Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization acidity/ CONF1 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:-1.7226,-.101,-.0169;-1.6777,-1.5129,.0482;-1.1988,.2915,-1.2662;-3.0658,.2903,.0632;-.9268,.5155,1.0264;-1.4177,.6194,1.8471;2.1918,.0626,1.2864;.346,2.7226,-.8027;1.4618,-1.8978,.7831;1.7113,-.6182,-1.8851;.8488,-.189,-1.8714;2.8702,1.1431,-.0198;2.1452,1.792,.0544;1.6034,-1.3613,-1.2572;2.566,.546,-.7314;.5572,2.766,.1362;.0151,2.0537,.5226;1.6499,-.5077,1.8694;.7476,-.1825,1.7113;1.2582,-2.552,.079;.2973,-2.5192,.0174; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141435/Gau-17646.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141435/" 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/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 17 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4141 1.4104 1.4013 1.4497 0.9619 1.8728 1.9391 1.8258 0.9793 0.9633 1.7742 0.9825 0.9635 0.9788 1.8486 0.9758 0.9774 1.8648 1.8227 0.9749 0.9721 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 17 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.8669 107.8532 111.9655 109.2028 108.3748 111.487 112.3206 115.5832 125.1051 113.4184 100.2644 87.4992 103.3231 97.1484 97.3933 93.6164 92.5066 103.3201 96.9092 103.3875 96.2708 98.6543 102.8257 93.6727 92.9312 103.2857 96.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 18 12 10 10 5 5 12 18 12 10 10 5 5 7 9 13 14 15 17 19 7 9 13 14 15 17 19 18 20 16 20 12 16 18 18 20 16 20 12 16 18 1 1 2 1 5 7 10 1 1 2 1 5 7 10 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.5318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5237 169.6879 172.1702 169.5514 176.1741 168.7197 178.8174 174.9579 181.7454 184.9213 178.3196 171.1282 177.1102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 6 17 19 6 17 19 6 17 19 8 13 8 13 8 13 7 9 7 9 7 9 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 21 -86.1728 141.5368 35.4312 154.974 22.6836 -83.422 34.7602 -97.5301 156.3642 -4.9348 -102.3437 -137.8856 124.7055 122.2155 24.8066 94.2099 -4.5287 -136.5776 124.6838 -23.5498 -122.2885 85.669 -7.5399 -18.2151 -111.424 -82.8577 20.5392 15.0438 118.4407 -126.3322 -22.5158 -33.8314 69.985 119.3042 25.0556 15.9866 -78.262 -22.3121 -118.9556 80.6944 -15.949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 665.1493622612 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= 2.39D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00350 0.00422 0.00431 0.00492 0.00682 0.00873 0.01007 0.01114 0.01427 0.01647 0.01949 0.02917 0.03097 0.03583 0.03954 0.04165 0.04963 0.05057 0.05227 0.05574 0.05703 0.05759 0.05996 0.06052 0.06401 0.06584 0.06945 0.07084 0.07723 0.08020 0.08283 0.08472 0.09078 0.09422 0.09753 0.11103 0.11431 0.22343 0.25129 0.25723 0.31390 0.41070 0.42857 0.44083 0.46968 0.47387 0.48982 0.50128 0.50619 0.51502 0.53034 0.54773 0.55074 0.55146 0.56890 0.64996 -7.37753017e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.70951 2.69685 2.67350 2.73275 1.82246 3.40213 3.50200 3.55817 1.85041 1.82367 3.44914 1.85693 1.83532 1.85165 3.51098 1.85233 1.85184 3.47643 3.53800 1.85521 1.85008 1.83428 1.87593 1.88007 1.95465 1.90277 1.89128 1.95699 1.95452 2.00605 2.10410 2.01973 1.85749 1.47743 1.79316 1.67799 1.73064 1.56657 1.60154 1.81834 1.90332 1.82814 1.71831 1.74171 1.79830 1.61463 1.60740 1.79389 1.62424 2.87902 2.92893 3.00132 2.89665 2.99523 3.03418 3.01934 3.13319 3.06437 3.04565 3.20954 3.08532 3.12262 3.10174 -1.48199 2.44951 0.72297 2.73493 0.38324 -1.34330 0.63399 -1.71770 2.83895 0.44262 -1.50368 -1.91222 2.42466 2.54353 0.59723 1.52250 -0.22336 -2.48934 2.04798 -0.48290 -2.22876 1.43679 -0.11733 -0.36858 -1.92270 -1.47953 0.31445 0.20723 2.00122 -2.50984 -0.62419 -0.93190 0.95375 2.13498 0.51219 0.31461 -1.30819 -0.37109 -1.98981 1.42600 -0.19273 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00003 0.00009 -0.00010 -0.00000 -0.00029 -0.00027 0.00007 -0.00000 -0.00002 0.00029 -0.00002 -0.00001 0.00001 -0.00043 -0.00004 0.00001 0.00050 -0.00020 0.00000 0.00003 -0.00001 0.00001 -0.00004 0.00007 -0.00004 0.00002 -0.00001 0.00007 -0.00003 -0.00007 -0.00014 0.00001 0.00016 -0.00000 -0.00022 0.00031 0.00006 0.00009 0.00006 0.00059 0.00011 -0.00006 -0.00019 0.00003 0.00001 0.00019 0.00001 0.00032 -0.00014 -0.00009 -0.00016 0.00005 0.00002 -0.00007 0.00011 0.00004 0.00005 0.00004 0.00048 0.00006 0.00023 0.00002 -0.00003 0.00013 -0.00001 -0.00009 0.00008 -0.00007 -0.00004 0.00013 -0.00002 0.00062 -0.00005 0.00067 0.00000 0.00061 -0.00006 0.00009 0.00028 0.00014 0.00032 0.00004 0.00023 0.00004 -0.00004 0.00004 -0.00004 0.00020 0.00021 -0.00001 -0.00000 -0.00038 -0.00017 -0.00029 -0.00008 0.00011 0.00013 0.00006 0.00007 -0.00021 -0.00055 -0.00018 -0.00053 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00007 0.00003 0.00011 -0.00000 -0.00000 0.00012 -0.00001 -0.00001 0.00000 -0.00021 -0.00002 0.00001 0.00011 -0.00027 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00012 -0.00003 -0.00003 -0.00016 -0.00010 0.00018 0.00001 -0.00008 0.00009 0.00013 0.00003 -0.00001 0.00018 -0.00002 -0.00013 -0.00012 -0.00003 -0.00002 0.00006 -0.00000 0.00018 0.00010 -0.00006 -0.00012 -0.00025 0.00010 0.00010 0.00003 0.00015 -0.00014 0.00013 -0.00020 -0.00035 0.00003 -0.00019 -0.00004 0.00011 -0.00008 -0.00001 0.00013 -0.00006 -0.00003 0.00012 -0.00008 -0.00006 -0.00022 -0.00001 -0.00016 0.00000 -0.00015 0.00001 0.00012 0.00011 0.00023 -0.00003 0.00008 -0.00009 -0.00019 -0.00010 -0.00020 -0.00007 -0.00007 -0.00015 -0.00015 0.00023 0.00016 0.00030 0.00023 0.00012 0.00014 0.00014 0.00016 0.00021 0.00003 0.00017 -0.00000 -0.00003 0.00002 0.00007 -0.00013 -0.00001 -0.00022 -0.00024 0.00018 -0.00001 -0.00002 0.00041 -0.00003 -0.00002 0.00001 -0.00064 -0.00006 0.00002 0.00062 -0.00046 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 0.00006 -0.00003 0.00001 0.00001 0.00019 -0.00005 -0.00010 -0.00031 -0.00009 0.00033 0.00001 -0.00029 0.00040 0.00019 0.00011 0.00006 0.00076 0.00008 -0.00019 -0.00031 0.00000 -0.00001 0.00025 0.00001 0.00050 -0.00003 -0.00015 -0.00028 -0.00019 0.00011 0.00003 0.00014 0.00019 -0.00009 0.00017 0.00028 -0.00029 0.00026 -0.00018 -0.00007 0.00025 -0.00009 -0.00010 0.00021 -0.00013 -0.00007 0.00025 -0.00009 0.00056 -0.00027 0.00066 -0.00016 0.00061 -0.00022 0.00010 0.00040 0.00025 0.00055 0.00001 0.00031 -0.00005 -0.00023 -0.00006 -0.00025 0.00013 0.00014 -0.00016 -0.00015 -0.00015 -0.00001 0.00001 0.00015 0.00023 0.00027 0.00019 0.00023 -0.00000 -0.00052 -0.00001 -0.00053 2.70948 2.69687 2.67357 2.73263 1.82245 3.40190 3.50177 3.55835 1.85040 1.82365 3.44955 1.85689 1.83530 1.85166 3.51034 1.85227 1.85186 3.47705 3.53754 1.85521 1.85009 1.83427 1.87593 1.88003 1.95471 1.90273 1.89128 1.95700 1.95472 2.00600 2.10400 2.01943 1.85740 1.47776 1.79316 1.67770 1.73103 1.56676 1.60165 1.81839 1.90408 1.82822 1.71812 1.74139 1.79830 1.61462 1.60765 1.79390 1.62474 2.87899 2.92878 3.00104 2.89646 2.99534 3.03420 3.01947 3.13338 3.06428 3.04582 3.20981 3.08503 3.12288 3.10157 -1.48205 2.44975 0.72287 2.73483 0.38346 -1.34343 0.63393 -1.71745 2.83885 0.44318 -1.50395 -1.91156 2.42449 2.54414 0.59701 1.52260 -0.22296 -2.48909 2.04853 -0.48289 -2.22845 1.43674 -0.11757 -0.36864 -1.92295 -1.47940 0.31459 0.20707 2.00106 -2.51000 -0.62421 -0.93189 0.95390 2.13522 0.51246 0.31480 -1.30796 -0.37109 -1.99033 1.42599 -0.19326 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.001058 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.574460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 17 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4338 1.4271 1.4148 1.4461 0.9644 1.8003 1.8532 1.8829 0.9792 0.965 1.8252 0.9826 0.9712 0.9799 1.8579 0.9802 0.9799 1.8397 1.8722 0.9817 0.979 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 17 