Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization acidity/ CONF34 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7607,-.0256,-.0496;-3.1121,-.1932,.2949;-1.2022,-1.2915,-.3336;-1.6954,.7544,-1.2174;-.9988,.565,1.0385;-1.5043,1.2177,1.5323;.4309,-2.004,2.1636;2.0756,1.1532,.6245;2.1401,-.786,1.4278;1.5725,1.5984,-2.2416;2.4954,1.75,-2.4687;1.571,-1.1146,-1.6705;.6919,-1.2775,-1.3106;1.5221,1.8084,-1.2811;1.5425,-.1769,-1.955;1.4912,1.9229,.4626;.6066,1.5661,.6523;.69,-1.1362,2.4883;.0655,-.5259,2.0514;2.8173,-.5051,.7814;2.4538,-.7937,-.0785; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141441/Gau-29392.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141441/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF34 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 8 8 9 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 6 17 19 18 16 20 18 20 11 14 15 13 15 21 16 17 19 21 1.4046 1.4125 1.4059 1.4537 0.962 1.931 1.8299 0.9621 0.9799 1.8233 1.8303 0.9774 0.9625 0.9845 1.7986 0.9637 0.9803 1.8484 1.7477 0.9726 0.9764 0.9772 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 17 11 11 14 13 13 15 8 8 14 7 7 9 8 8 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 14 15 15 15 21 21 14 17 17 9 19 19 9 21 21 108.833 108.3391 111.6663 108.1661 107.9 111.8392 112.6095 119.7809 118.4882 100.8177 115.2145 86.3426 104.2167 102.0656 93.1068 104.0989 98.2374 95.6103 95.9058 102.8241 100.7592 100.9718 103.92 97.3471 92.0907 92.3822 103.8486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 16 18 10 10 5 5 12 16 18 10 10 5 5 12 8 9 14 15 17 19 21 8 9 14 15 17 19 21 20 20 16 12 16 18 20 20 20 16 12 16 18 20 1 4 1 1 9 8 5 1 4 1 1 9 8 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 166.4962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1483 177.166 178.4489 170.5315 175.7239 171.8378 177.1656 177.3794 171.3635 188.0073 177.5095 185.7876 184.4806 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 11 11 14 14 11 11 15 15 13 13 15 15 14 14 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 6 17 19 6 17 19 6 17 19 8 14 8 14 8 14 7 9 7 9 7 9 13 21 13 21 8 17 8 17 8 9 8 9 9 21 9 21 8 21 8 21 -36.1966 -154.3978 102.4853 -155.7564 86.0423 -17.0746 85.4008 -32.8004 -135.9173 -94.1214 3.1297 139.5824 -123.1665 25.1209 122.3721 -10.0149 92.0119 129.0852 -128.888 -131.1823 -29.1555 171.7615 73.1621 67.14 -31.4594 -64.1698 -167.7808 37.6818 -65.9292 -79.6315 11.8036 24.9896 116.4247 -130.8573 -27.0014 -29.78 74.0759 135.0501 43.1867 29.9064 -61.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 660.3521668863 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.10D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00261 0.00311 0.00444 0.00495 0.00662 0.00737 0.00981 0.01124 0.01355 0.01407 0.01793 0.02203 0.02745 0.03389 0.03564 0.04144 0.04549 0.04743 0.04966 0.05370 0.05486 0.05701 0.06009 0.06044 0.06355 0.06631 0.06924 0.07321 0.07487 0.07695 0.08189 0.08893 0.08929 0.09210 0.09852 0.10927 0.11266 0.20717 0.25054 0.25341 0.30143 0.36488 0.43215 0.44773 0.46677 0.47326 0.48823 0.49177 0.50305 0.51401 0.51876 0.54924 0.55017 0.55134 0.55334 0.72668 -4.88741563e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.67961 2.70459 2.68409 2.73841 1.82244 3.46337 3.38645 1.82386 1.85023 3.56906 3.46906 1.85233 1.82353 1.86346 3.47659 1.83641 1.85262 3.51844 3.36082 1.85215 1.85632 1.85187 1.89609 1.89243 1.95146 1.88177 1.88388 1.95616 1.95301 2.00013 2.01415 1.87679 2.04222 1.53659 1.83432 1.94355 1.60276 1.81359 1.67421 1.70748 1.69866 1.79800 1.81179 1.90411 1.83019 1.71688 1.58054 1.57751 1.81918 2.88570 3.00118 3.05167 3.02123 3.00322 3.02811 2.98994 3.08856 3.04800 2.99764 3.26757 3.12608 3.15640 3.22350 -0.68136 -2.82392 1.71179 -2.76581 1.37482 -0.37266 1.44775 -0.69480 -2.44228 -1.62009 0.12007 2.44784 -2.09518 0.40359 2.14376 -0.46615 1.48055 1.92445 -2.41204 -2.47941 -0.53272 2.98215 1.29660 1.13656 -0.54899 -1.28081 -3.10401 0.65796 -1.16524 -1.31439 0.24506 0.50808 2.06753 -2.32444 -0.50271 -0.50466 1.31707 2.47026 0.91429 0.58278 -0.97319 -0.00001 0.00004 0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00007 -0.00000 0.00010 0.00033 -0.00001 -0.00000 0.00008 0.00021 -0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00023 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00006 0.00009 -0.00002 -0.00002 -0.00007 -0.00004 -0.00001 0.00036 0.00008 0.00001 -0.00009 -0.00005 -0.00021 0.00000 -0.00014 -0.00000 0.00004 0.00007 -0.00008 0.00021 0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 -0.00018 -0.00004 0.00007 -0.00003 0.00008 -0.00001 0.00007 0.00000 0.00015 -0.00002 -0.00010 -0.00009 -0.00002 -0.00011 -0.00010 -0.00004 -0.00012 -0.00011 0.00028 0.00004 0.00015 -0.00009 0.00025 0.00001 -0.00013 -0.00013 -0.00010 -0.00009 -0.00018 -0.00017 -0.00003 0.00007 -0.00009 0.00001 -0.00044 -0.00037 -0.00002 0.00005 0.00004 -0.00003 0.00003 -0.00003 -0.00007 -0.00006 -0.00022 -0.00022 0.00029 0.00010 0.00021 0.00002 -0.00001 0.00010 0.00006 -0.00012 -0.00000 0.00017 0.00027 0.00001 -0.00002 0.00033 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00001 0.00007 0.00013 -0.00001 -0.00001 -0.00000 -0.00005 -0.00002 0.00007 -0.00004 0.00001 0.00003 0.00011 -0.00006 -0.00003 -0.00006 -0.00009 0.00012 0.00002 0.00013 0.00007 -0.00003 -0.00019 -0.00006 -0.00009 0.00003 0.00003 -0.00003 -0.00007 0.00001 0.00003 -0.00007 0.00002 -0.00006 0.00006 0.00001 -0.00001 -0.00004 -0.00008 -0.00002 0.00006 0.00014 -0.00004 -0.00003 -0.00004 0.00009 -0.00013 0.00000 0.00004 -0.00005 0.00002 0.00006 -0.00004 0.00005 0.00009 -0.00000 -0.00007 -0.00016 -0.00012 -0.00022 -0.00006 -0.00015 0.00017 0.00010 0.00021 0.00014 0.00020 0.00013 -0.00021 -0.00001 -0.00027 -0.00007 -0.00011 -0.00012 0.00004 0.00003 0.00005 0.00009 -0.00000 0.00003 0.00006 0.00009 0.00008 0.00011 -0.00024 -0.00020 -0.00016 -0.00012 0.00003 0.00008 0.00008 -0.00019 -0.00001 0.00027 0.00059 0.00000 -0.00003 0.00041 0.00023 -0.00001 -0.00000 -0.00003 -0.00004 0.00000 -0.00000 0.00010 0.00036 -0.00002 -0.00005 -0.00001 -0.00006 -0.00005 0.00008 -0.00005 0.00003 0.00005 0.00016 0.00003 -0.00005 -0.00008 -0.00017 0.00008 0.00001 0.00050 0.00014 -0.00002 -0.00028 -0.00010 -0.00030 0.00004 -0.00011 -0.00003 -0.00004 0.00008 -0.00005 0.00014 0.00004 -0.00003 0.00009 0.00001 -0.00002 -0.00001 -0.00026 -0.00006 0.00012 0.00011 0.00003 -0.00003 0.00003 0.00009 0.00002 -0.00001 -0.00006 -0.00014 -0.00001 -0.00006 -0.00014 0.00002 -0.00003 -0.00011 0.00020 -0.00013 0.00003 -0.00030 0.00019 -0.00014 0.00003 -0.00003 0.00012 0.00005 0.00002 -0.00005 -0.00024 0.00006 -0.00036 -0.00005 -0.00054 -0.00049 0.00003 0.00008 0.00009 0.00006 0.00003 -0.00000 -0.00000 0.00003 -0.00014 -0.00011 0.00005 -0.00010 0.00006 -0.00009 2.67964 2.70467 2.68418 2.73822 1.82243 3.46364 3.38705 1.82387 1.85021 3.56947 3.46929 1.85231 1.82353 1.86343 3.47655 1.83641 1.85262 3.51854 3.36118 1.85213 1.85627 1.85185 1.89602 1.89238 1.95154 1.88171 1.88391 1.95620 1.95317 2.00016 2.01409 1.87671 2.04205 1.53666 1.83433 1.94405 1.60291 1.81357 1.67393 1.70738 1.69835 1.79804 1.81168 1.90408 1.83016 1.71696 1.58049 1.57765 1.81921 2.88567 3.00127 3.05167 3.02121 3.00321 3.02785 2.98988 3.08869 3.04811 2.99767 3.26753 3.12612 3.15649 3.22351 -0.68138 -2.82398 1.71165 -2.76582 1.37476 -0.37280 1.44777 -0.69483 -2.44239 -1.61988 0.11995 2.44787 -2.09548 0.40378 2.14361 -0.46611 1.48052 1.92456 -2.41199 -2.47940 -0.53276 2.98191 1.29666 1.13620 -0.54904 -1.28136 -3.10450 0.65798 -1.16516 -1.31431 0.24512 0.50811 2.06753 -2.32445 -0.50268 -0.50480 1.31696 2.47031 0.91419 0.58284 -0.97328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000432 0.000149 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.443745e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 8 8 9 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 6 17 19 18 16 20 18 20 11 14 15 13 15 