Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization acidity/ CONF23 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:-1.0889,.4902,.2755;-1.1689,-.9107,.3026;-.5107,.885,-.9549;-2.4048,1.0209,.3045;-.3239,.9225,1.4168;-.2083,1.8779,1.4319;.5073,-2.662,1.6711;-1.9123,2.6107,-2.3939;2.5574,.069,.0302;1.4427,-2.3555,-1.2672;1.8949,-1.4842,-1.2228;2.2312,-.1363,1.7444;1.3472,.278,1.6996;.5113,-2.1277,-1.351;2.0293,-1.0929,1.7338;-2.7838,2.8504,-2.0678;-2.8626,2.3307,-1.2607;1.432,-2.8152,1.4527;1.4566,-2.7326,.4749;2.6033,.1159,-.9525;1.8335,.6435,-1.19; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141465/Gau-2293.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141465/" 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/ CONF23 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 13 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4034 1.4157 1.4192 1.4404 2.0916 0.9625 1.8132 0.9624 0.961 1.757 0.9849 0.9826 0.9625 1.7825 1.7706 0.9773 0.9778 1.8445 0.9632 0.9816 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 4 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 13 13 14 19 19 13 15 15 17 16 15 19 19 11 21 21 108.5706 108.6638 108.3341 106.9874 112.8334 111.3482 114.95 111.9698 120.4224 103.869 103.8513 98.0383 98.2023 94.2257 98.1651 103.1476 102.9399 161.268 97.3451 103.7001 93.733 95.2013 103.5845 97.9102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 10 5 12 10 12 10 5 12 10 9 11 13 15 19 9 11 13 15 19 20 20 12 18 18 20 20 12 18 18 1 1 7 1 1 1 1 7 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.5287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.4022 175.8703 170.1514 173.0736 185.0889 175.5279 173.6913 175.3682 183.2174 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 8 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 4 4 4 5 5 5 5 5 5 17 12 12 12 12 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 17 6 13 6 13 6 13 16 9 15 9 15 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 4 -124.9483 -7.9044 115.8097 177.8756 55.4207 57.64 -64.8149 -62.6862 174.8589 3.39 43.2183 -55.2046 -82.4948 179.0823 106.0629 8.6417 1.2623 -96.1589 92.4811 -11.6262 -6.8433 -110.9506 -112.1887 -8.3264 -17.3918 86.4705 -90.7821 7.4083 12.7014 110.8918 1.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 644.2340691884 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= 2.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 58 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00133 0.00161 0.00177 0.00369 0.00441 0.00548 0.00735 0.01047 0.01181 0.01404 0.01587 0.01806 0.02163 0.02645 0.02920 0.03411 0.03678 0.04557 0.04937 0.05450 0.05785 0.06150 0.06301 0.06670 0.06736 0.07186 0.07659 0.08207 0.08277 0.09114 0.10175 0.10790 0.11576 0.12562 0.13489 0.16720 0.18396 0.19108 0.24532 0.24938 0.30976 0.39783 0.43421 0.44609 0.48557 0.49520 0.50754 0.50887 0.53944 0.54734 0.54903 0.55181 0.55460 0.56897 0.58510 1.09079 -7.66930413e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.68852 2.71153 2.71027 2.70653 3.50613 1.82241 3.45210 1.82363 1.82333 3.47065 1.85655 1.85178 1.83571 3.40609 3.55726 1.85238 1.85077 3.48871 1.83583 1.85942 1.83484 1.88639 1.88715 1.90025 1.85631 1.97069 1.95994 2.01021 1.94638 2.08335 1.82801 1.79493 1.71045 1.73893 1.60070 1.71629 1.82691 1.81631 3.12726 1.91268 1.83487 1.61282 1.60184 1.79729 1.59372 2.93182 2.89030 3.18705 3.05360 3.03833 3.23203 3.02999 3.06715 3.00273 3.30112 -2.37238 -0.34993 1.81392 -3.02941 1.11770 1.15865 -0.97743 -0.94013 -3.07621 -2.37650 0.49558 -1.22051 -1.67864 2.88845 2.54375 0.63410 0.73126 -1.17839 1.38790 -0.41063 -0.35756 -2.15609 -2.40920 -0.55844 -0.79653 1.05423 -1.42641 0.15982 0.39793 1.98416 2.55051 0.00005 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00003 -0.00009 -0.00000 0.00000 -0.00006 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00017 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00010 -0.00000 -0.00009 -0.00000 -0.00001 0.00023 -0.00019 -0.00000 0.00005 0.00010 -0.00000 -0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00005 -0.00002 0.00016 -0.00004 -0.00022 -0.00020 -0.00022 -0.00022 -0.00016 -0.00023 -0.00017 -0.00023 -0.00016 -0.00627 0.00020 0.00030 0.00023 0.00033 -0.00037 -0.00018 -0.00034 -0.00015 0.00002 0.00003 0.00012 0.00013 0.00013 0.00013 0.00012 0.00012 -0.00005 -0.00005 -0.00005 -0.00006 0.00604 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00005 -0.00000 0.00002 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00003 -0.00009 -0.00000 0.00000 -0.00006 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00017 0.00002 -0.00002 -0.00004 -0.00001 -0.00003 -0.00010 -0.00000 -0.00009 -0.00000 -0.00001 0.00023 -0.00019 -0.00000 0.00005 0.00010 -0.00000 -0.00002 -0.00006 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00005 -0.00002 0.00016 -0.00004 -0.00022 -0.00020 -0.00022 -0.00022 -0.00016 -0.00023 -0.00017 -0.00023 -0.00016 -0.00627 0.00020 0.00030 0.00023 0.00033 -0.00037 -0.00018 -0.00034 -0.00015 0.00002 0.00003 0.00012 0.00013 0.00013 0.00013 0.00012 0.00012 -0.00005 -0.00005 -0.00005 -0.00006 0.00604 2.68851 2.71154 2.71027 2.70653 3.50608 1.82241 3.45212 1.82363 1.82334 3.47067 1.85655 1.85178 1.83571 3.40612 3.55718 1.85237 1.85078 3.48865 1.83583 1.85942 1.83484 1.88641 1.88715 1.90025 1.85631 1.97067 1.95994 2.01038 1.94640 2.08333 1.82797 1.79492 1.71042 1.73883 1.60070 1.71620 1.82691 1.81630 3.12750 1.91249 1.83486 1.61287 1.60194 1.79729 1.59371 2.93176 2.89032 3.18707 3.05358 3.03830 3.23207 3.03003 3.06713 3.00289 3.30108 -2.37260 -0.35013 1.81370 -3.02963 1.11754 1.15842 -0.97760 -0.94036 -3.07638 -2.38276 0.49577 -1.22022 -1.67841 2.88878 2.54339 0.63392 0.73092 -1.17854 1.38792 -0.41060 -0.35744 -2.15596 -2.40907 -0.55831 -0.79641 1.05435 -1.42646 0.15977 0.39788 1.98410 2.55654 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.000843 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.503572e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 13 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4227 1.4349 1.4342 1.4322 1.8554 0.9644 1.8268 0.965 0.9649 1.8366 0.9824 0.9799 0.9714 1.8024 1.8824 0.9802 0.9794 1.8461 0.9715 0.984 0.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 4 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 13 13 14 19 19 13 15 15 17 16 15 19 19 11 21 21 108.0825 108.1258 108.8763 106.3587 112.9119 112.2961 115.1768 111.5194 119.3671 104.7375 102.8417 98.0016 99.6333 91.7136 98.3361 104.674 104.0667 179.1791 109.5882 105.1303 92.4078 91.7788 102.9774 91.