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.4829 107.72 111.9933 109.0206 108.3623 112.1272 111.986 114.9384 120.556 115.7223 106.4266 84.6503 102.7403 96.1418 99.1582 89.7578 91.7615 104.1831 109.052 104.7444 98.4517 99.7925 103.0349 92.5117 92.0971 102.7825 93.0622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 12 18 12 10 10 5 5 12 18 12 10 10 5 7 9 13 14 15 17 19 7 9 13 14 15 17 18 20 16 20 12 16 18 18 20 16 20 12 16 1 1 2 1 5 7 10 1 1 2 1 5 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.8152 171.9631 165.9658 171.6141 173.8456 172.9954 179.5186 175.5757 174.5026 183.8929 176.7758 178.9127 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 6 17 19 6 17 19 6 17 19 8 13 8 13 8 13 7 9 7 9 7 9 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 -84.9116 140.3464 41.4229 156.7002 21.9583 -76.9653 36.3252 -98.4167 162.6597 25.3605 -86.1546 -109.5623 138.9226 145.7336 34.2185 87.2326 -12.7978 -142.6287 117.3408 -27.6682 -127.6987 82.322 -6.7227 -21.1181 -110.1628 -84.771 18.0169 11.8734 114.6612 -143.8033 -35.7637 -53.3938 54.6459 122.3255 29.3461 18.0257 -74.9538 -21.2616 -114.008 81.7038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0220252130 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:-1.7226,-.101,-.0168;-1.6777,-1.5129,.0482;-1.1988,.2915,-1.2662;-3.0658,.2902,.0632;-.9268,.5155,1.0264;-1.4177,.6194,1.8471;2.1918,.0626,1.2864;.346,2.7226,-.8027;1.4618,-1.8977,.7831;1.7113,-.6182,-1.8851;.8488,-.189,-1.8714;2.8702,1.1431,-.0199;2.1452,1.792,.0544;1.6034,-1.3613,-1.2572;2.566,.546,-.7314;.5571,2.766,.1362;.0151,2.0538,.5226;1.6499,-.5077,1.8694;.7476,-.1825,1.7113;1.2582,-2.552,.079;.2973,-2.5192,.0174; 0.000000 1.414099 0.000000 1.410389 2.283131 0.000000 1.401346 2.275633 2.291969 0.000000 1.449709 2.373806 2.319468 2.356628 0.000000 2.021412 2.801801 3.138090 2.450862 0.961895 0.000000 4.128912 4.357578 4.250181 5.402861 3.162089 3.695017 0.000000 3.587392 4.770604 2.917441 4.278645 3.136397 3.815153 3.853111 0.000000 3.742766 3.247190 4.008817 5.079823 3.404169 3.969809 2.151610 5.010687 0.000000 3.943285 4.002925 3.111130 5.238528 4.089249 5.025088 3.279159 3.767804 2.969667 0.000000 3.171643 3.438164 2.188571 4.392830 3.470810 4.429182 3.440719 3.141977 3.215897 0.963466 0.000000 4.758280 5.267044 4.339923 5.997521 3.988195 4.705886 1.825817 3.078796 3.446000 2.815049 3.047715 0.000000 4.306755 5.053362 3.895821 5.423086 3.465762 4.157258 2.123804 2.199448 3.822581 3.123931 3.051783 0.975796 0.000000 3.766862 3.534518 3.253326 5.125730 3.890941 4.763073 2.973809 4.297160 2.114391 0.978833 1.523491 3.067181 3.457866 0.000000 4.395624 4.780797 3.811114 5.693386 3.910351 4.745936 2.108314 3.109797 3.079786 1.848557 2.188308 0.977386 1.531967 2.200216 0.000000 3.666133 4.828186 3.342653 4.388705 2.838932 3.381581 3.362054 0.963337 4.794543 4.107420 3.584362 2.829914 1.864766 4.480080 3.117172 0.000000 2.820229 3.976383 2.789088 3.579558 1.872771 2.421658 3.047277 1.520985 4.216038 3.976651 3.384732 3.045476 2.196583 4.165712 3.217606 0.974920 0.000000 3.885528 3.924291 4.311116 5.112481 2.897833 3.268227 0.979260 4.390367 1.774155 3.756674 3.838901 2.789879 2.971247 3.241365 2.951918 3.862096 3.323799 0.000000 3.015813 3.227652 3.588664 4.181159 1.939123 2.313044 1.525279 3.862817 2.076891 3.748715 3.584159 3.042922 2.932129 3.306647 3.131170 3.348346 2.636392 0.972063 0.000000 3.860282 3.114519 3.991436 5.174554 3.883499 4.510477 3.027485 5.424981 0.982458 2.793295 3.091190 4.032566 4.433649 1.822713 3.459002 5.364334 4.791136 2.745545 2.922229 0.000000 3.151024 2.216825 3.433022 4.382465 3.424349 4.017465 3.444621 5.305752 1.525922 3.038491 3.049832 4.475832 4.690636 2.161268 3.886275 5.292944 4.609431 3.050509 2.920985 0.963421 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:1.7871,.0061,.0192;1.8163,-1.4025,-.1017;1.2475,.3208,1.2837;3.1076,.4704,-.047;.9566,.6206,-.9978;1.4386,.7826,-1.8143;-2.1348,.0148,-1.2716;-.4245,2.6835,.919;-1.301,-1.9228,-.8474;-1.6086,-.7647,1.8698;-.77,-.2904,1.872;-2.8647,1.0055,.0772;-2.1751,1.6941,.0279;-1.4639,-1.4756,1.2127;-2.5272,.3976,.7641;-.6407,2.7529,-.0172;-.0633,2.086,-.4323;-1.5656,-.5028,-1.8775;-.6811,-.137,-1.7078;-1.061,-2.5928,-.17;-.103,-2.5119,-.1083; 0.9886214 0.6661594 0.5500472 -24.63342 -24.63125 -24.63080 -19.12314 -19.11846 -19.11754 -19.11288 -19.11035 -19.10994 -6.83919 -1.19054 -1.14574 -1.14277 -1.02147 -1.01493 -1.00670 -1.00195 -0.99570 -0.98778 -0.56509 -0.53067 -0.52778 -0.52265 -0.52005 -0.51882 -0.51588 -0.49313 -0.48783 -0.43092 -0.41544 -0.40880 -0.40753 -0.40590 -0.40023 -0.39860 -0.39613 -0.37728 -0.37508 -0.35935 -0.34557 -0.32141 -0.31970 -0.31843 -0.31478 -0.31036 -0.30916 -0.00255 0.02746 0.02990 0.03343 0.07672 0.08364 0.08916 0.09882 0.11322 0.12947 0.13501 0.13920 0.14859 0.15145 0.15723 0.16720 0.17255 0.18309 0.19396 0.20355 0.20683 0.21454 0.21620 0.22660 0.23034 0.24016 0.24830 0.25334 0.25861 0.26256 0.26966 0.27252 0.27553 0.27980 0.28195 0.28631 0.28907 0.29613 0.31517 0.32106 0.32733 0.34218 0.36180 0.37165 0.40423 0.40574 0.42041 0.42904 0.44532 0.45998 0.47273 0.49516 0.50249 0.50827 0.53125 0.53591 0.54020 0.54999 0.55781 0.57240 0.58055 0.58255 0.59752 0.62371 0.63999 0.65964 0.66960 0.67515 0.70143 0.77428 0.94534 0.96920 0.97082 0.97330 0.98643 0.98848 1.00754 1.01474 1.02661 1.04829 1.06336 1.06672 1.06986 1.07888 1.08501 1.09808 1.12446 1.13088 1.15355 1.18544 1.24312 1.25396 1.27414 1.28202 1.29761 1.30285 1.32358 1.33955 1.35112 1.36257 1.36842 1.37422 1.37991 1.39917 1.40314 1.41656 1.42993 1.43658 1.44226 1.45813 1.46532 1.47541 1.48195 1.49802 1.50016 1.51687 1.53797 1.54287 1.56913 1.59782 1.60561 1.63462 1.66260 1.70210 1.70917 1.75277 1.77323 1.78137 1.80024 1.82383 2.00028 2.04205 2.05582 2.07993 2.08926 2.11650 2.15480 2.19913 2.24971 2.29943 2.31730 2.32567 2.33704 2.39017 2.39947 2.42392 2.48150 2.61639 2.66246 2.68688 2.69678 2.71408 2.72671 2.73802 2.74922 2.76878 2.78652 2.81152 3.06569 3.09079 3.11916 3.12364 3.13223 3.13529 3.14480 3.14542 3.15055 3.16560 3.18050 3.21780 3.23771 3.32990 3.33830 3.36690 3.37400 3.39936 3.53418 3.67264 3.70515 3.74092 3.75449 3.79076 3.80860 3.80968 3.81758 3.82919 3.84381 3.85012 3.88345 3.89112 3.90942 3.92483 3.93582 3.95196 3.96680 3.97237 3.98746 4.11897 4.24666 4.26581 4.37319 4.66111 4.67030 5.01664 5.03427 5.04335 5.05526 5.08905 5.10166 5.32034 5.36736 5.38741 5.43148 5.45728 5.50398 5.57899 5.68690 5.69479 5.71152 5.75590 5.77946 6.30710 6.32432 6.33340 6.38812 6.41891 6.44367 6.45290 6.58998 6.60127 14.58028 49.90754 49.91020 49.92398 49.93305 49.95147 49.97683 66.83701 66.85219 66.85868 1-A. 2.0437 2.3558 -0.8637 3.2361 -103.7249 -83.6409 -71.1640 -0.0242 -5.6052 1.9348 -17.5483 2.5357 15.0126 -0.0242 -5.6052 1.9348 21.3162 5.0305 -4.7985 29.0544 -9.2595 -7.6986 34.3002 19.8500 13.8092 -6.3794 -1659.1676 -1050.1822 -517.2405 42.5511 1.9933 -24.5386 28.8544 -23.9821 4.9848 -412.8245 -328.5600 -203.2597 -4.3083 -7.0589 -20.4932 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:-1.5815,-.1188,-.0663;-1.4982,-1.5476,.0195;-.9419,.2759,-1.2795;-2.9511,.2296,-.1326;-.9071,.5302,1.0361;-1.4744,.6056,1.8124;2.1911,.1137,1.235;.2294,3.1201,-.4553;1.4173,-1.9215,.8379;1.6341,-.7483,-1.9041;.7503,-.3502,-1.8433;2.8456,1.1522,-.1927;2.113,1.7897,-.0594;1.5858,-1.4815,-1.2558;2.4957,.5189,-.8535;.6059,2.7591,.3566;.0152,2.0121,.5954;1.6327,-.4132,1.8429;.7282,-.0977,1.6412;1.1626,-2.6057,.1802;.208,-2.4617,.0793; 0.000000 1.433813 0.000000 1.427110 2.306926 0.000000 1.414758 2.300471 2.313917 0.000000 1.446111 2.387481 2.329839 2.373606 0.000000 2.016324 2.802007 3.154685 2.470761 0.964405 0.000000 3.997440 4.224743 4.020584 5.322151 3.132351 3.743130 0.000000 3.731023 4.999710 3.184435 4.309786 3.197457 3.790515 3.967853 0.000000 