Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization acidity/ CONF10 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:-1.8006,-.2244,.1034;-1.7147,-1.6098,.3839;-1.3736,-.0197,-1.2235;-3.1467,.1493,.2181;-.9486,.5571,.9779;-1.3471,.6988,1.8424;2.1895,.0431,1.1073;.0147,2.0389,.5368;1.4217,-1.9493,.7998;1.457,-.8588,-1.9648;.5734,-.4744,-1.9451;2.73,1.0392,-.3239;2.0335,1.7073,-.1728;1.4094,-1.5557,-1.2789;2.332,.4145,-.9619;.6184,2.7745,.3181;.916,3.0982,1.1737;1.6978,-.4729,1.7794;.7887,-.1542,1.6635;1.1653,-2.649,.1616;.2021,-2.6148,.1745; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141438/Gau-21085.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141438/" 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/ CONF10 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 8 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4162 1.4088 1.4017 1.4497 0.9624 1.8216 1.8255 0.9797 0.9764 1.7932 0.9812 0.9637 0.979 1.842 0.9769 0.9776 1.8391 1.8248 0.962 0.9703 0.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 8 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 108.0788 107.6291 111.852 109.234 108.1616 111.7993 112.2038 127.1022 108.4628 103.0044 98.5517 97.6808 92.3377 92.4331 104.3367 95.6471 104.2107 101.2267 97.8255 102.4372 93.4912 92.9391 103.1227 97.0679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A35 A36 12 5 18 12 10 10 12 5 18 12 10 10 7 8 9 13 14 15 7 8 9 13 14 15 18 16 20 16 20 12 18 16 20 16 20 12 1 7 1 2 1 4 1 7 1 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 166.8685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.7326 170.5986 172.8788 171.5623 174.4291 180.2306 180.0588 174.9524 173.874 184.5548 174.0306 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 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 6 8 6 8 6 8 13 17 13 17 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 21 -79.9883 142.4846 161.102 23.5749 40.7969 -96.7301 -86.9053 171.0742 132.0664 30.046 86.3 -5.4993 -17.6314 -109.4308 -86.5407 16.6984 12.7909 116.0299 -39.7284 65.2847 51.8712 156.8844 122.7474 28.8146 18.4069 -75.5259 -22.0934 -118.9297 80.474 -16.3623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 662.5622318966 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= 2.27D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 26 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00364 0.00449 0.00522 0.00625 0.00742 0.00968 0.01246 0.01336 0.01904 0.02312 0.02393 0.02795 0.03244 0.03700 0.04513 0.04974 0.05639 0.05753 0.05948 0.06135 0.06162 0.06797 0.06879 0.07300 0.07522 0.07869 0.08206 0.08490 0.08939 0.09783 0.11556 0.11889 0.12452 0.14223 0.16024 0.18799 0.22616 0.25232 0.28367 0.34067 0.40542 0.43552 0.44853 0.48913 0.50055 0.50399 0.51015 0.51808 0.52348 0.54553 0.54847 0.55172 0.55646 0.57405 1.35054 2.99919 -2.66441428e-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 A35 A36 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 2.71081 2.69598 2.67359 2.73165 1.82244 3.41430 3.55869 1.85047 1.85455 3.44854 1.85695 1.83514 1.85151 3.50984 1.85184 1.85191 3.48480 3.54173 1.82369 1.85015 1.83455 1.87649 1.87942 1.95438 1.90267 1.89051 1.95821 1.95470 2.01790 2.01847 1.79227 1.66981 1.73621 1.56869 1.59554 1.82081 1.72153 1.83174 1.90678 1.74352 1.79814 1.61419 1.60291 1.79410 1.63218 2.87872 3.04518 2.92717 3.00126 2.89735 3.01732 3.13960 3.06870 3.06455 3.05836 3.20795 3.04667 -1.45386 2.46699 2.76303 0.40069 0.66196 -1.70038 -1.51199 2.82017 2.40903 0.45799 1.44705 -0.10785 -0.35710 -1.91200 -1.48492 0.30923 0.19395 1.98809 -0.57623 1.30892 0.99758 2.88273 2.13336 0.51081 0.31025 -1.31230 -0.36406 -1.99043 1.43271 -0.19365 -0.00008 -0.00002 0.00002 0.00006 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00005 -0.00013 -0.00001 -0.00002 0.00005 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00007 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00010 -0.00011 -0.00011 0.00025 -0.00000 -0.00060 0.00016 0.00000 0.00009 0.00040 -0.00000 0.00001 0.00002 0.00008 -0.00003 -0.00000 0.00085 0.00021 0.00003 0.00005 0.00006 0.00007 0.00006 -0.00012 0.00010 -0.00006 -0.00004 0.00002 0.00007 0.00007 -0.00005 0.00057 -0.00003 -0.00030 0.00053 -0.00001 -0.00021 -0.00008 0.00056 0.00006 0.00001 0.00041 0.00009 -0.00007 0.00042 0.00011 0.00032 -0.00083 0.00014 -0.00039 -0.00043 -0.00040 0.00029 0.00005 -0.00034 -0.00026 -0.00048 0.00024 0.00003 0.00026 0.00005 0.00020 -0.00001 0.00041 -0.00017 0.00029 -0.00028 -0.00054 -0.00027 -0.00054 -0.00027 -0.00082 -0.00090 -0.00027 -0.00035 -0.00033 -0.00039 0.00010 0.00004 0.00033 -0.00010 0.00037 -0.00007 0.00018 -0.00028 0.00021 -0.00024 -0.00012 -0.00006 0.00004 0.00005 0.00001 -0.00002 -0.00009 -0.00003 0.00000 0.00030 -0.00002 -0.00001 0.00002 -0.00028 0.00002 -0.00002 0.00016 0.00004 -0.00002 0.00002 -0.00008 0.00003 -0.00002 0.00003 -0.00004 0.00010 -0.00010 -0.00022 0.00019 -0.00002 -0.00006 0.00034 -0.00008 -0.00013 0.00000 0.00014 0.00032 0.00007 0.00014 -0.00032 -0.00000 0.00011 0.00008 0.00000 0.00012 0.00005 -0.00010 0.00019 -0.00029 0.00025 0.00004 0.00038 -0.00024 -0.00014 0.00011 0.00009 0.00009 0.00003 0.00010 -0.00009 -0.00002 -0.00004 0.00003 0.00016 -0.00011 0.00030 0.00002 0.00012 0.00024 0.00013 0.00026 -0.00014 -0.00014 0.00021 0.00020 -0.00004 0.00018 -0.00007 0.00015 0.00014 0.00004 0.00000 -0.00010 -0.00019 -0.00030 -0.00016 -0.00028 -0.00002 -0.00017 -0.00006 0.00030 0.00001 -0.00061 0.00007 -0.00002 0.00009 0.00070 -0.00003 0.00001 0.00004 -0.00020 -0.00001 -0.00002 0.00101 0.00026 0.00001 0.00007 -0.00002 0.00010 0.00004 -0.00009 0.00006 0.00004 -0.00013 -0.00020 0.00026 0.00005 -0.00011 0.00090 -0.00011 -0.00043 0.00053 0.00013 0.00011 -0.00001 0.00071 -0.00026 0.00001 0.00053 0.00017 -0.00007 0.00054 0.00016 0.00022 -0.00064 -0.00015 -0.00015 -0.00039 -0.00002 0.00004 -0.00009 -0.00023 -0.00017 -0.00039 0.00027 0.00013 0.00017 0.00003 0.00016 0.00002 0.00057 -0.00028 0.00059 -0.00025 -0.00043 -0.00002 -0.00041 -0.00001 -0.00096 -0.00104 -0.00007 -0.00014 -0.00037 -0.00021 0.00003 0.00019 0.00047 -0.00006 0.00037 -0.00016 -0.00001 -0.00058 0.00004 -0.00052 2.71078 2.69581 2.67353 2.73195 1.82246 3.41368 3.55876 1.85044 1.85465 3.44924 1.85692 1.83515 1.85155 3.50964 1.85183 1.85189 3.48581 3.54199 1.82370 1.85022 1.83452 1.87659 1.87946 1.95428 1.90272 1.89055 1.95808 1.95450 2.01816 2.01852 1.79216 1.67071 1.73610 1.56826 1.59607 1.82094 1.72164 1.83173 1.90749 1.74326 1.79815 1.61471 1.60309 1.79403 1.63273 2.87889 3.04540 2.92653 3.00112 2.89720 3.01693 3.13958 3.06874 3.06446 3.05814 3.20778 3.04628 -1.45359 2.46712 2.76320 0.40072 0.66212 -1.70035 -1.51141 2.81989 2.40962 0.45774 1.44662 -0.10787 -0.35751 -1.91201 -1.48588 0.30819 0.19388 1.98795 -0.57660 1.30871 0.99761 2.88291 2.13383 0.51075 0.31061 -1.31247 -0.36407 -1.99101 1.43276 -0.19418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000029 0.001478 0.000475 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.315963e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 8 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4345 1.4267 1.4148 1.4455 0.9644 1.8068 1.8832 0.9792 0.9814 1.8249 0.9827 0.9711 0.9798 1.8573 0.98 0.98 1.8441 1.8742 0.9651 0.9791 0.9708 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 8 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.5148 107.683 111.9775 109.0148 108.3184 112.197 111.996 115.6174 115.65 102.6892 95.6731 99.4777 89.8791 91.4176 104.3247 98.6366 104.9508 109.2505 99.8964 103.0261 92.4862 91.84 102.7946 93.5173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A34 A35 12 5 18 12 10 10 12 5 18 12 10 7 8 9 13 14 15 7 8 9 13 14 18 16 20 16 20 12 18 16 20 16 20 1 7 1 2 1 4 1 7 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.9388 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4759 167.7144 171.9597 166.0057 172.8798 179.8856 175.8234 175.5857 175.2314 183.8022 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 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 6 8 6 8 6 8 13 17 13 17 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 -83.3 141.3479 158.3099 22.9578 37.9278 -97.4243 -86.6304 161.5837 138.0271 26.2412 82.9097 -6.1793 -20.4603 -109.5493 -85.0795 17.7174 11.1124 113.9093 -33.0156 74.9954 57.1571 165.1681 122.2324 29.2672 17.7757 -75.1894 -20.8593 -114.0433 82.