0.00026 0.00018 0.00003 0.00004 0.00026 0.00004 -0.00004 0.00011 0.00009 0.00007 -0.00001 -0.00019 0.00001 -0.00049 -0.00067 -0.00003 0.00005 0.00007 0.00014 0.00024 0.00017 0.00005 -0.00026 -0.00010 -0.00025 -0.00003 0.00002 -0.00012 0.00001 0.00016 -0.00001 0.00037 0.00012 -0.00002 0.00036 0.00011 -0.00005 0.00034 0.00008 0.00003 -0.00007 0.00007 -0.00003 0.00019 0.00009 0.00016 0.00071 0.00048 0.00005 -0.00001 -0.00008 -0.00013 0.00069 -0.00005 0.00065 -0.00010 0.00007 -0.00043 0.00007 -0.00043 -0.00016 -0.00007 -0.00008 0.00001 2.71719 2.69178 2.67431 2.72747 1.82214 3.48164 3.49727 1.82378 3.48771 1.85533 1.84769 1.84885 1.83722 3.40144 3.61292 1.84999 1.84904 3.49956 1.83376 1.85937 1.82473 1.87576 1.87531 1.95290 1.90454 1.89110 1.96197 1.95571 1.99322 2.09293 2.09865 1.88307 1.37810 1.79916 1.72360 1.72245 1.74099 1.57286 1.83331 1.58448 1.80262 1.56637 1.92788 1.83554 1.60908 1.80714 2.93657 3.03180 2.89650 3.06088 3.10896 2.95502 3.23309 3.19501 3.02663 3.01602 2.99245 3.18441 -1.35408 2.46696 0.87978 2.86421 0.40207 -1.18511 0.75805 -1.70409 2.99191 0.76748 -0.95382 3.06859 1.34728 -1.16146 -2.88276 -1.20785 2.64091 0.83935 1.36305 -0.44295 -0.36743 -2.17342 -1.32539 0.59708 -3.14018 -1.21771 0.36659 1.92229 -1.46095 0.09474 1.39503 -0.45518 2.98750 1.13730 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.001708 0.000344 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.436121e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 5 7 8 8 9 10 10 10 11 12 12 13 16 18 20 2 3 4 5 6 9 15 18 12 16 20 11 14 19 16 13 15 18 17 19 21 1.4379 1.4245 1.4152 1.4433 0.9642 1.8424 1.8507 0.9651 1.8459 0.9818 0.9778 0.9784 0.9722 1.7997 1.9118 0.979 0.9785 1.8518 0.9704 0.984 0.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 9 11 11 14 8 8 13 8 8 11 7 7 13 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 9 15 9 15 15 14 19 19 13 15 15 11 17 17 13 19 19 21 107.4726 107.4485 111.8932 109.1206 108.3518 112.4137 112.0598 114.2182 119.9052 120.242 107.8896 78.9443 103.0817 98.757 98.6831 99.7461 90.1147 105.0413 90.7949 103.2815 89.7744 110.4978 105.1703 92.1907 103.5376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 5 10 12 5 10 12 5 10 12 5 8 9 11 13 15 19 8 9 11 13 15 16 20 16 18 12 18 16 20 16 18 12 1 17 1 1 10 5 1 17 1 1 10 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.2447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6957 165.9475 175.3729 178.145 169.3155 185.2563 183.0625 173.4116 172.8121 171.4542 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 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 6 15 14 14 19 19 11 11 14 14 13 13 15 15 8 8 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 6 9 15 6 9 15 6 9 15 8 13 8 13 8 13 21 21 21 8 17 8 17 7 13 7 13 11 17 11 17 7 19 7 -77.5823 141.3254 50.4009 164.1084 23.0161 -67.9084 43.4359 -97.6564 171.4191 43.9718 -54.6463 175.8134 77.1953 -66.5572 -165.1754 -69.2143 151.2722 48.0633 78.0946 -25.3785 -21.0473 -124.5205 -75.9791 34.213 -179.9558 -69.7637 21.0003 110.1636 -83.7104 5.4529 79.9383 -26.0759 171.1755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0204516499 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:-1.3459,-.7017,-.155;-.5467,-1.5117,-1.0023;-1.436,.5815,-.7164;-2.6261,-1.2734,-.101;-.7588,-.5709,1.1661;-.7966,-1.3934,1.6656;4.1821,-.7657,-.3251;1.6038,1.5761,.1086;-1.588,.7729,2.153;1.8111,-.1358,-2.2953;1.6869,.7112,-1.8163;1.8595,.4228,1.4147;2.401,-.2098,.901;1.0023,-.6243,-2.1004;.9581,.052,1.3834;1.3975,2.0978,-.7004;.4358,2.0788,-.7415;3.3415,-1.2327,-.2866;2.8422,-.8939,-1.0613;-2.0388,1.5168,2.5867;-2.196,2.1369,1.8698; 0.000000 1.418765 0.000000 1.403462 2.292179 0.000000 1.403083 2.278830 2.288155 0.000000 1.451593 2.373201 2.308759 2.363427 0.000000 2.023530 2.682141 3.159554 2.545937 0.963063 0.000000 5.531003 4.834910 5.790619 6.830752 5.164688 5.398575 0.000000 3.736084 3.923382 3.303091 5.104446 3.362952 4.123601 3.509912 0.000000 2.749488 4.032307 2.879783 3.216433 1.862040 2.357275 6.465431 3.874527 0.000000 3.855855 3.020573 3.681181 5.079124 4.332967 4.906113 3.146418 2.958401 5.671538 0.000000 3.735531 3.254674 3.313501 5.048070 4.064479 4.766656 3.260530 2.111912 5.146254 0.980982 0.000000 3.742093 3.920970 3.927799 5.029415 2.811530 3.227490 3.135897 1.761095 3.542988 3.752139 3.248503 0.000000 3.923830 3.742489 4.238499 5.235137 3.191379 3.494340 2.232636 2.110144 4.294763 3.251093 2.956703 0.978402 0.000000 3.050360 2.095858 3.052022 4.193355 3.711358 4.243817 3.644513 3.175370 5.172314 0.964730 1.527416 3.766583 3.337111 0.000000 2.871078 3.225055 3.228205 4.099545 1.839248 2.290833 3.739234 2.089220 2.755780 3.780943 3.347238 0.975217 1.543778 3.549085 0.000000 3.957357 4.110869 3.213779 5.283333 3.905791 4.754013 4.011741 0.984512 4.337096 2.775510 1.803165 2.737332 2.982681 3.086370 2.953072 0.000000 3.354059 3.731659 2.397181 4.585101 3.476656 4.401104 4.722239 1.529636 3.765561 3.034839 2.142602 3.069062 3.434802 3.078053 2.982669 0.962788 0.000000 4.719275 3.963357 5.128460 5.970628 4.400111 4.578337 0.962364 3.326423 5.854396 2.753221 2.976046 2.798482 1.827929 3.021893 3.181222 3.878467 4.429075 0.000000 4.289339 3.445192 4.538576 5.564881 4.246483 4.574522 1.534232 3.000508 5.721546 1.777767 2.116883 2.971552 2.124463 2.130098 3.228185 3.341762 3.837991 0.982018 0.000000 3.594247 4.927397 3.485510 3.918421 2.831058 3.295584 7.237930 4.406005 0.971980 6.433226 5.823767 4.215103 5.053148 5.983428 3.546088 4.790715 4.185297 6.690543 6.553110 0.000000 3.588832 4.927613 3.112142 3.962220 3.145239 3.802994 7.343178 4.225483 1.519943 6.210457 5.540473 4.426306 5.251431 5.797907 3.811995 4.418259 3.707953 6.831406 6.569633 0.960774 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:1.2381,-.976,-.1232;.147,-1.8514,-.3598;1.1892,-.5499,1.2131;2.4207,-1.701,-.3341;1.1703,.2011,-.97;1.3408,-.0045,-1.8953;-3.9799,.5372,-1.1596;-1.2971,1.5929,.8422;2.3676,1.514,-.4132;-2.441,-1.1296,1.0206;-2.109,-.2804,1.3825;-1.1292,1.8171,-.8965;-1.8513,1.2107,-1.1577;-1.6431,-1.56,.6906;-.3196,1.2794,-.9774;-1.3666,1.3131,1.7836;-.4857,.9813,1.9856;-3.2072,.0032,-1.369;-3.0009,-.4615,-.5288;2.9824,2.1654,-.0359;2.9053,2.0288,.9119; 1.0076791 0.5899045 0.5000757 -24.63259 -24.63233 -24.63028 -19.12034 -19.11901 -19.11882 -19.11370 -19.11126 -19.11056 -6.83944 -1.19029 -1.14544 -1.14309 -1.02254 -1.00924 -1.00812 -1.00436 -0.99563 -0.98874 -0.56495 -0.53082 -0.52793 -0.52469 -0.52327 -0.52076 -0.51629 -0.49268 -0.48780 -0.42683 -0.42061 -0.41306 -0.40443 -0.40262 -0.39752 -0.39525 -0.39218 -0.37716 -0.37471 -0.35967 -0.34677 -0.32202 -0.32016 -0.31776 -0.31665 -0.31123 -0.30918 -0.00282 0.02559 0.02870 0.03263 0.06678 0.08152 0.09274 0.10079 0.10927 0.12767 0.13326 0.13696 0.14851 0.15223 0.15349 0.16366 0.17007 0.17501 0.18248 0.18813 0.19855 0.19985 0.20986 0.21539 0.22846 0.23811 0.24570 0.25007 0.25690 0.26068 0.26479 0.26903 0.27436 0.27869 0.28427 0.28671 0.29544 0.29859 0.31167 0.31533 0.32543 0.33354 0.35128 0.35791 0.36986 0.39789 0.40044 0.41869 0.42502 0.46222 0.46763 0.49002 0.50087 0.51222 0.51599 