Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization basicity/ CONF10 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0043,-.5535,-.8156;-.6329,.5136,-.1545;1.0774,-.0926,-1.5591;.48,-1.4716,.1491;-1.0093,-1.1732,-1.6806;-2.2805,-1.4091,-1.2324;3.0396,1.59,-.454;3.5227,-1.1221,1.2094;.218,2.2694,.785;-2.9933,-1.1984,2.0774;3.0311,1.6948,.5109;2.1513,2.2141,.7509;-3.2734,-1.5682,-.8467;-3.8969,-1.0839,-1.4088;2.9495,.7202,.9237;-3.3098,-1.1476,.0983;.9104,2.86,1.112;.8147,3.6694,.5949;2.7923,-.5611,1.498;1.9979,-.9472,1.0913;-3.2692,-.5232,1.4457;-2.5289,.0957,1.4128;-.6781,-1.9387,-2.1655; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141981/Gau-18110.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141981/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 -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 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4039 1.3911 1.4171 1.4636 1.8619 1.3683 0.9649 1.0771 0.9705 0.9652 0.9671 0.965 1.0494 1.0616 1.4448 0.9692 1.0349 1.4129 1.4856 0.9652 0.9724 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 110.3678 108.9588 107.0169 108.2222 110.9998 111.2651 116.1463 121.1565 113.4048 110.2865 106.7433 106.7497 107.5116 108.1527 107.4197 107.6905 104.9155 105.0706 109.0319 108.749 105.2124 106.3187 107.9099 104.5699 105.0438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 11 11 13 4 5 11 11 13 4 6 12 15 16 20 6 12 15 16 20 13 17 19 21 19 13 17 19 21 19 22 1 1 1 9 22 1 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.8633 179.0895 176.32 173.8034 179.8391 177.5915 182.1605 180.1279 185.6011 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 6 23 6 23 6 23 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -74.2441 45.791 167.9976 -43.8067 -178.4883 -164.2947 61.0238 75.1204 -59.5611 -111.1586 2.4242 120.2909 4.7917 -103.8186 140.6821 59.6635 -52.5488 -53.9684 -166.1806 58.6293 -54.4556 172.549 59.4641 -89.6117 20.8801 154.6885 -94.8198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 673.8107406173 23 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= 298 RedAO= T EigKep= 2.54D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 55 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.00149 0.00275 0.00408 0.00845 0.01001 0.01337 0.01631 0.01861 0.02395 0.02652 0.03175 0.03409 0.03610 0.03925 0.04623 0.04770 0.05169 0.05490 0.05854 0.06209 0.06308 0.06831 0.07157 0.07805 0.08553 0.09800 0.10634 0.10934 0.11399 0.11734 0.12724 0.13223 0.13845 0.14226 0.15039 0.15575 0.15767 0.16170 0.17944 0.19215 0.20181 0.23133 0.26629 0.31961 0.33879 0.36957 0.38302 0.40585 0.42229 0.43155 0.46571 0.52617 0.53080 0.53877 0.54140 0.54381 0.54437 0.54916 0.55448 0.59098 0.79464 3.44425 -1.65091345e-05 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 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 2.71430 2.64863 2.70097 2.73984 3.37668 2.71514 1.82544 1.99725 1.83413 1.82706 1.84222 1.82728 1.97361 1.97913 2.78545 1.83431 1.95401 2.76730 2.85616 1.82720 1.84526 1.83807 1.90406 1.87288 1.87315 1.89568 1.96488 1.95048 2.05052 2.02880 1.96369 1.93061 1.88870 1.88766 1.90297 1.90169 1.84346 1.89221 1.85587 1.84597 1.93202 1.93118 1.84833 1.88401 1.95208 1.84142 1.76311 3.04010 3.13025 3.14682 2.97925 3.02182 3.15882 3.08124 3.19331 3.10780 3.13562 -1.29749 0.75866 2.93673 -0.96084 3.07097 -3.05619 0.97562 1.08797 -1.16341 -2.05431 0.01223 2.36653 0.35272 -1.65560 2.61376 1.51284 -0.49212 -0.53985 -2.54481 0.67117 -1.35513 2.72875 0.70245 -1.86194 0.06327 2.41874 -1.93924 -0.00004 0.00002 0.00006 0.00005 0.00001 0.00003 0.00004 -0.00005 -0.00003 0.00006 -0.00005 0.00004 -0.00005 -0.00002 0.00003 0.00001 0.00005 0.00006 -0.00003 0.00003 0.00010 0.00003 0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00010 -0.00007 0.00001 -0.00006 0.00005 -0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00000 -0.00007 -0.00001 0.00004 0.00002 -0.00007 0.00009 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00009 -0.00003 0.00009 -0.00002 0.00005 -0.00010 -0.00003 0.00004 -0.00007 0.00000 -0.00003 0.00006 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00010 0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00011 0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00008 0.00000 -0.00001 0.00001 -0.00010 0.00000 0.00005 0.00004 -0.00001 -0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00009 -0.00009 -0.00001 -0.00003 0.00004 -0.00003 -0.00008 -0.00003 0.00003 0.00020 0.00022 0.00021 0.00005 0.00001 0.00004 -0.00001 0.00004 -0.00000 -0.00048 -0.00047 -0.00013 -0.00014 -0.00012 -0.00014 -0.00092 -0.00089 -0.00077 -0.00073 0.00086 0.00092 0.00072 0.00077 0.00016 0.00014 0.00016 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 0.00010 0.00006 0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00006 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00011 0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00008 0.00000 -0.00001 0.00001 -0.00010 0.00000 0.00005 0.00004 -0.00001 -0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00009 -0.00009 -0.00001 -0.00003 0.00004 -0.00003 -0.00008 -0.00003 0.00003 0.00020 0.00022 0.00021 0.00005 0.00001 0.00004 -0.00001 0.00004 -0.00000 -0.00048 -0.00047 -0.00013 -0.00014 -0.00012 -0.00014 -0.00092 -0.00089 -0.00077 -0.00073 0.00086 0.00092 0.00072 0.00077 0.00016 0.00014 0.00016 0.00015 2.71429 2.64862 2.70099 2.73984 3.37678 2.71520 1.82544 1.99722 1.83413 1.82707 1.84222 1.82728 1.97360 1.97912 2.78551 1.83431 1.95403 2.76733 2.85612 1.82720 1.84527 1.83807 1.90407 1.87288 1.87315 1.89568 1.96488 1.95046 2.05042 2.02881 1.96367 1.93065 1.88868 1.88761 1.90289 1.90169 1.84345 1.89221 1.85577 1.84597 1.93208 1.93122 1.84832 1.88395 1.95206 1.84142 1.76309 3.04010 3.13016 3.14673 2.97924 3.02178 3.15886 3.08122 3.19323 3.10777 3.13565 -1.29729 0.75888 2.93694 -0.96079 3.07098 -3.05616 0.97561 1.08801 -1.16341 -2.05479 0.01177 2.36640 0.35257 -1.65573 2.61363 1.51192 -0.49300 -0.54062 -2.54554 0.67204 -1.35421 2.72947 0.70322 -1.86178 0.06341 2.41890 -1.93909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000042 0.001704 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.464558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4363 1.4016 1.4293 1.4499 1.7869 1.4368 0.966 1.0569 0.9706 0.9668 0.9749 0.967 1.0444 1.0473 1.474 0.9707 1.034 1.4644 1.5114 0.9669 0.9765 0.9727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.0947 107.3084 107.3234 108.6145 112.5794 111.7541 117.4864 116.2417 112.511 110.616 108.2145 108.1548 109.0323 108.9587 105.6226 108.4155 106.3335 105.7661 110.6967 110.6484 105.9016 107.9458 111.8457 105.5056 101.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 11 11 13 4 5 11 11 13 6 12 15 16 20 6 12 15 16 13 17 19 21 19 13 17 19 21 22 1 1 1 9 22 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.1851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 179.3504 180.2996 170.6985 173.1373 180.9871 176.5423 182.9634 178.0637 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 4 4 4 5 5 5 5 5 5 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 20 20 20 6 23 6 23 6 23 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -74.3408 43.468 168.2622 -55.0521 175.9537 -175.1068 55.8989 62.336 -66.6583 -117.7033 0.701 135.5922 20.2091 -94.8592 149.7577 86.6796 -28.1962 -30.931 -145.8067 38.4553 -77.6432 156.3459 40.2475 -106.6811 3.6252 138.5834 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0205771585 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0043,-.5535,-.8156;-.6329,.5136,-.1545;1.0774,-.0926,-1.5591;.48,-1.4716,.1491;-1.0093,-1.1732,-1.6806;-2.2805,-1.4091,-1.2324;3.0395,1.59,-.454;3.5227,-1.1221,1.2094;.218,2.2694,.785;-2.9933,-1.1984,2.0774;3.0311,1.6948,.5109;2.1513,2.2141,.7509;-3.2734,-1.5682,-.8467;-3.8969,-1.0839,-1.4088;2.9495,.7202,.9237;-3.3098,-1.1475,.0982;.9104,2.86,1.112;.8147,3.6694,.5949;2.7923,-.5611,1.498;1.9979,-.9472,1.0913;-3.2692,-.5232,1.4456;-2.5289,.0957,1.4128;-.6781,-1.9387,-2.1655; 0.000000 1.403888 0.000000 1.391108 2.294672 0.000000 1.417116 2.296046 2.275149 0.000000 1.463591 2.305568 