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0217049778 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:-1.8006,-.2244,.1034;-1.7147,-1.6098,.3839;-1.3735,-.0196,-1.2235;-3.1467,.1493,.2181;-.9486,.5571,.9779;-1.3471,.6988,1.8424;2.1895,.0431,1.1073;.0147,2.0389,.5368;1.4217,-1.9493,.7998;1.457,-.8588,-1.9648;.5734,-.4744,-1.9451;2.73,1.0392,-.3239;2.0335,1.7073,-.1728;1.4094,-1.5557,-1.2789;2.332,.4145,-.9619;.6184,2.7745,.3181;.916,3.0982,1.1737;1.6978,-.4729,1.7794;.7887,-.1542,1.6635;1.1653,-2.649,.1616;.202,-2.6148,.1745; 0.000000 1.416162 0.000000 1.408833 2.286615 0.000000 1.401724 2.274361 2.291450 0.000000 1.449651 2.373869 2.315053 2.361254 0.000000 2.020414 2.755365 3.149027 2.485754 0.962373 0.000000 4.123139 4.300921 4.258140 5.410846 3.182529 3.671227 0.000000 2.933557 4.040717 3.043643 3.696890 1.821622 2.314051 3.006397 0.000000 3.720667 3.181933 3.953552 5.060888 3.454248 3.970579 2.157288 4.237305 0.000000 3.910480 4.017456 3.043968 5.193793 4.056039 4.978352 3.284499 4.090891 2.972198 0.000000 3.145619 3.456704 2.125644 4.348337 3.453250 4.405704 3.492391 3.576230 3.229493 0.963738 0.000000 4.722866 5.222362 4.332398 5.968383 3.931807 4.629392 1.825488 3.018814 3.450434 2.813475 3.093605 0.000000 4.302019 5.035985 3.961549 5.423488 3.396986 4.062748 2.105296 2.165384 3.832860 3.182517 3.167448 0.976926 0.000000 3.739966 3.539442 3.179233 5.089831 3.888116 4.735365 2.976341 4.261881 2.115698 0.979035 1.520505 3.064224 3.501420 0.000000 4.315238 4.720636 3.740067 5.610619 3.813843 4.634698 2.107032 3.202304 3.085448 1.841983 2.202189 0.977577 1.543699 2.198514 0.000000 3.858837 4.966818 3.761828 4.591044 2.794191 3.239587 3.248291 0.976371 4.815733 4.372122 3.959736 2.807531 1.839077 4.682570 3.184973 0.000000 4.423197 5.450614 4.550743 5.110243 3.157842 3.365342 3.310569 1.529662 5.086536 5.079457 4.754804 3.126199 2.235286 5.283715 3.710529 0.961984 0.000000 3.887085 3.858074 4.319238 5.127764 2.950662 3.263142 0.979706 3.268928 1.793226 3.771785 3.890555 2.788468 2.945633 3.257132 2.950308 3.720982 3.705500 0.000000 3.023770 3.165872 3.609441 4.203398 1.998490 2.306740 1.520126 2.584240 2.090230 3.756097 3.629241 3.023709 2.895978 3.317752 3.098088 3.227432 3.291552 0.970305 0.000000 3.831274 3.069746 3.908644 5.140715 3.926081 4.510576 3.031695 4.841657 0.981208 2.794925 3.085000 4.035700 4.454530 1.824773 3.465347 5.453237 5.840999 2.763462 2.936319 0.000000 3.119257 2.174302 3.342403 4.342382 3.468484 4.020164 3.447401 4.671572 1.523599 3.038961 3.035121 4.471067 4.706895 2.166050 3.873600 5.407220 5.843488 3.066062 2.935268 0.963910 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:1.7911,.1176,.0493;1.9004,-1.2073,-.4387;1.2865,.0594,1.3633;3.0798,.6687,.0735;.8803,.9135,-.7497;1.2919,1.236,-1.5576;-2.1546,.0404,-1.1448;-.2875,2.1778,-.1528;-1.1439,-1.8647,-1.0907;-1.4368,-1.2293,1.798;-.6116,-.7399,1.8895;-2.8803,.7275,.3828;-2.2723,1.4921,.3754;-1.2694,-1.8,1.0203;-2.43,.0656,.944;-.9914,2.7898,.1356;-1.2936,3.2029,-.6789;-1.5718,-.2999,-1.855;-.7182,.1072,-1.6379;-.824,-2.6177,-.549;.126,-2.4626,-.4981; 0.9598410 0.6675012 0.5426591 -24.63454 -24.63106 -24.63105 -19.12202 -19.11796 -19.11791 -19.11421 -19.11032 -19.10907 -6.83965 -1.19085 -1.14646 -1.14275 -1.02128 -1.01469 -1.00667 -1.00179 -0.99557 -0.98769 -0.56580 -0.53227 -0.52781 -0.52254 -0.51999 -0.51890 -0.51617 -0.49319 -0.48847 -0.43016 -0.41635 -0.40969 -0.40814 -0.40540 -0.40093 -0.39827 -0.39120 -0.37878 -0.37556 -0.35957 -0.34557 -0.32260 -0.31994 -0.31776 -0.31507 -0.31039 -0.30869 -0.00170 0.02873 0.02942 0.03474 0.07494 0.07900 0.09046 0.09921 0.11286 0.12967 0.13749 0.14058 0.14943 0.15412 0.15743 0.16493 0.17482 0.18221 0.19117 0.20366 0.20455 0.20926 0.21639 0.22872 0.23031 0.23761 0.25005 0.25530 0.25645 0.25925 0.26978 0.27367 0.27583 0.27990 0.28053 0.28654 0.29170 0.29553 0.31381 0.32441 0.33310 0.34822 0.35640 0.36842 0.40295 0.41571 0.42063 0.43241 0.44561 0.46119 0.46444 0.48674 0.49748 0.51363 0.52952 0.53389 0.53980 0.55644 0.56021 0.56769 0.57328 0.58909 0.60455 0.62692 0.63540 0.65362 0.66625 0.68931 0.69917 0.77559 0.94744 0.97300 0.97456 0.97811 0.98564 0.99134 1.00470 1.01787 1.03614 1.05378 1.05498 1.06609 1.07684 1.07984 1.08745 1.11083 1.11971 1.13342 1.14203 1.19134 1.23508 1.25681 1.26811 1.28054 1.28963 1.30020 1.33151 1.34322 1.35681 1.35913 1.36548 1.37469 1.38588 1.39447 1.40798 1.41227 1.43208 1.43327 1.43784 1.44595 1.46243 1.47515 1.48112 1.49484 1.50272 1.51548 1.52745 1.54001 1.56834 1.58435 1.61892 1.64054 1.64929 1.70054 1.71216 1.73056 1.76710 1.78739 1.81834 1.83581 1.99675 2.03790 2.04900 2.07894 2.09646 2.12749 2.15019 2.17925 2.24243 2.30731 2.31276 2.32500 2.33836 2.38980 2.40115 2.43914 2.47576 2.61158 2.66318 2.69177 2.69900 2.71763 2.72848 2.75127 2.75519 2.77212 2.78793 2.80437 3.07113 3.09162 3.10391 3.12483 3.13297 3.13924 3.14398 3.14524 3.15674 3.16834 3.18964 3.21683 3.23460 3.32060 3.34178 3.35222 3.37389 3.39611 3.53342 3.67549 3.72394 3.73612 3.74997 3.79132 3.80412 3.80972 3.81753 3.83019 3.84631 3.85019 3.88490 3.89027 3.91359 3.92853 3.93247 3.95258 3.96117 3.97062 3.98947 4.11794 4.24517 4.26719 4.38031 4.65924 4.67020 5.01907 5.03344 5.04150 5.05879 5.08236 5.09545 5.32670 5.36588 5.38759 5.43055 5.45935 5.49924 5.57674 5.68554 5.68972 5.70672 5.75472 5.77356 6.30580 6.32262 6.33558 6.38367 6.41370 6.44747 6.45195 6.59034 6.60775 14.58219 49.90092 49.91029 49.92097 49.93679 49.95060 49.97991 66.83562 66.85376 66.85868 1-A. 0.8212 3.9411 -4.0441 5.7062 -102.1078 -76.9695 -73.5103 -4.6090 -1.4338 -9.7482 -17.9119 7.2264 10.6856 -4.6090 -1.4338 -9.7482 17.1747 37.6121 -4.2272 14.0331 -3.0535 -13.8735 30.1043 20.6735 -21.8299 0.7085 -1654.5819 -981.0630 -514.8445 8.5959 24.1544 -74.1135 -95.0478 -21.9907 0.6350 -377.3161 -330.9593 -226.3889 -20.1923 25.4763 -19.3184 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:-1.6652,-.1935,.1108;-1.5892,-1.62,.2414;-1.1048,.1523,-1.1548;-3.0332,.167,.1232;-.9124,.485,1.1417;-1.4164,.5716,1.9593;2.1936,.0578,1.1053;-.0206,1.9644,.6122;1.3846,-1.9844,.8255;1.4132,-.8855,-1.9538;.5379,-.4797,-1.8429;2.7378,1.0656,-.3896;2.0176,1.7072,-.2166;1.4055,-1.6002,-1.2837;2.3398,.4142,-1.0042;.538,2.6948,.2693;.7524,3.229,1.044;1.6817,-.4501,1.7677;.7652,-.1356,1.6268;1.076,-2.6846,.209;.1169,-2.5373,.1791; 0.000000 1.434496 0.000000 1.426651 2.307581 0.000000 1.414803 2.300520 2.313495 0.000000 1.445528 2.387341 2.328350 2.374131 0.000000 2.015907 2.789981 3.157546 2.479730 0.964396 0.000000 3.992767 4.227412 3.999500 5.319429 3.135427 3.745081 0.000000 2.759054 3.930131 2.753395 3.542023 1.806768 2.388092 2.963266 0.000000 3.608211 3.052453 3.831957 4.963747 3.387278 3.957791 2.214350 4.196789 0.000000 3.770653 3.791100 2.838250 5.019168 4.107096 5.043994 3.294971 4.094151 2.988770 0.000000 2.958467 3.188872 1.889822 4.127546 3.455651 4.402404 3.423743 3.509017 3.178232 0.971115 0.000000 4.606690 5.131587 4.023028 5.863027 4.000697 4.797787 1.883178 3.069229 3.551030 2.829849 3.056062 0.000000 4.157219 4.928381 3.612054 5.291372 3.453047 4.220977 2.121056 2.215236 3.887742 3.178893 3.101127 0.979952 0.000000 3.654138 3.360719 3.064257 4.980429 3.950042 4.816301 3.012843 4.281911 2.143950 0.979777 1.523494 3.111404 3.528803 0.000000 4.201422 4.596308 3.457764 5.495554 