21 16 17 19 21 1.418 1.4312 1.4204 1.4491 0.9644 1.8327 1.792 0.9651 0.9791 1.8887 1.8357 0.9802 0.965 0.9861 1.8397 0.9718 0.9804 1.8619 1.7785 0.9801 0.9823 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 17 11 11 14 13 13 15 8 8 14 7 7 9 8 8 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 14 15 15 15 21 21 14 17 17 9 19 19 9 21 21 108.6378 108.428 111.8104 107.8173 107.9385 112.0796 111.8992 114.5991 115.402 107.5322 117.0105 88.0399 105.099 111.3572 91.8316 103.9109 95.9251 97.8317 97.3258 103.018 103.808 109.0976 104.8624 98.3697 90.5582 90.3847 104.2313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 16 18 10 10 5 5 12 16 18 10 10 5 5 8 9 14 15 17 19 21 8 9 14 15 17 19 20 20 16 12 16 18 20 20 20 16 12 16 18 1 4 1 1 9 8 5 1 4 1 1 9 8 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.3385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9549 174.8476 173.1039 172.072 173.498 171.3107 176.9617 174.6374 171.752 187.2178 179.1115 180.8487 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 11 11 14 14 11 11 15 15 13 13 15 15 14 14 17 17 7 7 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 6 17 19 6 17 19 6 17 19 8 14 8 14 8 14 7 9 7 9 7 9 13 21 13 21 8 17 8 17 8 9 8 9 9 21 9 21 8 21 8 -39.0393 -161.7985 98.0784 -158.4695 78.7712 -21.3519 82.9502 -39.8091 -139.9322 -92.8243 6.8797 140.251 -120.0451 23.1242 122.8282 -26.7082 84.8293 110.2627 -138.1999 -142.06 -30.5225 170.8645 74.2898 65.12 -31.4547 -73.3851 -177.8464 37.6981 -66.7631 -75.3092 14.0406 29.1109 118.4608 -133.1808 -28.8032 -28.9148 75.4628 141.5353 52.3849 33.3909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0213543858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7607,-.0256,-.0496;-3.1121,-.1932,.2949;-1.2022,-1.2915,-.3336;-1.6954,.7544,-1.2174;-.9988,.565,1.0385;-1.5043,1.2177,1.5323;.4309,-2.004,2.1636;2.0756,1.1532,.6245;2.1401,-.786,1.4278;1.5725,1.5984,-2.2416;2.4954,1.75,-2.4687;1.571,-1.1146,-1.6705;.6919,-1.2775,-1.3106;1.5221,1.8084,-1.2811;1.5425,-.1769,-1.955;1.4913,1.9229,.4626;.6066,1.5661,.6523;.69,-1.1362,2.4883;.0655,-.5259,2.0514;2.8173,-.5051,.7814;2.4538,-.7937,-.0785; 0.000000 1.404607 0.000000 1.412506 2.291073 0.000000 1.405924 2.278646 2.282560 0.000000 1.453662 2.365108 2.317434 2.368610 0.000000 2.028250 2.471227 3.141510 2.794991 0.961992 0.000000 3.689901 4.395893 3.067698 4.853985 3.147922 3.810924 0.000000 4.069524 5.369661 4.199752 4.215652 3.157412 3.693725 3.878284 0.000000 4.239948 5.405569 3.811664 4.907235 3.439386 4.160217 2.223934 2.099986 0.000000 4.307290 5.620400 4.437401 3.527040 4.294045 4.884017 5.803986 2.943838 4.412790 0.000000 5.207669 6.546582 5.242265 4.485484 5.090634 5.682317 6.309722 3.178126 4.662693 0.962495 0.000000 3.861802 5.161647 3.083624 3.790429 4.094312 5.015445 4.097678 3.265649 3.167261 2.772464 3.114105 0.000000 3.028664 4.268900 2.131225 3.136308 3.430927 4.373912 3.558872 3.401032 3.136466 3.148497 3.709396 0.963749 0.000000 3.956942 5.288311 4.234243 3.386335 3.644422 4.174086 5.252681 2.089710 3.801459 0.984541 1.536609 2.949232 3.195757 0.000000 3.816408 5.169865 3.377018 3.448956 3.996223 4.836228 4.640724 2.950793 3.488770 1.798599 2.210222 0.980261 1.532967 2.096717 0.000000 3.825489 5.069221 4.268586 3.787128 2.894174 3.258045 4.408876 0.979876 2.948057 2.724810 3.103314 3.712513 3.745052 1.747662 3.202591 0.000000 2.937740 4.129357 3.522711 3.074702 1.931002 2.313329 3.880747 1.526167 2.912983 3.051051 3.652705 3.675813 3.456312 2.152886 3.272949 0.972605 0.000000 3.698664 4.489542 3.401126 4.795491 2.801403 3.357059 0.962077 3.261093 1.830301 5.534363 6.013459 4.251158 3.801488 4.855033 4.624915 3.755500 3.268052 0.000000 2.828311 3.645954 2.807399 3.927466 1.829920 2.402894 1.526736 2.982552 2.181843 5.021327 5.613871 4.057789 3.501440 4.321581 4.284218 3.248658 2.574212 0.976404 0.000000 4.677441 5.957451 4.244711 5.093686 3.971600 4.712515 3.138722 1.823337 0.977421 3.887567 3.968930 2.817221 3.080592 3.359100 3.036550 2.784812 3.032092 2.799478 3.030770 0.000000 4.284006 5.610583 3.698461 4.572644 3.874790 4.722999 3.253236 2.104189 1.538675 3.343361 3.490741 1.848443 2.203639 3.014154 2.175301 2.932443 3.084614 3.133171 3.211248 0.977206 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8131,-.2981,.0085;-3.2095,-.1615,-.0554;-1.3734,.1075,1.2881;-1.4937,-1.6576,-.1541;-1.1465,.5357,-.9781;-1.6355,.5936,-1.8045;-.2007,2.9097,.86;2.0033,.4593,-1.1842;1.726,2.0305,.1812;1.9616,-2.3493,-.3032;2.9186,-2.4517,-.2963;1.5607,-.6541,1.8537;.627,-.4219,1.7984;1.8027,-1.6049,-.9276;1.683,-1.3218,1.1464;1.5421,-.1255,-1.821;.6038,.0411,-1.6267;.1109,2.8602,-.0489;-.3701,2.0962,-.4208;2.5152,1.4583,.2526;2.244,.7634,.8839; 0.9730575 0.6542751 0.5337143 -24.63307 -24.63019 -24.62748 -19.12210 -19.11940 -19.11678 -19.11305 -19.10979 -19.10913 -6.83807 -1.18911 -1.14449 -1.14106 -1.02138 -1.01470 -1.00558 -1.00157 -0.99478 -0.98680 -0.56386 -0.53145 -0.52827 -0.52549 -0.51977 -0.51897 -0.51568 -0.49147 -0.48677 -0.42856 -0.41957 -0.41099 -0.40602 -0.40190 -0.39774 -0.39477 -0.39084 -0.37742 -0.37436 -0.35796 -0.34480 -0.32168 -0.32085 -0.31703 -0.31514 -0.30968 -0.30905 -0.00145 0.02729 0.03079 0.03323 0.06965 0.08095 0.09015 0.09658 0.11500 0.13254 0.13574 0.14043 0.14279 0.15137 0.15761 0.16077 0.17427 0.18560 0.19378 0.19994 0.20113 0.21026 0.21538 0.22765 0.23329 0.24013 0.24911 0.25244 0.25784 0.26322 0.26989 0.27362 0.27749 0.28272 0.28433 0.29042 0.29325 0.29782 0.31556 0.31912 0.32474 0.34571 0.35651 0.37070 0.38391 0.40503 0.40948 0.41889 0.42697 0.46684 0.47156 0.48736 0.49641 0.51694 0.52460 0.53273 0.53964 0.54567 0.55674 0.56082 0.56715 0.57873 0.59777 0.62066 0.62976 0.65840 0.67250 0.68936 0.69845 0.77163 0.94571 0.96235 0.97714 0.98505 0.98806 0.99530 1.00730 1.01642 1.03597 1.05770 1.06453 1.07281 1.08468 1.08895 1.09853 1.11311 1.11887 1.13442 1.15310 1.19538 1.22912 1.24483 1.26998 1.28885 1.29565 1.30197 1.32032 1.33559 1.34904 1.35535 1.36687 1.36964 1.39193 1.39836 1.40304 1.41352 1.43315 1.43916 1.44257 1.45028 1.46317 1.46379 1.48897 1.49858 1.50998 1.52675 1.53967 1.55340 1.57856 1.59333 1.61429 1.63439 1.65531 1.67778 1.71975 1.74283 1.75859 1.79821 1.80502 1.84361 1.98908 2.02726 2.04410 2.05109 2.09401 2.12521 2.13697 2.17088 2.24344 2.29130 2.31714 2.33524 2.35578 2.38405 2.39681 2.43920 2.48844 2.62624 2.63354 2.68130 2.70649 2.72933 2.73337 2.74388 2.77178 2.77227 2.77889 2.83278 3.06881 3.08171 3.11459 3.12002 3.12279 3.12756 3.14307 3.14707 3.15320 3.16571 3.18765 3.22293 3.23275 3.30609 3.32601 3.35263 3.36082 3.39974 3.53566 3.68513 3.72685 3.73215 3.74339 3.79110 3.80972 3.81239 3.81739 3.82663 3.84333 3.84915 3.88584 3.89695 3.91165 3.92038 3.94409 3.95312 3.96777 3.97387 3.99160 4.11995 4.25060 4.26701 4.37494 4.66296 4.66628 5.02192 5.02795 5.04456 5.05751 5.08563 5.10177 5.32817 5.36304 5.39709 5.43421 5.46599 5.50217 5.57778 5.67716 5.69998 5.70381 5.76038 5.78513 6.31206 6.32400 6.33616 6.38774 6.41599 6.44791 6.45581 6.58846 6.60335 14.57592 49.88553 49.90841 49.92334 49.93513 49.95653 49.98337 66.83363 66.85358 66.86057 1-A. 1.2140 1.8907 -1.2085 2.5513 -89.5218 -82.1047 -71.9232 -13.3861 3.3307 3.5575 -8.3386 -0.9215 9.2600 -13.3861 3.3307 3.5575 33.5047 -6.3180 -7.7140 -9.3328 -30.8781 -14.8989 -34.9315 12.4873 17.4171 3.2819 -1521.5665 -1025.5436 -509.4514 -164.3760 -14.5457 -42.3659 42.5752 19.8743 14.0150 -365.0864 -329.4579 -204.2849 -3.1316 -9.4227 6.8535 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6559,-.0055,-.0494;-3.0046,-.3192,.2559;-.9693,-1.2158,-.3843;-1.6385,.8351,-1.1942;-.9745,.5966,1.0789;-1.5454,1.207,1.56;.3256,-1.9888,2.4309;2.0435,1.107,.6145;2.1137,-.8669,1.4284;1.5617,1.6284,-2.3005;2.4302,1.9401,-2.5828;1.5278,-1.1152,-1.6921;.6433,-1.1929,-1.2972;1.5235,1.8158,-1.3331;1.564,-.188,-2.0086;1.4473,1.8646,.4431;.5615,1.4995,.6493;.6676,-1.0925,2.5365;.029,-.5209,2.0564;2.8071,-.612,.7842;2.4352,-.8703,-.0849; 