2.352988 2.377979 0.000000 2.467106 2.751919 3.621435 3.087526 1.368308 0.000000 3.740404 3.838682 2.811212 4.035881 5.053034 6.156570 0.000000 4.106596 4.669600 3.834635 3.241028 5.375292 6.302515 3.218094 0.000000 3.252713 2.165542 3.436943 3.803697 4.408681 4.882995 3.155598 4.754348 0.000000 4.209445 3.671992 5.569293 3.982072 4.249576 3.392275 7.111820 6.573966 4.899797 0.000000 4.003523 3.906794 3.361082 4.082267 5.417801 6.394215 0.970542 2.943608 2.884248 6.864221 0.000000 3.841908 3.385764 3.436636 4.091418 5.232114 6.058193 1.621757 3.636141 1.934410 6.314379 1.049432 0.000000 3.423090 3.432933 4.649098 3.884478 2.444901 1.077076 7.069798 7.114320 5.438673 2.960627 7.227502 6.803334 0.000000 3.973100 3.844337 5.074322 4.662079 2.901735 1.658250 7.495089 7.868117 5.743681 3.603221 7.707387 7.219566 0.969160 0.000000 3.656879 3.746868 3.214062 3.391510 5.102883 6.044457 1.631795 1.950499 3.143302 6.350458 1.061580 1.702556 6.862620 7.454457 0.000000 3.480527 3.160493 4.806931 3.803969 2.908064 1.702531 6.936357 6.922278 4.959043 2.004944 6.961011 6.445917 1.034939 1.618628 6.583935 0.000000 4.025496 3.080860 3.985088 4.458187 5.267864 5.822675 2.932295 4.763529 0.967074 5.713274 2.493268 1.444795 6.399201 6.709661 2.961771 5.907470 0.000000 4.526919 3.551945 4.342966 5.171104 5.652882 6.221768 3.220785 5.537974 1.533686 6.355624 2.969530 1.982039 6.798761 6.986302 3.655508 6.360892 0.965181 0.000000 3.629599 3.951941 3.536442 2.827553 4.992993 5.822979 2.915253 0.965159 3.891940 5.849310 2.473990 2.944637 6.580596 7.312194 1.412899 6.287940 3.923604 4.756385 0.000000 2.792883 3.256854 2.932969 1.861879 4.096021 4.890524 3.148081 1.539358 3.688960 5.093831 2.895624 3.183287 5.650465 6.404510 1.927153 5.403460 3.959557 4.791553 0.972399 0.000000 3.971594 3.253479 5.301535 4.078858 3.911842 2.989072 6.919104 6.822313 4.516094 0.964962 6.744365 6.112023 2.519267 2.975956 6.363176 1.485587 5.387599 5.914354 6.061791 5.295957 0.000000 3.429430 2.495159 4.676854 3.620373 3.672634 3.053483 6.060132 6.176247 3.558686 1.527099 5.855235 5.179741 2.903151 3.350338 5.535484 1.970706 4.422730 4.961835 5.362213 4.656456 0.965477 0.000000 2.048166 3.171754 2.618656 2.629975 0.964873 1.928404 5.403916 5.450098 5.216965 4.889836 5.841537 5.810055 2.934695 3.415297 5.456437 3.560385 6.024401 6.426438 5.230922 4.330195 4.664543 4.513209 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3629,-.8246,-.3737;-.3757,.5691,-.5426;.6635,-1.3934,-1.1207;-.1329,-1.1207,.9929;-1.668,-1.3212,-.8121;-2.8246,-.6833,-.4549;3.3015,-.4281,-1.0104;2.9229,-1.5757,1.9722;1.2669,1.9676,-.7308;-2.7959,1.6665,1.9916;3.5062,.2015,-.3007;2.9712,1.0793,-.5118;-3.7115,-.1469,-.1622;-4.1721,.1368,-.9663;3.1089,-.2072,.5949;-3.4068,.7038,.3424;2.1854,2.27,-.7404;2.3383,2.5797,-1.6417;2.5474,-.7051,1.792;1.6067,-.8665,1.606;-2.8794,1.8943,1.0576;-1.9697,1.9896,.7486;-1.768,-2.2757,-.7127; 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0.000000 1.436347 0.000000 1.401592 2.311859 0.000000 1.429294 2.308148 2.299182 0.000000 1.449858 2.324945 2.372143 2.383493 0.000000 2.451247 2.798363 3.679781 2.944834 1.436790 0.000000 4.276962 4.399239 3.334584 4.415002 5.605521 6.717555 0.000000 4.154171 4.692704 3.950752 3.215772 5.407132 6.159675 3.251745 0.000000 2.793836 1.813995 2.799196 3.538683 3.909936 4.585881 3.366150 4.727888 0.000000 4.023029 3.367206 5.329326 3.718289 4.290737 3.467418 7.031945 5.984092 4.600119 0.000000 4.148582 4.044033 3.496544 4.161078 5.560725 6.515484 0.970580 3.004979 2.938141 6.381521 0.000000 3.756259 3.362306 3.226354 4.037286 5.125543 6.019153 1.632933 3.690568 1.982734 5.871275 1.044390 0.000000 3.349471 3.427755 4.657955 3.620714 2.490464 1.056898 7.546246 6.792945 5.207145 3.050400 7.249085 6.723728 0.000000 4.000684 3.957148 5.220610 4.484052 2.977479 1.651016 8.188335 7.677860 5.653084 3.667229 7.918670 7.314156 0.970676 0.000000 3.730016 3.801162 3.284285 3.423517 5.165670 6.040029 1.634729 2.019345 3.143511 5.811258 1.047311 1.703229 6.735445 7.488901 0.000000 3.335080 3.045951 4.709458 3.508306 2.892245 1.665784 7.274201 6.529591 4.734615 2.075335 6.857713 6.287328 1.034019 1.626517 6.353156 0.000000 3.650131 2.775807 3.412182 4.274919 4.829609 5.556035 2.992674 4.848597 0.974860 5.348137 2.517311 1.473997 6.173783 6.619160 3.003866 5.668323 0.000000 4.070835 3.269144 3.631829 4.910625 5.103059 5.924833 3.244203 5.559073 1.548386 6.081795 3.017099 2.028544 6.597553 6.941136 3.674083 6.176169 0.966911 0.000000 3.610402 3.915318 3.555413 2.758794 4.954494 5.637873 2.983182 0.966840 3.889696 5.221168 2.510940 3.004880 6.233915 7.095369 1.464390 5.869936 4.032276 4.813963 0.000000 2.755584 3.226345 2.918616 1.786860 4.037029 4.692158 3.348862 1.551004 3.604757 4.579288 2.963642 3.209243 5.305766 6.175037 1.994771 5.008255 3.978283 4.739423 0.976472 0.000000 3.632837 2.839116 4.939936 3.680699 3.754624 2.912667 6.888465 6.238978 4.158763 0.966953 6.304128 5.679353 2.536998 3.018070 5.846056 1.511413 4.977782 5.602920 5.444782 4.744447 0.000000 2.907430 1.940171 4.123441 3.083445 3.311458 2.843311 5.945820 5.546149 3.198443 1.544000 5.372995 4.721391 2.828022 3.374104 4.970430 1.947408 4.027951 4.668164 4.711985 4.037901 0.972665 0.000000 2.026727 3.188793 2.595320 2.672014 0.965979 1.993704 5.878384 5.501752 4.666523 5.030486 5.951946 5.649531 2.997287 3.469890 5.508085 3.586975 5.535099 5.777051 5.210006 4.287797 4.581926 4.193232 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4164,-.6647,-.5707;-.4025,.7656,-.439;.6725,-1.0632,-1.3581;-.2575,-1.2139,.7393;-1.6909,-1.0319,-1.1563;-2.8635,-.5659,-.4693;3.8485,-.35,-.6344;2.6388,-1.8729,1.9716;1.141,1.6421,-.8131;-2.2899,1.5096,2.2484;3.5769,.258,.0718;2.9515,.9833,-.3445;-3.6601,-.1584,.0932;-4.3198,.2107,-.5158;3.0385,-.2892,.7842;-3.2479,.6179,.6378;2.0377,2.0227,-.8519;2.2075,2.2002,-1.787;2.2728,-.9916,1.8161;1.3687,-1.1337,1.4754;-2.4339,1.6988,1.3112;-1.5688,1.573,.8846;-1.7559,-1.9786,-1.3367; 1.2031735 0.5026046 0.4792641 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -3.16372695e-01 4.32903487e-01 -5.04531603e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.006587100 -0.002934243 -0.003409477 -0.003033824 0.007405803 0.005827596 0.008622690 0.004412857 -0.005444418 0.002807911 -0.004677265 0.006660865 -0.000246574 -0.001449868 -0.002238589 0.001091249 0.000721361 0.001071100 0.001041960 -0.000022780 -0.000500730 0.002276442 -0.001644142 0.000155108 -0.003185480 -0.003621576 -0.001404124 -0.000034517 -0.001955199 0.002529591 -0.001359207 -0.000114067 -0.000624979 0.002963222 -0.001130880 -0.000487900 -0.001775246 -0.000240362 -0.000394075 -0.001151805 -0.000234144 -0.000595324 0.000412949 0.002270892 -0.000324876 0.000116052 -0.000659073 -0.001496691 -0.000579492 0.000706078 0.001549176 -0.000440731 0.002815062 -0.000780087 0.000102454 -0.000716437 0.001687428 -0.003500670 -0.001657002 -0.001510526 -0.001440144 0.000188597 0.000568888 0.002577770 0.002783876 -0.000746239 0.001322091 -0.000247489 -0.000091719 0.008622690 0.002669075 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018064824854 -784.018070552237 -0.000005727383 -784.018070583522 -0.000000031286 -784.018070604503 -0.000000020980 -784.018070606142 -0.000000001639 -784.018070606155 -0.000000000013 -784.018070606 6 7.814109030145e+02 -3.216613137130e+03 9.656306497374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT42750.200S Wed Jun 28 22:33:40 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.997321 -0.470384 -0.420418 -0.456957 -0.830969 0.588888 0.350856 0.344231 0.360577 0.329341 -0.597682 0.541737 -0.640881 0.361784 0.543710 0.537818 -0.647120 0.345249 -0.664108 0.360795 -0.605555 0.336562 0.335206 1.00000 -24.66191 -24.65387 -24.64730 -19.19590 -19.19495 -19.15301 -19.15273 -19.15264 -19.13880 -6.86726 -1.20995 -1.16879 -1.16178 -1.09722 -1.09637 -1.04194 -1.03983 -1.03671 -1.02418 -0.59607 -0.59332 -0.59135 -0.58633 -0.58199 -0.56001 -0.55884 -0.55206 -0.53680 -0.50978 -0.50735 -0.45503 -0.44301 -0.44097 -0.43041 -0.42769 -0.41503 -0.40943 -0.40896 -0.40146 -0.39794 -0.38079 -0.37219 -0.35299 -0.35182 -0.34943 -0.33977 -0.01071 0.01019 0.02086 0.02537 0.06018 0.07126 0.07573 0.08971 0.11019 0.11356 0.12236 0.13028 0.13316 0.14185 0.14803 0.15081 0.15655 0.16203 0.16654 0.17029 0.17814 0.18554 0.18906 0.19878 0.20482 0.21549 0.21625 0.22150 0.22295 0.23280 0.23908 0.24291 0.24990 0.26322 0.26909 0.27254 0.27944 0.28067 0.29328 0.30338 0.30716 0.31792 0.32738 0.33573 0.34489 0.34845 0.36273 0.37891 0.38401 0.40806 0.40966 0.43332 0.45310 0.46860 0.47946 0.48385 0.49098 0.50274 0.50531 0.51456 0.51999 0.52631 0.52983 0.54077 0.55968 0.56401 0.59265 0.60093 0.60955 0.62977 0.64130 0.64716 0.68599 0.75085 0.89144 0.90774 0.92130 0.93092 0.93590 0.95583 0.96938 0.97464 0.98227 0.98886 1.01173 1.02598 1.03811 1.04361 1.06309 1.07278 1.08506 1.10750 1.11958 1.15744 1.16030 1.18278 1.20796 1.21887 1.24857 1.26728 1.28568 1.30524 1.31941 1.32814 1.34483 1.35625 1.37602 1.38237 1.39040 1.39780 1.40974 1.42014 1.43134 1.44085 1.44327 1.46255 1.46683 1.48013 1.48776 1.50892 1.53259 1.56638 1.57528 1.60787 1.62749 1.63635 1.64540 1.65804 1.71292 1.71596 1.73025 1.75501 1.79581 1.80555 1.83802 1.85928 1.90411 1.93255 1.94224 1.97142 1.99881 2.00668 2.01626 2.04138 2.05847 2.10888 2.14651 2.18436 2.20130 2.23293 2.26226 2.28955 2.33169 2.37217 2.38253 2.41182 2.49072 2.55572 2.56901 2.58739 2.60688 2.61762 2.65233 2.69390 2.70683 2.71973 2.74730 2.75442 2.81132 2.82172 3.08636 3.09937 3.12117 3.14098 3.14483 3.17760 3.19512 3.20473 3.21455 3.25252 3.25468 3.28118 3.28268 3.28693 3.29211 3.31455 3.47274 3.50684 3.52021 3.66263 3.67540 3.68640 3.77049 3.79492 3.80082 3.81449 3.81694 3.82897 3.83461 3.84260 3.84553 3.85738 3.86252 3.87421 3.89940 3.90929 3.91984 3.94092 3.95947 4.08497 4.21172 4.22971 4.35742 4.64095 4.65163 4.93695 4.95476 4.96878 5.01603 5.09500 5.10776 5.25948 5.31892 5.35067 5.37743 5.51940 5.59914 5.62093 5.63008 5.65306 5.65497 5.77205 5.79016 6.30126 6.33273 6.35736 6.41860 6.45617 6.50891 6.57631 6.62457 6.66972 14.52979 49.83268 49.84187 49.87526 49.88165 49.90139 49.93576 66.81974 66.83775 66.84553 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.944593 -0.471686 -0.395702 -0.440772 -0.765344 0.544577 0.357803 0.343368 0.350823 0.334575 -0.597040 0.549122 -0.584332 0.369327 0.556719 0.524586 -0.670508 0.338868 -0.681678 0.351358 -0.638699 0.345738 0.334304 1.00000 -1.00273255e-01 -5.15768309e-01 -3.82526443e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2549 -1.3110 -0.9723 1.6519 -0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949 33.7038 -17.9043 -15.7995 -6.3695 -4.0404 -4.7949 -33.3933 -34.6366 8.2832 15.7755 -24.8829 -42.3414 0.0080 12.8172 -6.6928 -34.5987 -978.1614 -525.0608 -390.8719 -150.5032 7.9070 7.4953 -37.6637 -75.8933 -17.8945 -345.6271 -277.3565 -98.2953 -44.1649 27.1625 -8.3369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0180706 6.867E-9 5.56E-5 20.4041326,-4.8031011,-15.6010315,12.4768243,4.1367625,-1.2308978 C01 [X(B1F3H13O6)] 0.1259532 -0.2205003 -0.5982588 0.000083161 0.000229737 0.000018907 -0.000032180 -0.000077607 -0.000001460 0.000020561 0.000009659 -0.000015978 -0.000035686 -0.000127390 0.000008584 -0.000070335 -0.000072050 -0.000009616 -0.000058010 0.000023712 0.000061220 -0.000036107 -0.000003818 0.000024137 0.000022739 -0.000062594 -0.000015773 0.000057122 0.000016884 -0.000013969 0.000019258 -0.000043571 0.000019654 0.000030517 0.000016426 -0.000097449 0.000031408 -0.000081013 0.000076343 0.000039549 -0.000030920 -0.000079220 0.000007108 -0.000004169 -0.000023451 -0.000066112 0.000109812 0.000041609 0.000006911 0.000021519 0.000063930 -0.000057126 0.000024890 0.000053079 -0.000038323 0.000024026 0.000000772 0.000061078 0.000080454 0.000058133 -0.000036371 -0.000032875 -0.000084404 -0.000029655 -0.000025040 -0.000028403 0.000011121 0.000004436 -0.000028516 0.000069372 -0.000000506 -0.000028127 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.129,-.3735,-.8666;-.7715,.6156,-.0468;.9673,.2108,-1.5157;.3506,-1.4008,.0037;-1.1225,-.8763,-1.7951;-2.3305,-1.3937,-1.2143;3.4894,1.7032,.0752;3.2948,-1.3054,1.2937;.1617,2.1135,.3728;-2.6111,-1.0554,2.2252;3.013,1.6629,.9198;2.0971,2.1506,.8016;-3.1871,-1.7287,-.6937;-3.9804,-1.4162,-1.1576;2.8369,.656,1.1475;-3.1478,-1.2694,.2319;.7749,2.7949,.7043;.7824,3.4907,.0329;2.5526,-.7303,1.5244;1.7978,-1.0392,.9875;-2.8865,-.4832,1.496;-2.0913,.0166,1.243;-.7525,-1.5057,-2.4277; Gaussian 16 GINC-DEPAZ16 LAMSABHI Optimization basicity/ CONF10 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.129,-.3735,-.8666;-.7715,.6156,-.0468;.9673,.2108,-1.5157;.3506,-1.4008,.0037;-1.1225,-.8763,-1.7951;-2.3305,-1.3937,-1.2143;3.4894,1.7032,.0752;3.2948,-1.3054,1.2937;.1617,2.1135,.3728;-2.6111,-1.0554,2.2252;3.013,1.6629,.9198;2.0971,2.1506,.8016;-3.1871,-1.7287,-.6937;-3.9804,-1.4162,-1.1576;2.8369,.656,1.1475;-3.1478,-1.2694,.2319;.7749,2.7949,.7043;.7824,3.4907,.0329;2.5526,-.7303,1.5244;1.7978,-1.0392,.9875;-2.8865,-.4832,1.496;-2.0913,.0166,1.243;-.7525,-1.5057,-2.4277; Optimization basicity/ CONF10 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 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/basicity/water/CONF10/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 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4363 1.4016 1.4293 1.4499 1.7869 1.4368 0.966 1.0569 0.9706 0.9668 0.9749 0.967 1.0444 1.0473 1.474 0.9707 1.034 1.4644 1.5114 0.9669 0.9765 0.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.0947 107.3084 107.3234 108.6145 112.5794 111.7541 117.4864 116.2417 112.511 110.616 108.2145 108.1548 109.0323 108.9587 105.6226 108.4155 106.3335 105.7661 110.6967 110.6484 105.9016 107.9458 111.8457 105.5056 101.0186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 11 11 13 4 5 11 11 13 4 6 12 15 16 20 6 12 15 16 20 13 17 19 21 19 13 17 19 21 19 22 1 1 1 9 22 1 1 1 9 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.1851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3504 180.2996 170.6985 173.1373 180.9871 176.5423 182.9634 178.0637 179.6578 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 2 3 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 4 4 4 5 5 5 5 5 5 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 20 20 20 6 23 6 23 6 23 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -74.3408 43.468 168.2622 -55.0521 175.9537 -175.1068 55.8989 62.336 -66.6583 -117.7033 0.701 135.5922 20.2091 -94.8592 149.7577 86.6796 -28.1962 -30.931 -145.8067 38.4553 -77.6432 156.3459 40.2475 -106.6811 3.6252 138.5834 -111.1103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00118 0.00162 0.00292 0.00330 0.00572 0.00894 0.00964 0.01045 0.01058 0.01226 0.01341 0.01692 0.01967 0.02220 0.02411 0.02449 0.02721 0.02967 0.03269 0.03445 0.03851 0.03938 0.04136 0.04334 0.04496 0.04955 0.05296 0.05993 0.06489 0.06811 0.07480 0.07656 0.08273 0.08451 0.08742 0.09034 0.09335 0.10609 0.12133 0.13759 0.15223 0.17851 0.19987 0.24075 0.26483 0.29268 0.30886 0.31758 0.33618 0.34827 0.38689 0.47611 0.48804 0.49414 0.50878 0.50909 0.52150 0.52159 0.52165 0.52372 0.70627 2.01279 Angle between quadratic step and forces= 81.07 degrees. 