3.896918 4.787032 2.144306 3.253771 3.164358 1.857327 2.179295 0.979987 1.547866 2.238062 0.000000 3.636132 4.810775 3.345330 4.377835 2.783555 3.344247 3.223897 0.981386 4.787585 4.304316 3.813061 2.815596 1.844078 4.648868 3.173216 0.000000 4.292856 5.444246 4.213009 4.955310 3.211036 3.550135 3.483803 1.543741 5.256074 5.133444 4.704740 3.267572 2.346369 5.400523 3.825882 0.965057 0.000000 3.743323 3.794355 4.082660 5.031464 2.827591 3.267816 0.979224 3.172171 1.824888 3.756527 3.787579 2.840185 2.950309 3.272642 2.977149 3.666520 3.862961 0.000000 2.865061 3.109093 3.364101 4.096474 1.853350 2.317401 1.532845 2.461109 2.108027 3.715251 3.494161 3.065888 2.891805 3.320559 3.115034 3.147320 3.414681 0.979058 0.000000 3.705322 2.870135 3.829350 5.002454 3.856108 4.458505 3.094084 4.793598 0.982658 2.833430 3.059659 4.145361 4.511773 1.874203 3.559742 5.406624 5.981003 2.791007 2.933314 0.000000 2.945145 1.938054 3.241249 4.152030 3.334635 3.896795 3.450374 4.524568 1.526628 2.992992 2.915358 4.491453 4.667443 2.162946 3.879769 5.249811 5.865283 3.054302 2.878269 0.970800 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:1.6896,.1324,.0547;1.8111,-1.2625,-.2571;1.0182,.2351,1.3093;2.9962,.6587,.1867;.9124,.8425,-.9359;1.4455,1.0987,-1.6976;-2.1066,.0313,-1.1786;-.1961,2.1162,-.2931;-1.0506,-1.9134,-1.0965;-1.3804,-1.2046,1.7882;-.562,-.682,1.7925;-2.8626,.7565,.3862;-2.2254,1.4999,.3471;-1.2405,-1.8177,1.0369;-2.4167,.084,.9425;-.8651,2.7196,.0963;-1.1048,3.3208,-.6196;-1.4954,-.3167,-1.8601;-.6382,.0879,-1.615;-.6868,-2.6452,-.5509;.2411,-2.385,-.4333; 0.9644165 0.7108432 0.5727230 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= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 3.23070322e-01 1.55053251e+00 -1.59105914e+00 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 0.005951352 0.003706208 0.004774899 0.002656028 -0.010123821 0.001836731 0.004990574 0.001096522 -0.009212802 -0.010988684 0.003553800 0.000809922 0.004318028 0.001464794 0.001371632 -0.001699090 -0.000326331 0.001200625 0.001853724 0.001247227 -0.000852346 -0.003555751 -0.004413387 0.000557219 0.001002940 0.001397438 0.001937581 0.003202731 0.000434624 -0.001645555 -0.005481028 0.002306820 -0.000050697 0.003088064 -0.000265922 0.000505770 -0.001495044 0.002293482 0.000335059 0.000322721 -0.002345768 0.001544737 -0.000517844 -0.001590284 -0.002088147 0.001513670 0.001359335 -0.003120312 0.001132663 0.002286121 0.002804499 0.001884691 -0.001738709 0.001927186 -0.005278008 0.001407102 -0.001040169 0.002484732 -0.001901586 -0.001491017 -0.005386468 0.000152336 -0.000104815 0.010988684 0.003317881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.148351941844 -783.148354092987 -0.000002151143 -783.148354090726 0.000000002260 -783.148354120328 -0.000000029602 -783.148354120627 -0.000000000298 -783.148354120657 -0.000000000031 -783.148354121 6 7.806519524116e+02 -3.213995713065e+03 9.794189953492e+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) PT12872.100S Wed Jun 28 09:04:29 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.076419 -0.500432 -0.516109 -0.465949 -0.877166 0.325763 0.382162 0.415214 0.392947 -0.724422 0.321083 -0.819943 0.409773 0.387249 0.403557 -0.718634 0.304008 -0.759872 0.370837 -0.724539 0.318052 -1.00000 -24.64048 -24.63672 -24.63472 -19.12163 -19.11788 -19.11593 -19.11493 -19.11162 -19.10858 -6.84978 -1.19124 -1.14924 -1.14529 -1.01784 -1.01189 -1.00468 -0.99870 -0.99792 -0.98564 -0.57134 -0.53679 -0.52509 -0.52318 -0.51868 -0.51813 -0.51204 -0.49327 -0.48867 -0.43434 -0.42120 -0.41303 -0.40826 -0.40340 -0.40005 -0.39688 -0.38820 -0.38151 -0.37625 -0.36335 -0.35051 -0.32267 -0.31806 -0.31639 -0.31515 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07805 0.07965 0.09173 0.09982 0.11482 0.13145 0.13878 0.14271 0.15193 0.15200 0.15893 0.16718 0.17853 0.18670 0.18985 0.20036 0.20395 0.20788 0.21957 0.22962 0.23650 