3.613867 3.051260 3.857191 4.965043 3.384168 3.962033 2.213174 5.338581 0.000000 3.756769 3.761667 2.841633 5.011776 4.091047 5.030653 3.302592 4.363051 2.990223 0.000000 2.940839 3.155922 1.890380 4.118614 3.437033 4.384850 3.430330 3.773622 3.178484 0.971207 0.000000 4.607660 5.118914 4.036705 5.869961 3.997471 4.793909 1.882902 3.284196 3.542544 2.830002 3.061413 0.000000 4.158264 4.917775 3.621177 5.299416 3.450715 4.216028 2.119088 2.339800 3.880905 3.173887 3.101318 0.980212 0.000000 3.647368 3.337932 3.078681 4.977177 3.938787 4.809810 3.019147 4.863621 2.146037 0.979851 1.524167 3.107116 3.522774 0.000000 4.201108 4.580821 3.472416 5.501841 3.892252 4.782874 2.149199 3.472793 3.158982 1.857930 2.186609 0.979950 1.546555 2.234170 0.000000 3.639399 4.805030 3.352452 4.391951 2.778286 3.329292 3.206667 0.965044 4.774677 4.297649 3.811564 2.810734 1.839650 4.641414 3.170816 0.000000 2.743701 3.910737 2.728730 3.536383 1.800328 2.382929 2.957675 1.541870 4.183066 4.060557 3.473925 3.061341 2.208847 4.254313 3.237550 0.981734 0.000000 3.750038 3.796688 4.105278 5.032570 2.826908 3.270028 0.979192 4.442403 1.825206 3.761913 3.790893 2.839908 2.949880 3.278039 2.980632 3.650572 3.170950 0.000000 2.872340 3.112741 3.385166 4.097556 1.853179 2.318437 1.532885 3.872710 2.108667 3.716550 3.493715 3.067385 2.893384 3.323112 3.118944 3.134650 2.460352 0.979021 0.000000 3.711541 2.868014 3.855343 5.005891 3.853535 4.464301 3.092803 5.836039 0.982644 2.831359 3.058173 4.134486 4.503345 1.872229 3.550959 5.396497 4.776353 2.791540 2.934859 0.000000 2.951732 1.936602 3.265453 4.155429 3.333185 3.904134 3.449770 5.607351 1.526380 2.983806 2.906760 4.482378 4.660733 2.154434 3.871416 5.243268 4.507647 3.055598 2.880761 0.970662 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:1.6874,.0966,.0397;1.7626,-1.3168,-.1892;1.0295,.2939,1.2907;3.0105,.5889,.1319;.9253,.7718,-.9872;1.4667,.9876,-1.7556;-2.1101,.0303,-1.207;-.4664,3.0556,.7653;-1.1072,-1.9339,-1.0222;-1.4046,-1.0714,1.8255;-.572,-.572,1.7995;-2.851,.8412,.3224;-2.1965,1.5672,.2494;-1.2863,-1.7263,1.1063;-2.4208,.1888,.9138;-.8146,2.7371,-.0765;-.1486,2.089,-.3932;-1.5074,-.3671,-1.8685;-.6402,.0268,-1.6419;-.766,-2.6471,-.4386;.1682,-2.407,-.3298; 0.9690754 0.7109840 0.5750480 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= 2.26D-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 8.04068257e-01 9.26838919e-01 -3.39812799e-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 0.005323071 0.003287036 0.005236513 0.002540725 -0.011074491 0.000918718 0.005904230 0.002078206 -0.008402886 -0.011389480 0.003581659 0.000553626 0.005322677 0.002313142 0.001582605 -0.001728447 -0.000317620 0.001056421 0.001673996 0.001333896 -0.000833255 -0.000596498 0.001142956 -0.002690435 0.000649306 0.001169974 0.001681141 0.003587132 0.000707294 -0.001670320 -0.005487871 0.002382146 -0.000060365 0.003171544 -0.000122688 0.001210329 -0.001808064 0.002493372 0.000520339 -0.000186021 -0.002461396 0.001552934 -0.000431348 -0.001656786 -0.002137365 0.002442222 0.001626360 0.000604240 -0.003110502 -0.004490083 0.001776968 0.001642277 -0.001801402 0.002680920 -0.004759709 0.001498473 -0.001434714 0.002862121 -0.001995538 -0.001587998 -0.005621362 0.000305490 -0.000557416 0.011389480 0.003395465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.148611282403 -783.148611778360 -0.000000495957 -783.148611778923 -0.000000000563 -783.148611784113 -0.000000005190 -783.148611784204 -0.000000000091 -783.148611784223 -0.000000000020 -783.148611784 6 7.806522840167e+02 -3.215402093676e+03 9.799776979436e+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) PT10153.700S Wed Jun 28 08:56:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.061097 -0.497645 -0.520442 -0.460155 -0.870792 0.326791 0.389966 0.300406 0.394317 -0.721206 0.319836 -0.805964 0.399486 0.391890 0.394542 -0.688231 0.395549 -0.788161 0.388198 -0.725280 0.315798 -1.00000 -24.64075 -24.63695 -24.63499 -19.12161 -19.11809 -19.11599 -19.11497 -19.11153 -19.10853 -6.85007 -1.19151 -1.14948 -1.14561 -1.01794 -1.01201 -1.00472 -0.99871 -0.99793 -0.98557 -0.57145 -0.53567 -0.52646 -0.52342 -0.51907 -0.51739 -0.51230 -0.49365 -0.48848 -0.43404 -0.42091 -0.41313 -0.40731 -0.40391 -0.39989 -0.39624 -0.39330 -0.37969 -0.37642 -0.36368 -0.35117 -0.32121 -0.31803 -0.31611 -0.31582 -0.31206 -0.30809 -0.00152 0.02878 0.03011 0.03382 0.07876 0.08439 0.09144 0.09965 0.11724 0.13254 0.13643 0.14235 0.15159 0.15239 0.16107 0.16389 0.17706 0.18415 0.19248 0.19975 0.20554 0.21187 0.21838 0.22929 0.23366 0.24364 0.25031 0.25270 0.25890 0.25966 0.27012 0.27336 0.27567 0.27772 0.28312 0.28528 0.29218 0.30437 0.30907 0.31461 0.31955 0.33765 0.34383 0.36357 0.39004 0.39950 0.40925 0.43570 0.44922 0.47022 0.47394 0.49259 0.50987 0.51225 0.52103 0.52997 0.53446 0.55119 0.55796 0.57008 0.58172 0.58907 0.59664 0.62790 0.63740 0.65472 0.66952 0.67374 0.69649 0.76675 0.94153 0.95850 0.96588 0.97622 0.99503 0.99866 1.02185 1.02589 1.03550 1.05255 1.06109 1.06266 1.06933 1.08337 1.09977 1.10604 1.12137 1.13322 1.15268 1.18762 1.22657 1.25901 1.27016 1.28702 1.30010 1.31200 1.33263 1.35579 1.35773 1.36051 1.36534 1.37039 1.38588 1.39209 1.40088 1.41624 1.42718 1.43123 1.43578 1.45086 1.45430 1.46071 1.48154 1.49638 1.50126 1.51373 1.52577 1.54848 1.57115 1.58779 1.61712 1.64633 1.67336 1.69468 1.71100 1.75401 1.76979 1.79191 1.79740 1.82683 1.98037 2.03466 2.04367 2.06387 2.11663 2.16121 2.20976 2.23007 2.25379 2.29019 2.30469 2.31725 2.36881 2.37913 2.39086 2.44213 2.48374 2.60489 2.63776 2.68646 2.69416 2.70673 2.72656 2.73075 2.74832 2.76161 2.78917 2.82422 3.07279 3.09451 3.09795 3.11844 3.12290 3.13393 3.14921 3.14978 3.15156 3.16372 3.18781 3.20651 3.22566 3.31529 3.33602 3.35664 3.38723 3.39344 3.52693 3.66496 3.70950 3.73453 3.75963 3.79118 3.80714 3.81132 3.81902 3.83727 3.84387 3.85207 3.87532 3.89801 3.91151 3.92372 3.93805 3.94367 3.95592 3.96052 3.97952 4.10003 4.21892 4.23764 4.35577 4.65142 4.66014 5.02376 5.02945 5.04401 5.05945 5.08244 5.09853 5.31927 5.36652 5.38341 5.42665 5.45748 5.48675 5.57510 5.67791 5.68821 5.70288 5.74815 5.77165 6.31062 6.32631 6.34213 6.38715 6.42722 6.45035 6.47362 6.61272 6.64077 14.54588 49.90184 49.90636 49.91874 49.93318 49.95108 49.97367 66.83083 66.85100 66.85487 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 1.054869 -0.495190 -0.513644 -0.445652 -0.860426 0.339749 0.369843 0.308367 0.389812 -0.725533 0.318873 -0.811555 0.407102 0.374398 0.401920 -0.724856 0.409935 -0.785981 0.395981 -0.731672 0.323661 -1.00000 1.26815018e+00 1.45088364e+00 -3.60480432e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2233 3.6878 -0.9162 4.9829 -100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066 -15.9208 4.3705 11.5503 1.4317 -5.5188 2.0066 27.4961 34.8033 -3.5010 28.2610 -13.3556 -12.6631 34.4170 20.4720 19.9005 -8.6222 -1533.9952 -1014.3155 -523.8662 39.8109 6.9317 -11.5068 38.3203 -25.0213 10.5672 -384.3356 -305.4051 -218.4921 -9.0280 -10.9557 -15.6195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1486118 4.471E-9 1.571E-5 -11.354472,3.270945,8.0835269,-2.2944597,-4.291572,-2.4967303 C01 [X(B1F3H11O6)] -1.4260444 1.2565037 0.4804273 -0.000000632 0.000037873 0.000018934 -0.000008379 0.000008750 0.000010088 -0.000007344 -0.000004764 0.000008529 0.000024065 0.000004075 0.000006809 -0.000037607 -0.000022070 -0.000026336 0.000030340 0.000031741 0.000007060 -0.000002384 -0.000025380 0.000000865 0.000005296 -0.000000870 -0.000003528 -0.000005280 -0.000015085 -0.000007342 -0.000018192 -0.000010628 0.000014275 0.000011377 -0.000013087 0.000004609 -0.000016897 -0.000006131 -0.000016307 0.000021509 -0.000016122 -0.000009175 -0.000007356 -0.000021325 0.000003997 -0.000001784 -0.000011031 -0.000011002 0.000005719 0.000004125 -0.000033398 0.000018674 0.000017234 -0.000010591 -0.000001459 0.000026040 0.000008459 0.000009308 0.000000513 0.000006730 -0.000017026 0.000020863 0.000007794 -0.000001947 -0.000004723 0.000019530 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:-1.5815,-.1188,-.0663;-1.4982,-1.5476,.0195;-.9419,.2759,-1.2795;-2.9511,.2296,-.1326;-.9071,.5302,1.0361;-1.4744,.6056,1.8124;2.1911,.1137,1.235;.2294,3.1201,-.4553;1.4173,-1.9215,.8379;1.6341,-.7483,-1.9041;.7503,-.3502,-1.8433;2.8456,1.1522,-.1927;2.113,1.7897,-.0594;1.5858,-1.4815,-1.2558;2.4957,.5189,-.8535;.6059,2.7591,.3566;.0152,2.0121,.5954;1.6327,-.4132,1.8429;.7282,-.0977,1.6412;1.1626,-2.6057,.1802;.208,-2.4617,.0793; Gaussian 16 GINC-CIBELES2-191 LAMSABHI Optimization acidity/ CONF1 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:-1.5815,-.1188,-.0663;-1.4982,-1.5476,.0195;-.9419,.2759,-1.2795;-2.9511,.2296,-.1326;-.9071,.5302,1.0361;-1.4744,.6056,1.8124;2.1911,.1137,1.235;.2294,3.1201,-.4553;1.4173,-1.9215,.8379;1.6341,-.7483,-1.9041;.7503,-.3502,-1.8433;2.8456,1.1522,-.1927;2.113,1.7897,-.0594;1.5858,-1.4815,-1.2558;2.4957,.5189,-.8535;.6059,2.7591,.3566;.0152,2.0121,.5954;1.6327,-.4132,1.8429;.7282,-.0977,1.6412;1.1626,-2.6057,.1802;.208,-2.4617,.0793; Optimization acidity/ CONF1 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/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 17 19 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4338 1.4271 1.4148 1.4461 0.9644 1.8003 1.8532 1.8829 0.9792 0.965 1.8252 0.9826 0.9712 0.9799 1.8579 0.9802 0.9799 1.8397 1.8722 0.9817 0.979 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 17 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.4829 107.72 111.9933 109.0206 108.3623 112.1272 111.986 114.9384 120.556 115.7223 106.4266 84.6503 102.7403 96.1418 99.1582 89.7578 91.7615 104.1831 109.052 104.7444 98.4517 99.7925 103.0349 92.5117 92.0971 102.7825 93.0622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 12 18 12 10 10 5 5 12 18 12 10 10 5 5 7 9 13 14 15 17 19 7 9 13 14 15 17 19 18 20 16 20 12 16 18 18 20 16 20 12 16 18 1 1 2 1 5 7 10 1 1 2 1 5 7 10 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 164.9557 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.8152 171.9631 165.9658 171.6141 173.8456 172.9954 179.5186 175.5757 174.5026 183.8929 176.7758 178.9127 177.7168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 6 17 19 6 17 19 6 17 19 8 13 8 13 8 13 7 9 7 9 7 9 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 21 -84.9116 140.3464 41.4229 156.7002 21.9583 -76.9653 36.3252 -98.4167 162.6597 25.3605 -86.1546 -109.5623 138.9226 145.7336 34.2185 87.2326 -12.7978 -142.6287 117.3408 -27.6682 -127.6987 82.322 -6.7227 -21.1181 -110.1628 -84.771 18.0169 11.8734 114.6612 -143.8033 -35.7637 -53.3938 54.6459 122.3255 29.3461 18.0257 -74.9538 -21.2616 -114.008 81.7038 -11.0426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00103 0.00202 0.00243 0.00316 0.00355 0.00411 0.00486 0.00572 0.00651 0.00768 0.00776 0.00848 0.00906 0.01028 0.01036 0.01165 0.01192 0.01361 0.01380 0.01454 0.01553 0.01619 0.01724 0.01856 0.01991 0.02041 0.02770 0.02902 0.03704 0.04844 0.05321 0.06095 0.06613 0.06770 0.07347 0.07743 0.08140 0.16071 0.18021 0.19123 0.24805 0.25723 0.34608 0.38187 0.41989 0.42788 0.43809 0.44907 0.45860 0.46552 0.47219 0.49544 0.49788 0.52698 0.52790 0.62470 Angle between quadratic step and forces= 62.76 degrees. 1 2 0.00084033 0.00000046 0.00000042 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.70951 2.69685 2.67350 2.73275 1.82246 3.40213 3.50200 3.55817 1.85041 1.82367 3.44914 1.85693 1.83532 1.85165 3.51098 1.85233 1.85184 3.47643 3.53800 1.85521 1.85008 1.83428 1.87593 1.88007 1.95465 1.90277 1.89128 1.95699 1.95452 2.00605 2.10410 2.01973 1.85749 1.47743 1.79316 1.67799 1.73064 1.56657 1.60154 1.81834 1.90332 1.82814 1.71831 1.74171 1.79830 1.61463 1.60740 1.79389 1.62424 2.87902 2.92893 3.00132 2.89665 2.99523 3.03418 3.01934 3.13319 3.06437 3.04565 3.20954 3.08532 3.12262 3.10174 -1.48199 2.44951 0.72297 2.73493 0.38324 -1.34330 0.63399 -1.71770 2.83895 0.44262 -1.50368 -1.91222 2.42466 2.54353 0.59723 1.52250 -0.22336 -2.48934 2.04798 -0.48290 -2.22876 1.43679 -0.11733 -0.36858 -1.92270 -1.47953 0.31445 0.20723 2.00122 -2.50984 -0.62419 -0.93190 0.95375 2.13498 0.51219 0.31461 -1.30819 -0.37109 -1.98981 1.42600 -0.19273 -0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00010 -0.00016 -0.00003 0.00022 0.00020 0.00024 -0.00002 -0.00002 0.00123 -0.00009 -0.00003 0.00005 -0.00095 -0.00008 0.00003 0.00058 -0.00134 -0.00002 -0.00003 -0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00003 0.00008 0.00035 -0.00006 0.00019 -0.00134 -0.00049 0.00141 0.00001 -0.00037 0.00031 0.00117 0.00027 0.00005 0.00214 0.00000 -0.00101 -0.00100 -0.00012 -0.00021 0.00064 0.00001 0.00058 -0.00004 -0.00049 -0.00013 -0.00004 0.00018 0.00004 -0.00042 0.00059 0.00000 0.00019 0.00030 -0.00017 -0.00004 -0.00083 -0.00110 0.00060 -0.00128 -0.00100 0.00071 -0.00118 -0.00107 0.00063 -0.00126 0.00082 -0.00111 0.00186 -0.00007 0.00170 -0.00023 0.00034 0.00138 0.00084 0.00188 -0.00024 0.00080 0.00042 -0.00081 0.00043 -0.00081 -0.00031 -0.00031 -0.00067 -0.00068 0.00040 0.00041 0.00094 0.00095 -0.00014 0.00016 -0.00012 0.00018 0.00020 -0.00046 0.00001 -0.00064 0.00007 0.00002 -0.00010 -0.00016 -0.00003 0.00022 0.00020 0.00024 -0.00002 -0.00002 0.00123 -0.00009 -0.00003 0.00005 -0.00095 -0.00008 0.00003 0.00058 -0.00134 -0.00002 -0.00003 -0.00001 -0.00009 -0.00001 -0.00001 0.00000 0.00003 0.00008 0.00035 -0.00006 0.00019 -0.00134 -0.00049 0.00141 0.00001 -0.00037 0.00031 0.00117 0.00027 0.00005 0.00214 0.00000 -0.00101 -0.00100 -0.00012 -0.00021 0.00064 0.00001 0.00058 -0.00004 -0.00049 -0.00013 -0.00004 0.00018 0.00004 -0.00042 0.00059 0.00000 0.00019 0.00030 -0.00017 -0.00004 -0.00083 -0.00110 0.00060 -0.00128 -0.00100 0.00071 -0.00118 -0.00107 0.00063 -0.00126 0.00082 -0.00111 0.00186 -0.00007 0.00170 -0.00023 0.00034 0.00138 0.00084 0.00188 -0.00024 0.00080 0.00042 -0.00081 0.00043 -0.00081 -0.00031 -0.00031 -0.00067 -0.00068 0.00040 0.00041 0.00094 0.00095 -0.00014 0.00016 -0.00012 0.00018 0.00020 -0.00046 0.00001 -0.00064 2.70958 2.69687 2.67341 2.73260 1.82244 3.40234 3.50220 3.55841 1.85038 1.82365 3.45037 1.85684 1.83529 1.85170 3.51003 1.85226 1.85186 3.47701 3.53666 1.85519 1.85006 1.83427 1.87584 1.88005 1.95464 1.90277 1.89131 1.95707 1.95488 2.00600 2.10429 2.01839 1.85701 1.47884 1.79316 1.67762 1.73094 1.56773 1.60181 1.81839 1.90545 1.82814 1.71730 1.74071 1.79818 1.61442 1.60804 1.79390 1.62483 2.87898 2.92843 3.00120 2.89661 2.99541 3.03422 3.01892 3.13378 3.06438 3.04584 3.20984 3.08515 3.12258 3.10091 -1.48309 2.45011 0.72168 2.73393 0.38395 -1.34448 0.63292 -1.71706 2.83769 0.44344 -1.50479 -1.91036 2.42459 2.54523 0.59700 1.52284 -0.22198 -2.48850 2.04986 -0.48314 -2.22796 1.43721 -0.11815 -0.36815 -1.92351 -1.47984 0.31415 0.20655 2.00054 -2.50944 -0.62378 -0.93096 0.95470 2.13485 0.51235 0.31449 -1.30801 -0.37088 -1.99027 1.42601 -0.19337 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.003029 0.000840 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.197257e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.6377235401 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) -0.0225437549 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433813 0.000000 1.427110 2.306926 0.000000 1.414758 2.300471 2.313917 0.000000 1.446111 2.387481 2.329839 2.373606 0.000000 2.016324 2.802007 3.154685 2.470761 0.964405 0.000000 3.997440 4.224743 4.020584 5.322151 3.132351 3.743130 0.000000 3.731023 4.999710 3.184435 4.309786 3.197457 3.790515 3.967853 0.000000 3.613867 3.051260 3.857191 4.965043 3.384168 3.962033 2.213174 5.338581 0.000000 3.756769 3.761667 2.841633 5.011776 4.091047 