1 2 3 0.01743527 0.00065266 0.00000019 0.00018986 0.00000790 0.00000790 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 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 2.71430 2.64863 2.70097 2.73984 3.37668 2.71514 1.82544 1.99725 1.83413 1.82706 1.84222 1.82728 1.97361 1.97913 2.78545 1.83431 1.95401 2.76730 2.85616 1.82720 1.84526 1.83807 1.90406 1.87288 1.87315 1.89568 1.96488 1.95048 2.05052 2.02880 1.96369 1.93061 1.88870 1.88766 1.90297 1.90169 1.84346 1.89221 1.85587 1.84597 1.93202 1.93118 1.84833 1.88401 1.95208 1.84142 1.76311 3.04010 3.13025 3.14682 2.97925 3.02182 3.15882 3.08124 3.19331 3.10780 3.13562 -1.29749 0.75866 2.93673 -0.96084 3.07097 -3.05619 0.97562 1.08797 -1.16341 -2.05431 0.01223 2.36653 0.35272 -1.65560 2.61376 1.51284 -0.49212 -0.53985 -2.54481 0.67117 -1.35513 2.72875 0.70245 -1.86194 0.06327 2.41874 -1.93924 -0.00004 0.00002 0.00006 0.00005 0.00001 0.00003 0.00004 -0.00005 -0.00003 0.00006 -0.00005 0.00004 -0.00005 -0.00002 0.00003 0.00001 0.00005 0.00006 -0.00003 0.00003 0.00010 0.00003 0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00010 -0.00007 0.00001 -0.00006 0.00005 -0.00000 -0.00002 0.00004 0.00001 -0.00003 -0.00000 -0.00007 -0.00001 0.00004 0.00002 -0.00007 0.00009 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00009 -0.00003 0.00009 -0.00002 0.00005 -0.00010 -0.00003 0.00004 -0.00007 0.00000 -0.00003 0.00006 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 0.00003 -0.00000 0.00001 -0.00003 0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00003 0.00005 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 -0.00006 0.00068 0.00028 0.00157 0.00286 0.00006 -0.00116 0.00008 0.00012 -0.00015 0.00011 -0.00032 -0.00061 0.00146 0.00002 0.00087 0.00231 -0.00272 0.00003 0.00018 0.00009 0.00053 0.00004 0.00017 0.00020 0.00011 -0.00102 -0.00113 -0.00065 -0.00070 0.00136 -0.00067 -0.00318 -0.00291 -0.00044 -0.00011 0.00031 -0.00405 0.00029 0.00280 0.00098 -0.00044 -0.00325 -0.00069 -0.00002 -0.00004 0.00039 -0.00449 -0.00353 0.00020 -0.00396 0.00016 -0.00064 -0.00785 0.00056 0.00246 0.00803 0.00878 0.00837 0.00144 0.00075 0.00061 -0.00009 0.00103 0.00033 -0.01871 -0.02000 -0.00284 -0.00303 -0.00328 -0.00347 -0.04564 -0.04450 -0.03778 -0.03664 0.03883 0.04283 0.03210 0.03610 0.00406 0.00373 0.00436 0.00403 -0.00046 -0.00006 0.00068 0.00028 0.00157 0.00286 0.00006 -0.00116 0.00008 0.00012 -0.00015 0.00011 -0.00032 -0.00061 0.00146 0.00002 0.00087 0.00231 -0.00272 0.00003 0.00018 0.00009 0.00053 0.00004 0.00017 0.00020 0.00011 -0.00102 -0.00113 -0.00065 -0.00070 0.00136 -0.00071 -0.00319 -0.00292 -0.00044 -0.00011 0.00031 -0.00405 0.00029 0.00280 0.00097 -0.00045 -0.00326 -0.00069 -0.00002 -0.00004 0.00039 -0.00449 -0.00354 0.00020 -0.00396 0.00016 -0.00065 -0.00785 0.00056 0.00246 0.00803 0.00878 0.00837 0.00144 0.00075 0.00061 -0.00009 0.00103 0.00033 -0.01871 -0.02000 -0.00284 -0.00303 -0.00328 -0.00347 -0.04565 -0.04451 -0.03777 -0.03663 0.03881 0.04281 0.03212 0.03612 0.00406 0.00373 0.00436 0.00403 2.71385 2.64856 2.70165 2.74011 3.37825 2.71800 1.82550 1.99609 1.83421 1.82718 1.84207 1.82738 1.97329 1.97852 2.78691 1.83434 1.95489 2.76961 2.85344 1.82722 1.84545 1.83816 1.90459 1.87293 1.87332 1.89588 1.96499 1.94946 2.04939 2.02815 1.96299 1.93197 1.88798 1.88447 1.90005 1.90125 1.84335 1.89252 1.85182 1.84625 1.93482 1.93215 1.84788 1.88075 1.95139 1.84140 1.76307 3.04050 3.12577 3.14328 2.97945 3.01786 3.15898 3.08060 3.18546 3.10836 3.13808 -1.28946 0.76744 2.94510 -0.95940 3.07172 -3.05558 0.97553 1.08900 -1.16308 -2.07302 -0.00777 2.36370 0.34969 -1.65889 2.61029 1.46720 -0.53662 -0.57762 -2.58144 0.70998 -1.31232 2.76087 0.73857 -1.85787 0.06700 2.42310 -1.93521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000042 0.079185 0.017432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.498627e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 685.5636759618 23 23 23 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) -0.0214839348 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.436347 0.000000 1.401592 2.311859 0.000000 1.429294 2.308148 2.299182 0.000000 1.449858 2.324945 2.372143 2.383493 0.000000 2.451247 2.798363 3.679781 2.944834 1.436790 0.000000 4.276962 4.399239 3.334584 4.415002 5.605521 6.717555 0.000000 4.154171 4.692704 3.950752 3.215772 5.407132 6.159675 3.251745 0.000000 2.793836 1.813995 2.799196 3.538683 3.909936 4.585881 3.366150 4.727888 0.000000 4.023029 3.367206 5.329326 3.718289 4.290737 3.467418 7.031945 5.984092 4.600119 0.000000 4.148582 4.044033 3.496544 4.161078 5.560725 6.515484 0.970580 3.004979 2.938141 6.381521 0.000000 3.756259 3.362306 3.226354 4.037286 5.125543 6.019153 1.632933 3.690568 1.982734 5.871275 1.044390 0.000000 3.349471 3.427755 4.657955 3.620714 2.490464 1.056898 7.546246 6.792945 5.207145 3.050400 7.249085 6.723728 0.000000 4.000684 3.957148 5.220610 4.484052 2.977479 1.651016 8.188335 7.677860 5.653084 3.667229 7.918670 7.314156 0.970676 0.000000 3.730016 3.801162 3.284285 3.423517 5.165670 6.040029 1.634729 2.019345 3.143511 5.811258 1.047311 1.703229 6.735445 7.488901 0.000000 3.335080 3.045951 4.709458 3.508306 2.892245 1.665784 7.274201 6.529591 4.734615 2.075335 6.857713 6.287328 1.034019 1.626517 6.353156 0.000000 3.650131 2.775807 3.412182 4.274919 4.829609 5.556035 2.992674 4.848597 0.974860 5.348137 2.517311 1.473997 6.173783 6.619160 3.003866 5.668323 0.000000 4.070835 3.269144 3.631829 4.910625 5.103059 5.924833 3.244203 5.559073 1.548386 6.081795 3.017099 2.028544 6.597553 6.941136 3.674083 6.176169 0.966911 0.000000 3.610402 3.915318 3.555413 2.758794 4.954494 5.637873 2.983182 0.966840 3.889696 5.221168 2.510940 3.004880 6.233915 7.095369 1.464390 5.869936 4.032276 4.813963 0.000000 2.755584 3.226345 2.918616 1.786860 4.037029 4.692158 3.348862 1.551004 3.604757 4.579288 2.963642 3.209243 5.305766 6.175037 1.994771 5.008255 3.978283 4.739423 0.976472 0.000000 3.632837 2.839116 4.939936 3.680699 3.754624 2.912667 6.888465 6.238978 4.158763 0.966953 6.304128 5.679353 2.536998 3.018070 5.846056 1.511413 4.977782 5.602920 5.444782 4.744447 0.000000 2.907430 1.940171 4.123441 3.083445 3.311458 2.843311 5.945820 5.546149 3.198443 1.544000 5.372995 4.721391 2.828022 3.374104 4.970430 1.947408 4.027951 4.668164 4.711985 4.037901 0.972665 0.000000 2.026727 3.188793 2.595320 2.672014 0.965979 1.993704 5.878384 5.501752 4.666523 5.030486 5.951946 5.649531 2.997287 3.469890 5.508085 3.586975 5.535099 5.777051 5.210006 4.287797 4.581926 4.193232 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4164,-.6647,-.5707;-.4025,.7656,-.439;.6725,-1.0632,-1.3581;-.2575,-1.2139,.7393;-1.6909,-1.0319,-1.1563;-2.8635,-.5659,-.4693;3.8485,-.35,-.6344;2.6388,-1.8729,1.9716;1.141,1.6421,-.8131;-2.2899,1.5096,2.2484;3.5769,.258,.0718;2.9515,.9833,-.3445;-3.6601,-.1584,.0932;-4.3198,.2107,-.5158;3.0385,-.2892,.7842;-3.2479,.6179,.6378;2.0377,2.0227,-.8519;2.2075,2.2002,-1.787;2.2728,-.9916,1.8161;1.3687,-1.1337,1.4754;-2.4339,1.6988,1.3112;-1.5688,1.573,.8846;-1.7559,-1.9786,-1.3367; 1.2031735 0.5026046 0.4792641 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= 298 RedAO= T EigKep= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018070606160 -784.018070606 1 7.814109015115e+02 -3.216613122929e+03 9.656306370390e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 9.84D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.42D+00 1.47D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.86D-02 1.99D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.79D-05 8.31D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.07D-07 3.45D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.29D-10 1.01D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.47D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.407 -1.043 77.736 -0.943 -0.075 77.173 77.062 -1.271 73.973 -1.315 -0.132 73.993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6620.300S Wed Jun 28 22:47:55 2023 -24.66191 -24.65387 -24.64730 -19.19590 -19.19495 -19.15301 -19.15273 -19.15264 -19.13880 -6.86726 -1.20995 -1.16879 -1.16178 -1.09722 -1.09637 -1.04194 -1.03983 -1.03671 -1.02418 -0.59607 -0.59332 -0.59135 -0.58633 -0.58199 -0.56001 -0.55884 -0.55206 -0.53680 -0.50978 -0.50735 -0.45503 -0.44301 -0.44097 -0.43041 -0.42769 -0.41503 -0.40943 -0.40896 -0.40146 -0.39794 -0.38079 -0.37219 -0.35299 -0.35182 -0.34943 -0.33977 -0.01071 0.01019 0.02086 0.02537 0.06018 0.07126 0.07573 0.08971 0.11019 0.11356 0.12236 0.13028 0.13316 0.14185 0.14803 0.15081 0.15655 0.16203 0.16654 0.17029 0.17814 0.18554 0.18906 0.19878 0.20482 0.21549 0.21625 0.22150 0.22295 0.23280 0.23908 0.24291 0.24990 0.26322 0.26909 0.27254 0.27944 0.28067 0.29328 0.30338 0.30716 0.31792 0.32738 0.33573 0.34489 0.34845 0.36273 0.37891 0.38401 0.40806 0.40966 0.43332 0.45310 0.46860 0.47946 0.48385 0.49098 0.50274 0.50531 0.51456 0.51999 0.52631 0.52983 0.54077 0.55968 0.56401 0.59265 0.60093 0.60955 0.62977 0.64130 0.64716 0.68599 0.75085 0.89144 0.90774 0.92130 0.93092 0.93590 0.95583 0.96938 0.97464 0.98227 