0.52179 0.53569 0.54205 0.54859 0.55942 0.57895 0.58735 0.60049 0.63455 0.64076 0.65375 0.65575 0.67008 0.69004 0.76103 0.94442 0.96218 0.97133 0.97326 0.98785 1.00234 1.00602 1.01606 1.02024 1.03515 1.04086 1.05649 1.06888 1.08369 1.08647 1.09309 1.11033 1.14834 1.16777 1.18544 1.22380 1.24359 1.27468 1.28100 1.29299 1.30122 1.31047 1.33243 1.33662 1.34240 1.34914 1.37077 1.38049 1.39030 1.39707 1.40677 1.41189 1.41943 1.44367 1.45716 1.46303 1.47467 1.48386 1.48790 1.51346 1.52757 1.54224 1.55719 1.57146 1.59132 1.63037 1.63299 1.65884 1.68664 1.70597 1.73512 1.74374 1.77778 1.81561 1.83295 1.98939 2.00330 2.03383 2.04694 2.07028 2.09420 2.12484 2.14832 2.21877 2.26683 2.29819 2.32638 2.36958 2.39014 2.41024 2.44012 2.48324 2.48888 2.62263 2.67682 2.70117 2.70774 2.71643 2.73764 2.75771 2.76082 2.78763 2.80753 3.07748 3.07853 3.10718 3.11797 3.12124 3.13500 3.13980 3.14835 3.15201 3.15644 3.17556 3.23215 3.23903 3.30515 3.33486 3.34246 3.35410 3.37493 3.52635 3.69295 3.69930 3.73066 3.75506 3.77034 3.79422 3.80837 3.81775 3.82862 3.84396 3.85219 3.87629 3.89191 3.91018 3.92392 3.92973 3.93776 3.96014 3.98310 3.99247 4.11773 4.24612 4.26969 4.37735 4.65701 4.67051 4.96059 5.02188 5.03114 5.05227 5.08090 5.13576 5.31412 5.35908 5.37678 5.41344 5.44329 5.47539 5.57675 5.67352 5.68444 5.70095 5.70447 5.77321 6.31437 6.32429 6.34546 6.39548 6.41226 6.45303 6.46599 6.59419 6.60077 14.57903 49.88375 49.90044 49.91462 49.93236 49.96849 49.97712 66.83687 66.84856 66.85279 1-A. -3.0825 0.4138 -0.6065 3.1687 -89.7328 -91.2935 -68.8991 -5.1127 4.7651 2.7639 -6.4243 -7.9850 14.4094 -5.1127 4.7651 2.7639 -79.7485 -38.6845 -10.9315 -21.6251 7.1887 0.8038 40.1975 -3.3305 9.5976 14.2865 -1690.7829 -920.1228 -454.6915 -200.9863 99.9283 -44.0300 22.1014 -7.1849 -3.5466 -536.5798 -385.4653 -227.0705 15.7334 47.1222 10.9040 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:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; 0.000000 1.437866 0.000000 1.424460 2.307916 0.000000 1.415182 2.300106 2.313536 0.000000 1.443273 2.387073 2.325235 2.375574 0.000000 2.014474 2.747498 3.167127 2.512237 0.964228 0.000000 5.666577 4.916266 5.909496 6.972726 5.353599 5.696257 0.000000 3.592134 3.834671 3.128067 4.964149 3.233469 4.062784 3.819378 0.000000 2.767532 3.947796 2.734776 3.552598 1.842436 2.472614 6.104217 2.994341 0.000000 3.695661 2.836174 3.522872 4.912144 4.204027 4.852461 3.229506 2.987848 5.079043 0.000000 3.594978 3.110189 3.147126 4.903059 3.965769 4.740540 3.412632 2.161195 4.499954 0.978374 0.000000 3.739089 3.892448 3.958193 5.044686 2.821770 3.288694 3.292200 1.845862 2.993033 3.699711 3.261832 0.000000 3.967915 3.755436 4.287388 5.297070 3.264385 3.653402 2.369050 2.231007 3.822584 3.211418 2.980688 0.978969 0.000000 2.862838 1.878233 2.915676 4.008714 3.526389 4.118298 3.712256 3.141412 4.640119 0.972229 1.527428 3.650832 3.252037 0.000000 2.858596 3.169770 3.269773 4.108328 1.850707 2.334779 3.869688 2.090895 2.347751 3.661534 3.297644 0.978469 1.553370 3.361281 0.000000 3.696735 3.945252 2.882179 5.006912 3.676760 4.589844 4.369963 0.981768 3.369847 2.866493 1.911758 2.811490 3.105060 3.091364 2.920195 0.000000 2.929274 3.382614 1.950488 4.154231 3.108289 4.063890 4.935560 1.530771 2.863409 2.972274 2.140530 3.084782 3.453870 2.910113 2.872654 0.970389 0.000000 4.816167 4.031305 5.200620 6.081965 4.528810 4.825520 0.965091 3.493681 5.469950 2.772061 3.042338 2.824188 1.851848 3.035067 3.202695 4.082030 4.482442 0.000000 4.349796 3.481972 4.576796 5.632716 4.329502 4.763501 1.548086 3.140095 5.286135 1.799714 2.175390 2.980913 2.129979 2.170832 3.221328 3.527680 3.874223 0.983954 0.000000 3.642292 4.823518 3.326605 4.386640 2.815425 3.428270 6.590572 3.197735 0.977751 5.646831 4.945162 3.423908 4.336723 5.324594 3.005304 3.489602 3.093515 6.059972 5.882017 0.000000 3.785219 4.800115 3.219912 4.738994 3.115888 3.880023 6.098101 2.481121 1.526564 5.129818 4.331420 3.111355 3.992116 4.954674 2.896478 2.686881 2.445872 5.662252 5.425393 0.965606 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:1.3932,-.8954,-.1729;.3493,-1.8815,-.245;1.3833,-.3578,1.1462;2.6223,-1.5617,-.3926;1.1785,.1849,-1.1055;1.4149,-.0625,-2.007;-4.165,-.0349,-.8622;-1.0863,1.5255,.7731;1.627,1.8481,-.4518;-2.0158,-1.2817,1.2009;-1.742,-.396,1.5137;-1.2885,1.554,-1.0615;-2.007,.8962,-1.1592;-1.2188,-1.6131,.7534;-.4605,1.0425,-1.1627;-.8993,1.3085,1.7121;-.03,.879,1.6728;-3.31,-.418,-1.0934;-2.9544,-.7814,-.251;1.7631,2.7257,-.0429;1.0377,2.795,.5906; 0.9568394 0.6700508 0.5367939 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.31D-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 -1.21275107e+00 1.62816124e-01 -2.38624787e-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 0.004557350 0.000705843 0.007202950 0.006212455 -0.004110662 -0.006302118 0.000930407 0.009522656 -0.003934717 -0.009983959 -0.004732727 0.000400052 0.001470479 0.002349413 0.003381743 -0.000312571 -0.001552646 -0.000130089 0.003482506 0.000566416 0.000244323 0.000354142 -0.000434009 0.001620440 0.002853696 -0.005149545 -0.003476476 0.002262956 -0.000358976 -0.001876817 0.000054053 0.001922619 0.000449879 0.002293097 0.002003719 0.001898654 0.001301808 -0.001448466 -0.000544114 -0.004566345 -0.002817797 0.001160731 -0.004526519 -0.001519112 -0.000459842 0.002435076 0.001551222 -0.001435696 -0.004818296 0.000008014 -0.000539908 -0.000549509 -0.001720748 0.001997782 -0.001071703 0.000553414 -0.002071482 -0.001351114 0.001594048 0.004981322 -0.001028009 0.003067325 -0.002566616 0.009983959 0.003230289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.145089164950 -783.145089870281 -0.000000705331 -783.145089867588 0.000000002692 -783.145089880155 -0.000000012566 -783.145089880294 -0.000000000139 -783.145089880305 -0.000000000012 -783.145089880 6 7.806383387728e+02 -3.200105606674e+03 9.724372555302e+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) PT60422.900S Wed Jun 28 10:41:32 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 0.969229 -0.473173 -0.482515 -0.457951 -0.830417 0.315231 0.313852 0.391434 0.396180 -0.731841 0.393905 -0.823217 0.413367 0.324377 0.413487 -0.702827 0.306344 -0.744440 0.413370 -0.712170 0.307776 -1.00000 -24.63969 -24.63756 -24.63403 -19.12092 -19.11902 -19.11676 -19.11661 -19.11312 -19.11044 -6.84904 -1.19100 -1.14881 -1.14521 -1.01876 -1.00990 -1.00581 -1.00122 -0.99680 -0.98922 -0.57025 -0.53471 -0.53012 -0.52499 -0.52330 -0.51836 -0.51261 -0.49267 -0.48863 -0.43077 -0.42263 -0.41777 -0.40661 -0.40318 -0.39401 -0.39278 -0.39022 -0.38129 -0.37573 -0.36380 -0.35040 -0.32268 -0.31907 -0.31748 -0.31628 -0.31295 -0.31018 -0.00155 0.02711 0.03157 0.03333 0.06650 0.08519 0.09117 0.09450 0.11205 0.12915 0.13969 0.14552 0.15110 0.15408 0.15533 0.16789 0.17087 0.17904 0.18777 0.19737 0.20283 0.20838 0.21838 0.22415 0.23015 0.23916 0.24252 0.24404 0.24927 0.26040 0.26583 0.27015 0.27162 0.28406 0.28560 0.29593 0.29880 0.30015 0.30815 0.31567 0.32586 0.32899 0.35217 0.35308 0.37321 0.37819 0.39511 0.40819 0.43403 0.46417 0.48271 0.48953 0.50056 0.51250 