5.030653 3.302592 4.363051 2.990223 0.000000 2.940839 3.155922 1.890380 4.118614 3.437033 4.384850 3.430330 3.773622 3.178484 0.971207 0.000000 4.607660 5.118914 4.036705 5.869961 3.997471 4.793909 1.882902 3.284196 3.542544 2.830002 3.061413 0.000000 4.158264 4.917775 3.621177 5.299416 3.450715 4.216028 2.119088 2.339800 3.880905 3.173887 3.101318 0.980212 0.000000 3.647368 3.337932 3.078681 4.977177 3.938787 4.809810 3.019147 4.863621 2.146037 0.979851 1.524167 3.107116 3.522774 0.000000 4.201108 4.580821 3.472416 5.501841 3.892252 4.782874 2.149199 3.472793 3.158982 1.857930 2.186609 0.979950 1.546555 2.234170 0.000000 3.639399 4.805030 3.352452 4.391951 2.778286 3.329292 3.206667 0.965044 4.774677 4.297649 3.811564 2.810734 1.839650 4.641414 3.170816 0.000000 2.743701 3.910737 2.728730 3.536383 1.800328 2.382929 2.957675 1.541870 4.183066 4.060557 3.473925 3.061341 2.208847 4.254313 3.237550 0.981734 0.000000 3.750038 3.796688 4.105278 5.032570 2.826908 3.270028 0.979192 4.442403 1.825206 3.761913 3.790893 2.839908 2.949880 3.278039 2.980632 3.650572 3.170950 0.000000 2.872340 3.112741 3.385166 4.097556 1.853179 2.318437 1.532885 3.872710 2.108667 3.716550 3.493715 3.067385 2.893384 3.323112 3.118944 3.134650 2.460352 0.979021 0.000000 3.711541 2.868014 3.855343 5.005891 3.853535 4.464301 3.092803 5.836039 0.982644 2.831359 3.058173 4.134486 4.503345 1.872229 3.550959 5.396497 4.776353 2.791540 2.934859 0.000000 2.951732 1.936602 3.265453 4.155429 3.333185 3.904134 3.449770 5.607351 1.526380 2.983806 2.906760 4.482378 4.660733 2.154434 3.871416 5.243268 4.507647 3.055598 2.880761 0.970662 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:1.6874,.0966,.0397;1.7626,-1.3168,-.1892;1.0295,.2939,1.2907;3.0105,.5889,.1319;.9253,.7718,-.9872;1.4667,.9876,-1.7556;-2.1101,.0303,-1.207;-.4664,3.0556,.7653;-1.1072,-1.9339,-1.0222;-1.4046,-1.0714,1.8255;-.572,-.572,1.7995;-2.851,.8412,.3224;-2.1965,1.5672,.2494;-1.2863,-1.7263,1.1063;-2.4208,.1888,.9138;-.8146,2.7371,-.0765;-.1486,2.089,-.3932;-1.5074,-.3671,-1.8685;-.6402,.0268,-1.6419;-.766,-2.6471,-.4386;.1682,-2.407,-.3298; 0.9690754 0.7109840 0.5750480 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= 2.26D-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 -783.148611784195 -783.148611784 1 7.806522883843e+02 -3.215402110061e+03 9.799777099614e+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= 3.26D+01 1.23D+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= 1.94D+00 1.62D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.39D-02 1.90D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.16D-04 8.80D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.18D-07 5.37D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.48D-10 1.82D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.05D-13 7.32D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.78D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 367 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.584 -0.300 86.183 -1.391 0.377 83.526 81.142 0.230 80.203 -1.226 0.817 78.384 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3527.900S Wed Jun 28 09:03:43 2023 -24.64075 -24.63695 -24.63500 -19.12161 -19.11809 -19.11599 -19.11497 -19.11153 -19.10853 -6.85007 -1.19151 -1.14948 -1.14561 -1.01794 -1.01201 -1.00472 -0.99871 -0.99793 -0.98557 -0.57145 -0.53567 -0.52646 -0.52342 -0.51907 -0.51739 -0.51230 -0.49365 -0.48848 -0.43404 -0.42091 -0.41313 -0.40731 -0.40391 -0.39989 -0.39624 -0.39330 -0.37969 -0.37642 -0.36368 -0.35117 -0.32121 -0.31803 -0.31611 -0.31582 -0.31206 -0.30809 -0.00152 0.02878 0.03011 0.03382 0.07876 0.08439 0.09144 0.09965 0.11724 0.13254 0.13643 0.14235 0.15159 0.15239 0.16107 0.16389 0.17706 0.18415 0.19248 0.19975 0.20554 0.21187 0.21838 0.22929 0.23366 0.24364 0.25031 0.25270 0.25890 0.25966 0.27012 0.27336 0.27567 0.27772 0.28312 0.28528 0.29218 0.30437 0.30907 0.31461 0.31955 0.33765 0.34383 0.36357 0.39004 0.39950 0.40925 0.43570 0.44922 0.47022 0.47394 0.49259 0.50987 0.51225 0.52103 0.52997 0.53446 0.55119 0.55796 0.57008 0.58172 0.58907 0.59664 0.62790 0.63740 0.65472 0.66952 0.67374 0.69649 0.76675 0.94153 0.95850 0.96588 0.97622 0.99503 0.99866 1.02185 1.02589 1.03550 1.05255 1.06109 1.06266 1.06933 1.08337 1.09977 1.10604 1.12137 1.13322 1.15268 1.18762 1.22657 1.25901 1.27016 1.28702 1.30010 1.31200 1.33263 1.35579 1.35773 1.36051 1.36534 1.37039 1.38588 1.39209 1.40088 1.41624 1.42718 1.43123 1.43578 1.45086 1.45430 1.46071 1.48154 1.49638 1.50126 1.51373 1.52577 1.54848 1.57115 1.58779 1.61712 1.64633 1.67336 1.69468 1.71100 1.75401 1.76979 1.79191 1.79740 1.82683 1.98037 2.03466 2.04367 2.06387 2.11663 2.16121 2.20976 2.23007 2.25379 2.29019 2.30469 2.31725 2.36881 2.37913 2.39086 2.44213 2.48374 2.60489 2.63776 2.68646 2.69416 2.70673 2.72656 2.73075 2.74832 2.76161 2.78917 2.82422 3.07279 3.09451 3.09795 3.11844 3.12290 3.13393 3.14921 3.14978 3.15156 3.16372 3.18781 3.20651 3.22566 3.31529 3.33602 3.35664 3.38723 3.39344 3.52693 3.66496 3.70950 3.73453 3.75963 3.79118 3.80714 3.81132 3.81902 3.83727 3.84387 3.85207 3.87532 3.89801 3.91151 3.92372 3.93805 3.94367 3.95592 3.96052 3.97952 4.10003 4.21892 4.23764 4.35577 4.65142 4.66014 5.02376 5.02945 5.04401 5.05945 5.08244 5.09853 5.31927 5.36652 5.38341 5.42665 5.45748 5.48675 5.57510 5.67791 5.68821 5.70288 5.74815 5.77165 6.31062 6.32631 6.34213 6.38715 6.42722 6.45035 6.47362 6.61272 6.64077 14.54588 49.90184 49.90636 49.91874 49.93318 49.95108 49.97367 66.83083 66.85100 66.85487 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 1.054869 -0.495190 -0.513644 -0.445652 -0.860426 0.339749 0.369843 0.308367 0.389812 -0.725533 0.318873 -0.811556 0.407102 0.374398 0.401920 -0.724856 0.409935 -0.785981 0.395981 -0.731672 0.323661 -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 1.054869 -0.495190 -0.513644 -0.445652 -0.520677 -0.032262 -0.002533 -0.006554 -0.020157 -0.018198 -1.00000 1.26815023e+00 1.45088366e+00 -3.60480310e-01 8.55840877e+01 -3.00433633e-01 8.61832473e+01 -1.39114389e+00 3.76797043e-01 8.35255094e+01 -11.7404 -0.0011 -0.0006 0.0009 5.2372 12.2208 45.5542 53.7472 57.5191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.5815,-.1188,-.0663;-1.4982,-1.5476,.0195;-.9419,.2759,-1.2795;-2.9511,.2296,-.1326;-.9071,.5302,1.0361;-1.4744,.6056,1.8124;2.1911,.1137,1.235;.2294,3.1201,-.4553;1.4173,-1.9215,.8379;1.6341,-.7483,-1.9041;.7503,-.3502,-1.8433;2.8456,1.1522,-.1927;2.113,1.7897,-.0594;1.5858,-1.4815,-1.2558;2.4957,.5189,-.8535;.6059,2.7591,.3566;.0152,2.0121,.5954;1.6327,-.4132,1.8429;.7282,-.0977,1.6412;1.1626,-2.6057,.1802;.208,-2.4617,.0793; 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/ CONF1 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 46 671.6377235401 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) -0.0225437549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433813 0.000000 1.427110 2.306926 0.000000 1.414758 2.300471 2.313917 0.000000 1.446111 2.387481 2.329839 2.373606 0.000000 2.016324 2.802007 3.154685 2.470761 0.964405 0.000000 3.997440 4.224743 4.020584 5.322151 3.132351 3.743130 0.000000 3.731023 4.999710 3.184435 4.309786 3.197457 3.790515 3.967853 0.000000 3.613867 3.051260 3.857191 4.965043 3.384168 3.962033 2.213174 5.338581 0.000000 3.756769 3.761667 2.841633 5.011776 4.091047 5.030653 3.302592 4.363051 2.990223 0.000000 2.940839 3.155922 1.890380 4.118614 3.437033 4.384850 3.430330 3.773622 3.178484 0.971207 0.000000 4.607660 5.118914 4.036705 5.869961 3.997471 4.793909 1.882902 3.284196 3.542544 2.830002 3.061413 0.000000 4.158264 4.917775 3.621177 5.299416 3.450715 4.216028 2.119088 2.339800 3.880905 3.173887 3.101318 0.980212 0.000000 3.647368 3.337932 3.078681 4.977177 3.938787 4.809810 3.019147 4.863621 2.146037 0.979851 1.524167 3.107116 