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 12 10 5 12 10 12 10 5 12 9 11 13 15 19 9 11 13 15 20 20 12 18 18 20 20 12 18 1 1 7 1 1 1 1 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.9809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.6021 182.6044 174.9585 174.0834 185.1817 173.6055 175.7349 172.0436 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 4 4 4 5 5 5 5 5 5 17 12 12 12 12 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 6 13 6 13 6 13 16 9 15 9 15 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 -135.9275 -20.0494 103.9297 -173.5722 64.0396 66.3856 -56.0026 -53.8657 -176.254 -136.1632 28.3945 -69.9303 -96.1792 165.496 145.7464 36.3314 41.8983 -67.5168 79.5207 -23.5273 -20.4867 -123.5346 -138.037 -31.9962 -45.638 60.4028 -81.7272 9.1573 22.7996 113.6841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0197889069 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:-1.0889,.4902,.2755;-1.1689,-.9107,.3026;-.5107,.885,-.9549;-2.4048,1.0209,.3045;-.3239,.9225,1.4168;-.2083,1.8779,1.4319;.5073,-2.6619,1.6711;-1.9123,2.6107,-2.3939;2.5574,.069,.0302;1.4427,-2.3555,-1.2672;1.8949,-1.4842,-1.2228;2.2312,-.1363,1.7444;1.3472,.278,1.6996;.5113,-2.1277,-1.3509;2.0293,-1.0929,1.7338;-2.7838,2.8504,-2.0677;-2.8626,2.3307,-1.2607;1.432,-2.8152,1.4527;1.4566,-2.7326,.4749;2.6033,.1159,-.9524;1.8335,.6435,-1.19; 0.000000 1.403442 0.000000 1.415673 2.288946 0.000000 1.419196 2.293153 2.278644 0.000000 1.440436 2.305711 2.379413 2.361638 0.000000 2.009632 3.158262 2.602752 2.613500 0.962498 0.000000 3.798926 2.783805 4.529218 4.889961 3.688353 4.602151 0.000000 3.507104 4.497062 2.648154 3.170337 4.460303 4.251708 7.083738 0.000000 3.678699 3.862522 3.324094 5.060098 3.309487 3.589669 3.788567 5.684552 0.000000 4.109329 3.372243 3.796595 5.354746 4.590194 5.285111 3.098815 6.098178 2.967109 0.000000 3.878890 3.470205 3.386989 5.205301 4.205063 4.772247 3.418659 5.712577 2.102692 0.982624 0.000000 3.684205 3.773518 3.980925 4.990507 2.785091 3.178941 3.058796 6.468352 1.756987 3.823155 3.276350 0.000000 2.829814 3.113771 3.296533 4.071361 1.813243 2.247427 3.057698 5.729077 2.072471 3.968171 3.456279 0.977284 0.000000 3.472651 2.652995 3.205921 4.599767 4.202615 4.930228 3.068957 5.423433 3.304469 0.962495 1.531270 4.062681 3.973954 0.000000 3.788960 3.508591 4.194449 5.115923 3.114465 3.731463 2.186832 6.803706 2.128627 3.308202 2.985416 0.977784 1.531619 3.590399 0.000000 3.732851 4.729960 3.204401 3.019643 4.680869 4.452733 7.429487 0.960967 6.377020 6.753200 6.433733 6.971631 6.154350 6.012772 7.291650 0.000000 2.982154 3.977318 2.777563 2.091607 3.949327 3.807948 6.699142 1.505218 6.013150 6.363633 6.098218 6.408080 5.540714 5.591846 6.679742 0.963171 0.000000 4.320449 3.422635 4.823106 5.545723 4.129753 4.971554 0.962404 7.444459 3.407094 2.758448 3.023885 2.810805 3.104209 3.029941 1.844485 7.890861 7.230905 0.000000 4.111636 3.200345 4.359100 5.387774 4.173365 4.994431 1.528779 6.937528 3.042701 1.782474 2.152349 2.992082 3.252003 2.143162 2.145077 7.457617 6.877820 0.981568 0.000000 3.909001 4.105918 3.207603 5.242155 3.851296 4.085939 4.358054 5.356510 0.984862 2.748382 1.770644 2.734076 2.938987 3.093377 3.001104 6.143532 5.905653 3.968336 3.386113 0.000000 3.272785 3.695608 2.368247 4.509829 3.395175 3.544923 4.568464 4.398786 1.530713 3.025349 2.128874 3.062196 2.952950 3.074711 3.406199 5.192306 4.990431 4.371224 3.783103 0.963097 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:-1.0613,-.6584,-.0794;-.2266,-.9222,-1.1764;-1.2147,.7435,.0435;-2.3476,-1.1943,-.3482;-.476,-1.2614,1.0905;-.9919,-1.0839,1.8834;2.4629,-1.637,-1.1062;-3.7066,1.6394,.0692;1.796,1.125,1.3998;2.1745,1.4193,-1.5283;1.9647,1.709,-.6131;2.1409,-.5639,1.7401;1.2233,-.8588,1.5785;1.33,1.1105,-1.8716;2.5959,-.7841,.9031;-4.4069,.9972,-.0746;-3.9225,.1738,-.1975;3.1756,-1.0536,-.8271;2.8831,-.1673,-1.1312;1.5404,2.0198,1.0776;.5833,1.9626,.9868; 1.2128834 0.4815010 0.4561726 -24.63118 -24.62998 -24.62957 -19.12234 -19.12075 -19.11972 -19.11919 -19.10994 -19.10520 -6.83678 -1.18810 -1.14326 -1.14089 -1.02310 -1.01277 -1.00915 -1.00663 -0.99564 -0.98725 -0.56244 -0.53081 -0.52744 -0.52482 -0.52436 -0.51973 -0.51596 -0.49017 -0.48501 -0.42932 -0.41567 -0.40994 -0.40811 -0.40411 -0.39878 -0.39729 -0.39056 -0.37696 -0.37252 -0.35877 -0.34511 -0.32170 -0.32134 -0.32062 -0.31735 -0.31218 -0.30528 -0.00407 0.02025 0.02952 0.03241 0.07454 0.08354 0.08704 0.10236 0.11422 0.12547 0.13076 0.13878 0.14439 0.15275 0.16348 0.16999 0.17187 0.17467 0.17841 0.18136 0.18374 0.18728 0.20164 0.20544 0.20935 0.22657 0.23971 0.24203 0.25315 0.25624 0.25922 0.26728 0.27243 0.27536 0.27837 0.28567 0.29095 0.30480 0.31036 0.31673 0.32714 0.34501 0.35479 0.36412 0.37594 0.38243 0.40268 0.42456 0.44065 0.45271 0.46692 0.48454 0.49788 0.50117 0.52016 0.52847 0.53159 0.54559 0.55946 0.56538 0.57843 0.58319 0.59901 0.60872 0.61581 0.64375 0.64554 0.67446 0.67838 0.76279 0.94785 0.96522 0.96619 0.97263 0.98461 0.98837 0.99336 0.99782 1.00833 1.01476 1.02288 1.03967 1.06146 1.06534 1.07293 1.08436 1.11029 1.11910 1.13039 1.17372 1.22218 1.23562 1.24229 1.27870 1.28950 1.29306 1.31687 1.32770 1.34422 1.35124 1.35631 1.37477 1.38161 1.38980 1.40162 1.41153 1.41810 1.42773 1.42967 1.44766 1.46083 1.47827 1.48171 1.48938 1.50140 1.52092 1.53559 1.55408 1.56738 1.61837 1.63347 1.65894 1.68331 1.68982 1.71940 1.74999 1.75240 1.77555 1.78038 1.81877 1.97645 1.99657 2.03512 2.04357 2.05668 2.08145 2.13374 2.14175 2.19498 2.23008 2.28719 2.32021 2.32453 2.37917 2.39496 2.43069 2.46987 2.49622 2.63186 2.65792 2.66441 2.68326 2.69535 2.72584 2.74771 2.76525 2.79092 2.79458 3.07652 3.08664 3.10623 3.12025 3.12883 3.13561 3.14048 3.14480 3.14810 3.15574 3.16411 3.22580 3.24110 3.32120 3.34663 3.35754 3.35963 3.36829 3.52668 3.67280 3.68784 3.71824 3.74497 3.78379 3.79285 3.80808 3.81621 3.82369 3.84535 3.85097 3.86824 3.88702 3.90037 3.91203 3.92259 3.92816 3.95325 3.97088 3.98770 4.11737 4.23954 4.26822 4.37466 4.66101 4.67492 4.93727 5.02289 5.02615 5.04416 5.07715 5.08383 5.31447 5.35514 5.36006 5.40932 5.43543 5.47356 5.57157 5.62308 5.67331 5.69120 5.70215 5.75827 6.31890 6.34052 6.36630 6.39908 6.42710 6.47478 6.49946 6.57780 6.62838 14.58387 49.86715 49.90349 49.91646 49.92805 49.94845 49.97463 66.83652 66.84822 66.85964 1-A. -0.6636 0.1026 0.7426 1.0011 -123.7244 -76.1293 -70.7325 -2.8351 -7.1034 0.2242 -33.5290 14.0661 19.4629 -2.8351 -7.1034 0.2242 68.6899 -11.4928 -7.8094 -21.9794 -23.9921 11.8485 -33.7038 -8.0392 -5.3929 6.9020 -3194.1420 -630.5184 -479.5729 206.3885 25.6945 -84.6198 6.6379 -44.3536 5.9325 -522.7518 -510.4485 -205.1661 18.5958 -14.4352 -8.3355 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:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; 0.000000 1.422705 0.000000 1.434880 2.313053 0.000000 1.434212 2.313146 2.296752 0.000000 1.432231 2.322463 2.389627 2.380524 0.000000 1.998652 3.172240 2.664375 2.567324 0.964377 0.000000 4.911657 4.113646 5.548723 6.111973 4.470749 5.302944 0.000000 3.705992 4.829916 3.001541 3.207605 4.503012 4.172979 8.471041 0.000000 3.570055 3.813395 3.081125 4.948602 3.319636 3.693589 4.148532 5.698673 0.000000 3.732304 2.848226 3.649140 4.973489 4.183722 5.019148 3.221461 6.555363 2.976728 0.000000 3.620939 3.099968 3.242231 4.943250 3.994032 4.710751 3.648308 6.123223 2.150240 0.979917 0.000000 3.704190 3.939871 3.883141 5.031096 2.804787 3.184166 3.293612 6.465196 1.836589 3.714268 3.271160 0.000000 2.820377 3.200847 3.203337 4.094045 1.826772 2.272320 3.472686 5.736068 2.107509 3.664704 3.307051 0.980236 0.000000 2.906448 1.892758 3.046663 4.076281 3.498797 4.373506 3.313723 5.930550 3.133749 0.971414 1.525457 3.677220 3.374264 0.000000 3.970082 3.849239 4.271751 5.332159 3.217597 3.802248 2.352467 7.059063 2.203139 3.231016 2.988177 0.979388 1.551275 3.295334 0.000000 3.677374 4.782195 3.335163 2.826779 4.478212 4.142652 8.575580 0.964866 6.200158 6.858204 6.538023 6.759484 5.940693 6.131444 7.316013 0.000000 2.786284 3.875311 2.697422 1.855365 3.647241 3.425046 7.697873 1.526560 5.637824 6.123234 5.879968 6.070430 5.205508 5.340671 6.561780 0.971480 0.000000 4.859419 4.173953 5.255885 6.177951 4.450407 5.239800 0.965025 8.225468 3.433562 2.776788 3.019691 2.817631 3.191938 3.085338 1.846146 8.436695 7.614028 0.000000 4.349929 3.543440 4.630996 5.673171 4.222636 5.069047 1.547627 7.631143 3.104645 1.802424 2.168107 2.975226 3.189122 2.185949 2.128160 7.866347 7.057472 0.983963 0.000000 3.678132 