0.98886 1.01173 1.02598 1.03811 1.04361 1.06309 1.07278 1.08506 1.10750 1.11958 1.15744 1.16030 1.18278 1.20796 1.21887 1.24857 1.26728 1.28568 1.30524 1.31941 1.32814 1.34483 1.35625 1.37602 1.38237 1.39040 1.39780 1.40974 1.42014 1.43134 1.44085 1.44327 1.46255 1.46683 1.48013 1.48776 1.50892 1.53259 1.56638 1.57528 1.60787 1.62749 1.63635 1.64540 1.65804 1.71292 1.71596 1.73025 1.75501 1.79581 1.80555 1.83802 1.85928 1.90411 1.93255 1.94224 1.97142 1.99881 2.00668 2.01626 2.04138 2.05847 2.10888 2.14651 2.18436 2.20130 2.23293 2.26226 2.28955 2.33169 2.37217 2.38253 2.41182 2.49072 2.55572 2.56901 2.58739 2.60688 2.61762 2.65233 2.69390 2.70683 2.71973 2.74730 2.75442 2.81132 2.82172 3.08636 3.09937 3.12117 3.14098 3.14483 3.17760 3.19512 3.20473 3.21455 3.25252 3.25468 3.28118 3.28268 3.28693 3.29211 3.31455 3.47274 3.50684 3.52021 3.66263 3.67540 3.68640 3.77049 3.79492 3.80082 3.81449 3.81694 3.82897 3.83461 3.84260 3.84553 3.85738 3.86252 3.87421 3.89940 3.90929 3.91984 3.94092 3.95947 4.08497 4.21172 4.22971 4.35742 4.64095 4.65163 4.93695 4.95476 4.96878 5.01603 5.09500 5.10776 5.25948 5.31892 5.35067 5.37743 5.51940 5.59914 5.62093 5.63008 5.65306 5.65497 5.77205 5.79016 6.30126 6.33273 6.35736 6.41860 6.45617 6.50891 6.57631 6.62457 6.66972 14.52979 49.83268 49.84187 49.87526 49.88165 49.90139 49.93576 66.81974 66.83775 66.84553 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.944594 -0.471686 -0.395702 -0.440771 -0.765344 0.544577 0.357803 0.343368 0.350823 0.334575 -0.597040 0.549122 -0.584332 0.369327 0.556719 0.524586 -0.670508 0.338868 -0.681678 0.351358 -0.638700 0.345738 0.334304 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.944594 -0.471686 -0.395702 -0.440771 -0.431041 0.866604 0.854157 0.019183 0.013048 0.041614 1.00000 -1.00273520e-01 -5.15768417e-01 -3.82526179e-01 8.14067634e+01 -1.04315521e+00 7.77359573e+01 -9.43076289e-01 -7.53287741e-02 7.71733249e+01 -7.2365 -0.0013 -0.0008 -0.0005 13.4577 21.7066 32.4097 44.0754 47.0620 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 58 59 60 61 62 63 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0.055933 0.128790 25 0.110711e+01 0.044189 0.101750 26 0.110061e+01 0.041634 0.095865 27 0.109261e+01 0.038464 0.088567 28 0.108538e+01 0.035581 0.081929 29 0.108338e+01 0.034779 0.080083 30 0.105664e+01 0.023926 0.055092 31 0.105298e+01 0.022422 0.051628 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.161214e+07 6.207403 14.293074 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2549 -1.3110 -0.9723 1.6519 -0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949 33.7038 -17.9043 -15.7995 -6.3695 -4.0404 -4.7949 -33.3933 -34.6366 8.2832 15.7755 -24.8829 -42.3414 0.0080 12.8172 -6.6928 -34.5987 -978.1614 -525.0608 -390.8719 -150.5032 7.9069 7.4953 -37.6637 -75.8934 -17.8945 -345.6271 -277.3565 -98.2953 -44.1649 27.1625 -8.3369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0180706 1.599E-9 5.56E-5 0.1719534 0.1901238 -783.8279468 -783.8270026 -783.8932342 20.4041318,-4.8030996,-15.6010322,12.4768247,4.1367627,-1.2308981 C01 [X(B1F3H13O6)] 0.125953 -0.2205006 -0.5982587 2.3922193 0.0681882 0.0713408 0.0178093 2.2689489 -0.0008627 0.2073632 0.07637 2.3382563 -0.8387081 0.0937606 0.1964873 0.0860646 -1.0838322 -0.31936 0.2144022 -0.3205835 -0.8957927 -1.0809583 -0.2700686 0.2502657 -0.2545956 -0.7275395 0.1330839 0.2145094 0.1102247 -0.7548698 -0.8809815 0.1413949 -0.3032136 0.1770358 -0.9199972 0.2870628 -0.332146 0.2751596 -0.9700658 -1.4883348 -0.3637799 -0.0997766 -0.3806731 -0.9185823 -0.0311102 -0.1346371 -0.0757817 -1.1755835 1.5204875 0.3618308 -0.5615276 0.3743695 0.516601 -0.1815872 -0.6019609 -0.1916118 0.6188175 0.4769694 0.0430471 -0.0494763 0.0480802 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-0.000097455 0.000031416 -0.000081020 0.000076341 0.000039551 -0.000030874 -0.000079224 0.000007137 -0.000004185 -0.000023434 -0.000066113 0.000109817 0.000041605 0.000006907 0.000021496 0.000063890 -0.000057123 0.000024891 0.000053087 -0.000038322 0.000024032 0.000000764 0.000061078 0.000080456 0.000058133 -0.000036379 -0.000032877 -0.000084402 -0.000029664 -0.000025037 -0.000028389 0.000011132 0.000004442 -0.000028524 0.000069374 -0.000000511 -0.000028133 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.129,-.3735,-.8666;-.7715,.6156,-.0468;.9673,.2108,-1.5157;.3506,-1.4008,.0037;-1.1225,-.8763,-1.7951;-2.3305,-1.3937,-1.2143;3.4894,1.7032,.0752;3.2948,-1.3054,1.2937;.1617,2.1135,.3728;-2.6111,-1.0554,2.2252;3.013,1.6629,.9198;2.0971,2.1506,.8016;-3.1871,-1.7287,-.6937;-3.9804,-1.4162,-1.1576;2.8369,.656,1.1475;-3.1478,-1.2694,.2319;.7749,2.7949,.7043;.7824,3.4907,.0329;2.5526,-.7303,1.5244;1.7978,-1.0392,.9875;-2.8865,-.4832,1.496;-2.0913,.0166,1.243;-.7525,-1.5057,-2.4277; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.129,-.3735,-.8666;-.7715,.6156,-.0468;.9673,.2108,-1.5157;.3506,-1.4008,.0037;-1.1225,-.8763,-1.7951;-2.3305,-1.3937,-1.2143;3.4894,1.7032,.0752;3.2948,-1.3054,1.2937;.1617,2.1135,.3728;-2.6111,-1.0554,2.2252;3.013,1.6629,.9198;2.0971,2.1506,.8016;-3.1871,-1.7287,-.6937;-3.9804,-1.4162,-1.1576;2.8369,.656,1.1475;-3.1478,-1.2694,.2319;.7749,2.7949,.7043;.7824,3.4907,.0329;2.5526,-.7303,1.5244;1.7978,-1.0392,.9875;-2.8865,-.4832,1.496;-2.0913,.0166,1.243;-.7525,-1.5057,-2.4277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF10 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 685.5636759618 23 23 23 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) -0.0214839348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436347 0.000000 1.401592 2.311859 0.000000 1.429294 2.308148 2.299182 0.000000 1.449858 2.324945 2.372143 2.383493 0.000000 2.451247 2.798363 3.679781 2.944834 1.436790 0.000000 4.276962 4.399239 3.334584 4.415002 5.605521 6.717555 0.000000 4.154171 4.692704 3.950752 3.215772 5.407132 6.159675 3.251745 0.000000 2.793836 1.813995 2.799196 3.538683 3.909936 4.585881 3.366150 4.727888 0.000000 4.023029 3.367206 5.329326 3.718289 4.290737 3.467418 7.031945 5.984092 4.600119 0.000000 4.148582 4.044033 3.496544 4.161078 5.560725 6.515484 0.970580 3.004979 2.938141 6.381521 0.000000 3.756259 3.362306 3.226354 4.037286 5.125543 6.019153 1.632933 3.690568 1.982734 5.871275 1.044390 0.000000 3.349471 3.427755 4.657955 3.620714 2.490464 1.056898 7.546246 6.792945 5.207145 3.050400 7.249085 6.723728 0.000000 4.000684 3.957148 5.220610 4.484052 2.977479 1.651016 8.188335 7.677860 5.653084 3.667229 7.918670 7.314156 0.970676 0.000000 3.730016 3.801162 3.284285 3.423517 5.165670 6.040029 1.634729 2.019345 3.143511 5.811258 1.047311 1.703229 6.735445 7.488901 0.000000 3.335080 3.045951 4.709458 3.508306 2.892245 1.665784 7.274201 6.529591 4.734615 2.075335 6.857713 6.287328 1.034019 1.626517 6.353156 0.000000 3.650131 2.775807 3.412182 4.274919 4.829609 5.556035 2.992674 4.848597 0.974860 5.348137 2.517311 1.473997 6.173783 6.619160 3.003866 5.668323 0.000000 4.070835 3.269144 3.631829 4.910625 5.103059 5.924833 3.244203 5.559073 1.548386 6.081795 3.017099 2.028544 6.597553 6.941136 3.674083 6.176169 0.966911 0.000000 3.610402 3.915318 3.555413 2.758794 4.954494 5.637873 2.983182 0.966840 3.889696 5.221168 2.510940 3.004880 6.233915 7.095369 1.464390 5.869936 4.032276 4.813963 0.000000 2.755584 3.226345 2.918616 1.786860 4.037029 4.692158 3.348862 1.551004 3.604757 4.579288 2.963642 3.209243 5.305766 6.175037 1.994771 5.008255 3.978283 4.739423 0.976472 0.000000 3.632837 2.839116 4.939936 3.680699 3.754624 2.912667 6.888465 6.238978 4.158763 0.966953 6.304128 5.679353 2.536998 3.018070 5.846056 1.511413 4.977782 5.602920 5.444782 4.744447 0.000000 2.907430 1.940171 4.123441 3.083445 3.311458 2.843311 5.945820 5.546149 3.198443 1.544000 5.372995 4.721391 2.828022 3.374104 4.970430 1.947408 4.027951 4.668164 4.711985 4.037901 0.972665 0.000000 2.026727 3.188793 2.595320 2.672014 0.965979 1.993704 5.878384 5.501752 4.666523 5.030486 5.951946 5.649531 2.997287 3.469890 5.508085 3.586975 5.535099 5.777051 5.210006 4.287797 4.581926 4.193232 