0.52050 0.53003 0.53525 0.54656 0.55810 0.56518 0.58254 0.58790 0.59059 0.62515 0.63211 0.64489 0.65764 0.66273 0.68256 0.76958 0.92663 0.95941 0.96264 0.97572 0.99551 1.00344 1.01279 1.02111 1.02884 1.03866 1.04588 1.05499 1.06320 1.07638 1.09597 1.09925 1.11740 1.13382 1.15384 1.20560 1.23306 1.24535 1.25354 1.27661 1.28938 1.30390 1.32422 1.34073 1.34530 1.35465 1.36331 1.37860 1.38301 1.39239 1.40286 1.40609 1.41582 1.42734 1.43536 1.45169 1.46097 1.47229 1.48343 1.49279 1.49893 1.54276 1.55226 1.56383 1.58362 1.60220 1.62979 1.63360 1.67677 1.70453 1.72073 1.73737 1.76834 1.77494 1.81005 1.82039 1.98048 2.01145 2.03025 2.04957 2.07581 2.10690 2.17620 2.20533 2.22381 2.26739 2.27892 2.32216 2.34157 2.35452 2.38908 2.44162 2.50281 2.53885 2.57180 2.65926 2.67866 2.69766 2.72248 2.73424 2.74796 2.75706 2.79547 2.81275 3.07117 3.07864 3.10823 3.11166 3.11711 3.13171 3.14129 3.14947 3.15300 3.16027 3.17476 3.21091 3.22983 3.30283 3.32936 3.34616 3.36544 3.40122 3.52797 3.67565 3.70627 3.71762 3.75636 3.78876 3.79845 3.81055 3.81964 3.83543 3.84460 3.86234 3.87841 3.89971 3.91046 3.91672 3.92864 3.94043 3.95650 3.95933 3.98012 4.10057 4.21802 4.24052 4.35650 4.64619 4.66112 4.96351 5.01404 5.02667 5.06059 5.08087 5.08835 5.31763 5.34502 5.37700 5.43214 5.45204 5.48453 5.57942 5.66314 5.67414 5.70061 5.70399 5.78754 6.30505 6.34080 6.34861 6.38461 6.43797 6.44962 6.48047 6.60910 6.63755 14.54830 49.87483 49.89938 49.92042 49.92955 49.95686 49.96614 66.83263 66.84743 66.85372 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 1.028461 -0.479834 -0.521209 -0.437478 -0.874059 0.341489 0.320319 0.353311 0.404544 -0.713614 0.367162 -0.810114 0.422792 0.323894 0.392145 -0.674210 0.302674 -0.749619 0.407920 -0.701312 0.296739 -1.00000 -1.60365691e+00 -1.73462183e-01 -7.63075139e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0761 -0.4409 -1.9395 4.5355 -81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494 0.6398 -11.3000 10.6602 -5.1208 -2.2360 2.7494 -80.3062 -42.6723 -21.5823 -21.1144 9.6215 -4.7068 32.8524 -8.2301 10.0554 0.0338 -1210.1198 -1022.2645 -453.1089 -87.4532 11.4068 -79.0753 39.1979 -15.9215 -2.0485 -504.9588 -341.8563 -252.2461 -7.6135 20.0775 -7.2693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1450899 5.736E-9 1.001E-5 0.853082,2.1169275,-2.9700095,2.3120744,1.0937024,-8.6424086 C01 [X(B1F3H11O6)] 1.6620228 -0.6394017 0.1137274 -0.000004891 0.000011632 -0.000004091 -0.000006688 0.000013758 0.000000233 0.000006342 0.000006072 -0.000002435 -0.000000027 0.000013812 0.000001993 0.000007411 -0.000022745 0.000011984 -0.000003667 0.000004888 -0.000008566 -0.000012110 0.000000679 0.000009771 0.000014845 -0.000024203 -0.000000923 -0.000006297 0.000010129 -0.000012740 -0.000004627 -0.000000740 0.000002707 -0.000004300 0.000001722 0.000002401 -0.000011773 -0.000008989 0.000007524 -0.000003893 -0.000001533 -0.000004781 -0.000010883 -0.000004743 -0.000007248 0.000017616 0.000005959 -0.000000996 -0.000014821 0.000014128 0.000006064 0.000017362 0.000003787 -0.000006023 -0.000003961 -0.000018769 -0.000018297 0.000015469 -0.000011587 0.000013660 0.000013792 0.000010512 -0.000001264 -0.000004898 -0.000003768 0.000011026 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:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; Gaussian 16 GINC-BELVIS5 LAMSABHI Optimization acidity/ CONF59 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:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; Optimization acidity/ CONF59 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/CONF59/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 1 1 1 1 5 5 5 7 8 8 9 10 10 10 11 12 12 13 16 18 20 2 3 4 5 6 9 15 18 12 16 20 11 14 19 16 13 15 18 17 19 21 1.4379 1.4245 1.4152 1.4433 0.9642 1.8424 1.8507 0.9651 1.8459 0.9818 0.9778 0.9784 0.9722 1.7997 1.9118 0.979 0.9785 1.8518 0.9704 0.984 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 9 11 11 14 8 8 13 8 8 11 7 7 13 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 3 4 5 4 5 5 6 9 15 9 15 15 14 19 19 13 15 15 11 17 17 13 19 19 21 107.4726 107.4485 111.8932 109.1206 108.3518 112.4137 112.0598 114.2182 119.9052 120.242 107.8896 78.9443 103.0817 98.757 98.6831 99.7461 90.1147 105.0413 90.7949 103.2815 89.7744 110.4978 105.1703 92.1907 103.5376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 12 5 10 12 5 10 12 5 10 12 5 10 8 9 11 13 15 19 8 9 11 13 15 19 16 20 16 18 12 18 16 20 16 18 12 18 1 17 1 1 10 5 1 17 1 1 10 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.2447 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6957 165.9475 175.3729 178.145 169.3155 185.2563 183.0625 173.4116 172.8121 171.4542 182.4445 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 2 2 2 3 3 3 4 4 4 1 1 6 6 9 9 1 6 15 14 14 19 19 11 11 14 14 13 13 15 15 8 8 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 6 9 15 6 9 15 6 9 15 8 13 8 13 8 13 21 21 21 8 17 8 17 7 13 7 13 11 17 11 17 7 19 7 19 -77.5823 141.3254 50.4009 164.1084 23.0161 -67.9084 43.4359 -97.6564 171.4191 43.9718 -54.6463 175.8134 77.1953 -66.5572 -165.1754 -69.2143 151.2722 48.0633 78.0946 -25.3785 -21.0473 -124.5205 -75.9791 34.213 -179.9558 -69.7637 21.0003 110.1636 -83.7104 5.4529 79.9383 -26.0759 171.1755 65.1614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00093 0.00152 0.00165 0.00274 0.00347 0.00417 0.00493 0.00622 0.00774 0.00787 0.00896 0.00932 0.01048 0.01152 0.01253 0.01319 0.01329 0.01463 0.01561 0.01636 0.01711 0.01999 0.02028 0.02157 0.02261 0.02539 0.04233 0.04449 0.04911 0.06222 0.06562 0.07089 0.07404 0.08188 0.08523 0.14412 0.16141 0.16503 0.18305 0.20433 0.24736 0.26780 0.35330 0.38631 0.43699 0.45298 0.46221 0.46804 0.47289 0.48395 0.48986 0.49969 0.52621 0.52732 0.52860 1.05205 Angle between quadratic step and forces= 75.33 degrees. 1 2 3 0.00250048 0.00000900 0.00000000 0.00000951 0.00000152 0.00000152 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.71717 2.69184 2.67431 2.72739 1.82213 3.48170 3.49733 1.82376 3.48817 1.85527 1.84768 1.84886 1.83725 3.40097 3.61270 1.84998 1.84904 3.49949 1.83377 1.85940 1.82473 1.87575 1.87533 1.95291 1.90451 1.89110 1.96199 1.95581 1.99348 2.09274 2.09862 1.88303 1.37784 1.79912 1.72363 1.72235 1.74090 1.57280 1.83332 1.58467 1.80260 1.56686 1.92855 1.83557 1.60903 1.80707 2.93642 3.03156 2.89633 3.06084 3.10922 2.95511 3.23333 3.19504 3.02660 3.01614 2.99244 3.18426 -1.35407 2.46659 0.87966 2.86423 0.40171 -1.18522 0.75810 -1.70443 2.99183 0.76745 -0.95376 3.06852 1.34731 -1.16164 -2.88285 -1.20802 2.64020 0.83886 1.36301 -0.44294 -0.36735 -2.17329 -1.32609 0.59713 -3.14082 -1.21761 0.36652 1.92272 -1.46102 0.09517 1.39519 -0.45511 2.98758 1.13728 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00087 -0.00048 0.00002 -0.00030 0.00003 -0.00003 -0.00004 0.00002 0.00061 0.00089 -0.00000 -0.00002 0.00088 -0.00001 -0.00005 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00003 -0.00005 -0.00154 0.00067 0.00051 0.00040 0.00039 0.00007 -0.00047 0.00179 -0.00064 -0.00011 0.00001 -0.00066 -0.00000 -0.00093 -0.00689 -0.00033 -0.00093 0.00002 