3.883760 2.858219 4.986553 3.787387 4.157765 4.748423 5.371706 0.982446 2.838096 1.882423 2.802384 2.934259 3.060086 3.078682 5.963973 5.478818 4.014516 3.485109 0.000000 2.913533 3.307894 1.920517 4.129289 3.244011 3.573011 5.045425 4.433427 1.528523 2.967996 2.137771 3.069967 2.882298 2.896429 3.439407 5.006106 4.521681 4.448606 3.849190 0.970954 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:-1.0607,-.6142,.045;-.2277,-1.2796,-.897;-1.1993,.7523,-.3701;-2.3705,-1.1939,-.0298;-.4823,-.745,1.3487;-1.0658,-.3938,2.0315;3.7102,-1.7728,.1852;-4.0926,1.5108,-.1191;1.5592,1.7537,.5686;2.07,.1038,-1.8558;1.8685,.948,-1.4008;1.9854,.4955,1.8368;1.1425,.0177,1.6885;1.2935,-.4427,-1.6508;2.6493,-.0068,1.3209;-4.5138,.649,-.0143;-3.7727,.021,-.0256;3.794,-.8138,.1181;3.233,-.56,-.6495;1.2266,2.2551,-.208;.3172,1.929,-.3049; 1.3672922 0.4567267 0.4457762 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= 2.49D-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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 -2.61075106e-01 4.03560347e-02 2.92150895e-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 0.003679823 0.001353331 0.005100795 -0.000124897 -0.009472759 0.000126749 0.006064494 0.002921863 -0.007569843 -0.010085418 0.004666349 -0.001520236 0.003445880 0.000332750 0.002859592 -0.000875137 0.001519290 -0.000408048 -0.003405114 -0.000079407 0.001599831 0.004147888 -0.000665087 -0.002323727 0.000434924 0.000131099 0.001744376 0.001638184 -0.002825643 -0.000494191 0.001402399 0.001706706 -0.000314950 0.003334782 0.000302003 0.001279429 -0.004148244 0.001681686 -0.000522341 -0.004108309 0.000497496 -0.000463258 0.000220597 -0.002083277 0.000358872 -0.003093739 0.002858700 -0.001755932 -0.000356492 -0.003496420 0.005566349 0.002692311 -0.000849078 0.001732241 0.000341299 -0.000075093 -0.002334736 0.002811177 -0.000885127 -0.001309353 -0.004016409 0.002460617 -0.001351620 0.010085418 0.003110302 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.142524867783 -783.142526395707 -0.000001527924 -783.142526404257 -0.000000008550 -783.142526409709 -0.000000005452 -783.142526410617 -0.000000000908 -783.142526410629 -0.000000000012 -783.142526411 6 7.806428070190e+02 -3.163127914456e+03 9.538356474595e+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) PT22194.200S Wed Jun 28 09:21:41 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.989523 -0.470721 -0.492479 -0.490299 -0.819719 0.314041 0.307709 0.313855 0.403199 -0.724246 0.411962 -0.826813 0.415862 0.309770 0.399254 -0.653834 0.335519 -0.711721 0.401296 -0.721399 0.309243 -1.00000 -24.64282 -24.64096 -24.63857 -19.12088 -19.11942 -19.11866 -19.11508 -19.11218 -19.10924 -6.85061 -1.19413 -1.15267 -1.14806 -1.01839 -1.00705 -1.00564 -1.00525 -0.99827 -0.98779 -0.57258 -0.53241 -0.52988 -0.52936 -0.52377 -0.51950 -0.51272 -0.49339 -0.48960 -0.43419 -0.42433 -0.41800 -0.40663 -0.40590 -0.39600 -0.39478 -0.39040 -0.38217 -0.37734 -0.36721 -0.35263 -0.32171 -0.31904 -0.31851 -0.31596 -0.31371 -0.30884 -0.00261 0.02011 0.03260 0.03507 0.06821 0.08644 0.09336 0.10828 0.11223 0.12500 0.13376 0.14029 0.14574 0.14909 0.16250 0.16990 0.17546 0.17800 0.18074 0.18421 0.18557 0.19324 0.20101 0.20323 0.21102 0.22275 0.23377 0.24689 0.24864 0.25279 0.25939 0.26414 0.27468 0.27868 0.28099 0.28616 0.28732 0.29725 0.30767 0.31382 0.32069 0.32211 0.34429 0.35633 0.36695 0.38466 0.39531 0.40824 0.43507 0.46956 0.47915 0.48393 0.49519 0.50960 0.51139 0.52650 0.53519 0.55171 0.55909 0.56767 0.57653 0.58227 0.59912 0.61137 0.63302 0.63931 0.65004 0.67641 0.67823 0.76964 0.95178 0.95834 0.96437 0.96976 0.98406 0.99675 1.00148 1.01177 1.02058 1.03427 1.04584 1.05268 1.05827 1.06233 1.08167 1.08908 1.09946 1.12657 1.14228 1.17864 1.22869 1.23701 1.25423 1.26186 1.28097 1.29151 1.30288 1.32085 1.32897 1.33935 1.35376 1.36086 1.37541 1.38186 1.38323 1.39630 1.41256 1.41418 1.42238 1.43984 1.44676 1.45664 1.46676 1.47758 1.49895 1.51285 1.52093 1.53533 1.57535 1.57886 1.62046 1.64579 1.66261 1.67954 1.72307 1.73086 1.75897 1.77249 1.79089 1.80853 1.92354 2.00032 2.03810 2.05060 2.06829 2.10163 2.17046 2.20887 2.22160 2.25341 2.28003 2.33124 2.33989 2.37210 2.40404 2.43022 2.45863 2.47408 2.59856 2.62959 2.66878 2.69070 2.70154 2.72328 2.73405 2.74157 2.76731 2.80428 3.07720 3.08440 3.09867 3.09899 3.12437 3.12816 3.14172 3.14507 3.15154 3.15821 3.16630 3.20583 3.23693 3.31066 3.33445 3.33916 3.35482 3.38757 3.52008 3.67510 3.68903 3.70750 3.75539 3.78550 3.79280 3.81211 3.81993 3.82821 3.84217 3.84747 3.87634 3.88361 3.90204 3.91116 3.92950 3.93407 3.94134 3.95081 3.96997 4.09686 4.20719 4.23422 4.35106 4.64610 4.65962 4.94037 5.01423 5.02913 5.04879 5.07268 5.07854 5.30366 5.34266 5.34837 5.40835 5.44552 5.46560 5.56249 5.63972 5.66571 5.69599 5.70311 5.75593 6.31600 6.34002 6.37783 6.39604 6.42648 6.48426 6.50459 6.62307 6.67721 14.55023 49.87997 49.88210 49.90826 49.92413 49.93680 49.96202 66.82766 66.84127 66.85927 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 0.984050 -0.476065 -0.490251 -0.465915 -0.776803 0.317492 0.317083 0.312622 0.381385 -0.737622 0.370935 -0.822053 0.410219 0.335638 0.417058 -0.684072 0.345548 -0.744608 0.411600 -0.723028 0.316789 -1.00000 3.24149959e-01 -5.63663999e-01 6.21647507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8239 -1.4327 1.5801 2.2865 -117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322 -29.3096 16.3515 12.9582 -15.5834 -3.3284 -1.1322 91.1166 -28.8033 5.0904 -4.6573 -18.5292 0.5818 -36.2688 -5.7281 -1.4374 -1.4877 -3459.1384 -549.4857 -518.2385 -41.1264 6.9408 -120.2744 5.4016 -15.9230 -6.3644 -372.1464 -518.8155 -163.6408 -17.6493 6.1188 -13.7424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1425264 6.079E-9 2.259E-5 -15.8308362,4.9894026,10.8414335,15.6799327,-7.4798791,0.6777103 C01 [X(B1F3H11O6)] -0.0354997 -0.1167054 0.8912663 0.000028354 0.000058812 -0.000011318 0.000006787 -0.000046811 -0.000029717 -0.000022840 0.000004694 0.000007069 -0.000003752 0.000017360 -0.000025180 0.000009189 -0.000024055 0.000039100 -0.000024162 0.000014628 -0.000008084 -0.000012451 -0.000026916 -0.000009996 0.000028452 0.000015885 -0.000015506 -0.000005808 0.000005829 0.000019604 -0.000010494 -0.000003465 0.000009359 0.000042521 0.000030860 0.000001235 0.000022236 -0.000025874 -0.000001730 -0.000044584 -0.000012155 -0.000004001 -0.000004142 0.000003360 -0.000012584 -0.000019895 0.000033806 0.000034020 0.000023430 0.000013098 0.000039985 -0.000002774 -0.000023902 -0.000047836 -0.000008326 -0.000029643 0.000005835 -0.000010076 0.000012603 -0.000019819 -0.000012615 -0.000015195 0.000019786 0.000020950 -0.000002920 0.000009779 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:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; Gaussian 16 GINC-CIBELES09 LAMSABHI Optimization acidity/ CONF23 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:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; Optimization acidity/ CONF23 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/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 17 6 13 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4227 1.4349 1.4342 1.4322 1.8554 0.9644 1.8268 0.965 0.9649 1.8366 0.9824 0.9799 0.9714 1.8024 1.8824 0.9802 0.9794 1.8461 0.9715 0.984 0.971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 11 11 14 9 9 13 8 4 7 7 15 9 9 11 1 1 1 1 1 1 4 5 5 5 10 10 10 12 12 12 16 17 18 18 18 20 20 20 3 4 5 4 5 5 17 6 13 13 14 19 19 13 15 15 17 16 15 19 19 11 21 21 108.0825 108.1258 108.8763 106.3587 