0.24120 0.24550 0.25314 0.25970 0.26108 0.26935 0.27127 0.27472 0.27779 0.28330 0.29000 0.29261 0.30238 0.31092 0.31927 0.32457 0.34343 0.36298 0.37297 0.38087 0.40008 0.40668 0.43604 0.44327 0.46373 0.47583 0.49026 0.50075 0.50955 0.52215 0.52795 0.53279 0.54118 0.55568 0.56759 0.58178 0.58519 0.59244 0.62853 0.63342 0.65188 0.66481 0.68566 0.69372 0.76424 0.94102 0.96438 0.96954 0.98290 0.98953 1.00363 1.02120 1.02518 1.03522 1.05002 1.05719 1.06599 1.07233 1.08652 1.09837 1.10388 1.12480 1.13251 1.15179 1.18735 1.24440 1.24708 1.26845 1.27975 1.29687 1.30665 1.34305 1.34629 1.35668 1.36009 1.36338 1.37388 1.38809 1.39348 1.40441 1.41943 1.42302 1.43192 1.43270 1.45209 1.45286 1.47267 1.48258 1.48459 1.50148 1.51525 1.52150 1.54635 1.57028 1.58285 1.62546 1.64500 1.65136 1.70300 1.71667 1.73717 1.77026 1.79567 1.81963 1.82523 1.97433 2.03202 2.04041 2.06438 2.10848 2.15477 2.20795 2.22795 2.24878 2.28953 2.29942 2.31781 2.36965 2.37976 2.38919 2.43361 2.48640 2.57834 2.64062 2.68913 2.69405 2.71561 2.72119 2.73137 2.74396 2.76710 2.79679 2.81854 3.06960 3.09255 3.09731 3.11856 3.13373 3.13774 3.14467 3.14770 3.15017 3.16343 3.18552 3.20819 3.22988 3.31801 3.33273 3.35126 3.38733 3.39399 3.52687 3.66799 3.72624 3.72975 3.75846 3.79203 3.80625 3.81073 3.81591 3.83694 3.84417 3.85225 3.87103 3.89493 3.91634 3.92187 3.93810 3.94443 3.95627 3.95816 3.97729 4.10008 4.21875 4.23846 4.35668 4.65135 4.66066 5.02334 5.02722 5.04412 5.05904 5.08275 5.09680 5.32193 5.36449 5.38156 5.42745 5.46006 5.48793 5.57419 5.67846 5.68242 5.70301 5.74575 5.77086 6.31046 6.32723 6.34242 6.38822 6.42507 6.45058 6.47276 6.61172 6.64105 14.54671 49.89211 49.90722 49.91868 49.93400 49.95064 49.97425 66.83113 66.84950 66.85481 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 1.052839 -0.493970 -0.517987 -0.448696 -0.855336 0.341295 0.371339 0.410897 0.389297 -0.733259 0.326066 -0.810965 0.404776 0.374438 0.403708 -0.735279 0.314630 -0.781179 0.395175 -0.731672 0.323882 -1.00000 7.09171320e-01 1.78334010e+00 -1.68385616e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8025 4.5328 -4.2799 6.4895 -98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949 -15.7194 6.9953 8.7241 -3.6043 -2.7662 -9.8949 24.5252 57.6816 -5.1017 9.3266 -5.7844 -16.5757 32.9426 19.9231 -19.3646 -1.0494 -1534.5006 -928.9348 -521.2452 22.0341 13.4843 -76.0243 -97.4769 -22.8346 0.4496 -355.5643 -305.7139 -228.1157 -18.9126 19.7264 -16.7308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1483541 8.421E-9 3.705E-5 -12.4182251,3.894264,8.5239611,1.2058225,-1.4416193,6.6206174 C01 [X(B1F3H11O6)] -0.8012306 1.4504797 1.9423531 0.000033516 -0.000107595 -0.000050204 -0.000038274 0.000081924 -0.000009600 -0.000012751 -0.000012445 0.000020248 -0.000014060 0.000011974 0.000007242 0.000051060 0.000041862 0.000031406 -0.000018978 -0.000004549 -0.000000202 0.000009434 -0.000027682 0.000017222 -0.000022267 -0.000022069 0.000015246 -0.000006939 -0.000025437 -0.000023902 -0.000003748 0.000064753 0.000002482 -0.000031255 -0.000015656 -0.000017861 -0.000024151 -0.000040426 -0.000058615 -0.000011322 0.000025920 0.000030494 -0.000002983 -0.000021124 0.000022005 0.000057450 -0.000036556 -0.000010496 0.000027204 0.000011715 0.000007019 -0.000005480 0.000007488 -0.000009661 0.000024873 0.000023628 -0.000000492 -0.000039411 0.000032631 0.000008947 -0.000101986 0.000027479 -0.000000871 0.000130068 -0.000015834 0.000019594 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:-1.6652,-.1935,.1108;-1.5892,-1.62,.2414;-1.1048,.1523,-1.1548;-3.0332,.167,.1232;-.9124,.485,1.1417;-1.4164,.5716,1.9593;2.1936,.0578,1.1053;-.0206,1.9644,.6122;1.3846,-1.9844,.8255;1.4132,-.8855,-1.9538;.5379,-.4797,-1.8429;2.7378,1.0656,-.3896;2.0176,1.7072,-.2166;1.4055,-1.6002,-1.2837;2.3398,.4142,-1.0042;.538,2.6948,.2693;.7524,3.229,1.044;1.6817,-.4501,1.7677;.7652,-.1356,1.6268;1.076,-2.6846,.209;.1169,-2.5373,.1791; Gaussian 