0.000000 1.417989 0.000000 1.431207 2.314346 0.000000 1.420360 2.302488 2.304300 0.000000 1.449105 2.374336 2.329336 2.380063 0.000000 2.018025 2.481744 3.159460 2.780685 0.964392 0.000000 3.743205 4.313750 3.193732 4.997313 3.194081 3.804263 0.000000 3.919631 5.257913 3.933182 4.111170 3.095821 3.712698 3.979267 0.000000 4.139516 5.279369 3.593423 4.884012 3.435210 4.208053 2.336844 2.136335 0.000000 4.253217 5.583857 4.262293 3.477696 4.349389 4.973433 6.082613 3.000160 4.520632 0.000000 5.186482 6.534519 5.133183 4.438867 5.177362 5.788426 6.708405 3.326584 4.906047 0.964971 0.000000 3.750460 4.997139 2.820666 3.751951 4.107345 5.041200 4.382682 3.244156 3.184748 2.810446 3.307907 0.000000 2.872845 4.059911 1.853214 3.054539 3.386037 4.325910 3.825274 3.302178 3.113977 3.132088 3.829032 0.971786 0.000000 3.882459 5.252333 4.037905 3.313494 3.680246 4.261343 5.484278 2.136739 3.894994 0.986100 1.548967 2.952849 3.134980 0.000000 3.773491 5.100702 3.179956 3.459166 4.073324 4.934490 4.948279 2.964368 3.546271 1.839732 2.368298 0.980363 1.537389 2.114940 0.000000 3.656471 4.962248 4.001707 3.641790 2.806665 3.261395 4.478669 0.979102 2.979289 2.756073 3.182391 3.666696 3.608762 1.778467 3.199593 0.000000 2.769457 4.022358 3.284006 2.946117 1.832737 2.313839 3.924032 1.533490 2.935389 3.117455 3.759396 3.640474 3.323363 2.226122 3.304145 0.980115 0.000000 3.642425 4.391416 3.350571 4.790812 2.770204 3.337507 0.965147 3.228799 1.835746 5.621349 6.205718 4.315339 3.835084 4.915747 4.720144 3.706076 3.208019 0.000000 2.745762 3.533513 2.727093 3.896912 1.792034 2.389810 1.543641 2.964344 2.204516 5.094266 5.774495 4.080605 3.474990 4.379788 4.357910 3.210183 2.519056 0.982322 0.000000 4.580506 5.843026 3.998939 5.076553 3.980932 4.780720 3.281012 1.888663 0.980209 4.010728 4.241695 2.832323 3.058015 3.467647 3.086241 2.845857 3.085405 2.806948 3.056882 0.000000 4.181637 5.478271 3.435098 4.553433 3.889975 4.781855 3.468536 2.133596 1.547070 3.451859 3.760004 1.861879 2.187354 3.099008 2.219269 2.955341 3.109005 3.169485 3.239902 0.979965 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.3653,.0206;-3.1346,-.2608,.1298;-1.1395,.0192,1.2689;-1.3921,-1.726,-.2144;-1.198,.5096,-1.0075;-1.7705,.5385,-1.7831;-.4963,3.0998,.7246;1.8928,.55,-1.1793;1.57,2.133,.2185;2.0305,-2.3287,-.3453;2.9677,-2.5184,-.475;1.5513,-.6143,1.8295;.6058,-.4312,1.6992;1.8354,-1.5735,-.9487;1.758,-1.285,1.145;1.4355,-.0604,-1.7933;.489,.0823,-1.5822;-.074,2.8788,-.1146;-.5376,2.0702,-.4247;2.3972,1.6131,.298;2.1656,.8839,.9103; 0.9522635 0.6890775 0.5475099 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.00D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 4.77639095e-01 7.43860772e-01 -4.75452315e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.004951123 0.002455388 0.006852496 -0.009946983 -0.000853877 0.003128031 0.006295500 -0.008016961 -0.002925495 0.001069237 0.006150524 -0.008718967 0.004281825 0.000507417 0.001823538 -0.001824718 0.000907286 0.000197206 -0.000918265 -0.003647105 -0.000224945 0.001350440 -0.001052800 0.000565607 -0.001377451 -0.000729113 0.002134916 -0.001736423 -0.000827003 -0.001971733 0.002615887 0.001054410 -0.001868165 0.003001709 -0.001949365 -0.000544737 -0.005575066 -0.001133889 0.002183461 -0.000384637 0.000778212 0.002130803 -0.000099365 0.002117719 -0.000976166 0.001118882 0.002880994 -0.000124916 -0.004848364 -0.002097058 0.000813123 0.002875473 0.000388171 0.002280544 -0.003418122 0.003163768 -0.002989007 0.003085742 0.000914657 0.000739168 -0.000516424 -0.001011376 -0.002504761 0.009946983 0.003201728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.146700575438 -783.146700977255 -0.000000401818 -783.146700970221 0.000000007034 -783.146700985912 -0.000000015691 -783.146700985984 -0.000000000072 -783.146700985987 -0.000000000003 -783.146700986 6 7.806474014659e+02 -3.200959591152e+03 9.732664701033e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8394.700S Wed Jun 28 08:52:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.047511 -0.456277 -0.505789 -0.486311 -0.891384 0.331217 0.302162 0.370462 0.412469 -0.756619 0.317766 -0.717622 0.307464 0.418857 0.403090 -0.777068 0.392361 -0.707485 0.407625 -0.809086 0.396658 -1.00000 -24.63942 -24.63268 -24.62974 -19.12121 -19.11948 -19.11681 -19.11379 -19.11191 -19.10843 -6.84653 -1.18835 -1.14689 -1.14094 -1.01797 -1.01201 -1.00401 -0.99907 -0.99694 -0.98554 -0.56848 -0.53397 -0.52961 -0.52429 -0.51904 -0.51796 -0.51351 -0.49034 -0.48654 -0.43037 -0.42157 -0.41157 -0.40652 -0.40340 -0.39446 -0.39213 -0.38855 -0.37842 -0.37550 -0.36078 -0.34920 -0.32106 -0.32040 -0.31527 -0.31447 -0.31361 -0.30842 -0.00107 0.02765 0.03030 0.03375 0.07154 0.08187 0.08895 0.09817 0.11704 0.13526 0.13694 0.13915 0.14543 0.15389 0.15690 0.16122 0.17532 0.18713 0.19055 0.19759 0.20073 0.21022 0.21606 0.22578 0.23238 0.24469 0.24480 0.25177 0.25873 0.25977 0.26971 0.27460 0.27795 0.28050 0.28588 0.29104 0.29302 0.30387 0.31282 0.31404 0.31620 0.33904 0.34515 0.36508 0.36891 0.39685 0.40192 0.41144 0.43201 0.46438 0.47053 0.48176 0.50130 0.51129 0.52785 0.52993 0.54028 0.54437 0.55116 0.55914 0.56829 0.57628 0.60950 0.62253 0.63155 0.66095 0.66822 0.68823 0.69125 0.76326 0.94000 0.96064 0.98095 0.98874 0.99178 0.99733 1.01857 1.02494 1.03840 1.04724 1.06495 1.07161 1.07809 1.08181 1.09717 1.11681 1.12549 1.14010 1.15533 1.19490 1.22927 1.25390 1.26500 1.28692 1.29669 1.30972 1.32746 1.34310 1.35357 1.35725 1.36373 1.37297 1.39169 1.39429 1.40829 1.41235 1.42757 1.42893 1.43335 1.44940 1.45841 1.47260 1.48498 1.49676 1.50588 1.53256 1.53474 1.55908 1.57941 1.59822 1.60843 1.62977 1.68042 1.68690 1.71396 1.73431 1.76168 1.79369 1.80064 1.84531 1.98754 2.00421 2.04149 2.04670 2.08531 2.10869 2.16302 2.22614 2.24513 2.27774 2.30103 2.31847 2.36069 2.38248 2.40624 2.44626 2.49617 2.57756 2.60740 2.67677 2.70016 2.71786 2.72845 2.72942 2.76029 2.76509 2.78028 2.84073 3.07297 3.08170 3.09541 3.11249 3.11756 3.12373 3.14091 3.14853 3.15165 3.16147 3.18958 3.21496 3.22305 3.30130 3.31659 3.34886 3.35632 3.39130 3.52723 3.68359 3.71704 3.72803 3.74684 3.79083 3.80797 3.81401 3.81641 3.82887 3.84450 3.85154 3.88086 3.89660 3.91196 3.91824 3.93830 3.94472 3.95843 3.96577 3.98418 4.10330 4.22478 4.24200 4.35895 4.65561 4.65818 5.01611 5.02589 5.03440 5.05890 5.08465 5.10289 5.32553 5.35736 5.38610 5.42273 5.47320 5.48719 5.57324 5.66771 5.69247 5.70618 5.74707 5.77599 6.31147 6.32276 6.33981 6.38658 6.41789 6.44791 6.47523 6.58174 6.64255 14.54673 49.88038 49.90193 49.91913 49.93350 49.95878 49.97576 66.83153 66.85058 66.86114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.017203 -0.447759 -0.494484 -0.475772 -0.869551 0.341502 0.308135 0.354743 0.407614 -0.757695 0.325201 -0.725634 0.306533 0.408737 0.396039 -0.776641 0.405271 -0.726599 0.411684 -0.802113 0.393586 -1.00000 3.59310845e-02 7.70892622e-01 -7.17821507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0913 1.9594 -1.8245 2.6789 -85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529 -5.7044 -0.8623 6.5667 -15.9487 2.1772 4.7529 31.2325 -2.4975 -9.0668 -11.5659 -31.0215 -22.5665 -34.5434 8.8637 18.1019 3.3988 -1397.9694 -1008.7130 -508.8342 -177.3337 -14.1897 -67.4812 57.1452 14.3823 15.0739 -352.2860 -304.7344 -211.9621 5.8040 -23.8687 0.9361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.146701 5.197E-9 1.541E-5 -9.0558258,7.3431109,1.7127148,2.0107242,-10.0054179,-1.7999391 C01 [X(B1F3H11O6)] 0.1876935 0.3106517 0.9894953 -0.000015568 0.000031809 0.000054895 0.000014382 -0.000013889 -0.000015288 0.000017199 -0.000039408 -0.000010833 0.000001464 0.000001222 -0.000023068 -0.000029637 -0.000016644 -0.000039646 0.000004561 -0.000002208 0.000000837 -0.000008850 -0.000003287 -0.000008070 -0.000011060 0.000023421 -0.000010474 -0.000003295 0.000003031 0.000012387 