112.9119 112.2961 115.1768 111.5194 119.3671 104.7375 102.8417 98.0016 99.6333 91.7136 98.3361 104.674 104.0667 179.1791 109.5882 105.1303 92.4078 91.7788 102.9774 91.3135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 10 5 12 10 12 10 5 12 10 9 11 13 15 19 9 11 13 15 19 20 20 12 18 18 20 20 12 18 18 1 1 7 1 1 1 1 7 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.9809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.6021 182.6044 174.9585 174.0834 185.1817 173.6055 175.7349 172.0436 189.1401 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 2 3 5 2 2 3 3 4 4 1 1 1 6 6 11 11 14 14 14 14 19 19 9 9 13 13 13 13 15 15 8 1 1 1 1 1 1 1 1 1 4 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 4 4 4 5 5 5 5 5 5 17 12 12 12 12 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 17 17 17 17 6 13 6 13 6 13 16 9 15 9 15 7 15 7 15 9 21 9 21 7 19 7 19 11 21 11 21 4 -135.9275 -20.0494 103.9297 -173.5722 64.0396 66.3856 -56.0026 -53.8657 -176.254 -136.1632 28.3945 -69.9303 -96.1792 165.496 145.7464 36.3314 41.8983 -67.5168 79.5207 -23.5273 -20.4867 -123.5346 -138.037 -31.9962 -45.638 60.4028 -81.7272 9.1573 22.7996 113.6841 146.1334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00000 0.00009 0.00058 0.00117 0.00229 0.00277 0.00348 0.00400 0.00432 0.00611 0.00782 0.00806 0.00897 0.00937 0.00974 0.01084 0.01166 0.01242 0.01335 0.01362 0.01520 0.01634 0.01756 0.01909 0.02143 0.02285 0.02626 0.03814 0.04435 0.05287 0.06000 0.06848 0.06871 0.07607 0.08701 0.08814 0.13362 0.14302 0.14681 0.18405 0.21203 0.23843 0.25400 0.30785 0.38640 0.43500 0.45082 0.45676 0.46397 0.46869 0.49362 0.49773 0.50574 0.52588 0.52710 0.52898 1.05229 Angle between quadratic step and forces= 85.77 degrees. 1 2 3 4 0.02405852 0.00113903 0.00000918 0.00000000 0.00859829 0.00000767 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.68852 2.71153 2.71027 2.70653 3.50613 1.82241 3.45210 1.82363 1.82333 3.47065 1.85655 1.85178 1.83571 3.40609 3.55726 1.85238 1.85077 3.48871 1.83583 1.85942 1.83484 1.88639 1.88715 1.90025 1.85631 1.97069 1.95994 2.01021 1.94638 2.08335 1.82801 1.79493 1.71045 1.73893 1.60070 1.71629 1.82691 1.81631 3.12726 1.91268 1.83487 1.61282 1.60184 1.79729 1.59372 2.93182 2.89030 3.18705 3.05360 3.03833 3.23203 3.02999 3.06715 3.00273 3.30112 -2.37238 -0.34993 1.81392 -3.02941 1.11770 1.15865 -0.97743 -0.94013 -3.07621 -2.37650 0.49558 -1.22051 -1.67864 2.88845 2.54375 0.63410 0.73126 -1.17839 1.38790 -0.41063 -0.35756 -2.15609 -2.40920 -0.55844 -0.79653 1.05423 -1.42641 0.15982 0.39793 1.98416 2.55051 0.00005 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00014 0.00020 0.00014 -0.00333 0.00010 0.00062 -0.00002 0.00001 -0.00074 0.00007 0.00016 -0.00003 -0.00175 -0.00300 0.00005 -0.00023 0.00384 0.00003 0.00010 -0.00000 0.00049 -0.00041 -0.00010 -0.00048 -0.00005 0.00053 -0.01087 0.00041 -0.00293 -0.00027 -0.00015 -0.00046 0.00068 0.00068 0.00186 0.00037 0.00067 -0.00602 0.00380 0.00012 -0.00108 -0.00053 -0.00008 0.00153 0.00091 -0.00097 0.00211 0.00052 0.00030 0.00074 0.00148 -0.00028 -0.00379 -0.00066 -0.04958 -0.04945 -0.04951 -0.00610 -0.00369 -0.00662 -0.00421 -0.00635 -0.00393 0.20614 0.00199 -0.00006 0.00420 0.00215 0.00639 0.00255 0.00651 0.00267 -0.00112 -0.00101 -0.00178 -0.00168 -0.00039 -0.00041 0.00035 0.00033 -0.00149 -0.00005 -0.00101 0.00042 -0.10803 0.00002 -0.00014 0.00020 0.00014 -0.00333 0.00010 0.00062 -0.00002 0.00001 -0.00074 0.00007 0.00016 -0.00003 -0.00175 -0.00300 0.00005 -0.00023 0.00384 0.00003 0.00010 -0.00000 0.00049 -0.00041 -0.00010 -0.00048 -0.00005 0.00053 -0.01087 0.00041 -0.00293 -0.00027 -0.00015 -0.00046 0.00068 0.00068 0.00186 0.00036 0.00067 -0.00602 0.00380 0.00013 -0.00108 -0.00053 -0.00008 0.00153 0.00091 -0.00097 0.00211 0.00052 0.00030 0.00074 0.00148 -0.00028 -0.00379 -0.00066 -0.04958 -0.04945 -0.04951 -0.00610 -0.00369 -0.00663 -0.00421 -0.00635 -0.00393 0.20614 0.00199 -0.00006 0.00420 0.00215 0.00639 0.00255 0.00651 0.00267 -0.00112 -0.00101 -0.00178 -0.00168 -0.00039 -0.00041 0.00035 0.00033 -0.00149 -0.00005 -0.00101 0.00042 -0.10803 2.68855 2.71139 2.71047 2.70667 3.50280 1.82251 3.45272 1.82361 1.82335 3.46991 1.85662 1.85194 1.83568 3.40434 3.55427 1.85243 1.85055 3.49255 1.83586 1.85952 1.83484 1.88689 1.88674 1.90015 1.85582 1.97064 1.96046 1.99935 1.94679 2.08042 1.82775 1.79478 1.70999 1.73961 1.60139 1.71815 1.82727 1.81697 3.12124 1.91647 1.83500 1.61174 1.60131 1.79722 1.59525 2.93273 2.88934 3.18915 3.05412 3.03863 3.23277 3.03147 3.06688 2.99893 3.30045 -2.42196 -0.39937 1.76441 -3.03551 1.11401 1.15202 -0.98164 -0.94648 -3.08015 -2.17036 0.49757 -1.22057 -1.67445 2.89060 2.55015 0.63666 0.73777 -1.17572 1.38678 -0.41164 -0.35934 -2.15776 -2.40959 -0.55885 -0.79618 1.05456 -1.42790 0.15977 0.39691 1.98458 2.44247 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000015 0.112329 0.024057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244068e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 645.5182434145 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) -0.0200751010 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422705 0.000000 1.434880 2.313053 0.000000 1.434212 2.313146 2.296752 0.000000 1.432231 2.322463 2.389627 2.380524 0.000000 1.998652 3.172240 2.664375 2.567324 0.964377 0.000000 4.911657 4.113646 5.548723 6.111973 4.470749 5.302944 0.000000 3.705992 4.829916 3.001541 3.207605 4.503012 4.172979 8.471041 0.000000 3.570055 3.813395 3.081125 4.948602 3.319636 3.693589 4.148532 5.698673 0.000000 3.732304 2.848226 3.649140 4.973489 4.183722 5.019148 3.221461 6.555363 2.976728 0.000000 3.620939 3.099968 3.242231 4.943250 3.994032 4.710751 3.648308 6.123223 2.150240 0.979917 0.000000 3.704190 3.939871 3.883141 5.031096 2.804787 3.184166 3.293612 6.465196 1.836589 3.714268 3.271160 0.000000 2.820377 3.200847 3.203337 4.094045 1.826772 2.272320 3.472686 5.736068 2.107509 3.664704 3.307051 0.980236 0.000000 2.906448 1.892758 3.046663 4.076281 3.498797 4.373506 3.313723 5.930550 3.133749 0.971414 1.525457 3.677220 3.374264 0.000000 3.970082 3.849239 4.271751 5.332159 3.217597 3.802248 2.352467 7.059063 2.203139 3.231016 2.988177 0.979388 1.551275 3.295334 0.000000 3.677374 4.782195 3.335163 2.826779 4.478212 4.142652 8.575580 0.964866 6.200158 6.858204 6.538023 6.759484 5.940693 6.131444 7.316013 0.000000 2.786284 3.875311 2.697422 1.855365 3.647241 3.425046 7.697873 1.526560 5.637824 6.123234 5.879968 6.070430 5.205508 5.340671 6.561780 0.971480 0.000000 4.859419 4.173953 5.255885 6.177951 4.450407 5.239800 0.965025 8.225468 3.433562 2.776788 3.019691 2.817631 3.191938 3.085338 1.846146 8.436695 7.614028 0.000000 4.349929 3.543440 4.630996 5.673171 4.222636 5.069047 1.547627 7.631143 3.104645 1.802424 2.168107 2.975226 3.189122 2.185949 2.128160 7.866347 7.057472 0.983963 0.000000 3.678132 3.883760 2.858219 4.986553 3.787387 4.157765 4.748423 5.371706 0.982446 2.838096 1.882423 2.802384 2.934259 3.060086 3.078682 5.963973 5.478818 4.014516 3.485109 0.000000 2.913533 3.307894 1.920517 4.129289 3.244011 3.573011 5.045425 4.433427 1.528523 2.967996 2.137771 3.069967 2.882298 2.896429 3.439407 5.006106 4.521681 4.448606 3.849190 0.970954 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:-1.0607,-.6142,.045;-.2277,-1.2796,-.897;-1.1993,.7523,-.3701;-2.3705,-1.1939,-.0298;-.4823,-.745,1.3487;-1.0658,-.3938,2.0315;3.7102,-1.7728,.1852;-4.0926,1.5108,-.1191;1.5592,1.7537,.5686;2.07,.1038,-1.8558;1.8685,.948,-1.4008;1.9854,.4955,1.8368;1.1425,.0177,1.6885;1.2935,-.4427,-1.6508;2.6493,-.0068,1.3209;-4.5138,.649,-.0143;-3.7727,.021,-.0256;3.794,-.8138,.1181;3.233,-.56,-.6495;1.2266,2.2551,-.208;.3172,1.929,-.3049; 1.3672922 0.4567267 0.4457762 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= 2.49D-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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142526410618 -783.142526411 1 7.806428061392e+02 -3.163127890050e+03 9.538356239327e+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= 3.19D+01 1.26D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.95D+00 1.83D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 2.45D-02 2.26D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 7.69D-05 8.86D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 1.41D-07 4.82D-05. 