3.522774 0.000000 4.201108 4.580821 3.472416 5.501841 3.892252 4.782874 2.149199 3.472793 3.158982 1.857930 2.186609 0.979950 1.546555 2.234170 0.000000 3.639399 4.805030 3.352452 4.391951 2.778286 3.329292 3.206667 0.965044 4.774677 4.297649 3.811564 2.810734 1.839650 4.641414 3.170816 0.000000 2.743701 3.910737 2.728730 3.536383 1.800328 2.382929 2.957675 1.541870 4.183066 4.060557 3.473925 3.061341 2.208847 4.254313 3.237550 0.981734 0.000000 3.750038 3.796688 4.105278 5.032570 2.826908 3.270028 0.979192 4.442403 1.825206 3.761913 3.790893 2.839908 2.949880 3.278039 2.980632 3.650572 3.170950 0.000000 2.872340 3.112741 3.385166 4.097556 1.853179 2.318437 1.532885 3.872710 2.108667 3.716550 3.493715 3.067385 2.893384 3.323112 3.118944 3.134650 2.460352 0.979021 0.000000 3.711541 2.868014 3.855343 5.005891 3.853535 4.464301 3.092803 5.836039 0.982644 2.831359 3.058173 4.134486 4.503345 1.872229 3.550959 5.396497 4.776353 2.791540 2.934859 0.000000 2.951732 1.936602 3.265453 4.155429 3.333185 3.904134 3.449770 5.607351 1.526380 2.983806 2.906760 4.482378 4.660733 2.154434 3.871416 5.243268 4.507647 3.055598 2.880761 0.970662 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:1.6874,.0966,.0397;1.7626,-1.3168,-.1892;1.0295,.2939,1.2907;3.0105,.5889,.1319;.9253,.7718,-.9872;1.4667,.9876,-1.7556;-2.1101,.0303,-1.207;-.4664,3.0556,.7653;-1.1072,-1.9339,-1.0222;-1.4046,-1.0714,1.8255;-.572,-.572,1.7995;-2.851,.8412,.3224;-2.1965,1.5672,.2494;-1.2863,-1.7263,1.1063;-2.4208,.1888,.9138;-.8146,2.7371,-.0765;-.1486,2.089,-.3932;-1.5074,-.3671,-1.8685;-.6402,.0268,-1.6419;-.766,-2.6471,-.4386;.1682,-2.407,-.3298; 0.9690754 0.7109840 0.5750480 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= 2.26D-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 -783.148611784209 -783.148611784 1 7.806522820308e+02 -3.215402107476e+03 9.799777137300e+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. PT67.100S Wed Jun 28 09:03:52 2023 -24.64075 -24.63695 -24.63499 -19.12161 -19.11809 -19.11599 -19.11497 -19.11153 -19.10853 -6.85007 -1.19151 -1.14948 -1.14561 -1.01794 -1.01201 -1.00472 -0.99871 -0.99793 -0.98557 -0.57145 -0.53567 -0.52646 -0.52342 -0.51907 -0.51739 -0.51230 -0.49365 -0.48848 -0.43403 -0.42091 -0.41313 -0.40731 -0.40391 -0.39989 -0.39624 -0.39330 -0.37969 -0.37642 -0.36368 -0.35117 -0.32121 -0.31803 -0.31611 -0.31582 -0.31206 -0.30809 -0.00152 0.02878 0.03011 0.03382 0.07876 0.08439 0.09144 0.09965 0.11724 0.13254 0.13643 0.14235 0.15159 0.15239 0.16107 0.16389 0.17706 0.18415 0.19248 0.19975 0.20554 0.21187 0.21838 0.22929 0.23366 0.24364 0.25031 0.25270 0.25890 0.25966 0.27012 0.27336 0.27567 0.27772 0.28312 0.28528 0.29218 0.30437 0.30907 0.31461 0.31955 0.33765 0.34383 0.36357 0.39004 0.39950 0.40925 0.43570 0.44922 0.47022 0.47394 0.49259 0.50987 0.51225 0.52103 0.52997 0.53446 0.55119 0.55796 0.57008 0.58172 0.58907 0.59664 0.62790 0.63740 0.65472 0.66952 0.67374 0.69649 0.76675 0.94153 0.95850 0.96588 0.97622 0.99503 0.99866 1.02185 1.02589 1.03550 1.05255 1.06109 1.06266 1.06933 1.08337 1.09977 1.10604 1.12137 1.13322 1.15268 1.18762 1.22657 1.25901 1.27016 1.28702 1.30010 1.31200 1.33263 1.35579 1.35773 1.36051 1.36534 1.37039 1.38588 1.39209 1.40088 1.41624 1.42718 1.43123 1.43578 1.45086 1.45430 1.46071 1.48154 1.49638 1.50126 1.51373 1.52577 1.54848 1.57115 1.58779 1.61712 1.64633 1.67336 1.69468 1.71100 1.75401 1.76979 1.79191 1.79740 1.82683 1.98037 2.03466 2.04367 2.06387 2.11663 2.16121 2.20976 2.23007 2.25379 2.29019 2.30469 2.31725 2.36881 2.37913 2.39086 2.44213 2.48374 2.60489 2.63776 2.68646 2.69416 2.70673 2.72656 2.73075 2.74832 2.76161 2.78917 2.82422 3.07279 3.09451 3.09795 3.11844 3.12290 3.13393 3.14921 3.14978 3.15156 3.16372 3.18781 3.20651 3.22566 3.31529 3.33602 3.35664 3.38723 3.39344 3.52693 3.66496 3.70950 3.73453 3.75963 3.79118 3.80714 3.81132 3.81902 3.83727 3.84387 3.85207 3.87532 3.89801 3.91151 3.92372 3.93805 3.94367 3.95592 3.96052 3.97952 4.10003 4.21892 4.23764 4.35577 4.65142 4.66015 5.02376 5.02945 5.04401 5.05945 5.08244 5.09853 5.31927 5.36652 5.38341 5.42665 5.45748 5.48675 5.57510 5.67791 5.68821 5.70288 5.74815 5.77165 6.31062 6.32631 6.34213 6.38715 6.42722 6.45035 6.47362 6.61272 6.64077 14.54588 49.90184 49.90636 49.91874 49.93318 49.95108 49.97367 66.83083 66.85100 66.85487 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 1.054869 -0.495190 -0.513644 -0.445652 -0.860426 0.339749 0.369843 0.308367 0.389812 -0.725533 0.318874 -0.811555 0.407102 0.374398 0.401920 -0.724856 0.409935 -0.785981 0.395981 -0.731672 0.323661 -1.00000 3.2233 3.6878 -0.9162 4.9829 -100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066 -15.9208 4.3705 11.5503 1.4317 -5.5188 2.0066 27.4961 34.8033 -3.5010 28.2610 -13.3556 -12.6631 34.4170 20.4720 19.9005 -8.6222 -1533.9953 -1014.3155 -523.8662 39.8109 6.9317 -11.5068 38.3203 -25.0213 10.5672 -384.3356 -305.4051 -218.4921 -9.0280 -10.9557 -15.6195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486118 RMSD=1.349e-09 Dipole=-1.4260443,1.2565036,0.4804272 Quadrupole=-11.3544706,3.2709444,8.0835262,-2.2944597,-4.2915718,-2.4967308 PG=C01 [X(B1F3H11O6)] 0 -1.5814622635 -0.1187563883 -0.0663048388 0 -1.4982471231 -1.5475804764 0.0194604644 0 -0.9419488599 0.2758953918 -1.2795303655 0 -2.9510581168 0.2296079939 -0.1325572164 0 -0.9070793571 0.5301510676 1.0361310887 0 -1.474388048 0.6055916888 1.8123700097 0 2.1910833879 0.1136677978 1.2350049093 0 0.2294059423 3.120060469 -0.4553456967 0 1.417335743 -1.9214562765 0.8378609239 0 1.6340577752 -0.7483176134 -1.9040745829 0 0.7503055999 -0.3501509394 -1.843338006 0 2.845629143 1.1522380615 -0.1926725317 0 2.1130001741 1.7896617812 -0.0593983235 0 1.5857529168 -1.4814994197 -1.2558312949 0 2.4956575397 0.518939161 -0.853546281 0 0.6058629851 2.759084119 0.3566188404 0 0.0151969563 2.012149086 0.59537275 0 1.6327437617 -0.4131742783 1.842879775 0 0.7281734317 -0.097661623 1.6411709331 0 1.1625791307 -2.6057211114 0.1802368974 0 0.2079839626 -2.4617045547 0.0792858021 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:-1.5815,-.1188,-.0663;-1.4982,-1.5476,.0195;-.9419,.2759,-1.2795;-2.9511,.2296,-.1326;-.9071,.5302,1.0361;-1.4744,.6056,1.8124;2.1911,.1137,1.235;.2294,3.1201,-.4553;1.4173,-1.9215,.8379;1.6341,-.7483,-1.9041;.7503,-.3502,-1.8433;2.8456,1.1522,-.1927;2.113,1.7897,-.0594;1.5858,-1.4815,-1.2558;2.4957,.5189,-.8535;.6059,2.7591,.3566;.0152,2.0121,.5954;1.6327,-.4132,1.8429;.7282,-.0977,1.6412;1.1626,-2.6057,.1802;.208,-2.4617,.0793; 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/ CONF1 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 46 671.6377235401 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) -0.0225437549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433813 0.000000 1.427110 2.306926 0.000000 1.414758 2.300471 2.313917 0.000000 1.446111 2.387481 2.329839 2.373606 0.000000 2.016324 2.802007 3.154685 2.470761 0.964405 0.000000 3.997440 4.224743 4.020584 5.322151 3.132351 3.743130 0.000000 3.731023 4.999710 3.184435 4.309786 3.197457 3.790515 3.967853 0.000000 3.613867 3.051260 3.857191 4.965043 3.384168 3.962033 2.213174 5.338581 0.000000 3.756769 3.761667 2.841633 5.011776 4.091047 5.030653 3.302592 4.363051 2.990223 0.000000 2.940839 3.155922 1.890380 4.118614 3.437033 4.384850 3.430330 3.773622 3.178484 0.971207 0.000000 4.607660 5.118914 4.036705 5.869961 3.997471 4.793909 1.882902 3.284196 3.542544 2.830002 3.061413 0.000000 4.158264 4.917775 3.621177 5.299416 3.450715 4.216028 2.119088 2.339800 3.880905 3.173887 3.101318 0.980212 0.000000 3.647368 3.337932 3.078681 4.977177 3.938787 4.809810 3.019147 4.863621 2.146037 0.979851 1.524167 3.107116 3.522774 0.000000 4.201108 4.580821 3.472416 5.501841 3.892252 4.782874 2.149199 3.472793 3.158982 1.857930 