0.000008207 -0.000016928 0.000008828 -0.000002477 0.000008633 -0.000001831 0.000012289 -0.000021894 -0.000012943 0.000004830 0.000005469 0.000012262 -0.000001657 0.000004490 -0.000010580 0.000001210 0.000014862 0.000002320 -0.000001834 -0.000007530 0.000016367 -0.000006632 0.000010703 -0.000003846 0.000018725 0.000013060 0.000019153 -0.000010518 -0.000005505 0.000001042 0.000004978 -0.000002976 0.000001809 0.000003682 0.000013569 0.000006680 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6559,-.0055,-.0494;-3.0046,-.3192,.2559;-.9693,-1.2158,-.3843;-1.6385,.8351,-1.1942;-.9745,.5966,1.0789;-1.5454,1.207,1.56;.3256,-1.9888,2.4309;2.0435,1.107,.6145;2.1137,-.8669,1.4284;1.5617,1.6284,-2.3005;2.4302,1.9401,-2.5828;1.5278,-1.1152,-1.6921;.6433,-1.1929,-1.2972;1.5235,1.8158,-1.3331;1.564,-.188,-2.0086;1.4473,1.8646,.4431;.5615,1.4995,.6493;.6676,-1.0925,2.5365;.029,-.5209,2.0564;2.8071,-.612,.7842;2.4352,-.8703,-.0849; Gaussian 16 GINC-CIBELES2-078 LAMSABHI Optimization acidity/ CONF34 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6559,-.0055,-.0494;-3.0046,-.3192,.2559;-.9693,-1.2158,-.3843;-1.6385,.8351,-1.1942;-.9745,.5966,1.0789;-1.5454,1.207,1.56;.3256,-1.9888,2.4309;2.0435,1.107,.6145;2.1137,-.8669,1.4284;1.5617,1.6284,-2.3005;2.4302,1.9401,-2.5828;1.5278,-1.1152,-1.6921;.6433,-1.1929,-1.2972;1.5235,1.8158,-1.3331;1.564,-.188,-2.0086;1.4473,1.8646,.4431;.5615,1.4995,.6493;.6676,-1.0925,2.5365;.029,-.5209,2.0564;2.8071,-.612,.7842;2.4352,-.8703,-.0849; Optimization acidity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 5 7 8 8 9 9 10 10 10 12 12 12 14 16 18 20 2 3 4 5 6 17 19 18 16 20 18 20 11 14 15 13 15 21 16 17 19 21 1.418 1.4312 1.4204 1.4491 0.9644 1.8327 1.792 0.9651 0.9791 1.8887 1.8357 0.9802 0.965 0.9861 1.8397 0.9718 0.9804 1.8619 1.7785 0.9801 0.9823 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 1 6 6 17 11 11 14 13 13 15 8 8 14 7 7 9 8 8 9 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 17 19 17 19 19 14 15 15 15 21 21 14 17 17 9 19 19 9 21 21 108.6378 108.428 111.8104 107.8173 107.9385 112.0796 111.8992 114.5991 115.402 107.5322 117.0105 88.0399 105.099 111.3572 91.8316 103.9109 95.9251 97.8317 97.3258 103.018 103.808 109.0976 104.8624 98.3697 90.5582 90.3847 104.2313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 16 18 10 10 5 5 12 16 18 10 10 5 5 12 8 9 14 15 17 19 21 8 9 14 15 17 19 21 20 20 16 12 16 18 20 20 20 16 12 16 18 20 1 4 1 1 9 8 5 1 4 1 1 9 8 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.3385 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9549 174.8476 173.1039 172.072 173.498 171.3107 176.9617 174.6374 171.752 187.2178 179.1115 180.8487 184.6927 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 17 17 11 11 14 14 11 11 15 15 13 13 15 15 14 14 17 17 7 7 19 19 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 5 5 5 5 5 5 5 5 5 16 16 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 6 17 19 6 17 19 6 17 19 8 14 8 14 8 14 7 9 7 9 7 9 13 21 13 21 8 17 8 17 8 9 8 9 9 21 9 21 8 21 8 21 -39.0393 -161.7985 98.0784 -158.4695 78.7712 -21.3519 82.9502 -39.8091 -139.9322 -92.8243 6.8797 140.251 -120.0451 23.1242 122.8282 -26.7082 84.8293 110.2627 -138.1999 -142.06 -30.5225 170.8645 74.2898 65.12 -31.4547 -73.3851 -177.8464 37.6981 -66.7631 -75.3092 14.0406 29.1109 118.4608 -133.1808 -28.8032 -28.9148 75.4628 141.5353 52.3849 33.3909 -55.7595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00109 0.00141 0.00175 0.00221 0.00237 0.00360 0.00454 0.00538 0.00584 0.00673 0.00729 0.00830 0.00852 0.00890 0.00950 0.01063 0.01114 0.01268 0.01296 0.01389 0.01426 0.01521 0.01533 0.01696 0.01842 0.01864 0.02003 0.02505 0.02788 0.04362 0.05274 0.06019 0.06269 0.06448 0.07017 0.07094 0.07774 0.16192 0.17892 0.18773 0.25206 0.25900 0.34141 0.36760 0.39257 0.41660 0.43059 0.44108 0.45249 0.46447 0.46487 0.48939 0.50494 0.52687 0.52702 0.52759 Angle between quadratic step and forces= 69.67 degrees. 1 2 0.00064161 0.00000049 0.00000052 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2.67961 2.70459 2.68409 2.73841 1.82244 3.46337 3.38645 1.82386 1.85023 3.56906 3.46906 1.85233 1.82353 1.86346 3.47659 1.83641 1.85262 3.51844 3.36082 1.85215 1.85632 1.85187 1.89609 1.89243 1.95146 1.88177 1.88388 1.95616 1.95301 2.00013 2.01415 1.87679 2.04222 1.53659 1.83432 1.94355 1.60276 1.81359 1.67421 1.70748 1.69866 1.79800 1.81179 1.90411 1.83019 1.71688 1.58054 1.57751 1.81918 2.88570 3.00118 3.05167 3.02123 3.00322 3.02811 2.98994 3.08856 3.04800 2.99764 3.26757 3.12608 3.15640 3.22350 -0.68136 -2.82392 1.71179 -2.76581 1.37482 -0.37266 1.44775 -0.69480 -2.44228 -1.62009 0.12007 2.44784 -2.09518 0.40359 2.14376 -0.46615 1.48055 1.92445 -2.41204 -2.47941 -0.53272 2.98215 1.29660 1.13656 -0.54899 -1.28081 -3.10401 0.65796 -1.16524 -1.31439 0.24506 0.50808 2.06753 -2.32444 -0.50271 -0.50466 1.31707 2.47026 0.91429 0.58278 -0.97319 -0.00001 0.00004 0.00002 -0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00024 0.00010 -0.00020 -0.00001 0.00038 0.00043 0.00003 -0.00006 0.00089 0.00018 0.00001 -0.00000 -0.00007 -0.00083 0.00002 0.00005 0.00065 0.00085 -0.00002 0.00000 -0.00003 -0.00009 0.00000 0.00015 -0.00010 -0.00002 0.00004 0.00020 0.00003 0.00003 -0.00049 -0.00045 0.00071 0.00006 0.00170 0.00090 -0.00005 -0.00061 -0.00073 -0.00065 0.00001 -0.00003 -0.00106 -0.00020 -0.00036 0.00028 0.00005 0.00002 -0.00007 0.00008 -0.00035 -0.00007 -0.00050 -0.00003 0.00014 0.00020 0.00050 -0.00043 -0.00032 0.00003 0.00022 -0.00037 0.00018 0.00065 -0.00026 0.00021 0.00068 -0.00023 0.00032 0.00079 -0.00012 -0.00034 -0.00111 -0.00036 -0.00113 -0.00005 -0.00081 0.00208 0.00071 0.00189 0.00052 0.00169 0.00032 -0.00021 0.00053 -0.00086 -0.00012 -0.00185 -0.00165 0.00012 0.00032 0.00031 0.00066 0.00013 0.00048 0.00005 0.00005 -0.00005 -0.00005 -0.00106 -0.00124 -0.00043 -0.00061 -0.00009 0.00024 0.00010 -0.00020 -0.00001 0.00038 0.00043 0.00003 -0.00006 0.00089 0.00018 0.00001 -0.00000 -0.00007 -0.00083 0.00002 0.00005 0.00065 0.00085 -0.00002 0.00000 -0.00003 -0.00009 0.00000 0.00015 -0.00010 -0.00002 0.00004 0.00020 0.00003 0.00003 -0.00049 -0.00045 0.00071 0.00006 0.00170 0.00090 -0.00005 -0.00061 -0.00073 -0.00065 0.00001 -0.00003 -0.00106 -0.00020 -0.00036 0.00028 0.00005 0.00002 -0.00007 0.00008 -0.00035 -0.00007 -0.00050 -0.00003 0.00014 0.00020 0.00050 -0.00043 -0.00032 0.00003 0.00022 -0.00037 0.00018 0.00065 -0.00026 0.00021 0.00068 -0.00023 0.00032 0.00079 -0.00012 -0.00034 -0.00111 -0.00036 -0.00113 -0.00005 -0.00081 0.00208 0.00071 0.00189 0.00052 0.00169 0.00032 -0.00021 0.00053 -0.00086 -0.00012 -0.00185 -0.00165 0.00012 0.00032 0.00031 0.00066 0.00013 0.00048 0.00005 0.00005 -0.00005 -0.00005 -0.00106 -0.00124 -0.00043 -0.00061 2.67952 2.70483 2.68419 2.73821 1.82243 3.46375 3.38688 1.82390 1.85017 3.56995 3.46924 1.85234 1.82353 1.86339 3.47576 1.83643 1.85267 3.51910 3.36167 1.85213 1.85632 1.85183 1.89600 1.89243 1.95161 1.88167 1.88386 1.95619 1.95321 2.00017 2.01417 1.87630 2.04177 1.53730 1.83439 1.94525 1.60366 1.81354 1.67360 1.70675 1.69801 1.79801 1.81176 1.90305 1.82999 1.71652 1.58082 1.57756 1.81920 2.88563 3.00126 3.05132 3.02117 3.00273 3.02808 2.99008 3.08876 3.04850 2.99721 3.26725 3.12611 3.15663 3.22313 -0.68118 -2.82327 1.71153 -2.76560 1.37549 -0.37290 1.44807 -0.69401 -2.44240 -1.62043 0.11896 2.44748 -2.09631 0.40355 2.14294 -0.46407 1.48126 1.92634 -2.41152 -2.47773 -0.53240 2.98194 1.29713 1.13570 -0.54911 -1.28267 -3.10565 0.65808 -1.16491 -1.31409 0.24572 0.50821 2.06801 -2.32440 -0.50266 -0.50471 1.31702 2.46920 0.91304 0.58236 -0.97380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.003244 0.000642 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.534571e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.9114029085 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0215853378 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.417989 