43 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 1.97D-10 1.20D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 2.01D-13 5.48D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 2.54D-16 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 366 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.685 -2.193 82.587 0.014 -0.441 81.988 80.495 -1.606 78.917 -0.138 -0.101 75.743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3399.500S Wed Jun 28 09:28:48 2023 -24.64282 -24.64096 -24.63857 -19.12088 -19.11942 -19.11866 -19.11508 -19.11218 -19.10924 -6.85061 -1.19413 -1.15267 -1.14806 -1.01839 -1.00705 -1.00564 -1.00525 -0.99827 -0.98779 -0.57258 -0.53241 -0.52988 -0.52936 -0.52377 -0.51950 -0.51272 -0.49339 -0.48960 -0.43419 -0.42433 -0.41800 -0.40663 -0.40590 -0.39600 -0.39478 -0.39040 -0.38217 -0.37734 -0.36721 -0.35263 -0.32171 -0.31904 -0.31851 -0.31596 -0.31371 -0.30884 -0.00261 0.02011 0.03260 0.03507 0.06821 0.08644 0.09336 0.10828 0.11223 0.12500 0.13376 0.14029 0.14574 0.14909 0.16250 0.16990 0.17546 0.17800 0.18074 0.18421 0.18557 0.19324 0.20101 0.20323 0.21102 0.22275 0.23377 0.24689 0.24864 0.25279 0.25939 0.26414 0.27468 0.27868 0.28099 0.28616 0.28732 0.29725 0.30767 0.31382 0.32069 0.32211 0.34429 0.35633 0.36695 0.38466 0.39531 0.40824 0.43507 0.46956 0.47915 0.48393 0.49519 0.50960 0.51139 0.52650 0.53519 0.55171 0.55909 0.56767 0.57653 0.58227 0.59912 0.61137 0.63302 0.63931 0.65004 0.67641 0.67823 0.76964 0.95178 0.95834 0.96437 0.96976 0.98406 0.99675 1.00148 1.01177 1.02058 1.03427 1.04584 1.05268 1.05827 1.06233 1.08167 1.08908 1.09946 1.12657 1.14228 1.17864 1.22869 1.23701 1.25423 1.26186 1.28097 1.29151 1.30288 1.32085 1.32897 1.33935 1.35376 1.36086 1.37541 1.38186 1.38323 1.39630 1.41256 1.41418 1.42238 1.43984 1.44676 1.45664 1.46676 1.47758 1.49895 1.51285 1.52093 1.53533 1.57535 1.57886 1.62046 1.64579 1.66261 1.67954 1.72307 1.73086 1.75897 1.77249 1.79089 1.80853 1.92354 2.00032 2.03810 2.05060 2.06829 2.10163 2.17046 2.20887 2.22160 2.25341 2.28003 2.33124 2.33989 2.37210 2.40404 2.43022 2.45863 2.47408 2.59856 2.62959 2.66878 2.69070 2.70154 2.72328 2.73405 2.74157 2.76731 2.80428 3.07720 3.08440 3.09867 3.09899 3.12437 3.12816 3.14172 3.14507 3.15154 3.15821 3.16630 3.20583 3.23693 3.31066 3.33445 3.33916 3.35482 3.38757 3.52008 3.67510 3.68903 3.70750 3.75539 3.78550 3.79280 3.81211 3.81993 3.82821 3.84217 3.84747 3.87634 3.88361 3.90204 3.91116 3.92950 3.93407 3.94134 3.95081 3.96997 4.09686 4.20719 4.23422 4.35106 4.64610 4.65962 4.94037 5.01423 5.02913 5.04879 5.07268 5.07854 5.30366 5.34266 5.34837 5.40835 5.44552 5.46560 5.56249 5.63972 5.66571 5.69599 5.70311 5.75593 6.31600 6.34002 6.37783 6.39604 6.42648 6.48426 6.50459 6.62307 6.67721 14.55023 49.87997 49.88210 49.90826 49.92413 49.93680 49.96202 66.82766 66.84127 66.85927 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 0.984051 -0.476065 -0.490251 -0.465915 -0.776804 0.317492 0.317083 0.312622 0.381385 -0.737622 0.370935 -0.822053 0.410219 0.335638 0.417058 -0.684072 0.345548 -0.744608 0.411600 -0.723028 0.316789 -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 0.984051 -0.476065 -0.490251 -0.465915 -0.459312 -0.031049 0.005224 -0.025903 -0.015925 -0.024855 -1.00000 3.24149724e-01 -5.63664019e-01 6.21647303e-01 8.56853016e+01 -2.19299184e+00 8.25866600e+01 1.39511248e-02 -4.40912489e-01 8.19879763e+01 -18.3079 -11.0446 -3.6038 -0.0004 0.0006 0.0008 10.9358 27.7650 37.3035 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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-0.1098013 0.1105 -1.1203108 0.026489 -0.0807411 0.0477393 -1.0933714 0.4024247 -0.0732921 0.1542769 -0.0793724 0.4466189 -0.1168306 0.179736 -0.1101115 0.9498742 -0.8787143 -0.1268927 -0.0517054 -0.155057 -1.0780808 0.0584737 -0.0534029 0.0538063 -1.0737376 0.6007745 -0.0221641 -0.0239225 -0.0183166 0.4330085 -0.0049362 0.0535348 -0.0296198 0.3757392 81.78607|-1.389105|84.8615579|0.7108325|-2.0285181|83.61231 0.000028305 0.000058829 -0.000011364 0.000006797 -0.000046751 -0.000029711 -0.000022871 0.000004657 0.000007135 -0.000003664 0.000017326 -0.000025173 0.000009172 -0.000024070 0.000039057 -0.000024160 0.000014641 -0.000008079 -0.000012469 -0.000026921 -0.000009983 0.000028462 0.000015887 -0.000015515 -0.000005806 0.000005827 0.000019629 -0.000010491 -0.000003468 0.000009360 0.000042523 0.000030860 0.000001237 0.000022210 -0.000025895 -0.000001742 -0.000044558 -0.000012163 -0.000003992 -0.000004149 0.000003363 -0.000012582 -0.000019895 0.000033838 0.000034019 0.000023421 0.000013119 0.000039984 -0.000002775 -0.000023927 -0.000047823 -0.000008305 -0.000029642 0.000005835 -0.000010080 0.000012604 -0.000019836 -0.000012597 -0.000015200 0.000019769 0.000020927 -0.000002913 0.000009774 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:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; 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/ CONF23 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 46 645.5182434145 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) -0.0200751010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422705 0.000000 1.434880 2.313053 0.000000 1.434212 2.313146 2.296752 0.000000 1.432231 2.322463 2.389627 2.380524 0.000000 1.998652 3.172240 2.664375 2.567324 0.964377 0.000000 4.911657 4.113646 5.548723 6.111973 4.470749 5.302944 0.000000 3.705992 4.829916 3.001541 3.207605 4.503012 4.172979 8.471041 0.000000 3.570055 3.813395 3.081125 4.948602 3.319636 3.693589 4.148532 5.698673 0.000000 3.732304 2.848226 3.649140 4.973489 4.183722 5.019148 3.221461 6.555363 2.976728 0.000000 3.620939 3.099968 3.242231 4.943250 3.994032 4.710751 3.648308 6.123223 2.150240 0.979917 0.000000 3.704190 3.939871 3.883141 5.031096 2.804787 3.184166 3.293612 6.465196 1.836589 3.714268 3.271160 0.000000 2.820377 3.200847 3.203337 4.094045 1.826772 2.272320 3.472686 5.736068 2.107509 3.664704 3.307051 0.980236 0.000000 2.906448 1.892758 3.046663 4.076281 3.498797 4.373506 3.313723 5.930550 3.133749 0.971414 1.525457 3.677220 3.374264 0.000000 3.970082 3.849239 4.271751 5.332159 3.217597 3.802248 2.352467 7.059063 2.203139 3.231016 2.988177 0.979388 1.551275 3.295334 0.000000 3.677374 4.782195 3.335163 2.826779 4.478212 4.142652 8.575580 0.964866 6.200158 6.858204 6.538023 6.759484 5.940693 6.131444 7.316013 0.000000 2.786284 3.875311 2.697422 1.855365 3.647241 3.425046 7.697873 1.526560 5.637824 6.123234 5.879968 6.070430 5.205508 5.340671 6.561780 0.971480 0.000000 4.859419 4.173953 5.255885 6.177951 4.450407 5.239800 0.965025 8.225468 3.433562 2.776788 3.019691 2.817631 3.191938 3.085338 1.846146 8.436695 7.614028 0.000000 4.349929 3.543440 4.630996 5.673171 4.222636 5.069047 1.547627 7.631143 3.104645 1.802424 2.168107 2.975226 