0.00041 0.00040 0.00031 0.00173 0.00017 0.00110 -0.00081 0.00042 -0.00071 -0.00110 0.00006 0.00073 0.00012 0.00121 0.00131 0.00013 0.00122 0.00133 0.00014 0.00122 0.00133 -0.00154 -0.00086 -0.00057 0.00012 0.00006 0.00075 -0.00050 0.00101 0.00039 0.00012 0.00002 -0.00165 -0.00175 0.01037 0.00270 0.01004 0.00237 0.00085 -0.00010 0.00084 -0.00011 -0.00432 -0.00292 -0.00455 -0.00315 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00087 -0.00048 0.00002 -0.00030 0.00003 -0.00003 -0.00004 0.00002 0.00061 0.00089 -0.00000 -0.00002 0.00088 -0.00001 -0.00005 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00006 -0.00003 -0.00005 -0.00154 0.00067 0.00051 0.00040 0.00039 0.00007 -0.00047 0.00179 -0.00064 -0.00011 0.00001 -0.00066 -0.00000 -0.00093 -0.00690 -0.00034 -0.00093 0.00002 0.00041 0.00040 0.00031 0.00173 0.00017 0.00110 -0.00081 0.00042 -0.00071 -0.00110 0.00006 0.00074 0.00012 0.00121 0.00131 0.00014 0.00122 0.00133 0.00014 0.00122 0.00133 -0.00154 -0.00086 -0.00057 0.00012 0.00006 0.00075 -0.00050 0.00101 0.00039 0.00012 0.00002 -0.00165 -0.00175 0.01037 0.00270 0.01004 0.00237 0.00085 -0.00010 0.00084 -0.00011 -0.00431 -0.00292 -0.00454 -0.00315 2.71716 2.69187 2.67427 2.72739 1.82212 3.48257 3.49685 1.82377 3.48787 1.85530 1.84765 1.84882 1.83727 3.40158 3.61359 1.84998 1.84901 3.50037 1.83375 1.85935 1.82471 1.87571 1.87536 1.95289 1.90449 1.89116 1.96196 1.95576 1.99194 2.09341 2.09913 1.88343 1.37822 1.79919 1.72316 1.72413 1.74025 1.57268 1.83333 1.58401 1.80260 1.56593 1.92165 1.83522 1.60810 1.80710 2.93683 3.03196 2.89664 3.06257 3.10939 2.95622 3.23252 3.19547 3.02589 3.01504 2.99250 3.18499 -1.35395 2.46780 0.88098 2.86437 0.40293 -1.18390 0.75823 -1.70321 2.99316 0.76591 -0.95462 3.06796 1.34743 -1.16158 -2.88211 -1.20852 2.64121 0.83925 1.36313 -0.44292 -0.36900 -2.17505 -1.31572 0.59983 -3.13078 -1.21523 0.36738 1.92262 -1.46018 0.09506 1.39088 -0.45803 2.98304 1.13413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.017392 0.002500 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.140430e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.8984050443 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) -0.0220338715 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.437866 0.000000 1.424460 2.307916 0.000000 1.415182 2.300106 2.313536 0.000000 1.443273 2.387073 2.325235 2.375574 0.000000 2.014474 2.747498 3.167127 2.512237 0.964228 0.000000 5.666577 4.916266 5.909496 6.972726 5.353599 5.696257 0.000000 3.592134 3.834671 3.128067 4.964149 3.233469 4.062784 3.819378 0.000000 2.767532 3.947796 2.734776 3.552598 1.842436 2.472614 6.104217 2.994341 0.000000 3.695661 2.836174 3.522872 4.912144 4.204027 4.852461 3.229506 2.987848 5.079043 0.000000 3.594978 3.110189 3.147126 4.903059 3.965769 4.740540 3.412632 2.161195 4.499954 0.978374 0.000000 3.739089 3.892448 3.958193 5.044686 2.821770 3.288694 3.292200 1.845862 2.993033 3.699711 3.261832 0.000000 3.967915 3.755436 4.287388 5.297070 3.264385 3.653402 2.369050 2.231007 3.822584 3.211418 2.980688 0.978969 0.000000 2.862838 1.878233 2.915676 4.008714 3.526389 4.118298 3.712256 3.141412 4.640119 0.972229 1.527428 3.650832 3.252037 0.000000 2.858596 3.169770 3.269773 4.108328 1.850707 2.334779 3.869688 2.090895 2.347751 3.661534 3.297644 0.978469 1.553370 3.361281 0.000000 3.696735 3.945252 2.882179 5.006912 3.676760 4.589844 4.369963 0.981768 3.369847 2.866493 1.911758 2.811490 3.105060 3.091364 2.920195 0.000000 2.929274 3.382614 1.950488 4.154231 3.108289 4.063890 4.935560 1.530771 2.863409 2.972274 2.140530 3.084782 3.453870 2.910113 2.872654 0.970389 0.000000 4.816167 4.031305 5.200620 6.081965 4.528810 4.825520 0.965091 3.493681 5.469950 2.772061 3.042338 2.824188 1.851848 3.035067 3.202695 4.082030 4.482442 0.000000 4.349796 3.481972 4.576796 5.632716 4.329502 4.763501 1.548086 3.140095 5.286135 1.799714 2.175390 2.980913 2.129979 2.170832 3.221328 3.527680 3.874223 0.983954 0.000000 3.642292 4.823518 3.326605 4.386640 2.815425 3.428270 6.590572 3.197735 0.977751 5.646831 4.945162 3.423908 4.336723 5.324594 3.005304 3.489602 3.093515 6.059972 5.882017 0.000000 3.785219 4.800115 3.219912 4.738994 3.115888 3.880023 6.098101 2.481121 1.526564 5.129818 4.331420 3.111355 3.992116 4.954674 2.896478 2.686881 2.445872 5.662252 5.425393 0.965606 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:1.3932,-.8954,-.1729;.3493,-1.8815,-.245;1.3833,-.3578,1.1462;2.6223,-1.5617,-.3926;1.1785,.1849,-1.1055;1.4149,-.0625,-2.007;-4.165,-.0349,-.8622;-1.0863,1.5255,.7731;1.627,1.8481,-.4518;-2.0158,-1.2817,1.2009;-1.742,-.396,1.5137;-1.2885,1.554,-1.0615;-2.007,.8962,-1.1592;-1.2188,-1.6131,.7534;-.4605,1.0425,-1.1627;-.8993,1.3085,1.7121;-.03,.879,1.6728;-3.31,-.418,-1.0934;-2.9544,-.7814,-.251;1.7631,2.7257,-.0429;1.0377,2.795,.5906; 0.9568394 0.6700508 0.5367939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.31D-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 -783.145089880305 -783.145089880 1 7.806383384663e+02 -3.200105601752e+03 9.724372509147e+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= 3.23D+01 1.15D+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= 1.78D+00 1.51D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.97D-02 2.79D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.13D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.52D-07 5.29D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.80D-10 1.65D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.96D-13 6.44D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 5.13D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 370 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.173 0.372 84.335 0.847 0.606 83.621 81.427 -0.638 78.690 -0.074 1.517 78.664 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6299.700S Wed Jun 28 10:54:43 2023 -24.63969 -24.63756 -24.63403 -19.12092 -19.11902 -19.11676 -19.11661 -19.11312 -19.11044 -6.84904 -1.19100 -1.14881 -1.14521 -1.01876 -1.00990 -1.00581 -1.00122 -0.99680 -0.98922 -0.57025 -0.53471 -0.53012 -0.52499 -0.52330 -0.51836 -0.51261 -0.49267 -0.48863 -0.43077 -0.42263 -0.41777 -0.40661 -0.40318 -0.39401 -0.39278 -0.39022 -0.38129 -0.37573 -0.36380 -0.35040 -0.32268 -0.31907 -0.31748 -0.31628 -0.31295 -0.31018 -0.00155 0.02711 0.03157 0.03333 0.06650 0.08519 0.09117 0.09450 0.11205 0.12915 0.13969 0.14552 0.15110 0.15408 0.15533 0.16789 0.17087 0.17904 0.18777 0.19737 0.20283 0.20838 0.21838 0.22415 0.23015 0.23916 0.24252 0.24404 0.24927 0.26040 0.26583 0.27015 0.27162 0.28406 0.28560 0.29593 0.29880 0.30015 0.30815 0.31567 0.32586 0.32899 0.35217 0.35308 0.37321 0.37819 0.39511 0.40819 0.43403 0.46417 0.48271 0.48953 0.50056 0.51250 0.52050 0.53003 0.53525 0.54656 0.55810 0.56518 0.58254 0.58790 0.59059 0.62515 0.63211 0.64489 0.65764 0.66273 0.68256 0.76958 0.92663 0.95941 0.96264 0.97572 0.99551 1.00344 1.01279 1.02111 1.02884 1.03866 1.04588 1.05499 1.06320 1.07638 1.09597 1.09925 1.11740 1.13382 1.15384 1.20560 1.23306 1.24535 1.25354 1.27661 1.28938 1.30390 1.32422 1.34073 1.34530 1.35465 1.36331 1.37860 1.38301 