0.000000 1.431207 2.314346 0.000000 1.420360 2.302488 2.304300 0.000000 1.449105 2.374336 2.329336 2.380063 0.000000 2.018025 2.481744 3.159460 2.780685 0.964392 0.000000 3.743205 4.313750 3.193732 4.997313 3.194081 3.804263 0.000000 3.919631 5.257913 3.933182 4.111170 3.095821 3.712698 3.979267 0.000000 4.139516 5.279369 3.593423 4.884012 3.435210 4.208053 2.336844 2.136335 0.000000 4.253217 5.583857 4.262293 3.477696 4.349389 4.973433 6.082613 3.000160 4.520632 0.000000 5.186482 6.534519 5.133183 4.438867 5.177362 5.788426 6.708405 3.326584 4.906047 0.964971 0.000000 3.750460 4.997139 2.820666 3.751951 4.107345 5.041200 4.382682 3.244156 3.184748 2.810446 3.307907 0.000000 2.872845 4.059911 1.853214 3.054539 3.386037 4.325910 3.825274 3.302178 3.113977 3.132088 3.829032 0.971786 0.000000 3.882459 5.252333 4.037905 3.313494 3.680246 4.261343 5.484278 2.136739 3.894994 0.986100 1.548967 2.952849 3.134980 0.000000 3.773491 5.100702 3.179956 3.459166 4.073324 4.934490 4.948279 2.964368 3.546271 1.839732 2.368298 0.980363 1.537389 2.114940 0.000000 3.656471 4.962248 4.001707 3.641790 2.806665 3.261395 4.478669 0.979102 2.979289 2.756073 3.182391 3.666696 3.608762 1.778467 3.199593 0.000000 2.769457 4.022358 3.284006 2.946117 1.832737 2.313839 3.924032 1.533490 2.935389 3.117455 3.759396 3.640474 3.323363 2.226122 3.304145 0.980115 0.000000 3.642425 4.391416 3.350571 4.790812 2.770204 3.337507 0.965147 3.228799 1.835746 5.621349 6.205718 4.315339 3.835084 4.915747 4.720144 3.706076 3.208019 0.000000 2.745762 3.533513 2.727093 3.896912 1.792034 2.389810 1.543641 2.964344 2.204516 5.094266 5.774495 4.080605 3.474990 4.379788 4.357910 3.210183 2.519056 0.982322 0.000000 4.580506 5.843026 3.998939 5.076553 3.980932 4.780720 3.281012 1.888663 0.980209 4.010728 4.241695 2.832323 3.058015 3.467647 3.086241 2.845857 3.085405 2.806948 3.056882 0.000000 4.181637 5.478271 3.435098 4.553433 3.889975 4.781855 3.468536 2.133596 1.547070 3.451859 3.760004 1.861879 2.187354 3.099008 2.219269 2.955341 3.109005 3.169485 3.239902 0.979965 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.3653,.0206;-3.1346,-.2608,.1298;-1.1395,.0192,1.2689;-1.3921,-1.726,-.2144;-1.198,.5096,-1.0075;-1.7705,.5385,-1.7831;-.4963,3.0998,.7246;1.8928,.55,-1.1793;1.57,2.133,.2185;2.0305,-2.3287,-.3453;2.9677,-2.5184,-.475;1.5513,-.6143,1.8295;.6058,-.4312,1.6992;1.8354,-1.5735,-.9487;1.758,-1.285,1.145;1.4355,-.0604,-1.7933;.489,.0823,-1.5822;-.074,2.8788,-.1146;-.5376,2.0702,-.4247;2.3972,1.6131,.298;2.1656,.8839,.9103; 0.9522635 0.6890775 0.5475099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.00D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146700985994 -783.146700986 1 7.806474021894e+02 -3.200959594907e+03 9.732664731347e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.28D+01 9.97D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.86D+00 1.43D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.74D-02 2.42D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.07D-04 1.02D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.25D-07 6.24D-05. 45 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.54D-10 1.86D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.90D-13 6.30D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.97D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 370 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.617 -1.806 86.656 1.381 0.895 83.008 81.213 -2.014 80.423 1.251 1.287 77.811 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3439S Wed Jun 28 08:59:39 2023 -24.63942 -24.63268 -24.62974 -19.12121 -19.11948 -19.11681 -19.11379 -19.11191 -19.10843 -6.84653 -1.18835 -1.14689 -1.14094 -1.01797 -1.01201 -1.00401 -0.99907 -0.99694 -0.98554 -0.56848 -0.53397 -0.52961 -0.52429 -0.51904 -0.51796 -0.51351 -0.49034 -0.48654 -0.43037 -0.42157 -0.41157 -0.40652 -0.40340 -0.39446 -0.39213 -0.38855 -0.37842 -0.37550 -0.36078 -0.34920 -0.32106 -0.32040 -0.31527 -0.31447 -0.31361 -0.30842 -0.00107 0.02765 0.03030 0.03375 0.07154 0.08187 0.08895 0.09817 0.11704 0.13526 0.13694 0.13915 0.14543 0.15389 0.15690 0.16122 0.17532 0.18713 0.19055 0.19759 0.20073 0.21022 0.21606 0.22578 0.23238 0.24469 0.24480 0.25177 0.25873 0.25977 0.26971 0.27460 0.27795 0.28050 0.28588 0.29104 0.29302 0.30387 0.31282 0.31404 0.31620 0.33904 0.34515 0.36508 0.36891 0.39685 0.40192 0.41144 0.43201 0.46438 0.47053 0.48176 0.50130 0.51129 0.52785 0.52993 0.54028 0.54437 0.55116 0.55914 0.56829 0.57628 0.60950 0.62253 0.63155 0.66095 0.66822 0.68823 0.69125 0.76326 0.94000 0.96064 0.98095 0.98874 0.99178 0.99733 1.01857 1.02494 1.03840 1.04724 1.06495 1.07161 1.07809 1.08181 1.09717 1.11681 1.12549 1.14010 1.15533 1.19490 1.22927 1.25390 1.26500 1.28692 1.29669 1.30972 1.32746 1.34310 1.35357 1.35725 1.36373 1.37297 1.39169 1.39429 1.40829 1.41235 1.42757 1.42893 1.43335 1.44940 1.45841 1.47260 1.48498 1.49676 1.50589 1.53256 1.53474 1.55907 1.57941 1.59822 1.60843 1.62977 1.68042 1.68690 1.71396 1.73431 1.76168 1.79369 1.80064 1.84531 1.98754 2.00421 2.04149 2.04670 2.08531 2.10869 2.16302 2.22614 2.24513 2.27774 2.30103 2.31847 2.36069 2.38248 2.40624 2.44626 2.49617 2.57756 2.60740 2.67677 2.70016 2.71786 2.72845 2.72942 2.76029 2.76509 2.78028 2.84073 3.07297 3.08170 3.09541 3.11249 3.11756 3.12373 3.14091 3.14853 3.15165 3.16147 3.18958 3.21496 3.22305 3.30130 3.31659 3.34886 3.35632 3.39130 3.52723 3.68359 3.71704 3.72803 3.74684 3.79083 3.80797 3.81401 3.81641 3.82887 3.84450 3.85154 3.88086 3.89660 3.91196 3.91824 3.93830 3.94472 3.95843 3.96577 3.98418 4.10330 4.22478 4.24200 4.35895 4.65561 4.65818 5.01611 5.02589 5.03440 5.05890 5.08465 5.10289 5.32553 5.35736 5.38610 5.42273 5.47320 5.48719 5.57324 5.66771 5.69247 5.70618 5.74707 5.77599 6.31147 6.32276 6.33981 6.38658 6.41789 6.44791 6.47523 6.58174 6.64255 14.54673 49.88038 49.90193 49.91913 49.93350 49.95878 49.97576 66.83153 66.85058 66.86114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.017203 -0.447758 -0.494484 -0.475772 -0.869551 0.341502 0.308135 0.354743 0.407614 -0.757695 0.325201 -0.725634 0.306533 0.408737 0.396039 -0.776641 0.405271 -0.726599 0.411684 -0.802113 0.393586 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.017203 -0.447758 -0.494484 -0.475772 -0.528049 -0.023757 -0.023062 -0.016627 -0.006780 -0.000913 -1.00000 3.59308548e-02 7.70892508e-01 -7.17821531e-01 8.56169396e+01 -1.80595985e+00 8.66558786e+01 1.38114470e+00 8.94851620e-01 8.30081216e+01 -18.5441 -9.8449 0.0009 0.0010 0.0013 9.5258 29.4538 39.4631 53.1189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6559,-.0055,-.0494;-3.0046,-.3192,.2559;-.9693,-1.2158,-.3843;-1.6385,.8351,-1.1942;-.9745,.5966,1.0789;-1.5454,1.207,1.56;.3256,-1.9888,2.4309;2.0435,1.107,.6145;2.1137,-.8669,1.4284;1.5617,1.6284,-2.3005;2.4302,1.9401,-2.5828;1.5278,-1.1152,-1.6921;.6433,-1.1929,-1.2972;1.5235,1.8158,-1.3331;1.564,-.188,-2.0086;1.4473,1.8646,.4431;.5615,1.4995,.6493;.6676,-1.0925,2.5365;.029,-.5209,2.0564;2.8071,-.612,.7842;2.4352,-.8703,-.0849; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.9114029085 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0215853378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417989 0.000000 1.431207 2.314346 0.000000 1.420360 2.302488 2.304300 0.000000 1.449105 2.374336 2.329336 2.380063 0.000000 2.018025 2.481744 3.159460 2.780685 0.964392 0.000000 3.743205 4.313750 3.193732 4.997313 3.194081 3.804263 0.000000 3.919631 5.257913 3.933182 4.111170 3.095821 3.712698 3.979267 0.000000 4.139516 5.279369 3.593423 4.884012 3.435210 4.208053 2.336844 2.136335 0.000000 4.253217 5.583857 4.262293 3.477696 4.349389 4.973433 6.082613 3.000160 4.520632 0.000000 5.186482 6.534519 5.133183 4.438867 5.177362 5.788426 6.708405 3.326584 4.906047 0.964971 0.000000 3.750460 4.997139 2.820666 3.751951 4.107345 5.041200 4.382682 3.244156 3.184748 2.810446 