3.189122 2.185949 2.128160 7.866347 7.057472 0.983963 0.000000 3.678132 3.883760 2.858219 4.986553 3.787387 4.157765 4.748423 5.371706 0.982446 2.838096 1.882423 2.802384 2.934259 3.060086 3.078682 5.963973 5.478818 4.014516 3.485109 0.000000 2.913533 3.307894 1.920517 4.129289 3.244011 3.573011 5.045425 4.433427 1.528523 2.967996 2.137771 3.069967 2.882298 2.896429 3.439407 5.006106 4.521681 4.448606 3.849190 0.970954 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:-1.0607,-.6142,.045;-.2277,-1.2796,-.897;-1.1993,.7523,-.3701;-2.3705,-1.1939,-.0298;-.4823,-.745,1.3487;-1.0658,-.3938,2.0315;3.7102,-1.7728,.1852;-4.0926,1.5108,-.1191;1.5592,1.7537,.5686;2.07,.1038,-1.8558;1.8685,.948,-1.4008;1.9854,.4955,1.8368;1.1425,.0177,1.6885;1.2935,-.4427,-1.6508;2.6493,-.0068,1.3209;-4.5138,.649,-.0143;-3.7727,.021,-.0256;3.794,-.8138,.1181;3.233,-.56,-.6495;1.2266,2.2551,-.208;.3172,1.929,-.3049; 1.3672922 0.4567267 0.4457762 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= 2.49D-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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142526410605 -783.142526411 1 7.806428061175e+02 -3.163127887380e+03 9.538356212842e+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. PT63.300S Wed Jun 28 09:28:56 2023 -24.64282 -24.64096 -24.63857 -19.12088 -19.11942 -19.11866 -19.11508 -19.11218 -19.10924 -6.85061 -1.19413 -1.15267 -1.14806 -1.01839 -1.00705 -1.00564 -1.00525 -0.99827 -0.98779 -0.57258 -0.53241 -0.52988 -0.52936 -0.52377 -0.51950 -0.51272 -0.49339 -0.48960 -0.43419 -0.42433 -0.41800 -0.40663 -0.40590 -0.39600 -0.39478 -0.39040 -0.38217 -0.37734 -0.36721 -0.35263 -0.32171 -0.31904 -0.31851 -0.31596 -0.31371 -0.30884 -0.00261 0.02011 0.03260 0.03507 0.06821 0.08644 0.09336 0.10828 0.11223 0.12500 0.13376 0.14029 0.14574 0.14909 0.16250 0.16990 0.17546 0.17800 0.18074 0.18421 0.18557 0.19324 0.20101 0.20323 0.21102 0.22275 0.23377 0.24689 0.24864 0.25279 0.25939 0.26414 0.27468 0.27868 0.28099 0.28616 0.28732 0.29725 0.30767 0.31382 0.32069 0.32211 0.34429 0.35633 0.36695 0.38466 0.39531 0.40824 0.43507 0.46956 0.47915 0.48393 0.49519 0.50960 0.51139 0.52650 0.53519 0.55171 0.55909 0.56767 0.57653 0.58227 0.59912 0.61137 0.63302 0.63931 0.65004 0.67641 0.67823 0.76964 0.95178 0.95834 0.96437 0.96976 0.98406 0.99675 1.00148 1.01177 1.02058 1.03427 1.04584 1.05268 1.05827 1.06233 1.08167 1.08908 1.09946 1.12657 1.14228 1.17864 1.22869 1.23701 1.25423 1.26186 1.28097 1.29151 1.30288 1.32085 1.32897 1.33935 1.35376 1.36086 1.37541 1.38186 1.38323 1.39630 1.41256 1.41418 1.42238 1.43984 1.44676 1.45664 1.46676 1.47758 1.49895 1.51285 1.52093 1.53533 1.57535 1.57886 1.62046 1.64579 1.66261 1.67954 1.72307 1.73086 1.75897 1.77249 1.79089 1.80853 1.92354 2.00032 2.03810 2.05060 2.06829 2.10163 2.17046 2.20887 2.22160 2.25341 2.28003 2.33124 2.33989 2.37210 2.40404 2.43022 2.45863 2.47408 2.59856 2.62959 2.66878 2.69070 2.70154 2.72328 2.73405 2.74157 2.76731 2.80428 3.07720 3.08440 3.09867 3.09899 3.12437 3.12816 3.14172 3.14507 3.15154 3.15821 3.16630 3.20583 3.23693 3.31066 3.33445 3.33916 3.35482 3.38757 3.52008 3.67510 3.68903 3.70750 3.75539 3.78550 3.79280 3.81211 3.81993 3.82821 3.84217 3.84747 3.87634 3.88361 3.90204 3.91116 3.92950 3.93407 3.94134 3.95081 3.96997 4.09686 4.20719 4.23422 4.35106 4.64610 4.65962 4.94037 5.01423 5.02913 5.04879 5.07268 5.07854 5.30366 5.34266 5.34837 5.40835 5.44552 5.46560 5.56249 5.63972 5.66571 5.69599 5.70311 5.75593 6.31600 6.34002 6.37783 6.39604 6.42648 6.48426 6.50459 6.62307 6.67721 14.55023 49.87997 49.88210 49.90826 49.92413 49.93680 49.96202 66.82766 66.84127 66.85927 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 0.984051 -0.476065 -0.490251 -0.465915 -0.776803 0.317492 0.317083 0.312622 0.381385 -0.737622 0.370935 -0.822053 0.410219 0.335638 0.417058 -0.684072 0.345548 -0.744608 0.411600 -0.723028 0.316789 -1.00000 0.8239 -1.4327 1.5801 2.2865 -117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322 -29.3096 16.3515 12.9582 -15.5834 -3.3284 -1.1322 91.1166 -28.8033 5.0904 -4.6573 -18.5292 0.5818 -36.2688 -5.7281 -1.4374 -1.4877 -3459.1384 -549.4857 -518.2385 -41.1264 6.9408 -120.2743 5.4016 -15.9230 -6.3644 -372.1464 -518.8155 -163.6408 -17.6493 6.1188 -13.7424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF23 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1425264 RMSD=1.850e-09 Dipole=-0.0354996,-0.1167056,0.8912662 Quadrupole=-15.8308358,4.9894024,10.8414334,15.6799318,-7.4798793,0.6777096 PG=C01 [X(B1F3H11O6)] 0 -1.130113093 0.4258831702 -0.0397100454 0 -1.2306019454 -0.987976184 -0.1621555951 0 -0.3632258353 0.9156136711 -1.1491817234 0 -2.4451000904 0.9805943 -0.1813774596 0 -0.5412320383 0.7405580876 1.227367582 0 -0.5458815089 1.6905122689 1.3934676363 0 1.3522632219 -3.2029944434 2.1496808313 0 -1.7563232301 3.3382556923 -2.2443239513 0 2.4241080935 0.0998311523 -0.1202998763 0 1.0934483894 -2.4251446338 -0.9657289184 0 1.6434976031 -1.6309018854 -1.1296270391 0 2.1156225846 -0.0328941755 1.6853250454 0 1.1744379382 0.2168035067 1.5726967109 0 0.2270043337 -2.0457871576 -0.7443511385 0 2.1063758813 -1.0096577547 1.7563734002 0 -2.6216488227 3.2756997422 -1.8221091064 0 -2.5555072015 2.4830029797 -1.2644085401 0 2.063133019 -2.8487894324 1.6015243895 0 1.6890036743 -2.8049523138 0.6925204776 0 2.3765407859 0.1027006804 -1.1015893372 0 1.5068758305 0.49743157 -1.2765795795 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:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; 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/ CONF23 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 46 645.5182434145 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) -0.0200751010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422705 0.000000 1.434880 2.313053 0.000000 1.434212 2.313146 2.296752 0.000000 1.432231 2.322463 2.389627 2.380524 0.000000 1.998652 3.172240 2.664375 2.567324 0.964377 0.000000 4.911657 4.113646 5.548723 6.111973 4.470749 5.302944 0.000000 3.705992 4.829916 3.001541 3.207605 4.503012 4.172979 8.471041 0.000000 3.570055 3.813395 3.081125 4.948602 3.319636 3.693589 4.148532 5.698673 0.000000 3.732304 2.848226 3.649140 4.973489 4.183722 5.019148 3.221461 6.555363 2.976728 0.000000 3.620939 3.099968 3.242231 4.943250 3.994032 4.710751 3.648308 6.123223 2.150240 0.979917 0.000000 3.704190 3.939871 3.883141 5.031096 2.804787 3.184166 3.293612 6.465196 1.836589 3.714268 3.271160 0.000000 2.820377 3.200847 3.203337 4.094045 1.826772 2.272320 3.472686 5.736068 2.107509 3.664704 3.307051 0.980236 0.000000 2.906448 1.892758 3.046663 4.076281 3.498797 4.373506 3.313723 5.930550 3.133749 0.971414 1.525457 3.677220 3.374264 0.000000 3.970082 3.849239 4.271751 5.332159 3.217597 3.802248 2.352467 7.059063 2.203139 3.231016 2.988177 0.979388 1.551275 3.295334 0.000000 3.677374 4.782195 3.335163 2.826779 4.478212 4.142652 8.575580 0.964866 6.200158 6.858204 6.538023 6.759484 5.940693 6.131444 7.316013 0.000000 2.786284 3.875311 2.697422 1.855365 3.647241 3.425046 7.697873 1.526560 5.637824 6.123234 5.879968 6.070430 5.205508 5.340671 6.561780 0.971480 0.000000 4.859419 4.173953 5.255885 6.177951 4.450407 5.239800 0.965025 8.225468 3.433562 2.776788 3.019691 2.817631 3.191938 3.085338 1.846146 8.436695 7.614028 0.000000 4.349929 3.543440 4.630996 5.673171 4.222636 5.069047 1.547627 7.631143 3.104645 1.802424 2.168107 2.975226 3.189122 2.185949 2.128160 7.866347 7.057472 0.983963 0.000000 3.678132 3.883760 2.858219 4.986553 3.787387 4.157765 