2.186609 0.979950 1.546555 2.234170 0.000000 3.639399 4.805030 3.352452 4.391951 2.778286 3.329292 3.206667 0.965044 4.774677 4.297649 3.811564 2.810734 1.839650 4.641414 3.170816 0.000000 2.743701 3.910737 2.728730 3.536383 1.800328 2.382929 2.957675 1.541870 4.183066 4.060557 3.473925 3.061341 2.208847 4.254313 3.237550 0.981734 0.000000 3.750038 3.796688 4.105278 5.032570 2.826908 3.270028 0.979192 4.442403 1.825206 3.761913 3.790893 2.839908 2.949880 3.278039 2.980632 3.650572 3.170950 0.000000 2.872340 3.112741 3.385166 4.097556 1.853179 2.318437 1.532885 3.872710 2.108667 3.716550 3.493715 3.067385 2.893384 3.323112 3.118944 3.134650 2.460352 0.979021 0.000000 3.711541 2.868014 3.855343 5.005891 3.853535 4.464301 3.092803 5.836039 0.982644 2.831359 3.058173 4.134486 4.503345 1.872229 3.550959 5.396497 4.776353 2.791540 2.934859 0.000000 2.951732 1.936602 3.265453 4.155429 3.333185 3.904134 3.449770 5.607351 1.526380 2.983806 2.906760 4.482378 4.660733 2.154434 3.871416 5.243268 4.507647 3.055598 2.880761 0.970662 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:1.6874,.0966,.0397;1.7626,-1.3168,-.1892;1.0295,.2939,1.2907;3.0105,.5889,.1319;.9253,.7718,-.9872;1.4667,.9876,-1.7556;-2.1101,.0303,-1.207;-.4664,3.0556,.7653;-1.1072,-1.9339,-1.0222;-1.4046,-1.0714,1.8255;-.572,-.572,1.7995;-2.851,.8412,.3224;-2.1965,1.5672,.2494;-1.2863,-1.7263,1.1063;-2.4208,.1888,.9138;-.8146,2.7371,-.0765;-.1486,2.089,-.3932;-1.5074,-.3671,-1.8685;-.6402,.0268,-1.6419;-.766,-2.6471,-.4386;.1682,-2.407,-.3298; 0.9690754 0.7109840 0.5750480 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= 2.26D-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 -783.148611784209 -783.148611784 1 7.806522820308e+02 -3.215402107476e+03 9.799777137300e+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. PT1063.300S Wed Jun 28 09:06:23 2023 -24.64075 -24.63695 -24.63499 -19.12161 -19.11809 -19.11599 -19.11497 -19.11153 -19.10853 -6.85007 -1.19151 -1.14948 -1.14561 -1.01794 -1.01201 -1.00472 -0.99871 -0.99793 -0.98557 -0.57145 -0.53567 -0.52646 -0.52342 -0.51907 -0.51739 -0.51230 -0.49365 -0.48848 -0.43403 -0.42091 -0.41313 -0.40731 -0.40391 -0.39989 -0.39624 -0.39330 -0.37969 -0.37642 -0.36368 -0.35117 -0.32121 -0.31803 -0.31611 -0.31582 -0.31206 -0.30809 -0.00152 0.02878 0.03011 0.03382 0.07876 0.08439 0.09144 0.09965 0.11724 0.13254 0.13643 0.14235 0.15159 0.15239 0.16107 0.16389 0.17706 0.18415 0.19248 0.19975 0.20554 0.21187 0.21838 0.22929 0.23366 0.24364 0.25031 0.25270 0.25890 0.25966 0.27012 0.27336 0.27567 0.27772 0.28312 0.28528 0.29218 0.30437 0.30907 0.31461 0.31955 0.33765 0.34383 0.36357 0.39004 0.39950 0.40925 0.43570 0.44922 0.47022 0.47394 0.49259 0.50987 0.51225 0.52103 0.52997 0.53446 0.55119 0.55796 0.57008 0.58172 0.58907 0.59664 0.62790 0.63740 0.65472 0.66952 0.67374 0.69649 0.76675 0.94153 0.95850 0.96588 0.97622 0.99503 0.99866 1.02185 1.02589 1.03550 1.05255 1.06109 1.06266 1.06933 1.08337 1.09977 1.10604 1.12137 1.13322 1.15268 1.18762 1.22657 1.25901 1.27016 1.28702 1.30010 1.31200 1.33263 1.35579 1.35773 1.36051 1.36534 1.37039 1.38588 1.39209 1.40088 1.41624 1.42718 1.43123 1.43578 1.45086 1.45430 1.46071 1.48154 1.49638 1.50126 1.51373 1.52577 1.54848 1.57115 1.58779 1.61712 1.64633 1.67336 1.69468 1.71100 1.75401 1.76979 1.79191 1.79740 1.82683 1.98037 2.03466 2.04367 2.06387 2.11663 2.16121 2.20976 2.23007 2.25379 2.29019 2.30469 2.31725 2.36881 2.37913 2.39086 2.44213 2.48374 2.60489 2.63776 2.68646 2.69416 2.70673 2.72656 2.73075 2.74832 2.76161 2.78917 2.82422 3.07279 3.09451 3.09795 3.11844 3.12290 3.13393 3.14921 3.14978 3.15156 3.16372 3.18781 3.20651 3.22566 3.31529 3.33602 3.35664 3.38723 3.39344 3.52693 3.66496 3.70950 3.73453 3.75963 3.79118 3.80714 3.81132 3.81902 3.83727 3.84387 3.85207 3.87532 3.89801 3.91151 3.92372 3.93805 3.94367 3.95592 3.96052 3.97952 4.10003 4.21892 4.23764 4.35577 4.65142 4.66015 5.02376 5.02945 5.04401 5.05945 5.08244 5.09853 5.31927 5.36652 5.38341 5.42665 5.45748 5.48675 5.57510 5.67791 5.68821 5.70288 5.74815 5.77165 6.31062 6.32631 6.34213 6.38715 6.42722 6.45035 6.47362 6.61272 6.64077 14.54588 49.90184 49.90636 49.91874 49.93318 49.95108 49.97367 66.83083 66.85100 66.85487 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 1.054869 -0.495190 -0.513644 -0.445652 -0.860426 0.339749 0.369843 0.308367 0.389812 -0.725533 0.318874 -0.811555 0.407102 0.374398 0.401920 -0.724856 0.409935 -0.785981 0.395981 -0.731672 0.323661 -1.00000 3.2233 3.6878 -0.9162 4.9829 -100.7402 -80.4489 -73.2691 1.4317 -5.5188 2.0066 -15.9208 4.3705 11.5503 1.4317 -5.5188 2.0066 27.4961 34.8033 -3.5010 28.2610 -13.3556 -12.6631 34.4170 20.4720 19.9005 -8.6222 -1533.9953 -1014.3155 -523.8662 39.8109 6.9317 -11.5068 38.3203 -25.0213 10.5672 -384.3356 -305.4051 -218.4921 -9.0280 -10.9557 -15.6195 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1486118 RMSD=1.349e-09 Dipole=-1.4260443,1.2565036,0.4804272 Quadrupole=-11.3544706,3.2709444,8.0835262,-2.2944597,-4.2915718,-2.4967308 PG=C01 [X(B1F3H11O6)] 0 -1.5814622635 -0.1187563883 -0.0663048388 0 -1.4982471231 -1.5475804764 0.0194604644 0 -0.9419488599 0.2758953918 -1.2795303655 0 -2.9510581168 0.2296079939 -0.1325572164 0 -0.9070793571 0.5301510676 1.0361310887 0 -1.474388048 0.6055916888 1.8123700097 0 2.1910833879 0.1136677978 1.2350049093 0 0.2294059423 3.120060469 -0.4553456967 0 1.417335743 -1.9214562765 0.8378609239 0 1.6340577752 -0.7483176134 -1.9040745829 0 0.7503055999 -0.3501509394 -1.843338006 0 2.845629143 1.1522380615 -0.1926725317 0 2.1130001741 1.7896617812 -0.0593983235 0 1.5857529168 -1.4814994197 -1.2558312949 0 2.4956575397 0.518939161 -0.853546281 0 0.6058629851 2.759084119 0.3566188404 0 0.0151969563 2.012149086 0.59537275 0 1.6327437617 -0.4131742783 1.842879775 0 0.7281734317 -0.097661623 1.6411709331 0 1.1625791307 -2.6057211114 0.1802368974 0 0.2079839626 -2.4617045547 0.0792858021 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:-1.5815,-.1188,-.0663;-1.4982,-1.5476,.0195;-.9419,.2759,-1.2795;-2.9511,.2296,-.1326;-.9071,.5302,1.0361;-1.4744,.6056,1.8124;2.1911,.1137,1.235;.2294,3.1201,-.4553;1.4173,-1.9215,.8379;1.6341,-.7483,-1.9041;.7503,-.3502,-1.8433;2.8456,1.1522,-.1927;2.113,1.7897,-.0594;1.5858,-1.4815,-1.2558;2.4957,.5189,-.8535;.6059,2.7591,.3566;.0152,2.0121,.5954;1.6327,-.4132,1.8429;.7282,-.0977,1.6412;1.1626,-2.6057,.1802;.208,-2.4617,.0793; 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/ CONF1 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 46 671.6377235401 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) -0.0225437549 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433813 0.000000 1.427110 2.306926 0.000000 1.414758 2.300471 2.313917 0.000000 1.446111 2.387481 2.329839 2.373606 0.000000 2.016324 2.802007 3.154685 2.470761 0.964405 0.000000 3.997440 4.224743 4.020584 5.322151 3.132351 3.743130 0.000000 3.731023 4.999710 3.184435 4.309786 3.197457 3.790515 3.967853 0.000000 3.613867 3.051260 3.857191 4.965043 3.384168 3.962033 2.213174 5.338581 0.000000 3.756769 3.761667 2.841633 5.011776 4.091047 5.030653 3.302592 4.363051 2.990223 0.000000 2.940839 3.155922 1.890380 4.118614 3.437033 4.384850 3.430330 3.773622 3.178484 0.971207 0.000000 4.607660 5.118914 4.036705 5.869961 3.997471 4.793909 1.882902 3.284196 3.542544 2.830002 3.061413 0.000000 4.158264 4.917775 3.621177 5.299416 3.450715 4.216028 2.119088 2.339800 3.880905 3.173887 3.101318 0.980212 0.000000 3.647368 3.337932 3.078681 4.977177 3.938787 4.809810 3.019147 4.863621 2.146037 0.979851 1.524167 3.107116 3.522774 0.000000 4.201108 4.580821 3.472416 5.501841 3.892252 4.782874 2.149199 3.472793 3.158982 1.857930 2.186609 0.979950 1.546555 2.234170 0.000000 3.639399 4.805030 3.352452 4.391951 2.778286 3.329292 3.206667 