3.307907 0.000000 2.872845 4.059911 1.853214 3.054539 3.386037 4.325910 3.825274 3.302178 3.113977 3.132088 3.829032 0.971786 0.000000 3.882459 5.252333 4.037905 3.313494 3.680246 4.261343 5.484278 2.136739 3.894994 0.986100 1.548967 2.952849 3.134980 0.000000 3.773491 5.100702 3.179956 3.459166 4.073324 4.934490 4.948279 2.964368 3.546271 1.839732 2.368298 0.980363 1.537389 2.114940 0.000000 3.656471 4.962248 4.001707 3.641790 2.806665 3.261395 4.478669 0.979102 2.979289 2.756073 3.182391 3.666696 3.608762 1.778467 3.199593 0.000000 2.769457 4.022358 3.284006 2.946117 1.832737 2.313839 3.924032 1.533490 2.935389 3.117455 3.759396 3.640474 3.323363 2.226122 3.304145 0.980115 0.000000 3.642425 4.391416 3.350571 4.790812 2.770204 3.337507 0.965147 3.228799 1.835746 5.621349 6.205718 4.315339 3.835084 4.915747 4.720144 3.706076 3.208019 0.000000 2.745762 3.533513 2.727093 3.896912 1.792034 2.389810 1.543641 2.964344 2.204516 5.094266 5.774495 4.080605 3.474990 4.379788 4.357910 3.210183 2.519056 0.982322 0.000000 4.580506 5.843026 3.998939 5.076553 3.980932 4.780720 3.281012 1.888663 0.980209 4.010728 4.241695 2.832323 3.058015 3.467647 3.086241 2.845857 3.085405 2.806948 3.056882 0.000000 4.181637 5.478271 3.435098 4.553433 3.889975 4.781855 3.468536 2.133596 1.547070 3.451859 3.760004 1.861879 2.187354 3.099008 2.219269 2.955341 3.109005 3.169485 3.239902 0.979965 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.3653,.0206;-3.1346,-.2608,.1298;-1.1395,.0192,1.2689;-1.3921,-1.726,-.2144;-1.198,.5096,-1.0075;-1.7705,.5385,-1.7831;-.4963,3.0998,.7246;1.8928,.55,-1.1793;1.57,2.133,.2185;2.0305,-2.3287,-.3453;2.9677,-2.5184,-.475;1.5513,-.6143,1.8295;.6058,-.4312,1.6992;1.8354,-1.5735,-.9487;1.758,-1.285,1.145;1.4355,-.0604,-1.7933;.489,.0823,-1.5822;-.074,2.8788,-.1146;-.5376,2.0702,-.4247;2.3972,1.6131,.298;2.1656,.8839,.9103; 0.9522635 0.6890775 0.5475099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.00D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146700985982 -783.146700986 1 7.806474012660e+02 -3.200959595293e+03 9.732664744439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT66.800S Wed Jun 28 08:59:48 2023 -24.63942 -24.63268 -24.62974 -19.12121 -19.11948 -19.11681 -19.11379 -19.11191 -19.10843 -6.84653 -1.18835 -1.14689 -1.14094 -1.01797 -1.01201 -1.00401 -0.99907 -0.99694 -0.98554 -0.56848 -0.53397 -0.52961 -0.52429 -0.51904 -0.51796 -0.51351 -0.49034 -0.48654 -0.43037 -0.42157 -0.41157 -0.40652 -0.40340 -0.39446 -0.39213 -0.38855 -0.37842 -0.37550 -0.36078 -0.34920 -0.32106 -0.32040 -0.31527 -0.31447 -0.31361 -0.30842 -0.00107 0.02765 0.03030 0.03375 0.07154 0.08187 0.08895 0.09817 0.11704 0.13526 0.13694 0.13915 0.14543 0.15389 0.15690 0.16122 0.17532 0.18713 0.19055 0.19759 0.20073 0.21022 0.21606 0.22578 0.23238 0.24469 0.24480 0.25177 0.25873 0.25977 0.26971 0.27460 0.27795 0.28050 0.28588 0.29104 0.29302 0.30387 0.31282 0.31404 0.31620 0.33904 0.34515 0.36508 0.36891 0.39685 0.40192 0.41144 0.43201 0.46438 0.47053 0.48176 0.50130 0.51129 0.52785 0.52993 0.54028 0.54437 0.55116 0.55914 0.56829 0.57628 0.60950 0.62253 0.63155 0.66095 0.66822 0.68823 0.69125 0.76326 0.94000 0.96064 0.98095 0.98874 0.99178 0.99733 1.01857 1.02494 1.03840 1.04724 1.06495 1.07161 1.07809 1.08181 1.09717 1.11681 1.12549 1.14010 1.15533 1.19490 1.22927 1.25390 1.26500 1.28692 1.29669 1.30972 1.32746 1.34310 1.35357 1.35725 1.36373 1.37297 1.39169 1.39429 1.40829 1.41235 1.42757 1.42893 1.43335 1.44940 1.45841 1.47260 1.48498 1.49676 1.50588 1.53256 1.53474 1.55908 1.57941 1.59822 1.60843 1.62977 1.68042 1.68690 1.71396 1.73431 1.76168 1.79369 1.80064 1.84531 1.98754 2.00421 2.04149 2.04670 2.08531 2.10869 2.16302 2.22614 2.24513 2.27774 2.30103 2.31847 2.36069 2.38248 2.40624 2.44626 2.49617 2.57756 2.60740 2.67677 2.70016 2.71786 2.72845 2.72942 2.76029 2.76509 2.78028 2.84073 3.07297 3.08170 3.09541 3.11249 3.11756 3.12373 3.14091 3.14853 3.15165 3.16147 3.18958 3.21496 3.22305 3.30130 3.31659 3.34886 3.35632 3.39130 3.52723 3.68359 3.71704 3.72803 3.74684 3.79083 3.80797 3.81401 3.81641 3.82887 3.84450 3.85154 3.88086 3.89660 3.91196 3.91824 3.93830 3.94472 3.95843 3.96577 3.98418 4.10330 4.22478 4.24200 4.35895 4.65561 4.65818 5.01611 5.02589 5.03440 5.05890 5.08465 5.10289 5.32553 5.35736 5.38610 5.42273 5.47320 5.48719 5.57324 5.66771 5.69247 5.70618 5.74707 5.77599 6.31147 6.32276 6.33981 6.38658 6.41789 6.44791 6.47523 6.58174 6.64255 14.54673 49.88038 49.90193 49.91913 49.93350 49.95878 49.97576 66.83153 66.85058 66.86114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.017203 -0.447759 -0.494484 -0.475772 -0.869551 0.341502 0.308135 0.354743 0.407614 -0.757695 0.325201 -0.725634 0.306533 0.408737 0.396039 -0.776641 0.405271 -0.726599 0.411684 -0.802112 0.393586 -1.00000 0.0913 1.9594 -1.8245 2.6789 -85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529 -5.7044 -0.8623 6.5667 -15.9487 2.1772 4.7529 31.2325 -2.4975 -9.0668 -11.5659 -31.0215 -22.5665 -34.5434 8.8637 18.1019 3.3988 -1397.9694 -1008.7129 -508.8342 -177.3337 -14.1897 -67.4812 57.1452 14.3823 15.0739 -352.2860 -304.7344 -211.9621 5.8040 -23.8687 0.9361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-078 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.146701 RMSD=1.162e-09 Dipole=0.1876937,0.3106516,0.9894952 Quadrupole=-9.0558254,7.343111,1.7127144,2.010724,-10.0054182,-1.7999389 PG=C01 [X(B1F3H11O6)] 0 -1.6558801557 -0.0055030793 -0.0493976828 0 -3.0046101677 -0.3192069216 0.2559062003 0 -0.9693189562 -1.2157911217 -0.3843459102 0 -1.6384837711 0.8351151324 -1.194160137 0 -0.9744658544 0.5965674257 1.0789159421 0 -1.5454419815 1.2069934101 1.5599745981 0 0.3256059955 -1.9888017521 2.4308895295 0 2.0434511617 1.1070318069 0.6144685444 0 2.113690755 -0.8669276412 1.4283970792 0 1.5616814778 1.6284221418 -2.3004944371 0 2.4302048102 1.9400847471 -2.5828123316 0 1.5278222252 -1.1151824461 -1.6921390898 0 0.6433362149 -1.1929126962 -1.297156761 0 1.5235226892 1.8157548361 -1.3331045573 0 1.5639762337 -0.1880036055 -2.0085952804 0 1.4473401726 1.8646010992 0.4430585762 0 0.5614509122 1.499527718 0.6493274577 0 0.6676226071 -1.0924910478 2.5365354327 0 0.029049449 -0.5209211874 2.0564436178 0 2.8071130198 -0.6119969792 0.7842038254 0 2.4352118922 -0.8702521492 -0.0848907931 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6559,-.0055,-.0494;-3.0046,-.3192,.2559;-.9693,-1.2158,-.3843;-1.6385,.8351,-1.1942;-.9745,.5966,1.0789;-1.5454,1.207,1.56;.3256,-1.9888,2.4309;2.0435,1.107,.6145;2.1137,-.8669,1.4284;1.5617,1.6284,-2.3005;2.4302,1.9401,-2.5828;1.5278,-1.1152,-1.6921;.6433,-1.1929,-1.2972;1.5235,1.8158,-1.3331;1.564,-.188,-2.0086;1.4473,1.8646,.4431;.5615,1.4995,.6493;.6676,-1.0925,2.5365;.029,-.5209,2.0564;2.8071,-.612,.7842;2.4352,-.8703,-.0849; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 663.9114029085 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0215853378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417989 0.000000 1.431207 2.314346 0.000000 1.420360 2.302488 2.304300 0.000000 1.449105 2.374336 2.329336 2.380063 0.000000 2.018025 2.481744 3.159460 2.780685 0.964392 0.000000 3.743205 4.313750 3.193732 4.997313 3.194081 3.804263 0.000000 3.919631 5.257913 3.933182 4.111170 3.095821 3.712698 3.979267 0.000000 4.139516 5.279369 3.593423 4.884012 3.435210 4.208053 2.336844 2.136335 0.000000 4.253217 5.583857 4.262293 3.477696 4.349389 4.973433 6.082613 3.000160 4.520632 0.000000 5.186482 6.534519 5.133183 4.438867 5.177362 5.788426 6.708405 3.326584 4.906047 0.964971 0.000000 3.750460 4.997139 2.820666 3.751951 4.107345 5.041200 4.382682 3.244156 3.184748 2.810446 3.307907 0.000000 2.872845 4.059911 1.853214 3.054539 3.386037 4.325910 3.825274 3.302178 3.113977 3.132088 3.829032 0.971786 0.000000 3.882459 5.252333 4.037905 3.313494 3.680246 4.261343 5.484278 2.136739 3.894994 0.986100 1.548967 2.952849 