1.39239 1.40286 1.40609 1.41582 1.42734 1.43536 1.45169 1.46097 1.47229 1.48343 1.49279 1.49893 1.54276 1.55226 1.56383 1.58362 1.60220 1.62979 1.63360 1.67677 1.70453 1.72073 1.73737 1.76834 1.77494 1.81005 1.82039 1.98048 2.01145 2.03025 2.04957 2.07581 2.10690 2.17620 2.20533 2.22381 2.26739 2.27892 2.32216 2.34157 2.35452 2.38908 2.44162 2.50281 2.53885 2.57180 2.65926 2.67866 2.69766 2.72248 2.73424 2.74796 2.75706 2.79547 2.81275 3.07117 3.07864 3.10823 3.11166 3.11711 3.13171 3.14129 3.14947 3.15300 3.16027 3.17476 3.21091 3.22983 3.30283 3.32936 3.34616 3.36544 3.40122 3.52797 3.67565 3.70627 3.71762 3.75636 3.78876 3.79845 3.81055 3.81964 3.83543 3.84460 3.86234 3.87841 3.89971 3.91046 3.91672 3.92864 3.94043 3.95650 3.95933 3.98012 4.10057 4.21802 4.24052 4.35650 4.64619 4.66112 4.96351 5.01404 5.02667 5.06059 5.08087 5.08835 5.31763 5.34502 5.37700 5.43214 5.45204 5.48453 5.57942 5.66314 5.67414 5.70061 5.70399 5.78754 6.30505 6.34080 6.34861 6.38461 6.43797 6.44962 6.48047 6.60910 6.63755 14.54830 49.87483 49.89938 49.92042 49.92955 49.95686 49.96614 66.83263 66.84743 66.85372 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 1.028461 -0.479834 -0.521209 -0.437478 -0.874059 0.341489 0.320319 0.353311 0.404544 -0.713614 0.367162 -0.810114 0.422792 0.323894 0.392145 -0.674210 0.302674 -0.749619 0.407920 -0.701312 0.296739 -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 1.028461 -0.479834 -0.521209 -0.437478 -0.532570 -0.022558 0.004823 -0.018226 -0.021379 -0.000030 -1.00000 -1.60365708e+00 -1.73462086e-01 -7.63075341e-01 8.61732540e+01 3.71632941e-01 8.43354429e+01 8.47446311e-01 6.06264556e-01 8.36211347e+01 -11.2351 0.0002 0.0006 0.0009 4.9184 9.4520 34.3145 42.9528 55.3030 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1450899 1.12E-9 1.001E-5 0.1482115 0.1672509 -782.977839 -782.9768948 -783.0440596 0.8530816,2.1169278,-2.9700094,2.3120736,1.093703,-8.642409 C01 [X(B1F3H11O6)] 1.662023 -0.6394017 0.1137276 2.3041615 0.0481043 0.0276223 0.0350005 2.2152239 0.0636223 0.0175258 0.0383191 2.483453 -1.0108053 0.1569977 0.3410151 0.147009 -0.8071769 -0.202485 0.3559312 -0.1964407 -0.9655821 -0.6748692 -0.0248263 -0.0295078 -0.0420373 -1.2561006 0.2288984 -0.0393088 0.2363841 -0.7238234 -1.2238579 -0.3197226 -0.0890324 -0.3218579 -0.7467595 -0.0515874 -0.0956217 -0.0365339 -0.658161 -1.1385961 -0.0140689 -0.2159597 -0.0008149 -0.9301918 -0.1547024 -0.1970317 -0.1320506 -1.485213 0.4256579 -0.0407652 -0.0028808 -0.0336387 0.3004011 0.0220771 -0.022348 -0.0228036 0.3972324 0.344747 -0.0474137 -0.0005507 -0.0759129 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-0.0704466 0.2445612 -0.8537833 -0.0807805 -0.1093636 -0.09914 -1.0200783 0.6664942 -0.1858471 0.3107867 -0.1678827 0.4638255 -0.0916736 0.294112 -0.101728 0.6591091 -0.7863471 0.024722 -0.1232492 0.0228143 -1.0253953 -0.066487 -0.1249347 -0.0623914 -0.8031603 0.368954 -0.0390072 0.0614948 0.0077064 0.3821864 -0.027104 0.0729345 0.0187279 0.3739487 86.2246955|-0.7571103|84.5475|-0.1973291|0.5199966|83.3576361 -0.000004869 0.000011627 -0.000004077 -0.000006672 0.000013743 0.000000218 0.000006338 0.000006104 -0.000002449 -0.000000069 0.000013792 0.000001988 0.000007414 -0.000022744 0.000012010 -0.000003665 0.000004893 -0.000008570 -0.000012128 0.000000667 0.000009769 0.000014844 -0.000024201 -0.000000921 -0.000006298 0.000010119 -0.000012746 -0.000004626 -0.000000738 0.000002705 -0.000004300 0.000001722 0.000002402 -0.000011778 -0.000008992 0.000007521 -0.000003895 -0.000001533 -0.000004779 -0.000010887 -0.000004743 -0.000007249 0.000017624 0.000005963 -0.000000994 -0.000014821 0.000014128 0.000006065 0.000017363 0.000003785 -0.000006024 -0.000003955 -0.000018751 -0.000018308 0.000015485 -0.000011596 0.000013673 0.000013789 0.000010516 -0.000001255 -0.000004894 -0.000003763 0.000011022 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:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; 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/ CONF59 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 46 663.8984050443 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) -0.0220338715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437866 0.000000 1.424460 2.307916 0.000000 1.415182 2.300106 2.313536 0.000000 1.443273 2.387073 2.325235 2.375574 0.000000 2.014474 2.747498 3.167127 2.512237 0.964228 0.000000 5.666577 4.916266 5.909496 6.972726 5.353599 5.696257 0.000000 3.592134 3.834671 3.128067 4.964149 3.233469 4.062784 3.819378 0.000000 2.767532 3.947796 2.734776 3.552598 1.842436 2.472614 6.104217 2.994341 0.000000 3.695661 2.836174 3.522872 4.912144 4.204027 4.852461 3.229506 2.987848 5.079043 0.000000 3.594978 3.110189 3.147126 4.903059 3.965769 4.740540 3.412632 2.161195 4.499954 0.978374 0.000000 3.739089 3.892448 3.958193 5.044686 2.821770 3.288694 3.292200 1.845862 2.993033 3.699711 3.261832 0.000000 3.967915 3.755436 4.287388 5.297070 3.264385 3.653402 2.369050 2.231007 3.822584 3.211418 2.980688 0.978969 0.000000 2.862838 1.878233 2.915676 4.008714 3.526389 4.118298 3.712256 3.141412 4.640119 0.972229 1.527428 3.650832 3.252037 0.000000 2.858596 3.169770 3.269773 4.108328 1.850707 2.334779 3.869688 2.090895 2.347751 3.661534 3.297644 0.978469 1.553370 3.361281 0.000000 3.696735 3.945252 2.882179 5.006912 3.676760 4.589844 4.369963 0.981768 3.369847 2.866493 1.911758 2.811490 3.105060 3.091364 2.920195 0.000000 2.929274 3.382614 1.950488 4.154231 3.108289 4.063890 4.935560 1.530771 2.863409 2.972274 2.140530 3.084782 3.453870 2.910113 2.872654 0.970389 0.000000 4.816167 4.031305 5.200620 6.081965 4.528810 4.825520 0.965091 3.493681 5.469950 2.772061 3.042338 2.824188 1.851848 3.035067 3.202695 4.082030 4.482442 0.000000 4.349796 3.481972 4.576796 5.632716 4.329502 4.763501 1.548086 3.140095 5.286135 1.799714 2.175390 2.980913 2.129979 2.170832 3.221328 3.527680 3.874223 0.983954 0.000000 3.642292 4.823518 3.326605 4.386640 2.815425 3.428270 6.590572 3.197735 0.977751 5.646831 4.945162 3.423908 4.336723 5.324594 3.005304 3.489602 3.093515 6.059972 5.882017 0.000000 3.785219 4.800115 3.219912 4.738994 3.115888 3.880023 6.098101 2.481121 1.526564 5.129818 4.331420 3.111355 3.992116 4.954674 2.896478 2.686881 2.445872 5.662252 5.425393 0.965606 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:1.3932,-.8954,-.1729;.3493,-1.8815,-.245;1.3833,-.3578,1.1462;2.6223,-1.5617,-.3926;1.1785,.1849,-1.1055;1.4149,-.0625,-2.007;-4.165,-.0349,-.8622;-1.0863,1.5255,.7731;1.627,1.8481,-.4518;-2.0158,-1.2817,1.2009;-1.742,-.396,1.5137;-1.2885,1.554,-1.0615;-2.007,.8962,-1.1592;-1.2188,-1.6131,.7534;-.4605,1.0425,-1.1627;-.8993,1.3085,1.7121;-.03,.879,1.6728;-3.31,-.418,-1.0934;-2.9544,-.7814,-.251;1.7631,2.7257,-.0429;1.0377,2.795,.5906; 0.9568394 0.6700508 0.5367939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.31D-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 -783.145089880311 -783.145089880 1 7.806383394346e+02 -3.200105603166e+03 9.724372513608e+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. PT113S Wed Jun 28 10:54:58 2023 -24.63969 -24.63756 -24.63403 -19.12092 -19.11902 -19.11676 -19.11661 -19.11312 -19.11044 -6.84904 -1.19100 -1.14881 -1.14521 -1.01876 -1.00990 -1.00581 -1.00122 -0.99680 -0.98922 -0.57025 -0.53471 -0.53012 -0.52499 -0.52330 -0.51836 -0.51261 -0.49267 -0.48863 -0.43077 -0.42263 -0.41777 -0.40661 -0.40318 -0.39401 -0.39278 -0.39022 -0.38129 -0.37573 -0.36380 -0.35040 -0.32268 -0.31907 -0.31748 -0.31628 -0.31295 -0.31018 -0.00155 0.02711 0.03157 0.03333 0.06650 0.08519 0.09117 0.09450 0.11205 0.12915 0.13969 0.14552 0.15110 0.15408 0.15533 0.16789 0.17087 0.17904 0.18777 0.19737 0.20283 0.20838 0.21838 0.22415 0.23015 0.23916 0.24252 0.24404 0.24927 0.26040 0.26583 0.27015 0.27162 0.28406 0.28560 0.29593 0.29880 0.30015 0.30815 0.31567 0.32586 0.32899 0.35217 0.35308 0.37321 0.37819 0.39511 0.40819 0.43403 0.46417 0.48271 0.48953 0.50056 0.51250 0.52050 0.53003 0.53525 0.54656 0.55810 0.56518 0.58254 0.58790 0.59059 0.62515 0.63211 0.64489 0.65764 0.66273 0.68256 0.76958 0.92663 0.95941 0.96264 0.97572 0.99551 1.00344 1.01279 1.02111 1.02884 1.03866 1.04588 1.05499 1.06320 1.07638 1.09597 1.09925 1.11740 1.13382 1.15384 1.20560 1.23306 1.24535 1.25354 1.27661 1.28938 1.30390 1.32422 1.34073 1.34530 1.35465 1.36331 1.37860 1.38301 1.39239 1.40286 1.40609 1.41582 1.42734 1.43536 1.45169 1.46097 1.47229 1.48343 1.49279 1.49893 1.54276 1.55226 1.56383 1.58362 1.60220 1.62979 1.63360 1.67677 1.70453 1.72073 1.73737 1.76834 1.77494 1.81005 1.82039 1.98048 2.01145 2.03025 2.04957 2.07581 2.10690 2.17620 2.20533 2.22381 2.26739 2.27892 2.32216 2.34157 2.35452 2.38908 2.44162 2.50281 2.53885 2.57180 2.65926 2.67866 2.69766 2.72248 2.73424 2.74796 2.75706 2.79547 2.81275 3.07117 3.07864 3.10823 3.11166 3.11711 3.13171 3.14129 3.14947 3.15300 3.16027 3.17476 3.21091 3.22983 3.30283 3.32936 3.34616 3.36544 3.40122 3.52797 3.67565 3.70627 3.71762 3.75636 3.78876 3.79845 3.81055 3.81964 3.83543 3.84460 3.86234 3.87841 3.89971 3.91046 3.91672 3.92864 3.94043 3.95650 3.95933 3.98012 4.10057 4.21802 4.24052 4.35650 4.64619 4.66112 4.96351 5.01404 5.02667 5.06059 5.08087 5.08835 5.31763 5.34502 5.37700 5.43214 5.45204 5.48453 5.57942 5.66314 5.67414 5.70061 5.70399 5.78754 6.30505 6.34080 6.34861 6.38461 6.43797 6.44962 6.48047 6.60910 6.63755 14.54830 49.87483 49.89938 49.92042 49.92955 49.95686 49.96614 66.83263 66.84743 66.85372 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 1.028461 -0.479834 -0.521209 -0.437478 -0.874059 0.341489 0.320319 0.353311 0.404544 -0.713614 0.367162 -0.810114 0.422792 0.323894 0.392145 -0.674210 0.302674 -0.749619 0.407920 -0.701312 0.296739 -1.00000 -4.0761 -0.4409 -1.9395 4.5355 -81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494 0.6398 -11.3000 10.6602 -5.1208 -2.2360 2.7494 -80.3062 -42.6723 -21.5823 -21.1144 9.6215 -4.7068 32.8524 -8.2301 10.0554 0.0338 -1210.1198 -1022.2645 -453.1089 -87.4532 11.4068 -79.0753 39.1979 -15.9215 -2.0485 -504.9588 -341.8563 -252.2461 -7.6135 20.0775 -7.2693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF59 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1450899 RMSD=9.479e-10 Dipole=1.6620228,-0.6394017,0.1137274 Quadrupole=0.8530827,2.1169269,-2.9700097,2.3120746,1.093702,-8.6424085 PG=C01 [X(B1F3H11O6)] 0 -1.3941758479 -0.8150478226 -0.3041583168 0 -0.4720420694 -1.538264435 -1.1372768156 0 -1.5028733626 0.5038411579 -0.8312274798 0 -2.6504904959 -1.4589122582 -0.403413517 0 -0.9292909478 -0.7227339798 1.0590722903 0 -1.0669431966 -1.5440909145 1.5450363418 0 4.2681168615 -0.6115133626 -0.2198356643 0 1.1967130202 1.5958336271 0.3109591857 0 -1.2666538566 0.8996618199 1.8644222777 0 1.7258223234 -0.0451634902 -2.1292059511 0 1.5166287609 0.7929924056 -1.6699157711 0 1.6507043302 0.3078913324 1.5528545183 0 2.2943532248 -0.2095936919 1.0272063469 0 0.9646848904 -0.6102560004 -1.9134054872 0 0.7906081071 -0.1361200467 1.4097109564 0 0.8586963276 2.1121317473 -0.4526172263 0 -0.0409735651 1.7689805755 -0.5730158937 0 3.4141542788 -1.0592116618 -0.1784207369 0 2.9064779089 -0.7171699903 -0.948769865 0 -1.3546183463 1.8032207544 2.2275199605 0 -0.7198683927 2.3167687741 1.7120048968 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:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; 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/ CONF59 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 46 663.8984050443 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) -0.0220338715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437866 0.000000 1.424460 2.307916 0.000000 1.415182 2.300106 2.313536 0.000000 1.443273 2.387073 2.325235 2.375574 0.000000 2.014474 2.747498 3.167127 2.512237 0.964228 0.000000 5.666577 4.916266 5.909496 6.972726 5.353599 5.696257 0.000000 3.592134 3.834671 3.128067 4.964149 3.233469 4.062784 3.819378 0.000000 2.767532 3.947796 2.734776 3.552598 1.842436 2.472614 6.104217 2.994341 0.000000 3.695661 2.836174 3.522872 4.912144 4.204027 4.852461 3.229506 2.987848 5.079043 0.000000 3.594978 3.110189 3.147126 4.903059 3.965769 4.740540 3.412632 2.161195 4.499954 0.978374 0.000000 3.739089 3.892448 3.958193 5.044686 2.821770 3.288694 3.292200 1.845862 2.993033 3.699711 3.261832 0.000000 3.967915 3.755436 4.287388 5.297070 3.264385 3.653402 2.369050 2.231007 3.822584 3.211418 2.980688 0.978969 0.000000 2.862838 1.878233 2.915676 4.008714 3.526389 4.118298 3.712256 3.141412 4.640119 0.972229 1.527428 3.650832 3.252037 0.000000 2.858596 3.169770 3.269773 4.108328 1.850707 2.334779 3.869688 2.090895 2.347751 3.661534 3.297644 0.978469 1.553370 3.361281 0.000000 3.696735 3.945252 2.882179 5.006912 3.676760 4.589844 4.369963 0.981768 3.369847 2.866493 1.911758 2.811490 3.105060 3.091364 2.920195 0.000000 2.929274 3.382614 1.950488 4.154231 3.108289 4.063890 4.935560 1.530771 2.863409 2.972274 2.140530 3.084782 3.453870 2.910113 2.872654 0.970389 0.000000 4.816167 4.031305 5.200620 6.081965 4.528810 4.825520 0.965091 3.493681 5.469950 2.772061 3.042338 2.824188 1.851848 3.035067 3.202695 4.082030 4.482442 0.000000 4.349796 3.481972 4.576796 5.632716 4.329502 4.763501 1.548086 3.140095 5.286135 1.799714 2.175390 2.980913 2.129979 2.170832 3.221328 3.527680 3.874223 0.983954 0.000000 3.642292 4.823518 3.326605 4.386640 2.815425 3.428270 6.590572 3.197735 0.977751 5.646831 4.945162 3.423908 4.336723 5.324594 3.005304 3.489602 3.093515 6.059972 5.882017 0.000000 3.785219 4.800115 3.219912 4.738994 3.115888 3.880023 6.098101 2.481121 1.526564 5.129818 4.331420 3.111355 3.992116 4.954674 2.896478 2.686881 2.445872 5.662252 5.425393 0.965606 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:1.3932,-.8954,-.1729;.3493,-1.8815,-.245;1.3833,-.3578,1.1462;2.6223,-1.5617,-.3926;1.1785,.1849,-1.1055;1.4149,-.0625,-2.007;-4.165,-.0349,-.8622;-1.0863,1.5255,.7731;1.627,1.8481,-.4518;-2.0158,-1.2817,1.2009;-1.742,-.396,1.5137;-1.2885,1.554,-1.0615;-2.007,.8962,-1.1592;-1.2188,-1.6131,.7534;-.4605,1.0425,-1.1627;-.8993,1.3085,1.7121;-.03,.879,1.6728;-3.31,-.418,-1.0934;-2.9544,-.7814,-.251;1.7631,2.7257,-.0429;1.0377,2.795,.5906; 0.9568394 0.6700508 