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4164,-.6647,-.5707;-.4025,.7656,-.439;.6725,-1.0632,-1.3581;-.2575,-1.2139,.7393;-1.6909,-1.0319,-1.1563;-2.8635,-.5659,-.4693;3.8485,-.35,-.6344;2.6388,-1.8729,1.9716;1.141,1.6421,-.8131;-2.2899,1.5096,2.2484;3.5769,.258,.0718;2.9515,.9833,-.3445;-3.6601,-.1584,.0932;-4.3198,.2107,-.5158;3.0385,-.2892,.7842;-3.2479,.6179,.6378;2.0377,2.0227,-.8519;2.2075,2.2002,-1.787;2.2728,-.9916,1.8161;1.3687,-1.1337,1.4754;-2.4339,1.6988,1.3112;-1.5688,1.573,.8846;-1.7559,-1.9786,-1.3367; 1.2031735 0.5026046 0.4792641 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= 298 RedAO= T EigKep= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018070606160 -784.018070606 1 7.814109031112e+02 -3.216613122699e+03 9.656306352094e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT119.200S Wed Jun 28 22:48:10 2023 -24.66191 -24.65387 -24.64730 -19.19590 -19.19495 -19.15301 -19.15273 -19.15264 -19.13880 -6.86726 -1.20995 -1.16879 -1.16178 -1.09722 -1.09637 -1.04194 -1.03983 -1.03671 -1.02418 -0.59607 -0.59332 -0.59135 -0.58633 -0.58199 -0.56001 -0.55884 -0.55206 -0.53680 -0.50978 -0.50735 -0.45503 -0.44301 -0.44097 -0.43041 -0.42769 -0.41503 -0.40943 -0.40896 -0.40146 -0.39794 -0.38079 -0.37219 -0.35299 -0.35182 -0.34943 -0.33977 -0.01071 0.01019 0.02086 0.02537 0.06018 0.07126 0.07573 0.08971 0.11019 0.11356 0.12236 0.13028 0.13316 0.14185 0.14803 0.15081 0.15655 0.16203 0.16654 0.17029 0.17814 0.18554 0.18906 0.19878 0.20482 0.21549 0.21625 0.22150 0.22295 0.23280 0.23908 0.24291 0.24990 0.26322 0.26909 0.27254 0.27944 0.28067 0.29328 0.30338 0.30716 0.31792 0.32738 0.33573 0.34489 0.34845 0.36273 0.37891 0.38401 0.40806 0.40966 0.43332 0.45310 0.46860 0.47946 0.48385 0.49098 0.50274 0.50531 0.51456 0.51999 0.52631 0.52983 0.54077 0.55968 0.56401 0.59265 0.60093 0.60955 0.62977 0.64130 0.64716 0.68599 0.75085 0.89144 0.90774 0.92130 0.93092 0.93590 0.95583 0.96938 0.97464 0.98227 0.98886 1.01173 1.02598 1.03811 1.04361 1.06309 1.07278 1.08506 1.10750 1.11958 1.15744 1.16030 1.18278 1.20796 1.21887 1.24857 1.26728 1.28568 1.30524 1.31941 1.32814 1.34483 1.35625 1.37602 1.38237 1.39040 1.39780 1.40974 1.42014 1.43134 1.44085 1.44327 1.46255 1.46683 1.48013 1.48776 1.50892 1.53259 1.56638 1.57528 1.60787 1.62749 1.63635 1.64540 1.65804 1.71292 1.71596 1.73025 1.75501 1.79581 1.80555 1.83802 1.85928 1.90411 1.93255 1.94224 1.97142 1.99881 2.00668 2.01626 2.04138 2.05847 2.10888 2.14651 2.18436 2.20130 2.23293 2.26226 2.28955 2.33169 2.37217 2.38253 2.41182 2.49072 2.55572 2.56901 2.58739 2.60688 2.61762 2.65233 2.69390 2.70683 2.71973 2.74730 2.75442 2.81132 2.82172 3.08636 3.09937 3.12117 3.14098 3.14483 3.17760 3.19512 3.20473 3.21455 3.25252 3.25468 3.28118 3.28268 3.28693 3.29211 3.31455 3.47274 3.50684 3.52021 3.66263 3.67540 3.68640 3.77049 3.79492 3.80082 3.81449 3.81694 3.82897 3.83461 3.84260 3.84553 3.85738 3.86252 3.87421 3.89940 3.90929 3.91984 3.94092 3.95947 4.08497 4.21172 4.22971 4.35742 4.64095 4.65163 4.93695 4.95476 4.96878 5.01603 5.09500 5.10776 5.25948 5.31892 5.35067 5.37743 5.51940 5.59915 5.62093 5.63008 5.65306 5.65497 5.77205 5.79016 6.30126 6.33273 6.35736 6.41860 6.45617 6.50891 6.57631 6.62457 6.66972 14.52979 49.83268 49.84187 49.87526 49.88165 49.90139 49.93576 66.81974 66.83775 66.84553 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.944593 -0.471686 -0.395701 -0.440772 -0.765344 0.544577 0.357803 0.343368 0.350823 0.334575 -0.597040 0.549122 -0.584332 0.369327 0.556719 0.524586 -0.670508 0.338868 -0.681678 0.351358 -0.638699 0.345738 0.334304 1.00000 -0.2549 -1.3110 -0.9723 1.6519 -0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949 33.7038 -17.9043 -15.7995 -6.3695 -4.0404 -4.7949 -33.3933 -34.6366 8.2832 15.7755 -24.8829 -42.3414 0.0080 12.8172 -6.6928 -34.5987 -978.1614 -525.0608 -390.8719 -150.5033 7.9070 7.4953 -37.6637 -75.8933 -17.8945 -345.6271 -277.3565 -98.2953 -44.1649 27.1625 -8.3369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF10 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180706 RMSD=1.352e-09 Dipole=0.1259532,-0.2205001,-0.598259 Quadrupole=20.4041325,-4.8031019,-15.6010306,12.4768237,4.136762,-1.230898 PG=C01 [X(B1F3H13O6)] 0 -0.1289730526 -0.3735003623 -0.866594808 0 -0.7714945913 0.6155672277 -0.0468366898 0 0.9672686228 0.2107804176 -1.5156945858 0 0.3506053978 -1.4008359885 0.0037318369 0 -1.1225208206 -0.8763136464 -1.7951047683 0 -2.3305224327 -1.3937480476 -1.2142792111 0 3.489435507 1.7031752307 0.0751790956 0 3.2947811987 -1.3053576674 1.293655793 0 0.1616633491 2.1134778924 0.3727553838 0 -2.6110767785 -1.0553680778 2.2251646454 0 3.0130452099 1.6629394102 0.9198443863 0 2.0971079057 2.1506160548 0.8016013253 0 -3.1871433875 -1.7287305831 -0.6936829552 0 -3.980413542 -1.4161793171 -1.1576299592 0 2.8369283793 0.6559606789 1.1475200568 0 -3.1478070431 -1.2694422796 0.2318991766 0 0.7749430982 2.7948834826 0.7043074956 0 0.7824260307 3.4906789082 0.0329441377 0 2.5526234683 -0.7302517587 1.5243823028 0 1.7977617636 -1.0392222568 0.9875222565 0 -2.8864749884 -0.4831683471 1.4959591556 0 -2.0912819021 0.01658084 1.2429858566 0 -0.7525473853 -1.5056743672 -2.4276718005 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.129,-.3735,-.8666;-.7715,.6156,-.0468;.9673,.2108,-1.5157;.3506,-1.4008,.0037;-1.1225,-.8763,-1.7951;-2.3305,-1.3937,-1.2143;3.4894,1.7032,.0752;3.2948,-1.3054,1.2937;.1617,2.1135,.3728;-2.6111,-1.0554,2.2252;3.013,1.6629,.9198;2.0971,2.1506,.8016;-3.1871,-1.7287,-.6937;-3.9804,-1.4162,-1.1576;2.8369,.656,1.1475;-3.1478,-1.2694,.2319;.7749,2.7949,.7043;.7824,3.4907,.0329;2.5526,-.7303,1.5244;1.7978,-1.0392,.9875;-2.8865,-.4832,1.496;-2.0913,.0166,1.243;-.7525,-1.5057,-2.4277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF10 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 685.5636759618 23 23 23 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) -0.0214839348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436347 0.000000 1.401592 2.311859 0.000000 1.429294 2.308148 2.299182 0.000000 1.449858 2.324945 2.372143 2.383493 0.000000 2.451247 2.798363 3.679781 2.944834 1.436790 0.000000 4.276962 4.399239 3.334584 4.415002 5.605521 6.717555 0.000000 4.154171 4.692704 3.950752 3.215772 5.407132 6.159675 3.251745 0.000000 2.793836 1.813995 2.799196 3.538683 3.909936 4.585881 3.366150 4.727888 0.000000 4.023029 3.367206 5.329326 3.718289 4.290737 3.467418 7.031945 5.984092 4.600119 0.000000 4.148582 4.044033 3.496544 4.161078 5.560725 6.515484 0.970580 3.004979 2.938141 6.381521 0.000000 3.756259 3.362306 3.226354 4.037286 5.125543 6.019153 1.632933 3.690568 1.982734 5.871275 1.044390 0.000000 3.349471 3.427755 4.657955 3.620714 2.490464 1.056898 7.546246 6.792945 5.207145 3.050400 7.249085 6.723728 0.000000 4.000684 3.957148 5.220610 4.484052 2.977479 1.651016 8.188335 7.677860 5.653084 3.667229 7.918670 7.314156 0.970676 0.000000 3.730016 3.801162 3.284285 3.423517 5.165670 6.040029 1.634729 2.019345 3.143511 5.811258 1.047311 1.703229 6.735445 7.488901 0.000000 3.335080 3.045951 4.709458 3.508306 2.892245 1.665784 7.274201 6.529591 4.734615 2.075335 6.857713 6.287328 1.034019 1.626517 6.353156 0.000000 3.650131 2.775807 3.412182 4.274919 4.829609 5.556035 2.992674 4.848597 0.974860 5.348137 2.517311 1.473997 6.173783 6.619160 3.003866 5.668323 0.000000 4.070835 3.269144 3.631829 4.910625 5.103059 5.924833 3.244203 5.559073 1.548386 6.081795 3.017099 2.028544 6.597553 6.941136 3.674083 6.176169 0.966911 0.000000 3.610402 3.915318 3.555413 2.758794 4.954494 5.637873 2.983182 0.966840 3.889696 5.221168 2.510940 3.004880 6.233915 7.095369 1.464390 5.869936 4.032276 4.813963 0.000000 2.755584 3.226345 2.918616 1.786860 4.037029 4.692158 3.348862 1.551004 3.604757 4.579288 2.963642 3.209243 5.305766 6.175037 1.994771 5.008255 3.978283 4.739423 0.976472 0.000000 3.632837 2.839116 4.939936 3.680699 3.754624 2.912667 6.888465 6.238978 4.158763 0.966953 6.304128 5.679353 2.536998 3.018070 5.846056 1.511413 4.977782 5.602920 5.444782 4.744447 0.000000 2.907430 1.940171 4.123441 3.083445 3.311458 2.843311 5.945820 5.546149 3.198443 1.544000 5.372995 4.721391 2.828022 3.374104 4.970430 1.947408 4.027951 4.668164 4.711985 4.037901 0.972665 0.000000 2.026727 3.188793 2.595320 2.672014 0.965979 1.993704 5.878384 5.501752 4.666523 5.030486 5.951946 5.649531 2.997287 3.469890 5.508085 3.586975 5.535099 5.777051 5.210006 4.287797 4.581926 4.193232 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4164,-.6647,-.5707;-.4025,.7656,-.439;.6725,-1.0632,-1.3581;-.2575,-1.2139,.7393;-1.6909,-1.0319,-1.1563;-2.8635,-.5659,-.4693;3.8485,-.35,-.6344;2.6388,-1.8729,1.9716;1.141,1.6421,-.8131;-2.2899,1.5096,2.2484;3.5769,.258,.0718;2.9515,.9833,-.3445;-3.6601,-.1584,.0932;-4.3198,.2107,-.5158;3.0385,-.2892,.7842;-3.2479,.6179,.6378;2.0377,2.0227,-.8519;2.2075,2.2002,-1.787;2.2728,-.9916,1.8161;1.3687,-1.1337,1.4754;-2.4339,1.6988,1.3112;-1.5688,1.573,.8846;-1.7559,-1.9786,-1.3367; 1.2031735 0.5026046 0.4792641 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= 298 RedAO= T EigKep= 2.