3.134980 0.000000 3.773491 5.100702 3.179956 3.459166 4.073324 4.934490 4.948279 2.964368 3.546271 1.839732 2.368298 0.980363 1.537389 2.114940 0.000000 3.656471 4.962248 4.001707 3.641790 2.806665 3.261395 4.478669 0.979102 2.979289 2.756073 3.182391 3.666696 3.608762 1.778467 3.199593 0.000000 2.769457 4.022358 3.284006 2.946117 1.832737 2.313839 3.924032 1.533490 2.935389 3.117455 3.759396 3.640474 3.323363 2.226122 3.304145 0.980115 0.000000 3.642425 4.391416 3.350571 4.790812 2.770204 3.337507 0.965147 3.228799 1.835746 5.621349 6.205718 4.315339 3.835084 4.915747 4.720144 3.706076 3.208019 0.000000 2.745762 3.533513 2.727093 3.896912 1.792034 2.389810 1.543641 2.964344 2.204516 5.094266 5.774495 4.080605 3.474990 4.379788 4.357910 3.210183 2.519056 0.982322 0.000000 4.580506 5.843026 3.998939 5.076553 3.980932 4.780720 3.281012 1.888663 0.980209 4.010728 4.241695 2.832323 3.058015 3.467647 3.086241 2.845857 3.085405 2.806948 3.056882 0.000000 4.181637 5.478271 3.435098 4.553433 3.889975 4.781855 3.468536 2.133596 1.547070 3.451859 3.760004 1.861879 2.187354 3.099008 2.219269 2.955341 3.109005 3.169485 3.239902 0.979965 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.3653,.0206;-3.1346,-.2608,.1298;-1.1395,.0192,1.2689;-1.3921,-1.726,-.2144;-1.198,.5096,-1.0075;-1.7705,.5385,-1.7831;-.4963,3.0998,.7246;1.8928,.55,-1.1793;1.57,2.133,.2185;2.0305,-2.3287,-.3453;2.9677,-2.5184,-.475;1.5513,-.6143,1.8295;.6058,-.4312,1.6992;1.8354,-1.5735,-.9487;1.758,-1.285,1.145;1.4355,-.0604,-1.7933;.489,.0823,-1.5822;-.074,2.8788,-.1146;-.5376,2.0702,-.4247;2.3972,1.6131,.298;2.1656,.8839,.9103; 0.9522635 0.6890775 0.5475099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.00D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146700985983 -783.146700986 1 7.806474012660e+02 -3.200959595293e+03 9.732664744439e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1214.200S Wed Jun 28 09:02:41 2023 -24.63942 -24.63268 -24.62974 -19.12121 -19.11948 -19.11681 -19.11379 -19.11191 -19.10843 -6.84653 -1.18835 -1.14689 -1.14094 -1.01797 -1.01201 -1.00401 -0.99907 -0.99694 -0.98554 -0.56848 -0.53397 -0.52961 -0.52429 -0.51904 -0.51796 -0.51351 -0.49034 -0.48654 -0.43037 -0.42157 -0.41157 -0.40652 -0.40340 -0.39446 -0.39213 -0.38855 -0.37842 -0.37550 -0.36078 -0.34920 -0.32106 -0.32040 -0.31527 -0.31447 -0.31361 -0.30842 -0.00107 0.02765 0.03030 0.03375 0.07154 0.08187 0.08895 0.09817 0.11704 0.13526 0.13694 0.13915 0.14543 0.15389 0.15690 0.16122 0.17532 0.18713 0.19055 0.19759 0.20073 0.21022 0.21606 0.22578 0.23238 0.24469 0.24480 0.25177 0.25873 0.25977 0.26971 0.27460 0.27795 0.28050 0.28588 0.29104 0.29302 0.30387 0.31282 0.31404 0.31620 0.33904 0.34515 0.36508 0.36891 0.39685 0.40192 0.41144 0.43201 0.46438 0.47053 0.48176 0.50130 0.51129 0.52785 0.52993 0.54028 0.54437 0.55116 0.55914 0.56829 0.57628 0.60950 0.62253 0.63155 0.66095 0.66822 0.68823 0.69125 0.76326 0.94000 0.96064 0.98095 0.98874 0.99178 0.99733 1.01857 1.02494 1.03840 1.04724 1.06495 1.07161 1.07809 1.08181 1.09717 1.11681 1.12549 1.14010 1.15533 1.19490 1.22927 1.25390 1.26500 1.28692 1.29669 1.30972 1.32746 1.34310 1.35357 1.35725 1.36373 1.37297 1.39169 1.39429 1.40829 1.41235 1.42757 1.42893 1.43335 1.44940 1.45841 1.47260 1.48498 1.49676 1.50588 1.53256 1.53474 1.55908 1.57941 1.59822 1.60843 1.62977 1.68042 1.68690 1.71396 1.73431 1.76168 1.79369 1.80064 1.84531 1.98754 2.00421 2.04149 2.04670 2.08531 2.10869 2.16302 2.22614 2.24513 2.27774 2.30103 2.31847 2.36069 2.38248 2.40624 2.44626 2.49617 2.57756 2.60740 2.67677 2.70016 2.71786 2.72845 2.72942 2.76029 2.76509 2.78028 2.84073 3.07297 3.08170 3.09541 3.11249 3.11756 3.12373 3.14091 3.14853 3.15165 3.16147 3.18958 3.21496 3.22305 3.30130 3.31659 3.34886 3.35632 3.39130 3.52723 3.68359 3.71704 3.72803 3.74684 3.79083 3.80797 3.81401 3.81641 3.82887 3.84450 3.85154 3.88086 3.89660 3.91196 3.91824 3.93830 3.94472 3.95843 3.96577 3.98418 4.10330 4.22478 4.24200 4.35895 4.65561 4.65818 5.01611 5.02589 5.03440 5.05890 5.08465 5.10289 5.32553 5.35736 5.38610 5.42273 5.47320 5.48719 5.57324 5.66771 5.69247 5.70618 5.74707 5.77599 6.31147 6.32276 6.33981 6.38658 6.41789 6.44791 6.47523 6.58174 6.64255 14.54673 49.88038 49.90193 49.91913 49.93350 49.95878 49.97576 66.83153 66.85058 66.86114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.017203 -0.447759 -0.494484 -0.475772 -0.869551 0.341502 0.308135 0.354743 0.407614 -0.757695 0.325201 -0.725634 0.306533 0.408737 0.396039 -0.776641 0.405271 -0.726599 0.411684 -0.802112 0.393586 -1.00000 0.0913 1.9594 -1.8245 2.6789 -85.3247 -80.4825 -73.0536 -15.9487 2.1772 4.7529 -5.7044 -0.8623 6.5667 -15.9487 2.1772 4.7529 31.2325 -2.4975 -9.0668 -11.5659 -31.0215 -22.5665 -34.5434 8.8637 18.1019 3.3988 -1397.9694 -1008.7129 -508.8342 -177.3337 -14.1897 -67.4812 57.1452 14.3823 15.0739 -352.2860 -304.7344 -211.9621 5.8040 -23.8687 0.9361 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-078 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.146701 RMSD=1.162e-09 Dipole=0.1876937,0.3106516,0.9894952 Quadrupole=-9.0558254,7.343111,1.7127144,2.010724,-10.0054182,-1.7999389 PG=C01 [X(B1F3H11O6)] 0 -1.6558801557 -0.0055030793 -0.0493976828 0 -3.0046101677 -0.3192069216 0.2559062003 0 -0.9693189562 -1.2157911217 -0.3843459102 0 -1.6384837711 0.8351151324 -1.194160137 0 -0.9744658544 0.5965674257 1.0789159421 0 -1.5454419815 1.2069934101 1.5599745981 0 0.3256059955 -1.9888017521 2.4308895295 0 2.0434511617 1.1070318069 0.6144685444 0 2.113690755 -0.8669276412 1.4283970792 0 1.5616814778 1.6284221418 -2.3004944371 0 2.4302048102 1.9400847471 -2.5828123316 0 1.5278222252 -1.1151824461 -1.6921390898 0 0.6433362149 -1.1929126962 -1.297156761 0 1.5235226892 1.8157548361 -1.3331045573 0 1.5639762337 -0.1880036055 -2.0085952804 0 1.4473401726 1.8646010992 0.4430585762 0 0.5614509122 1.499527718 0.6493274577 0 0.6676226071 -1.0924910478 2.5365354327 0 0.029049449 -0.5209211874 2.0564436178 0 2.8071130198 -0.6119969792 0.7842038254 0 2.4352118922 -0.8702521492 -0.0848907931 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6559,-.0055,-.0494;-3.0046,-.3192,.2559;-.9693,-1.2158,-.3843;-1.6385,.8351,-1.1942;-.9745,.5966,1.0789;-1.5454,1.207,1.56;.3256,-1.9888,2.4309;2.0435,1.107,.6145;2.1137,-.8669,1.4284;1.5617,1.6284,-2.3005;2.4302,1.9401,-2.5828;1.5278,-1.1152,-1.6921;.6433,-1.1929,-1.2972;1.5235,1.8158,-1.3331;1.564,-.188,-2.0086;1.4473,1.8646,.4431;.5615,1.4995,.6493;.6676,-1.0925,2.5365;.029,-.5209,2.0564;2.8071,-.612,.7842;2.4352,-.8703,-.0849; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF34 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 663.9114029085 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0215853378 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417989 0.000000 1.431207 2.314346 0.000000 1.420360 2.302488 2.304300 0.000000 1.449105 2.374336 2.329336 2.380063 0.000000 2.018025 2.481744 3.159460 2.780685 0.964392 0.000000 3.743205 4.313750 3.193732 4.997313 3.194081 3.804263 0.000000 3.919631 5.257913 3.933182 4.111170 3.095821 3.712698 3.979267 0.000000 4.139516 5.279369 3.593423 4.884012 3.435210 4.208053 2.336844 2.136335 0.000000 4.253217 5.583857 4.262293 3.477696 4.349389 4.973433 6.082613 3.000160 4.520632 0.000000 5.186482 6.534519 5.133183 4.438867 5.177362 5.788426 6.708405 3.326584 4.906047 0.964971 0.000000 3.750460 4.997139 2.820666 3.751951 4.107345 5.041200 4.382682 3.244156 3.184748 2.810446 3.307907 0.000000 2.872845 4.059911 1.853214 3.054539 3.386037 4.325910 3.825274 3.302178 3.113977 3.132088 3.829032 0.971786 0.000000 3.882459 5.252333 4.037905 3.313494 3.680246 4.261343 5.484278 2.136739 3.894994 0.986100 1.548967 2.952849 3.134980 0.000000 3.773491 5.100702 3.179956 3.459166 4.073324 4.934490 4.948279 2.964368 3.546271 1.839732 2.368298 0.980363 1.537389 2.114940 0.000000 3.656471 4.962248 4.001707 3.641790 