4.748423 5.371706 0.982446 2.838096 1.882423 2.802384 2.934259 3.060086 3.078682 5.963973 5.478818 4.014516 3.485109 0.000000 2.913533 3.307894 1.920517 4.129289 3.244011 3.573011 5.045425 4.433427 1.528523 2.967996 2.137771 3.069967 2.882298 2.896429 3.439407 5.006106 4.521681 4.448606 3.849190 0.970954 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:-1.0607,-.6142,.045;-.2277,-1.2796,-.897;-1.1993,.7523,-.3701;-2.3705,-1.1939,-.0298;-.4823,-.745,1.3487;-1.0658,-.3938,2.0315;3.7102,-1.7728,.1852;-4.0926,1.5108,-.1191;1.5592,1.7537,.5686;2.07,.1038,-1.8558;1.8685,.948,-1.4008;1.9854,.4955,1.8368;1.1425,.0177,1.6885;1.2935,-.4427,-1.6508;2.6493,-.0068,1.3209;-4.5138,.649,-.0143;-3.7727,.021,-.0256;3.794,-.8138,.1181;3.233,-.56,-.6495;1.2266,2.2551,-.208;.3172,1.929,-.3049; 1.3672922 0.4567267 0.4457762 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= 2.49D-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= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.142526410605 -783.142526411 1 7.806428061175e+02 -3.163127887380e+03 9.538356212842e+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. PT988.300S Wed Jun 28 09:31:17 2023 -24.64282 -24.64096 -24.63857 -19.12088 -19.11942 -19.11866 -19.11508 -19.11218 -19.10924 -6.85061 -1.19413 -1.15267 -1.14806 -1.01839 -1.00705 -1.00564 -1.00525 -0.99827 -0.98779 -0.57258 -0.53241 -0.52988 -0.52936 -0.52377 -0.51950 -0.51272 -0.49339 -0.48960 -0.43419 -0.42433 -0.41800 -0.40663 -0.40590 -0.39600 -0.39478 -0.39040 -0.38217 -0.37734 -0.36721 -0.35263 -0.32171 -0.31904 -0.31851 -0.31596 -0.31371 -0.30884 -0.00261 0.02011 0.03260 0.03507 0.06821 0.08644 0.09336 0.10828 0.11223 0.12500 0.13376 0.14029 0.14574 0.14909 0.16250 0.16990 0.17546 0.17800 0.18074 0.18421 0.18557 0.19324 0.20101 0.20323 0.21102 0.22275 0.23377 0.24689 0.24864 0.25279 0.25939 0.26414 0.27468 0.27868 0.28099 0.28616 0.28732 0.29725 0.30767 0.31382 0.32069 0.32211 0.34429 0.35633 0.36695 0.38466 0.39531 0.40824 0.43507 0.46956 0.47915 0.48393 0.49519 0.50960 0.51139 0.52650 0.53519 0.55171 0.55909 0.56767 0.57653 0.58227 0.59912 0.61137 0.63302 0.63931 0.65004 0.67641 0.67823 0.76964 0.95178 0.95834 0.96437 0.96976 0.98406 0.99675 1.00148 1.01177 1.02058 1.03427 1.04584 1.05268 1.05827 1.06233 1.08167 1.08908 1.09946 1.12657 1.14228 1.17864 1.22869 1.23701 1.25423 1.26186 1.28097 1.29151 1.30288 1.32085 1.32897 1.33935 1.35376 1.36086 1.37541 1.38186 1.38323 1.39630 1.41256 1.41418 1.42238 1.43984 1.44676 1.45664 1.46676 1.47758 1.49895 1.51285 1.52093 1.53533 1.57535 1.57886 1.62046 1.64579 1.66261 1.67954 1.72307 1.73086 1.75897 1.77249 1.79089 1.80853 1.92354 2.00032 2.03810 2.05060 2.06829 2.10163 2.17046 2.20887 2.22160 2.25341 2.28003 2.33124 2.33989 2.37210 2.40404 2.43022 2.45863 2.47408 2.59856 2.62959 2.66878 2.69070 2.70154 2.72328 2.73405 2.74157 2.76731 2.80428 3.07720 3.08440 3.09867 3.09899 3.12437 3.12816 3.14172 3.14507 3.15154 3.15821 3.16630 3.20583 3.23693 3.31066 3.33445 3.33916 3.35482 3.38757 3.52008 3.67510 3.68903 3.70750 3.75539 3.78550 3.79280 3.81211 3.81993 3.82821 3.84217 3.84747 3.87634 3.88361 3.90204 3.91116 3.92950 3.93407 3.94134 3.95081 3.96997 4.09686 4.20719 4.23422 4.35106 4.64610 4.65962 4.94037 5.01423 5.02913 5.04879 5.07268 5.07854 5.30366 5.34266 5.34837 5.40835 5.44552 5.46560 5.56249 5.63972 5.66571 5.69599 5.70311 5.75593 6.31600 6.34002 6.37783 6.39604 6.42648 6.48426 6.50459 6.62307 6.67721 14.55023 49.87997 49.88210 49.90826 49.92413 49.93680 49.96202 66.82766 66.84127 66.85927 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 0.984051 -0.476065 -0.490251 -0.465915 -0.776803 0.317492 0.317083 0.312622 0.381385 -0.737622 0.370935 -0.822053 0.410219 0.335638 0.417058 -0.684072 0.345548 -0.744608 0.411600 -0.723028 0.316789 -1.00000 0.8239 -1.4327 1.5801 2.2865 -117.3240 -71.6628 -75.0562 -15.5834 -3.3284 -1.1322 -29.3096 16.3515 12.9582 -15.5834 -3.3284 -1.1322 91.1166 -28.8033 5.0904 -4.6573 -18.5292 0.5818 -36.2688 -5.7281 -1.4374 -1.4877 -3459.1384 -549.4857 -518.2385 -41.1264 6.9408 -120.2743 5.4016 -15.9230 -6.3644 -372.1464 -518.8155 -163.6408 -17.6493 6.1188 -13.7424 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/CONF23 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1425264 RMSD=1.850e-09 Dipole=-0.0354996,-0.1167056,0.8912662 Quadrupole=-15.8308358,4.9894024,10.8414334,15.6799318,-7.4798793,0.6777096 PG=C01 [X(B1F3H11O6)] 0 -1.130113093 0.4258831702 -0.0397100454 0 -1.2306019454 -0.987976184 -0.1621555951 0 -0.3632258353 0.9156136711 -1.1491817234 0 -2.4451000904 0.9805943 -0.1813774596 0 -0.5412320383 0.7405580876 1.227367582 0 -0.5458815089 1.6905122689 1.3934676363 0 1.3522632219 -3.2029944434 2.1496808313 0 -1.7563232301 3.3382556923 -2.2443239513 0 2.4241080935 0.0998311523 -0.1202998763 0 1.0934483894 -2.4251446338 -0.9657289184 0 1.6434976031 -1.6309018854 -1.1296270391 0 2.1156225846 -0.0328941755 1.6853250454 0 1.1744379382 0.2168035067 1.5726967109 0 0.2270043337 -2.0457871576 -0.7443511385 0 2.1063758813 -1.0096577547 1.7563734002 0 -2.6216488227 3.2756997422 -1.8221091064 0 -2.5555072015 2.4830029797 -1.2644085401 0 2.063133019 -2.8487894324 1.6015243895 0 1.6890036743 -2.8049523138 0.6925204776 0 2.3765407859 0.1027006804 -1.1015893372 0 1.5068758305 0.49743157 -1.2765795795 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:-1.1301,.4259,-.0397;-1.2306,-.988,-.1622;-.3632,.9156,-1.1492;-2.4451,.9806,-.1814;-.5412,.7406,1.2274;-.5459,1.6905,1.3935;1.3523,-3.203,2.1497;-1.7563,3.3383,-2.2443;2.4241,.0998,-.1203;1.0934,-2.4251,-.9657;1.6435,-1.6309,-1.1296;2.1156,-.0329,1.6853;1.1744,.2168,1.5727;.227,-2.0458,-.7444;2.1064,-1.0097,1.7564;-2.6216,3.2757,-1.8221;-2.5555,2.483,-1.2644;2.0631,-2.8488,1.6015;1.689,-2.805,.6925;2.3765,.1027,-1.1016;1.5069,.4974,-1.2766; 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/ CONF23 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 46 645.5182434145 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) -0.0200751010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422705 0.000000 1.434880 2.313053 0.000000 1.434212 2.313146 2.296752 0.000000 1.432231 2.322463 2.389627 2.380524 0.000000 1.998652 3.172240 2.664375 2.567324 0.964377 0.000000 4.911657 4.113646 5.548723 6.111973 4.470749 5.302944 0.000000 3.705992 4.829916 3.001541 3.207605 4.503012 4.172979 8.471041 0.000000 3.570055 3.813395 3.081125 4.948602 3.319636 3.693589 4.148532 5.698673 0.000000 3.732304 2.848226 3.649140 4.973489 4.183722 5.019148 3.221461 6.555363 2.976728 0.000000 3.620939 3.099968 3.242231 4.943250 3.994032 4.710751 3.648308 6.123223 2.150240 0.979917 0.000000 3.704190 3.939871 3.883141 5.031096 2.804787 3.184166 3.293612 6.465196 1.836589 3.714268 3.271160 0.000000 2.820377 3.200847 3.203337 4.094045 1.826772 2.272320 3.472686 5.736068 2.107509 3.664704 3.307051 0.980236 0.000000 2.906448 1.892758 3.046663 4.076281 3.498797 4.373506 3.313723 5.930550 3.133749 0.971414 1.525457 3.677220 3.374264 0.000000 3.970082 3.849239 4.271751 5.332159 3.217597 3.802248 2.352467 7.059063 2.203139 3.231016 2.988177 0.979388 1.551275 3.295334 0.000000 3.677374 4.782195 3.335163 2.826779 4.478212 4.142652 8.575580 0.964866 6.200158 6.858204 6.538023 6.759484 5.940693 6.131444 7.316013 0.000000 2.786284 3.875311 2.697422 1.855365 3.647241 3.425046 7.697873 1.526560 5.637824 6.123234 5.879968 6.070430 5.205508 5.340671 6.561780 0.971480 0.000000 4.859419 4.173953 5.255885 6.177951 4.450407 5.239800 0.965025 8.225468 3.433562 2.776788 3.019691 2.817631 