0.5367939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.31D-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 -783.145089880311 -783.145089880 1 7.806383394346e+02 -3.200105603166e+03 9.724372513608e+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. PT1615.700S Wed Jun 28 10:58:48 2023 -24.63969 -24.63756 -24.63403 -19.12092 -19.11902 -19.11676 -19.11661 -19.11312 -19.11044 -6.84904 -1.19100 -1.14881 -1.14521 -1.01876 -1.00990 -1.00581 -1.00122 -0.99680 -0.98922 -0.57025 -0.53471 -0.53012 -0.52499 -0.52330 -0.51836 -0.51261 -0.49267 -0.48863 -0.43077 -0.42263 -0.41777 -0.40661 -0.40318 -0.39401 -0.39278 -0.39022 -0.38129 -0.37573 -0.36380 -0.35040 -0.32268 -0.31907 -0.31748 -0.31628 -0.31295 -0.31018 -0.00155 0.02711 0.03157 0.03333 0.06650 0.08519 0.09117 0.09450 0.11205 0.12915 0.13969 0.14552 0.15110 0.15408 0.15533 0.16789 0.17087 0.17904 0.18777 0.19737 0.20283 0.20838 0.21838 0.22415 0.23015 0.23916 0.24252 0.24404 0.24927 0.26040 0.26583 0.27015 0.27162 0.28406 0.28560 0.29593 0.29880 0.30015 0.30815 0.31567 0.32586 0.32899 0.35217 0.35308 0.37321 0.37819 0.39511 0.40819 0.43403 0.46417 0.48271 0.48953 0.50056 0.51250 0.52050 0.53003 0.53525 0.54656 0.55810 0.56518 0.58254 0.58790 0.59059 0.62515 0.63211 0.64489 0.65764 0.66273 0.68256 0.76958 0.92663 0.95941 0.96264 0.97572 0.99551 1.00344 1.01279 1.02111 1.02884 1.03866 1.04588 1.05499 1.06320 1.07638 1.09597 1.09925 1.11740 1.13382 1.15384 1.20560 1.23306 1.24535 1.25354 1.27661 1.28938 1.30390 1.32422 1.34073 1.34530 1.35465 1.36331 1.37860 1.38301 1.39239 1.40286 1.40609 1.41582 1.42734 1.43536 1.45169 1.46097 1.47229 1.48343 1.49279 1.49893 1.54276 1.55226 1.56383 1.58362 1.60220 1.62979 1.63360 1.67677 1.70453 1.72073 1.73737 1.76834 1.77494 1.81005 1.82039 1.98048 2.01145 2.03025 2.04957 2.07581 2.10690 2.17620 2.20533 2.22381 2.26739 2.27892 2.32216 2.34157 2.35452 2.38908 2.44162 2.50281 2.53885 2.57180 2.65926 2.67866 2.69766 2.72248 2.73424 2.74796 2.75706 2.79547 2.81275 3.07117 3.07864 3.10823 3.11166 3.11711 3.13171 3.14129 3.14947 3.15300 3.16027 3.17476 3.21091 3.22983 3.30283 3.32936 3.34616 3.36544 3.40122 3.52797 3.67565 3.70627 3.71762 3.75636 3.78876 3.79845 3.81055 3.81964 3.83543 3.84460 3.86234 3.87841 3.89971 3.91046 3.91672 3.92864 3.94043 3.95650 3.95933 3.98012 4.10057 4.21802 4.24052 4.35650 4.64619 4.66112 4.96351 5.01404 5.02667 5.06059 5.08087 5.08835 5.31763 5.34502 5.37700 5.43214 5.45204 5.48453 5.57942 5.66314 5.67414 5.70061 5.70399 5.78754 6.30505 6.34080 6.34861 6.38461 6.43797 6.44962 6.48047 6.60910 6.63755 14.54830 49.87483 49.89938 49.92042 49.92955 49.95686 49.96614 66.83263 66.84743 66.85372 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 1.028461 -0.479834 -0.521209 -0.437478 -0.874059 0.341489 0.320319 0.353311 0.404544 -0.713614 0.367162 -0.810114 0.422792 0.323894 0.392145 -0.674210 0.302674 -0.749619 0.407920 -0.701312 0.296739 -1.00000 -4.0761 -0.4409 -1.9395 4.5355 -81.8002 -93.7400 -71.7797 -5.1208 -2.2360 2.7494 0.6398 -11.3000 10.6602 -5.1208 -2.2360 2.7494 -80.3062 -42.6723 -21.5823 -21.1144 9.6215 -4.7068 32.8524 -8.2301 10.0554 0.0338 -1210.1198 -1022.2645 -453.1089 -87.4532 11.4068 -79.0753 39.1979 -15.9215 -2.0485 -504.9588 -341.8563 -252.2461 -7.6135 20.0775 -7.2693 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF59 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1450899 RMSD=9.479e-10 Dipole=1.6620228,-0.6394017,0.1137274 Quadrupole=0.8530827,2.1169269,-2.9700097,2.3120746,1.093702,-8.6424085 PG=C01 [X(B1F3H11O6)] 0 -1.3941758479 -0.8150478226 -0.3041583168 0 -0.4720420694 -1.538264435 -1.1372768156 0 -1.5028733626 0.5038411579 -0.8312274798 0 -2.6504904959 -1.4589122582 -0.403413517 0 -0.9292909478 -0.7227339798 1.0590722903 0 -1.0669431966 -1.5440909145 1.5450363418 0 4.2681168615 -0.6115133626 -0.2198356643 0 1.1967130202 1.5958336271 0.3109591857 0 -1.2666538566 0.8996618199 1.8644222777 0 1.7258223234 -0.0451634902 -2.1292059511 0 1.5166287609 0.7929924056 -1.6699157711 0 1.6507043302 0.3078913324 1.5528545183 0 2.2943532248 -0.2095936919 1.0272063469 0 0.9646848904 -0.6102560004 -1.9134054872 0 0.7906081071 -0.1361200467 1.4097109564 0 0.8586963276 2.1121317473 -0.4526172263 0 -0.0409735651 1.7689805755 -0.5730158937 0 3.4141542788 -1.0592116618 -0.1784207369 0 2.9064779089 -0.7171699903 -0.948769865 0 -1.3546183463 1.8032207544 2.2275199605 0 -0.7198683927 2.3167687741 1.7120048968 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:-1.3942,-.815,-.3042;-.472,-1.5383,-1.1373;-1.5029,.5038,-.8312;-2.6505,-1.4589,-.4034;-.9293,-.7227,1.0591;-1.0669,-1.5441,1.545;4.2681,-.6115,-.2198;1.1967,1.5958,.311;-1.2667,.8997,1.8644;1.7258,-.0452,-2.1292;1.5166,.793,-1.6699;1.6507,.3079,1.5529;2.2944,-.2096,1.0272;.9647,-.6103,-1.9134;.7906,-.1361,1.4097;.8587,2.1121,-.4526;-.041,1.769,-.573;3.4142,-1.0592,-.1784;2.9065,-.7172,-.9488;-1.3546,1.8032,2.2275;-.7199,2.3168,1.712; 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/ CONF59 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 46 663.8984050443 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) -0.0220338715 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.437866 0.000000 1.424460 2.307916 0.000000 1.415182 2.300106 2.313536 0.000000 1.443273 2.387073 2.325235 2.375574 0.000000 2.014474 2.747498 3.167127 2.512237 0.964228 0.000000 5.666577 4.916266 5.909496 6.972726 5.353599 5.696257 0.000000 3.592134 3.834671 3.128067 4.964149 3.233469 4.062784 3.819378 0.000000 2.767532 3.947796 2.734776 3.552598 1.842436 2.472614 6.104217 2.994341 0.000000 3.695661 2.836174 3.522872 4.912144 4.204027 4.852461 3.229506 2.987848 5.079043 0.000000 3.594978 3.110189 3.147126 4.903059 3.965769 4.740540 3.412632 2.161195 4.499954 0.978374 0.000000 3.739089 3.892448 3.958193 5.044686 2.821770 3.288694 3.292200 1.845862 2.993033 3.699711 3.261832 0.000000 3.967915 3.755436 4.287388 5.297070 3.264385 3.653402 2.369050 2.231007 3.822584 3.211418 2.980688 0.978969 0.000000 2.862838 1.878233 2.915676 4.008714 3.526389 4.118298 3.712256 3.141412 4.640119 0.972229 1.527428 3.650832 3.252037 0.000000 2.858596 3.169770 3.269773 4.108328 1.850707 2.334779 3.869688 2.090895 2.347751 3.661534 3.297644 0.978469 1.553370 3.361281 0.000000 3.696735 3.945252 2.882179 5.006912 3.676760 4.589844 4.369963 0.981768 3.369847 2.866493 1.911758 2.811490 3.105060 3.091364 2.920195 0.000000 2.929274 3.382614 1.950488 4.154231 3.108289 4.063890 4.935560 1.530771 2.863409 2.972274 2.140530 3.084782 3.453870 2.910113 2.872654 0.970389 0.000000 4.816167 4.031305 5.200620 6.081965 4.528810 4.825520 0.965091 3.493681 5.469950 2.772061 3.042338 2.824188 1.851848 3.035067 3.202695 4.082030 4.482442 0.000000 4.349796 3.481972 4.576796 5.632716 4.329502 4.763501 1.548086 3.140095 5.286135 1.799714 2.175390 2.980913 2.129979 2.170832 3.221328 3.527680 3.874223 0.983954 0.000000 3.642292 4.823518 3.326605 4.386640 2.815425 3.428270 6.590572 3.197735 0.977751 5.646831 4.945162 3.423908 4.336723 5.324594 3.005304 3.489602 3.093515 6.059972 5.882017 0.000000 3.785219 4.800115 3.219912 