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018070606160 -784.018070606 1 7.814109031112e+02 -3.216613122699e+03 9.656306352094e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1444.900S Wed Jun 28 22:51:35 2023 -24.66191 -24.65387 -24.64730 -19.19590 -19.19495 -19.15301 -19.15273 -19.15264 -19.13880 -6.86726 -1.20995 -1.16879 -1.16178 -1.09722 -1.09637 -1.04194 -1.03983 -1.03671 -1.02418 -0.59607 -0.59332 -0.59135 -0.58633 -0.58199 -0.56001 -0.55884 -0.55206 -0.53680 -0.50978 -0.50735 -0.45503 -0.44301 -0.44097 -0.43041 -0.42769 -0.41503 -0.40943 -0.40896 -0.40146 -0.39794 -0.38079 -0.37219 -0.35299 -0.35182 -0.34943 -0.33977 -0.01071 0.01019 0.02086 0.02537 0.06018 0.07126 0.07573 0.08971 0.11019 0.11356 0.12236 0.13028 0.13316 0.14185 0.14803 0.15081 0.15655 0.16203 0.16654 0.17029 0.17814 0.18554 0.18906 0.19878 0.20482 0.21549 0.21625 0.22150 0.22295 0.23280 0.23908 0.24291 0.24990 0.26322 0.26909 0.27254 0.27944 0.28067 0.29328 0.30338 0.30716 0.31792 0.32738 0.33573 0.34489 0.34845 0.36273 0.37891 0.38401 0.40806 0.40966 0.43332 0.45310 0.46860 0.47946 0.48385 0.49098 0.50274 0.50531 0.51456 0.51999 0.52631 0.52983 0.54077 0.55968 0.56401 0.59265 0.60093 0.60955 0.62977 0.64130 0.64716 0.68599 0.75085 0.89144 0.90774 0.92130 0.93092 0.93590 0.95583 0.96938 0.97464 0.98227 0.98886 1.01173 1.02598 1.03811 1.04361 1.06309 1.07278 1.08506 1.10750 1.11958 1.15744 1.16030 1.18278 1.20796 1.21887 1.24857 1.26728 1.28568 1.30524 1.31941 1.32814 1.34483 1.35625 1.37602 1.38237 1.39040 1.39780 1.40974 1.42014 1.43134 1.44085 1.44327 1.46255 1.46683 1.48013 1.48776 1.50892 1.53259 1.56638 1.57528 1.60787 1.62749 1.63635 1.64540 1.65804 1.71292 1.71596 1.73025 1.75501 1.79581 1.80555 1.83802 1.85928 1.90411 1.93255 1.94224 1.97142 1.99881 2.00668 2.01626 2.04138 2.05847 2.10888 2.14651 2.18436 2.20130 2.23293 2.26226 2.28955 2.33169 2.37217 2.38253 2.41182 2.49072 2.55572 2.56901 2.58739 2.60688 2.61762 2.65233 2.69390 2.70683 2.71973 2.74730 2.75442 2.81132 2.82172 3.08636 3.09937 3.12117 3.14098 3.14483 3.17760 3.19512 3.20473 3.21455 3.25252 3.25468 3.28118 3.28268 3.28693 3.29211 3.31455 3.47274 3.50684 3.52021 3.66263 3.67540 3.68640 3.77049 3.79492 3.80082 3.81449 3.81694 3.82897 3.83461 3.84260 3.84553 3.85738 3.86252 3.87421 3.89940 3.90929 3.91984 3.94092 3.95947 4.08497 4.21172 4.22971 4.35742 4.64095 4.65163 4.93695 4.95476 4.96878 5.01603 5.09500 5.10776 5.25948 5.31892 5.35067 5.37743 5.51940 5.59915 5.62093 5.63008 5.65306 5.65497 5.77205 5.79016 6.30126 6.33273 6.35736 6.41860 6.45617 6.50891 6.57631 6.62457 6.66972 14.52979 49.83268 49.84187 49.87526 49.88165 49.90139 49.93576 66.81974 66.83775 66.84553 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.944593 -0.471686 -0.395701 -0.440772 -0.765344 0.544577 0.357803 0.343368 0.350823 0.334575 -0.597040 0.549122 -0.584332 0.369327 0.556719 0.524586 -0.670508 0.338868 -0.681678 0.351358 -0.638699 0.345738 0.334304 1.00000 -0.2549 -1.3110 -0.9723 1.6519 -0.4460 -52.0540 -49.9492 -6.3695 -4.0404 -4.7949 33.7038 -17.9043 -15.7995 -6.3695 -4.0404 -4.7949 -33.3933 -34.6366 8.2832 15.7755 -24.8829 -42.3414 0.0080 12.8172 -6.6928 -34.5987 -978.1614 -525.0608 -390.8719 -150.5033 7.9070 7.4953 -37.6637 -75.8933 -17.8945 -345.6271 -277.3565 -98.2953 -44.1649 27.1625 -8.3369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF10 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0180706 RMSD=1.352e-09 Dipole=0.1259532,-0.2205001,-0.598259 Quadrupole=20.4041325,-4.8031019,-15.6010306,12.4768237,4.136762,-1.230898 PG=C01 [X(B1F3H13O6)] 0 -0.1289730526 -0.3735003623 -0.866594808 0 -0.7714945913 0.6155672277 -0.0468366898 0 0.9672686228 0.2107804176 -1.5156945858 0 0.3506053978 -1.4008359885 0.0037318369 0 -1.1225208206 -0.8763136464 -1.7951047683 0 -2.3305224327 -1.3937480476 -1.2142792111 0 3.489435507 1.7031752307 0.0751790956 0 3.2947811987 -1.3053576674 1.293655793 0 0.1616633491 2.1134778924 0.3727553838 0 -2.6110767785 -1.0553680778 2.2251646454 0 3.0130452099 1.6629394102 0.9198443863 0 2.0971079057 2.1506160548 0.8016013253 0 -3.1871433875 -1.7287305831 -0.6936829552 0 -3.980413542 -1.4161793171 -1.1576299592 0 2.8369283793 0.6559606789 1.1475200568 0 -3.1478070431 -1.2694422796 0.2318991766 0 0.7749430982 2.7948834826 0.7043074956 0 0.7824260307 3.4906789082 0.0329441377 0 2.5526234683 -0.7302517587 1.5243823028 0 1.7977617636 -1.0392222568 0.9875222565 0 -2.8864749884 -0.4831683471 1.4959591556 0 -2.0912819021 0.01658084 1.2429858566 0 -0.7525473853 -1.5056743672 -2.4276718005 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.129,-.3735,-.8666;-.7715,.6156,-.0468;.9673,.2108,-1.5157;.3506,-1.4008,.0037;-1.1225,-.8763,-1.7951;-2.3305,-1.3937,-1.2143;3.4894,1.7032,.0752;3.2948,-1.3054,1.2937;.1617,2.1135,.3728;-2.6111,-1.0554,2.2252;3.013,1.6629,.9198;2.0971,2.1506,.8016;-3.1871,-1.7287,-.6937;-3.9804,-1.4162,-1.1576;2.8369,.656,1.1475;-3.1478,-1.2694,.2319;.7749,2.7949,.7043;.7824,3.4907,.0329;2.5526,-.7303,1.5244;1.7978,-1.0392,.9875;-2.8865,-.4832,1.496;-2.0913,.0166,1.243;-.7525,-1.5057,-2.4277; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF10 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 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 685.5636759618 23 23 23 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) -0.0214839348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436347 0.000000 1.401592 2.311859 0.000000 1.429294 2.308148 2.299182 0.000000 1.449858 2.324945 2.372143 2.383493 0.000000 2.451247 2.798363 3.679781 2.944834 1.436790 0.000000 4.276962 4.399239 3.334584 4.415002 5.605521 6.717555 0.000000 4.154171 4.692704 3.950752 3.215772 5.407132 6.159675 3.251745 0.000000 2.793836 1.813995 2.799196 3.538683 3.909936 4.585881 3.366150 4.727888 0.000000 4.023029 3.367206 5.329326 3.718289 4.290737 3.467418 7.031945 5.984092 4.600119 0.000000 4.148582 4.044033 3.496544 4.161078 5.560725 6.515484 0.970580 3.004979 2.938141 6.381521 0.000000 3.756259 3.362306 3.226354 4.037286 5.125543 6.019153 1.632933 3.690568 1.982734 5.871275 1.044390 0.000000 3.349471 3.427755 4.657955 3.620714 2.490464 1.056898 7.546246 6.792945 5.207145 3.050400 7.249085 6.723728 0.000000 4.000684 3.957148 5.220610 4.484052 2.977479 1.651016 8.188335 7.677860 5.653084 3.667229 7.918670 7.314156 0.970676 0.000000 3.730016 3.801162 3.284285 3.423517 5.165670 6.040029 1.634729 2.019345 3.143511 5.811258 1.047311 1.703229 6.735445 7.488901 0.000000 3.335080 3.045951 4.709458 3.508306 2.892245 1.665784 7.274201 6.529591 4.734615 2.075335 6.857713 6.287328 1.034019 1.626517 6.353156 0.000000 3.650131 2.775807 3.412182 4.274919 4.829609 5.556035 2.992674 4.848597 0.974860 5.348137 2.517311 1.473997 6.173783 6.619160 3.003866 5.668323 0.000000 4.070835 3.269144 3.631829 4.910625 5.103059 5.924833 3.244203 5.559073 1.548386 6.081795 3.017099 2.028544 6.597553 6.941136 3.674083 6.176169 0.966911 0.000000 3.610402 3.915318 3.555413 2.758794 4.954494 5.637873 2.983182 0.966840 3.889696 5.221168 2.510940 3.004880 6.233915 7.095369 1.464390 5.869936 4.032276 4.813963 0.000000 2.755584 3.226345 2.918616 1.786860 4.037029 