3.191938 3.085338 1.846146 8.436695 7.614028 0.000000 4.349929 3.543440 4.630996 5.673171 4.222636 5.069047 1.547627 7.631143 3.104645 1.802424 2.168107 2.975226 3.189122 2.185949 2.128160 7.866347 7.057472 0.983963 0.000000 3.678132 3.883760 2.858219 4.986553 3.787387 4.157765 4.748423 5.371706 0.982446 2.838096 1.882423 2.802384 2.934259 3.060086 3.078682 5.963973 5.478818 4.014516 3.485109 0.000000 2.913533 3.307894 1.920517 4.129289 3.244011 3.573011 5.045425 4.433427 1.528523 2.967996 2.137771 3.069967 2.882298 2.896429 3.439407 5.006106 4.521681 4.448606 3.849190 0.970954 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:-1.0607,-.6142,.045;-.2277,-1.2796,-.897;-1.1993,.7523,-.3701;-2.3705,-1.1939,-.0298;-.4823,-.745,1.3487;-1.0658,-.3938,2.0315;3.7102,-1.7728,.1852;-4.0926,1.5108,-.1191;1.5592,1.7537,.5686;2.07,.1038,-1.8558;1.8685,.948,-1.4008;1.9854,.4955,1.8368;1.1425,.0177,1.6885;1.2935,-.4427,-1.6508;2.6493,-.0068,1.3209;-4.5138,.649,-.0143;-3.7727,.021,-.0256;3.794,-.8138,.1181;3.233,-.56,-.6495;1.2266,2.2551,-.208;.3172,1.929,-.3049; 1.3672922 0.4567267 0.4457762 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= 5.88D-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= 542 542 542 542 542 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.146764257547 -783.180018078030 -0.033253820483 -783.180186563234 -0.000168485205 -783.180343161500 -0.000156598266 -783.180352329337 -0.000009167836 -783.180353234262 -0.000000904926 -783.180353250960 -0.000000016698 -783.180353258622 -0.000000007661 -783.180353258694 -0.000000000072 -783.180353259 9 7.805265875775e+02 -3.163462992945e+03 9.542491185420e+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. PT1180S Wed Jun 28 09:33:45 2023 -24.64096 -24.63908 -24.63647 -19.12055 -19.11936 -19.11821 -19.11469 -19.11024 -19.10885 -6.84048 -1.19040 -1.14969 -1.14508 -1.01697 -1.00567 -1.00414 -1.00337 -0.99611 -0.98613 -0.56916 -0.53044 -0.52786 -0.52750 -0.52210 -0.51804 -0.51057 -0.49059 -0.48669 -0.43291 -0.42358 -0.41699 -0.40625 -0.40553 -0.39574 -0.39443 -0.39013 -0.38145 -0.37668 -0.36626 -0.35153 -0.32178 -0.31948 -0.31860 -0.31565 -0.31349 -0.30874 -0.00298 0.01957 0.03169 0.03449 0.06632 0.08470 0.09183 0.10534 0.11053 0.12221 0.13096 0.13787 0.14266 0.14610 0.16039 0.16404 0.17172 0.17371 0.17467 0.17951 0.18221 0.19022 0.19438 0.19816 0.20707 0.22039 0.23011 0.24030 0.24369 0.24766 0.25228 0.25878 0.26365 0.26620 0.27099 0.27511 0.28165 0.28333 0.29254 0.30087 0.30581 0.31488 0.33185 0.34307 0.35698 0.36359 0.38894 0.39439 0.40167 0.42498 0.43104 0.43272 0.44799 0.46582 0.48386 0.49144 0.49871 0.51000 0.52636 0.53285 0.53536 0.54493 0.55131 0.55763 0.57210 0.58698 0.59314 0.59481 0.60975 0.61698 0.62261 0.63198 0.65596 0.66186 0.66777 0.68149 0.68401 0.69083 0.70439 0.72817 0.74346 0.75457 0.76391 0.76833 0.77669 0.79136 0.80806 0.83559 0.84450 0.86751 0.86963 0.88455 0.88770 0.90838 0.92377 0.92629 0.93040 0.94441 0.95566 0.97243 0.98456 0.98951 1.00393 1.01065 1.01683 1.01785 1.02436 1.02777 1.03343 1.04372 1.04683 1.05842 1.06981 1.08160 1.09865 1.10752 1.11931 1.13074 1.14187 1.14519 1.14949 1.15522 1.16679 1.17253 1.18542 1.20146 1.20774 1.23039 1.23204 1.24100 1.25092 1.26786 1.27327 1.28226 1.29429 1.30946 1.31887 1.32430 1.34764 1.35245 1.36814 1.37842 1.39132 1.39592 1.40148 1.41376 1.41911 1.43134 1.44314 1.45496 1.47134 1.48470 1.50794 1.51594 1.52240 1.53930 1.54974 1.58083 1.58430 1.59909 1.60955 1.61422 1.64342 1.64582 1.66264 1.69301 1.70719 1.72348 1.73228 1.75070 1.76518 1.78203 1.80989 1.84391 1.87169 1.88267 1.91449 1.97366 1.98337 2.00590 2.02574 2.05740 2.10587 2.16625 2.18307 2.19801 2.20782 2.23178 2.24520 2.26442 2.29386 2.31852 2.32027 2.37243 2.49823 2.55735 2.57601 2.66600 2.67482 2.68872 2.71158 2.72099 2.76295 2.76878 2.78720 2.79405 2.81153 2.83026 2.86880 2.88298 2.91789 2.99474 3.03770 3.09621 3.10063 3.13560 3.16382 3.18527 3.19321 3.21328 3.22637 3.25704 3.26920 3.30427 3.32163 3.34160 3.35838 3.36888 3.38320 3.39844 3.41302 3.44022 3.46548 3.47299 3.48244 3.48941 3.50595 3.54410 3.56497 3.57576 3.58291 3.59581 3.63467 3.77161 3.80288 3.84172 3.89769 3.91342 3.93507 3.95368 3.97043 4.03318 4.05601 4.08998 4.10904 4.11591 4.14419 4.15260 4.19291 4.22563 4.23536 4.25764 4.31034 4.32549 4.34503 4.35997 4.40934 4.63397 4.64806 4.65211 4.67155 4.68444 4.69737 4.72196 4.72272 4.72471 4.73673 4.75672 4.77310 4.78871 4.81327 4.82687 4.84983 4.87616 4.88286 4.90446 4.90908 4.91321 4.93030 4.96641 4.99592 5.00008 5.00741 5.01514 5.02255 5.02633 5.03345 5.04213 5.07202 5.08024 5.08796 5.15388 5.15973 5.18630 5.19770 5.21100 5.22276 5.24259 5.25475 5.26240 5.28986 5.29403 5.30226 5.30738 5.34076 5.34725 5.35466 5.36380 5.37985 5.40471 5.42827 5.43831 5.45379 5.46450 5.46799 5.47835 5.52420 5.54545 5.59277 5.60056 5.60301 5.61812 5.63151 5.63761 5.65375 5.68893 5.71439 5.73640 5.75029 5.78598 5.80754 5.83044 5.85554 5.87736 5.90667 5.99672 6.08069 6.41734 6.45593 6.49507 6.52851 6.56859 6.59172 6.65350 6.65915 6.66841 6.68674 6.69665 6.71164 6.73886 6.77021 6.82479 6.85191 6.87007 6.92684 6.94310 6.95312 6.98264 6.98547 6.99622 7.02609 7.03527 7.06329 7.07283 7.09229 7.09726 7.11818 7.14175 7.15198 7.23440 7.31728 7.36626 7.40398 7.41803 7.43900 7.64259 8.06157 8.06938 14.32299 14.34105 14.35806 14.37282 14.37872 14.38180 14.38721 14.39370 14.40064 14.40441 14.40529 14.43879 14.44350 14.45241 14.46758 14.47262 14.49767 14.55006 14.64060 14.66439 14.68222 14.69343 14.71398 14.72141 14.99036 15.07030 15.08669 15.09665 15.09671 15.09982 16.01467 19.34434 19.36287 19.36646 19.37628 19.38602 19.40522 19.41833 19.43269 19.46375 19.49607 19.53097 19.56735 19.58742 19.62408 19.64400 50.01131 50.01386 50.05360 50.05978 50.06613 50.19024 66.98685 67.05647 67.06970 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 1.299247 -0.511513 -0.493407 -0.547868 -0.978002 0.295868 0.286311 0.308718 0.406747 -0.753456 0.382923 -0.891451 0.495085 0.338102 0.429337 -0.746318 0.408665 -0.769334 0.468398 -0.772103 0.344049 -1.00000 0.9199 -1.3103 1.5232 2.2098 -114.5284 -70.9417 -74.3493 -14.7715 -3.2621 -1.0679 -27.9219 15.6648 12.2572 -14.7715 -3.2621 -1.0679 87.0095 -27.2096 4.8576 -4.0424 -17.0516 1.1211 -34.3371 -5.2246 -1.6919 -1.4933 -3366.6614 -542.3454 -511.7158 -38.9094 7.9904 -114.9129 4.4172 -16.5049 -4.8480 -370.8525 -512.5720 -162.7544 -17.3676 6.2257 -11.9428 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF23water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1803533 RMSD=5.752e-09 Dipole=0.0189631,-0.1322962,0.859063 Quadrupole=-15.0182414,4.7679706,10.2502708,14.9294739,-7.207629,0.6507421 PG=C01 [X(B1F3H11O6)] 0 -1.130113093 0.4258831702 -0.0397100454 0 -1.2306019454 -0.987976184 -0.1621555951 0 -0.3632258353 0.9156136711 -1.1491817234 0 -2.4451000904 0.9805943 -0.1813774596 0 -0.5412320383 0.7405580876 1.227367582 0 -0.5458815089 1.6905122689 1.3934676363 0 1.3522632219 -3.2029944434 2.1496808313 0 -1.7563232301 3.3382556923 -2.2443239513 0 2.4241080935 0.0998311523 -0.1202998763 0 1.0934483894 -2.4251446338 -0.9657289184 0 1.6434976031 -1.6309018854 -1.1296270391 0 2.1156225846 -0.0328941755 1.6853250454 0 1.1744379382 0.2168035067 1.5726967109 0 0.2270043337 -2.0457871576 -0.7443511385 0 2.1063758813 -1.0096577547 1.7563734002 0 -2.6216488227 3.2756997422 -1.8221091064 0 -2.5555072015 2.4830029797 -1.2644085401 0 2.063133019 -2.8487894324 1.6015243895 0 1.6890036743 -2.8049523138 0.6925204776 0 2.3765407859 0.1027006804 -1.1015893372 0 1.5068758305 0.49743157 -1.2765795795