2.806665 3.261395 4.478669 0.979102 2.979289 2.756073 3.182391 3.666696 3.608762 1.778467 3.199593 0.000000 2.769457 4.022358 3.284006 2.946117 1.832737 2.313839 3.924032 1.533490 2.935389 3.117455 3.759396 3.640474 3.323363 2.226122 3.304145 0.980115 0.000000 3.642425 4.391416 3.350571 4.790812 2.770204 3.337507 0.965147 3.228799 1.835746 5.621349 6.205718 4.315339 3.835084 4.915747 4.720144 3.706076 3.208019 0.000000 2.745762 3.533513 2.727093 3.896912 1.792034 2.389810 1.543641 2.964344 2.204516 5.094266 5.774495 4.080605 3.474990 4.379788 4.357910 3.210183 2.519056 0.982322 0.000000 4.580506 5.843026 3.998939 5.076553 3.980932 4.780720 3.281012 1.888663 0.980209 4.010728 4.241695 2.832323 3.058015 3.467647 3.086241 2.845857 3.085405 2.806948 3.056882 0.000000 4.181637 5.478271 3.435098 4.553433 3.889975 4.781855 3.468536 2.133596 1.547070 3.451859 3.760004 1.861879 2.187354 3.099008 2.219269 2.955341 3.109005 3.169485 3.239902 0.979965 0.000000 BF3H11O6(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7247,-.3653,.0206;-3.1346,-.2608,.1298;-1.1395,.0192,1.2689;-1.3921,-1.726,-.2144;-1.198,.5096,-1.0075;-1.7705,.5385,-1.7831;-.4963,3.0998,.7246;1.8928,.55,-1.1793;1.57,2.133,.2185;2.0305,-2.3287,-.3453;2.9677,-2.5184,-.475;1.5513,-.6143,1.8295;.6058,-.4312,1.6992;1.8354,-1.5735,-.9487;1.758,-1.285,1.145;1.4355,-.0604,-1.7933;.489,.0823,-1.5822;-.074,2.8788,-.1146;-.5376,2.0702,-.4247;2.3972,1.6131,.298;2.1656,.8839,.9103; 0.9522635 0.6890775 0.5475099 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.80D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.150974845726 -783.183920723312 -0.032945877586 -783.184085378394 -0.000164655082 -783.184242881053 -0.000157502659 -783.184251707976 -0.000008826923 -783.184252590614 -0.000000882638 -783.184252612755 -0.000000022141 -783.184252624281 -0.000000011526 -783.184252624253 0.000000000027 -783.184252624 9 7.805358778611e+02 -3.201243404223e+03 9.736242551409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1256.500S Wed Jun 28 09:05:18 2023 -24.63754 -24.63084 -24.62785 -19.12089 -19.11914 -19.11485 -19.11344 -19.11150 -19.10811 -6.83636 -1.18460 -1.14392 -1.13794 -1.01652 -1.01060 -1.00231 -0.99770 -0.99506 -0.98405 -0.56515 -0.53238 -0.52812 -0.52247 -0.51752 -0.51645 -0.51108 -0.48745 -0.48363 -0.42916 -0.42095 -0.41098 -0.40599 -0.40257 -0.39419 -0.39202 -0.38828 -0.37772 -0.37487 -0.35997 -0.34811 -0.32122 -0.32041 -0.31531 -0.31415 -0.31350 -0.30850 -0.00165 0.02698 0.02973 0.03304 0.06993 0.08019 0.08665 0.09560 0.11363 0.13198 0.13409 0.13573 0.14164 0.15075 0.15457 0.15945 0.16871 0.18132 0.18569 0.19275 0.19557 0.20455 0.21366 0.21737 0.22795 0.23357 0.24058 0.24234 0.24853 0.25299 0.26311 0.26647 0.27064 0.27268 0.27786 0.28281 0.28372 0.28908 0.29306 0.30198 0.30641 0.32595 0.33481 0.35178 0.35972 0.38132 0.39175 0.39847 0.41611 0.42378 0.43283 0.44825 0.45863 0.46633 0.48109 0.48357 0.49113 0.50018 0.51519 0.52600 0.52943 0.53555 0.54478 0.54894 0.56718 0.57798 0.59511 0.59678 0.60964 0.61359 0.61925 0.62950 0.64652 0.65305 0.67326 0.68168 0.69432 0.71381 0.72496 0.74208 0.74656 0.75273 0.76489 0.77804 0.79498 0.81210 0.83013 0.84814 0.85800 0.87251 0.88716 0.90202 0.91658 0.92048 0.93103 0.94475 0.95627 0.97169 0.97850 0.99348 1.00437 1.00988 1.01563 1.02882 1.03318 1.04219 1.04270 1.05810 1.06914 1.07338 1.07720 1.08272 1.09395 1.10038 1.11278 1.13074 1.13337 1.14478 1.15508 1.16664 1.17273 1.17933 1.19669 1.21701 1.22543 1.22876 1.23425 1.24542 1.26074 1.28163 1.29025 1.29863 1.31275 1.31869 1.32740 1.33385 1.34489 1.35998 1.36772 1.37358 1.37748 1.39536 1.39629 1.41163 1.41587 1.42969 1.44539 1.45198 1.46000 1.48628 1.49282 1.49963 1.51434 1.53517 1.53991 1.55589 1.56421 1.58480 1.59764 1.60167 1.60962 1.65170 1.65972 1.67162 1.68384 1.70902 1.72295 1.74933 1.76063 1.77171 1.79171 1.81103 1.81929 1.84656 1.86977 1.90330 1.93289 1.97927 2.00140 2.01294 2.06128 2.08335 2.09964 2.17018 2.19463 2.20171 2.20686 2.21867 2.24092 2.28239 2.31697 2.34100 2.34408 2.42109 2.51020 2.53711 2.60065 2.67688 2.68953 2.71430 2.74136 2.75091 2.77008 2.78105 2.79877 2.81529 2.83254 2.86040 2.88603 2.90854 2.92578 2.99743 3.08019 3.13601 3.14863 3.16780 3.19110 3.20760 3.24106 3.26120 3.26603 3.29714 3.31105 3.32358 3.33279 3.35239 3.38585 3.38801 3.41472 3.43729 3.45071 3.46932 3.47498 3.49179 3.50555 3.51081 3.55331 3.56070 3.58305 3.59633 3.60566 3.62117 3.64685 3.80945 3.82688 3.83572 3.90722 3.91941 3.95813 4.00049 4.04942 4.06451 4.10204 4.11332 4.12067 4.14905 4.19043 4.19806 4.22487 4.23766 4.24333 4.28200 4.33394 4.35324 4.36493 4.37509 4.41060 4.63398 4.64698 4.65420 4.65767 4.66688 4.67973 4.68754 4.69987 4.71269 4.72422 4.74347 4.75705 4.77369 4.80076 4.81128 4.83292 4.83895 4.88540 4.89381 4.90590 4.91458 4.92295 4.94068 4.96445 4.98647 5.01543 5.02423 5.02624 5.03205 5.05304 5.07879 5.08599 5.12214 5.13575 5.16616 5.17803 5.20668 5.22258 5.22632 5.23636 5.26298 5.27159 5.28512 5.30049 5.31829 5.32721 5.33463 5.36026 5.37123 5.37556 5.39438 5.41409 5.42075 5.43041 5.43453 5.45461 5.49308 5.50880 5.53830 5.58031 5.59397 5.59667 5.61329 5.61954 5.63067 5.63773 5.64585 5.67973 5.71411 5.72506 5.77018 5.78401 5.81377 5.82755 5.87132 5.88492 5.89327 5.94222 5.97656 6.10165 6.38730 6.41951 6.47753 6.50303 6.54800 6.55348 6.65835 6.66027 6.66200 6.66526 6.67867 6.71835 6.72850 6.74711 6.80550 6.86771 6.88395 6.90576 6.94545 6.95635 6.97552 6.98946 7.00315 7.01318 7.02824 7.05985 7.07628 7.08125 7.10724 7.12390 7.14571 7.15268 7.22471 7.34520 7.36441 7.39055 7.41720 7.43653 7.65956 8.04672 8.06992 14.35670 14.37058 14.37933 14.38377 14.38677 14.39043 14.39400 14.40240 14.40669 14.41415 14.44674 14.45253 14.46322 14.47181 14.47530 14.49983 14.54414 14.58006 14.66292 14.68007 14.68669 14.69676 14.71106 14.73362 14.99449 15.07231 15.07913 15.08735 15.09295 15.09696 15.99228 19.33965 19.34995 19.36443 19.36717 19.37458 19.39499 19.40442 19.41645 19.44400 19.46961 19.48478 19.55948 19.57419 19.62958 19.64292 50.01475 50.03457 50.05254 50.07202 50.07782 50.18910 66.99432 67.06840 67.07282 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.265087 -0.558684 -0.469574 -0.522795 -0.966391 0.306166 0.286525 0.382784 0.451350 -0.781025 0.292709 -0.768492 0.335103 0.467877 0.417864 -0.845452 0.467322 -0.772666 0.472374 -0.876231 0.416150 -1.00000 0.2934 1.9482 -1.8040 2.6714 -84.5380 -79.5009 -72.2930 -15.4646 2.2018 4.5089 -5.7607 -0.7236 6.4843 -15.4646 2.2018 4.5089 33.0123 -1.9982 -8.7395 -10.2873 -29.5721 -21.7265 -33.2232 8.6853 17.4905 2.9899 -1386.6102 -994.5020 -501.7620 -170.5229 -12.9089 -65.0673 54.2238 14.7230 14.5584 -349.9143 -301.3458 -211.8622 4.8353 -23.3807 0.4956 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-078 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF34 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1842526 RMSD=7.447e-09 Dipole=0.2644396,0.3150001,0.9671889 Quadrupole=-8.9364517,7.1306876,1.8057641,1.876539,-9.6796253,-1.6873267 PG=C01 [X(B1F3H11O6)] 0 -1.6558801557 -0.0055030793 -0.0493976828 0 -3.0046101677 -0.3192069216 0.2559062003 0 -0.9693189562 -1.2157911217 -0.3843459102 0 -1.6384837711 0.8351151324 -1.194160137 0 -0.9744658544 0.5965674257 1.0789159421 0 -1.5454419815 1.2069934101 1.5599745981 0 0.3256059955 -1.9888017521 2.4308895295 0 2.0434511617 1.1070318069 0.6144685444 0 2.113690755 -0.8669276412 1.4283970792 0 1.5616814778 1.6284221418 -2.3004944371 0 2.4302048102 1.9400847471 -2.5828123316 0 1.5278222252 -1.1151824461 -1.6921390898 0 0.6433362149 -1.1929126962 -1.297156761 0 1.5235226892 1.8157548361 -1.3331045573 0 1.5639762337 -0.1880036055 -2.0085952804 0 1.4473401726 1.8646010992 0.4430585762 0 0.5614509122 1.499527718 0.6493274577 0 0.6676226071 -1.0924910478 2.5365354327 0 0.029049449 -0.5209211874 2.0564436178 0 2.8071130198 -0.6119969792 0.7842038254 0 2.4352118922 -0.8702521492 -0.0848907931