4.738994 3.115888 3.880023 6.098101 2.481121 1.526564 5.129818 4.331420 3.111355 3.992116 4.954674 2.896478 2.686881 2.445872 5.662252 5.425393 0.965606 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:1.3932,-.8954,-.1729;.3493,-1.8815,-.245;1.3833,-.3578,1.1462;2.6223,-1.5617,-.3926;1.1785,.1849,-1.1055;1.4149,-.0625,-2.007;-4.165,-.0349,-.8622;-1.0863,1.5255,.7731;1.627,1.8481,-.4518;-2.0158,-1.2817,1.2009;-1.742,-.396,1.5137;-1.2885,1.554,-1.0615;-2.007,.8962,-1.1592;-1.2188,-1.6131,.7534;-.4605,1.0425,-1.1627;-.8993,1.3085,1.7121;-.03,.879,1.6728;-3.31,-.418,-1.0934;-2.9544,-.7814,-.251;1.7631,2.7257,-.0429;1.0377,2.795,.5906; 0.9568394 0.6700508 0.5367939 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.65D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.149345207912 -783.182461484092 -0.033116276180 -783.182626726917 -0.000165242824 -783.182782170938 -0.000155444022 -783.182791207879 -0.000009036940 -783.182792128043 -0.000000920164 -783.182792152944 -0.000000024901 -783.182792164889 -0.000000011945 -783.182792164914 -0.000000000025 -783.182792165 9 7.805259459769e+02 -3.200430474551e+03 9.728368139187e+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. PT2270S Wed Jun 28 11:03:32 2023 -24.63772 -24.63567 -24.63225 -19.12057 -19.11855 -19.11613 -19.11477 -19.11303 -19.11005 -6.83890 -1.18726 -1.14581 -1.14228 -1.01731 -1.00801 -1.00432 -0.99974 -0.99507 -0.98763 -0.56687 -0.53256 -0.52863 -0.52318 -0.52180 -0.51693 -0.51025 -0.48983 -0.48573 -0.42945 -0.42207 -0.41710 -0.40584 -0.40264 -0.39370 -0.39257 -0.39009 -0.38061 -0.37502 -0.36295 -0.34932 -0.32280 -0.31906 -0.31733 -0.31617 -0.31310 -0.31021 -0.00202 0.02645 0.03098 0.03264 0.06502 0.08337 0.08987 0.09225 0.10944 0.12449 0.13706 0.14150 0.14897 0.14949 0.15180 0.16209 0.16590 0.17644 0.18391 0.19014 0.19732 0.20531 0.21364 0.21767 0.22245 0.23059 0.23425 0.23821 0.24403 0.25223 0.25754 0.26141 0.26528 0.27021 0.27666 0.28306 0.28720 0.29234 0.29846 0.30747 0.31225 0.31818 0.33773 0.34582 0.35752 0.36975 0.38547 0.39816 0.41038 0.42902 0.43185 0.45593 0.45611 0.46629 0.47654 0.49147 0.49820 0.50659 0.51973 0.52221 0.53317 0.53912 0.54598 0.55459 0.56685 0.57609 0.58482 0.59288 0.60448 0.60752 0.61825 0.63077 0.64396 0.65311 0.66546 0.68105 0.68590 0.69918 0.72496 0.75023 0.75214 0.76436 0.77838 0.78441 0.79709 0.82566 0.82999 0.84798 0.85737 0.87625 0.88212 0.90154 0.90577 0.91286 0.92779 0.94091 0.95123 0.96085 0.97160 0.99322 0.99719 1.00332 1.00625 1.01852 1.02003 1.02771 1.03590 1.03958 1.05258 1.06109 1.06527 1.07420 1.07986 1.09330 1.11590 1.12397 1.12596 1.13835 1.14576 1.16018 1.18352 1.19000 1.19097 1.19900 1.21112 1.22323 1.23367 1.25051 1.25902 1.26865 1.27786 1.28272 1.29288 1.30643 1.32068 1.32535 1.33381 1.35019 1.35502 1.36318 1.37606 1.38970 1.39034 1.40252 1.40535 1.42085 1.43101 1.43932 1.45688 1.46334 1.47495 1.47757 1.50097 1.50912 1.53875 1.54354 1.56141 1.58184 1.59370 1.60858 1.62757 1.63451 1.64828 1.65703 1.68042 1.70030 1.70974 1.73446 1.75647 1.76601 1.77468 1.78400 1.79881 1.84187 1.87496 1.91604 1.92245 1.94304 1.98859 1.99401 2.04277 2.04875 2.11286 2.15432 2.16964 2.18277 2.19509 2.23122 2.26373 2.28441 2.30064 2.31532 2.33531 2.42346 2.51206 2.53015 2.58415 2.67756 2.68813 2.70105 2.72029 2.72734 2.75679 2.78113 2.79825 2.81200 2.84264 2.85064 2.87243 2.89976 2.97142 2.98801 3.08230 3.11155 3.14170 3.17914 3.19190 3.21774 3.24985 3.26108 3.26827 3.29537 3.30474 3.31938 3.33182 3.34724 3.36717 3.39206 3.40877 3.42159 3.44515 3.45259 3.46730 3.48605 3.49057 3.50964 3.53931 3.55806 3.58472 3.58996 3.61055 3.61956 3.64321 3.79609 3.82436 3.88963 3.90075 3.92726 3.94717 3.97861 4.03937 4.07433 4.08550 4.09869 4.13209 4.13525 4.16580 4.19521 4.20449 4.21959 4.23440 4.29248 4.33767 4.34092 4.35771 4.39093 4.41342 4.63675 4.64711 4.65877 4.66300 4.66975 4.68237 4.69120 4.71364 4.72064 4.74102 4.74851 4.75777 4.78789 4.81103 4.81605 4.85383 4.87006 4.88058 4.89476 4.90333 4.90972 4.92612 4.97087 4.98391 5.00327 5.00941 5.01614 5.02336 5.03641 5.04197 5.05909 5.07547 5.11305 5.14112 5.15485 5.15931 5.18525 5.21119 5.22311 5.23352 5.24328 5.25873 5.27213 5.28829 5.31004 5.32377 5.32944 5.34903 5.35398 5.36647 5.37533 5.39329 5.40403 5.42084 5.45295 5.45664 5.46906 5.48516 5.49223 5.55595 5.57069 5.59935 5.60317 5.60734 5.62266 5.63467 5.64833 5.65981 5.67534 5.70860 5.73012 5.76379 5.79456 5.80412 5.85387 5.86193 5.89777 5.92476 5.98011 6.11803 6.41372 6.45379 6.48577 6.50998 6.51761 6.59570 6.65440 6.65962 6.66059 6.67484 6.70142 6.71535 6.73062 6.75005 6.79552 6.86322 6.87811 6.91060 6.94470 6.95016 6.98745 6.99655 7.00521 7.02155 7.02556 7.05793 7.07695 7.09707 7.10859 7.11654 7.12353 7.16437 7.22976 7.33450 7.36808 7.39090 7.42043 7.43417 7.65085 8.04600 8.07333 14.34663 14.35141 14.35809 14.36883 14.38111 14.38516 14.38846 14.39326 14.40041 14.41285 14.42774 14.45394 14.45720 14.46744 14.47953 14.49361 14.53376 14.57386 14.64766 14.67580 14.68336 14.69812 14.72567 14.73174 15.00195 15.06870 15.08789 15.09572 15.09746 15.10589 16.00774 19.34708 19.35125 19.36646 19.37185 19.38148 19.39756 19.40554 19.43040 19.44697 19.47030 19.51464 19.56706 19.57737 19.62650 19.64093 50.00820 50.02199 50.05464 50.06102 50.06648 50.18889 66.99652 67.06583 67.07359 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 1.278050 -0.502084 -0.512285 -0.558868 -0.922947 0.311369 0.292165 0.374803 0.436100 -0.740554 0.383645 -0.857733 0.424113 0.325297 0.446264 -0.724232 0.320683 -0.783691 0.473343 -0.778041 0.314602 -1.00000 -4.0732 -0.3359 -1.9122 4.5123 -80.9789 -92.3349 -71.0175 -4.7695 -2.2458 2.7111 0.4649 -10.8911 10.4263 -4.7695 -2.2458 2.7111 -78.6021 -40.3214 -20.8130 -20.6022 10.3927 -4.7672 31.0901 -7.9377 9.7694 -0.1597 -1207.5208 -1008.0715 -449.0267 -83.1095 12.0245 -74.4474 37.2504 -16.1234 -0.8106 -496.6195 -336.5800 -249.3177 -8.2246 18.8587 -6.9429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS5 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF59 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1827922 RMSD=6.317e-09 Dipole=1.6642343,-0.6028687,0.1356875 Quadrupole=0.6672658,2.1420903,-2.8093561,2.1770344,0.949655,-8.3789929 PG=C01 [X(B1F3H11O6)] 0 -1.3941758479 -0.8150478226 -0.3041583168 0 -0.4720420694 -1.538264435 -1.1372768156 0 -1.5028733626 0.5038411579 -0.8312274798 0 -2.6504904959 -1.4589122582 -0.403413517 0 -0.9292909478 -0.7227339798 1.0590722903 0 -1.0669431966 -1.5440909145 1.5450363418 0 4.2681168615 -0.6115133626 -0.2198356643 0 1.1967130202 1.5958336271 0.3109591857 0 -1.2666538566 0.8996618199 1.8644222777 0 1.7258223234 -0.0451634902 -2.1292059511 0 1.5166287609 0.7929924056 -1.6699157711 0 1.6507043302 0.3078913324 1.5528545183 0 2.2943532248 -0.2095936919 1.0272063469 0 0.9646848904 -0.6102560004 -1.9134054872 0 0.7906081071 -0.1361200467 1.4097109564 0 0.8586963276 2.1121317473 -0.4526172263 0 -0.0409735651 1.7689805755 -0.5730158937 0 3.4141542788 -1.0592116618 -0.1784207369 0 2.9064779089 -0.7171699903 -0.948769865 0 -1.3546183463 1.8032207544 2.2275199605 0 -0.7198683927 2.3167687741 1.7120048968