0.965044 4.774677 4.297649 3.811564 2.810734 1.839650 4.641414 3.170816 0.000000 2.743701 3.910737 2.728730 3.536383 1.800328 2.382929 2.957675 1.541870 4.183066 4.060557 3.473925 3.061341 2.208847 4.254313 3.237550 0.981734 0.000000 3.750038 3.796688 4.105278 5.032570 2.826908 3.270028 0.979192 4.442403 1.825206 3.761913 3.790893 2.839908 2.949880 3.278039 2.980632 3.650572 3.170950 0.000000 2.872340 3.112741 3.385166 4.097556 1.853179 2.318437 1.532885 3.872710 2.108667 3.716550 3.493715 3.067385 2.893384 3.323112 3.118944 3.134650 2.460352 0.979021 0.000000 3.711541 2.868014 3.855343 5.005891 3.853535 4.464301 3.092803 5.836039 0.982644 2.831359 3.058173 4.134486 4.503345 1.872229 3.550959 5.396497 4.776353 2.791540 2.934859 0.000000 2.951732 1.936602 3.265453 4.155429 3.333185 3.904134 3.449770 5.607351 1.526380 2.983806 2.906760 4.482378 4.660733 2.154434 3.871416 5.243268 4.507647 3.055598 2.880761 0.970662 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:1.6874,.0966,.0397;1.7626,-1.3168,-.1892;1.0295,.2939,1.2907;3.0105,.5889,.1319;.9253,.7718,-.9872;1.4667,.9876,-1.7556;-2.1101,.0303,-1.207;-.4664,3.0556,.7653;-1.1072,-1.9339,-1.0222;-1.4046,-1.0714,1.8255;-.572,-.572,1.7995;-2.851,.8412,.3224;-2.1965,1.5672,.2494;-1.2863,-1.7263,1.1063;-2.4208,.1888,.9138;-.8146,2.7371,-.0765;-.1486,2.089,-.3932;-1.5074,-.3671,-1.8685;-.6402,.0268,-1.6419;-.766,-2.6471,-.4386;.1682,-2.407,-.3298; 0.9690754 0.7109840 0.5750480 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= 5.41D-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 -783.152845275302 -783.185920130615 -0.033074855313 -783.186084194409 -0.000164063795 -783.186238537925 -0.000154343516 -783.186247274970 -0.000008737045 -783.186248153832 -0.000000878862 -783.186248175243 -0.000000021411 -783.186248186551 -0.000000011308 -783.186248186551 0.000000000001 -783.186248187 9 7.805388162639e+02 -3.215744799104e+03 9.803962347224e+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. PT1299.300S Wed Jun 28 09:09:06 2023 -24.63882 -24.63501 -24.63315 -19.12129 -19.11612 -19.11554 -19.11458 -19.11109 -19.10820 -6.83990 -1.18776 -1.14649 -1.14264 -1.01637 -1.01047 -1.00300 -0.99684 -0.99636 -0.98404 -0.56807 -0.53381 -0.52445 -0.52166 -0.51754 -0.51591 -0.51009 -0.49082 -0.48558 -0.43277 -0.42008 -0.41216 -0.40721 -0.40352 -0.39933 -0.39587 -0.39303 -0.37904 -0.37569 -0.36281 -0.35004 -0.32113 -0.31798 -0.31606 -0.31562 -0.31200 -0.30812 -0.00203 0.02829 0.02935 0.03322 0.07746 0.08242 0.08945 0.09744 0.11399 0.13038 0.13352 0.13948 0.14691 0.14970 0.15748 0.16119 0.16936 0.18111 0.18470 0.19552 0.20296 0.20610 0.21486 0.22110 0.22592 0.23758 0.24260 0.24348 0.25089 0.25282 0.26007 0.26503 0.26923 0.27060 0.27311 0.27506 0.28147 0.28939 0.29501 0.30210 0.30326 0.32351 0.33383 0.35578 0.37533 0.38083 0.39432 0.40845 0.42194 0.42800 0.43739 0.44577 0.46136 0.47013 0.48192 0.49377 0.50101 0.50437 0.51394 0.52982 0.53545 0.54424 0.55919 0.56591 0.57298 0.57867 0.58629 0.59530 0.61204 0.62010 0.63233 0.64088 0.65598 0.66012 0.66854 0.68207 0.69352 0.71898 0.73002 0.74033 0.74632 0.76106 0.76791 0.78236 0.80019 0.80917 0.83617 0.84173 0.86011 0.88429 0.89923 0.90907 0.91454 0.92825 0.93730 0.94113 0.96644 0.97391 0.98346 0.99465 1.00353 1.00985 1.01431 1.02145 1.02643 1.02902 1.04354 1.04879 1.06364 1.06503 1.08227 1.09179 1.09400 1.10153 1.10627 1.13070 1.13844 1.15300 1.15608 1.16155 1.17453 1.18275 1.18316 1.19955 1.21506 1.22752 1.23286 1.23525 1.26303 1.28084 1.28750 1.29319 1.30541 1.31306 1.32933 1.33657 1.33989 1.35323 1.35984 1.36818 1.38144 1.39022 1.39614 1.41940 1.42596 1.44106 1.46191 1.46925 1.47898 1.48716 1.49910 1.50409 1.52376 1.54135 1.55643 1.55799 1.56801 1.58992 1.60056 1.63086 1.64696 1.65956 1.67060 1.69376 1.71295 1.72962 1.73941 1.75158 1.76518 1.77502 1.80341 1.82425 1.84929 1.90966 1.93471 1.96403 1.97760 1.99983 2.01332 2.04113 2.06637 2.07777 2.15849 2.17729 2.18564 2.20681 2.22083 2.22171 2.26084 2.26421 2.30664 2.32476 2.33132 2.42813 2.51245 2.53286 2.58870 2.67281 2.70375 2.71703 2.74579 2.76019 2.77463 2.78166 2.78821 2.80377 2.85017 2.86095 2.86994 2.90316 2.92675 2.99316 3.08710 3.12833 3.14596 3.18210 3.20388 3.21746 3.23526 3.24762 3.27523 3.28255 3.31898 3.32141 3.34569 3.35951 3.37272 3.38661 3.43432 3.44587 3.45429 3.47271 3.48304 3.49349 3.50312 3.51682 3.55812 3.56879 3.58285 3.59100 3.59933 3.62492 3.63962 3.81245 3.82037 3.92406 3.93243 3.93819 3.95683 4.00440 4.04394 4.08585 4.10734 4.12161 4.15746 4.17085 4.17826 4.19964 4.22635 4.22907 4.24519 4.27989 4.32223 4.35014 4.35608 4.36443 4.41054 4.63408 4.65579 4.66644 4.66791 4.68644 4.69913 4.70651 4.71690 4.73423 4.74879 4.75820 4.76850 4.77506 4.80357 4.81909 4.84153 4.86537 4.88457 4.90374 4.90559 4.91863 4.92691 4.95424 4.97774 5.01670 5.02137 5.02611 5.03721 5.04646 5.05395 5.08283 5.10757 5.13259 5.15361 5.17789 5.19923 5.21073 5.22572 5.24062 5.24646 5.25292 5.27770 5.28420 5.30710 5.31721 5.32777 5.34998 5.36040 5.36471 5.37389 5.39530 5.41394 5.42724 5.42997 5.44343 5.46781 5.48091 5.49241 5.53239 5.57994 5.59846 5.60531 5.61836 5.62398 5.63141 5.64057 5.64320 5.67677 5.69224 5.72029 5.76353 5.78470 5.80844 5.82462 5.86494 5.88925 5.89930 5.91593 5.98091 6.10925 6.42278 6.45196 6.49251 6.50701 6.54115 6.58176 6.65430 6.65931 6.66119 6.66454 6.67883 6.71623 6.72459 6.75277 6.79946 6.86007 6.87621 6.90298 6.94383 6.97529 6.97948 7.00403 7.01328 7.02124 7.02979 7.06916 7.08135 7.09111 7.10748 7.11537 7.13623 7.15264 7.22646 7.33932 7.36522 7.39349 7.41972 7.43482 7.65526 8.04893 8.07169 14.36841 14.37467 14.38047 14.38347 14.38523 14.38724 14.39278 14.39344 14.40335 14.41174 14.43682 14.44600 14.45300 14.46282 14.47182 14.49245 14.54368 14.57816 14.66293 14.68195 14.69522 14.70823 14.71212 14.73261 14.99883 15.08077 15.08757 15.09538 15.09907 15.10119 15.99391 19.34290 19.35106 19.36669 19.37144 19.37898 19.40103 19.40826 19.41306 19.44181 19.46594 19.52168 19.56854 19.58548 19.63102 19.65125 50.03399 50.04899 50.05632 50.06750 50.07365 50.19050 66.99137 67.06551 67.07454 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 1.333523 -0.527136 -0.488413 -0.601407 -0.951862 0.306278 0.388384 0.286673 0.411121 -0.743672 0.333226 -0.883049 0.453854 0.382774 0.419755 -0.770923 0.470565 -0.846551 0.457068 -0.773726 0.343518 -1.00000 2.8721 3.5478 -0.9384 4.6601 -99.1710 -79.4281 -72.5139 1.4769 -5.3345 1.8764 -15.4667 4.2763 11.1904 1.4769 -5.3345 1.8764 23.5547 33.2297 -3.5395 26.1676 -13.2602 -12.4596 32.9053 19.7838 19.2686 -8.2526 -1513.0380 -998.8838 -516.8299 37.3058 6.7752 -10.9823 36.8837 -24.3127 10.1515 -379.9119 -301.7080 -217.4193 -9.4581 -10.1686 -13.6554 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-191 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1862482 RMSD=7.168e-09 Dipole=-1.2825974,1.2165971,0.4860637 Quadrupole=-11.0161323,3.1741353,7.841997,-2.2952964,-4.1618178,-2.3678645 PG=C01 [X(B1F3H11O6)] 0 -1.5814622635 -0.1187563883 -0.0663048388 0 -1.4982471231 -1.5475804764 0.0194604644 0 -0.9419488599 0.2758953918 -1.2795303655 0 -2.9510581168 0.2296079939 -0.1325572164 0 -0.9070793571 0.5301510676 1.0361310887 0 -1.474388048 0.6055916888 1.8123700097 0 2.1910833879 0.1136677978 1.2350049093 0 0.2294059423 3.120060469 -0.4553456967 0 1.417335743 -1.9214562765 0.8378609239 0 1.6340577752 -0.7483176134 -1.9040745829 0 0.7503055999 -0.3501509394 -1.843338006 0 2.845629143 1.1522380615 -0.1926725317 0 2.1130001741 1.7896617812 -0.0593983235 0 1.5857529168 -1.4814994197 -1.2558312949 0 2.4956575397 0.518939161 -0.853546281 0 0.6058629851 2.759084119 0.3566188404 0 0.0151969563 2.012149086 0.59537275 0 1.6327437617 -0.4131742783 1.842879775 0 0.7281734317 -0.097661623 1.6411709331 0 1.1625791307 -2.6057211114 0.1802368974 0 0.2079839626 -2.4617045547 0.0792858021