4.692158 3.348862 1.551004 3.604757 4.579288 2.963642 3.209243 5.305766 6.175037 1.994771 5.008255 3.978283 4.739423 0.976472 0.000000 3.632837 2.839116 4.939936 3.680699 3.754624 2.912667 6.888465 6.238978 4.158763 0.966953 6.304128 5.679353 2.536998 3.018070 5.846056 1.511413 4.977782 5.602920 5.444782 4.744447 0.000000 2.907430 1.940171 4.123441 3.083445 3.311458 2.843311 5.945820 5.546149 3.198443 1.544000 5.372995 4.721391 2.828022 3.374104 4.970430 1.947408 4.027951 4.668164 4.711985 4.037901 0.972665 0.000000 2.026727 3.188793 2.595320 2.672014 0.965979 1.993704 5.878384 5.501752 4.666523 5.030486 5.951946 5.649531 2.997287 3.469890 5.508085 3.586975 5.535099 5.777051 5.210006 4.287797 4.581926 4.193232 0.000000 BF3H13O6(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 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.4164,-.6647,-.5707;-.4025,.7656,-.439;.6725,-1.0632,-1.3581;-.2575,-1.2139,.7393;-1.6909,-1.0319,-1.1563;-2.8635,-.5659,-.4693;3.8485,-.35,-.6344;2.6388,-1.8729,1.9716;1.141,1.6421,-.8131;-2.2899,1.5096,2.2484;3.5769,.258,.0718;2.9515,.9833,-.3445;-3.6601,-.1584,.0932;-4.3198,.2107,-.5158;3.0385,-.2892,.7842;-3.2479,.6179,.6378;2.0377,2.0227,-.8519;2.2075,2.2002,-1.787;2.2728,-.9916,1.8161;1.3687,-1.1337,1.4754;-2.4339,1.6988,1.3112;-1.5688,1.573,.8846;-1.7559,-1.9786,-1.3367; 1.2031735 0.5026046 0.4792641 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= 507 RedAO= T EigKep= 5.78D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023051709689 -784.056461552573 -0.033409842884 -784.056608309820 -0.000146757247 -784.056759706653 -0.000151396833 -784.056767188956 -0.000007482304 -784.056767973995 -0.000000785039 -784.056767992361 -0.000000018366 -784.056767999883 -0.000000007522 -784.056767999955 -0.000000000072 -784.056768000 9 7.812967828197e+02 -3.216832115270e+03 9.659250506785e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2292.100S Wed Jun 28 22:56:23 2023 -24.66003 -24.65197 -24.64523 -19.19537 -19.19446 -19.15282 -19.15250 -19.15231 -19.13712 -6.85711 -1.20624 -1.16592 -1.15861 -1.09610 -1.09539 -1.04081 -1.03870 -1.03551 -1.02165 -0.59454 -0.59043 -0.59010 -0.58536 -0.58070 -0.55859 -0.55749 -0.55064 -0.53375 -0.50685 -0.50441 -0.45408 -0.44255 -0.44021 -0.42990 -0.42684 -0.41475 -0.40926 -0.40854 -0.40068 -0.39720 -0.37995 -0.37114 -0.35322 -0.35204 -0.34956 -0.33924 -0.01149 0.00985 0.02007 0.02431 0.05815 0.06951 0.07403 0.08799 0.10844 0.10953 0.11678 0.12805 0.13091 0.13931 0.14440 0.14919 0.15385 0.15824 0.16407 0.16779 0.17531 0.18140 0.18388 0.19059 0.20125 0.20782 0.21311 0.21408 0.21859 0.22720 0.23137 0.24047 0.24542 0.25036 0.25879 0.26696 0.27473 0.27671 0.28473 0.29292 0.29926 0.30291 0.31072 0.31825 0.33657 0.34148 0.34612 0.36139 0.37330 0.37436 0.39466 0.41041 0.41985 0.43341 0.44294 0.45409 0.45745 0.46853 0.47911 0.48103 0.48930 0.49150 0.50443 0.51007 0.51546 0.52308 0.52915 0.53734 0.54779 0.55501 0.57098 0.57792 0.59504 0.60995 0.62271 0.63338 0.64053 0.66001 0.66243 0.66429 0.67269 0.68521 0.70836 0.71096 0.74437 0.75904 0.76306 0.78303 0.78944 0.79923 0.80662 0.82241 0.82734 0.83136 0.83456 0.84324 0.85385 0.87213 0.88299 0.90069 0.91430 0.92079 0.93767 0.95011 0.96209 0.96712 0.97550 0.98602 0.99433 1.00873 1.01858 1.02402 1.02956 1.04054 1.04311 1.04975 1.07606 1.08675 1.09307 1.10106 1.11425 1.11952 1.12998 1.13956 1.14874 1.14988 1.16091 1.16902 1.17770 1.20501 1.21553 1.21894 1.23898 1.24277 1.24671 1.25257 1.26294 1.27835 1.28277 1.28972 1.29121 1.30795 1.32491 1.33329 1.33900 1.34799 1.35895 1.37162 1.38323 1.40442 1.41455 1.43386 1.43762 1.44489 1.45919 1.46733 1.48906 1.49746 1.50629 1.51265 1.51823 1.53666 1.55241 1.57109 1.57489 1.58390 1.60148 1.61512 1.61678 1.62665 1.62920 1.64566 1.65729 1.68029 1.69265 1.72296 1.72754 1.73907 1.74980 1.76627 1.78839 1.79596 1.80564 1.81938 1.83667 1.86206 1.89967 1.92768 1.93735 1.97287 1.99204 2.02572 2.06544 2.10062 2.15327 2.19707 2.23216 2.25807 2.27729 2.29517 2.30341 2.35085 2.35902 2.38309 2.52081 2.55554 2.59842 2.64847 2.67268 2.69032 2.70029 2.74300 2.74673 2.76081 2.78773 2.79715 2.79878 2.82181 2.84546 2.89865 2.91363 2.92476 2.98503 2.99752 3.02773 3.09638 3.13846 3.14944 3.17075 3.19087 3.20619 3.22619 3.25334 3.26268 3.27943 3.30722 3.31918 3.32629 3.33982 3.35410 3.35869 3.37807 3.38965 3.41272 3.42783 3.43508 3.44379 3.47305 3.47987 3.50478 3.52747 3.53222 3.55459 3.56000 3.60316 3.70246 3.71806 3.72302 3.74830 3.78384 3.82534 3.87206 3.88310 3.90372 4.00498 4.01462 4.01600 4.06422 4.08346 4.10032 4.11707 4.13805 4.14773 4.15439 4.17426 4.23363 4.26414 4.27212 4.29460 4.29592 4.32216 4.36795 4.41287 4.50825 4.52937 4.58773 4.61366 4.62503 4.64405 4.66323 4.67549 4.68779 4.68999 4.72656 4.75072 4.76290 4.78660 4.80115 4.82109 4.83780 4.85479 4.86807 4.88246 4.89142 4.92575 4.93452 4.93948 4.95443 4.96267 4.99001 5.03996 5.04165 5.04922 5.07180 5.08218 5.08518 5.08970 5.09811 5.12203 5.14754 5.16813 5.17684 5.18756 5.20040 5.21023 5.21506 5.25064 5.26967 5.27249 5.27582 5.29441 5.30529 5.31524 5.35967 5.38575 5.39976 5.42414 5.44211 5.45658 5.47203 5.47380 5.49101 5.52045 5.55732 5.57530 5.58586 5.60811 5.63238 5.65062 5.66166 5.67181 5.68563 5.71783 5.73323 5.73964 5.74080 5.74743 5.81839 5.83197 5.88486 5.90955 5.93703 6.14003 6.42040 6.45882 6.47689 6.52124 6.56067 6.61097 6.64553 6.64847 6.66285 6.66957 6.67117 6.68722 6.70176 6.70657 6.72958 6.76775 6.77275 6.78863 6.82969 6.86075 6.89367 6.92516 6.93923 6.97448 6.99043 6.99647 7.01161 7.02873 7.06781 7.07639 7.08238 7.11428 7.13557 7.16251 7.22025 7.32166 7.36882 7.37831 7.44469 7.46516 7.65105 8.04204 8.07662 14.35580 14.36005 14.37210 14.38396 14.38792 14.39180 14.39646 14.39838 14.40130 14.41376 14.41589 14.42218 14.43239 14.44732 14.46032 14.46240 14.47045 14.53565 14.65616 14.65813 14.66227 14.67568 14.78843 14.80986 14.90977 14.91598 14.96674 15.03977 15.04534 15.04933 16.02621 19.34309 19.34533 19.35264 19.36204 19.39795 19.40248 19.41102 19.43394 19.46689 19.50788 19.54033 19.54830 19.56639 19.62819 19.63562 49.95005 49.96046 50.01473 50.02927 50.04855 50.16094 66.97746 67.05404 67.06478 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 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.237231 -0.472908 -0.438081 -0.475130 -1.028318 0.703075 0.303899 0.311594 0.413497 0.299027 -0.697940 0.685072 -0.709213 0.322527 0.694139 0.649942 -0.749896 0.305883 -0.757003 0.412802 -0.699489 0.384618 0.304671 1.00000 -0.2381 -1.0785 -0.7859 1.3556 0.7512 -51.5021 -49.6629 -6.0556 -3.8667 -4.6569 34.2225 -18.0308 -16.1916 -6.0556 -3.8667 -4.6569 -32.2817 -32.7380 8.8993 15.3448 -22.8623 -39.9704 0.3742 12.6770 -6.3548 -34.1416 -953.5721 -520.1061 -388.9406 -145.9603 7.9833 7.8931 -36.4623 -73.4588 -17.5507 -339.9691 -274.8536 -99.0064 -42.8425 25.6571 -8.7013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ16 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF10water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.056768 RMSD=6.773e-09 Dipole=0.0940984,-0.1890396,-0.4897357 Quadrupole=20.5010498,-4.8570363,-15.6440136,12.7427174,4.351207,-0.9494279 PG=C01 [X(B1F3H13O6)] 0 -0.1289730526 -0.3735003623 -0.866594808 0 -0.7714945913 0.6155672277 -0.0468366898 0 0.9672686228 0.2107804176 -1.5156945858 0 0.3506053978 -1.4008359885 0.0037318369 0 -1.1225208206 -0.8763136464 -1.7951047683 0 -2.3305224327 -1.3937480476 -1.2142792111 0 3.489435507 1.7031752307 0.0751790956 0 3.2947811987 -1.3053576674 1.293655793 0 0.1616633491 2.1134778924 0.3727553838 0 -2.6110767785 -1.0553680778 2.2251646454 0 3.0130452099 1.6629394102 0.9198443863 0 2.0971079057 2.1506160548 0.8016013253 0 -3.1871433875 -1.7287305831 -0.6936829552 0 -3.980413542 -1.4161793171 -1.1576299592 0 2.8369283793 0.6559606789 1.1475200568 0 -3.1478070431 -1.2694422796 0.2318991766 0 0.7749430982 2.7948834826 0.7043074956 0 0.7824260307 3.4906789082 0.0329441377 0 2.5526234683 -0.7302517587 1.5243823028 0 1.7977617636 -1.0392222568 0.9875222565 0 -2.8864749884 -0.4831683471 1.4959591556 0 -2.0912819021 0.01658084 1.2429858566 0 -0.7525473853 -1.5056743672 -2.4276718005