16 GINC-CIBELES2-046 LAMSABHI Optimization acidity/ CONF10 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:-1.6652,-.1935,.1108;-1.5892,-1.62,.2414;-1.1048,.1523,-1.1548;-3.0332,.167,.1232;-.9124,.485,1.1417;-1.4164,.5716,1.9593;2.1936,.0578,1.1053;-.0206,1.9644,.6122;1.3846,-1.9844,.8255;1.4132,-.8855,-1.9538;.5379,-.4797,-1.8429;2.7378,1.0656,-.3896;2.0176,1.7072,-.2166;1.4055,-1.6002,-1.2837;2.3398,.4142,-1.0042;.538,2.6948,.2693;.7524,3.229,1.044;1.6817,-.4501,1.7677;.7652,-.1356,1.6268;1.076,-2.6846,.209;.1169,-2.5373,.1791; Optimization acidity/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 8 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4345 1.4267 1.4148 1.4455 0.9644 1.8068 1.8832 0.9792 0.9814 1.8249 0.9827 0.9711 0.9798 1.8573 0.98 0.98 1.8441 1.8742 0.9651 0.9791 0.9708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 8 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.5148 107.683 111.9775 109.0148 108.3184 112.197 111.996 115.6174 115.65 102.6892 95.6731 99.4777 89.8791 91.4176 104.3247 98.6366 104.9508 109.2505 99.8964 103.0261 92.4862 91.84 102.7946 93.5173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A35 A36 12 5 18 12 10 10 12 5 18 12 10 10 7 8 9 13 14 15 7 8 9 13 14 15 18 16 20 16 20 12 18 16 20 16 20 12 1 7 1 2 1 4 1 7 1 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.9388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4759 167.7144 171.9597 166.0057 172.8798 179.8856 175.8234 175.5857 175.2314 183.8022 174.5615 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 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 6 8 6 8 6 8 13 17 13 17 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 21 -83.3 141.3479 158.3099 22.9578 37.9278 -97.4243 -86.6304 161.5837 138.0271 26.2412 82.9097 -6.1793 -20.4603 -109.5493 -85.0795 17.7174 11.1124 113.9093 -33.0156 74.9954 57.1571 165.1681 122.2324 29.2672 17.7757 -75.1894 -20.8593 -114.0433 82.0885 -11.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00178 0.00248 0.00279 0.00368 0.00456 0.00597 0.00675 0.00750 0.00818 0.00890 0.00934 0.01066 0.01090 0.01238 0.01318 0.01375 0.01545 0.01557 0.01671 0.01846 0.01918 0.02030 0.02320 0.03040 0.03516 0.03561 0.05078 0.06057 0.06456 0.06726 0.07405 0.08304 0.08565 0.09193 0.10273 0.15844 0.18106 0.18375 0.19375 0.25529 0.26669 0.34933 0.38246 0.43151 0.44345 0.45351 0.46581 0.46840 0.47178 0.47709 0.49670 0.49737 0.52651 0.52710 0.57087 3.07059 Angle between quadratic step and forces= 70.13 degrees. 1 2 3 0.00165590 0.00000257 0.00000000 0.00000140 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.71081 2.69598 2.67359 2.73165 1.82244 3.41430 3.55869 1.85047 1.85455 3.44854 1.85695 1.83514 1.85151 3.50984 1.85184 1.85191 3.48480 3.54173 1.82369 1.85015 1.83455 1.87649 1.87942 1.95438 1.90267 1.89051 1.95821 1.95470 2.01790 2.01847 1.79227 1.66981 1.73621 1.56869 1.59554 1.82081 1.72153 1.83174 1.90678 1.74352 1.79814 1.61419 1.60291 1.79410 1.63218 2.87872 3.04518 2.92717 3.00126 2.89735 3.01732 3.13960 3.06870 3.06455 3.05836 3.20795 3.04667 -1.45386 2.46699 2.76303 0.40069 0.66196 -1.70038 -1.51199 2.82017 2.40903 0.45799 1.44705 -0.10785 -0.35710 -1.91200 -1.48492 0.30923 0.19395 1.98809 -0.57623 1.30892 0.99758 2.88273 2.13336 0.51081 0.31025 -1.31230 -0.36406 -1.99043 1.43271 -0.19365 -0.00008 -0.00002 0.00002 0.00006 0.00001 -0.00000 -0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00005 -0.00013 -0.00001 -0.00002 0.00005 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00002 0.00007 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00007 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00003 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00004 0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00003 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00055 -0.00013 0.00020 0.00035 0.00003 -0.00086 0.00198 -0.00013 0.00008 0.00137 -0.00012 0.00002 0.00009 -0.00228 0.00004 0.00005 0.00037 -0.00076 -0.00002 0.00010 -0.00029 0.00016 0.00006 0.00013 -0.00011 0.00013 -0.00036 -0.00046 0.00104 -0.00021 0.00006 0.00307 -0.00116 -0.00223 0.00082 0.00031 0.00112 0.00015 0.00264 -0.00221 0.00032 0.00021 0.00102 0.00002 0.00027 -0.00091 -0.00028 -0.00020 0.00025 0.00071 -0.00085 0.00083 -0.00063 -0.00015 0.00068 0.00032 0.00092 -0.00021 -0.00050 -0.00057 -0.00086 -0.00030 -0.00059 0.00095 -0.00231 0.00061 -0.00266 -0.00080 0.00123 -0.00116 0.00086 -0.00079 -0.00079 0.00230 0.00231 -0.00161 -0.00032 -0.00115 0.00014 0.00152 0.00150 0.00115 0.00113 -0.00268 -0.00303 -0.00235 -0.00271 -0.00055 -0.00013 0.00020 0.00035 0.00003 -0.00086 0.00198 -0.00013 0.00008 0.00137 -0.00012 0.00002 0.00009 -0.00228 0.00004 0.00005 0.00037 -0.00076 -0.00002 0.00010 -0.00029 0.00016 0.00006 0.00013 -0.00011 0.00013 -0.00036 -0.00046 0.00104 -0.00021 0.00006 0.00307 -0.00116 -0.00223 0.00082 0.00031 0.00112 0.00014 0.00264 -0.00221 0.00032 0.00021 0.00102 0.00002 0.00027 -0.00091 -0.00028 -0.00020 0.00025 0.00071 -0.00085 0.00083 -0.00063 -0.00015 0.00068 0.00032 0.00092 -0.00021 -0.00050 -0.00057 -0.00086 -0.00030 -0.00059 0.00095 -0.00231 0.00061 -0.00266 -0.00080 0.00123 -0.00116 0.00086 -0.00079 -0.00079 0.00230 0.00231 -0.00161 -0.00032 -0.00115 0.00014 0.00152 0.00150 0.00115 0.00113 -0.00268 -0.00303 -0.00235 -0.00271 2.71025 2.69585 2.67379 2.73201 1.82247 3.41343 3.56067 1.85034 1.85464 3.44991 1.85684 1.83517 1.85160 3.50756 1.85188 1.85196 3.48517 3.54097 1.82367 1.85025 1.83426 1.87665 1.87949 1.95450 1.90256 1.89064 1.95785 1.95424 2.01895 2.01827 1.79232 1.67288 1.73505 1.56646 1.59636 1.82112 1.72265 1.83188 1.90942 1.74131 1.79847 1.61440 1.60393 1.79412 1.63246 2.87782 3.04489 2.92697 3.00151 2.89806 3.01647 3.14043 3.06806 3.06440 3.05904 3.20827 3.04759 -1.45407 2.46648 2.76245 0.39983 0.66167 -1.70096 -1.51103 2.81785 2.40964 0.45534 1.44625 -0.10662 -0.35826 -1.91113 -1.48571 0.30844 0.19625 1.99040 -0.57784 1.30860 0.99643 2.88287 2.13487 0.51231 0.31139 -1.31118 -0.36674 -1.99347 1.43036 -0.19636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000029 0.004259 0.001656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.163574e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7904316396 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) -0.0224131951 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434496 0.000000 1.426651 2.307581 0.000000 1.414803 2.300520 2.313495 0.000000 1.445528 2.387341 2.328350 2.374131 0.000000 2.015907 2.789981 3.157546 2.479730 0.964396 0.000000 3.992767 4.227412 3.999500 5.319429 3.135427 3.745081 0.000000 2.759054 3.930131 2.753395 3.542023 1.806768 2.388092 2.963266 0.000000 3.608211 3.052453 3.831957 4.963747 3.387278 3.957791 2.214350 4.196789 0.000000 3.770653 3.791100 2.838250 5.019168 4.107096 5.043994 3.294971 4.094151 2.988770 0.000000 2.958467 3.188872 1.889822 4.127546 3.455651 4.402404 3.423743 3.509017 3.178232 0.971115 0.000000 4.606690 5.131587 4.023028 5.863027 4.000697 4.797787 1.883178 3.069229 3.551030 2.829849 3.056062 0.000000 4.157219 4.928381 3.612054 5.291372 3.453047 4.220977 2.121056 2.215236 3.887742 3.178893 3.101127 0.979952 0.000000 3.654138 3.360719 3.064257 4.980429 3.950042 4.816301 3.012843 4.281911 2.143950 0.979777 1.523494 3.111404 3.528803 0.000000 4.201422 4.596308 3.457764 5.495554 3.896918 4.787032 2.144306 3.253771 3.164358 1.857327 2.179295 0.979987 1.547866 2.238062 0.000000 3.636132 4.810775 3.345330 4.377835 2.783555 3.344247 3.223897 0.981386 4.787585 4.304316 3.813061 2.815596 1.844078 4.648868 3.173216 0.000000 4.292856 5.444246 4.213009 4.955310 3.211036 3.550135 3.483803 1.543741 5.256074 5.133444 4.704740 3.267572 2.346369 5.400523 3.825882 0.965057 0.000000 3.743323 3.794355 4.082660 5.031464 2.827591 3.267816 0.979224 3.172171 1.824888 3.756527 3.787579 2.840185 2.950309 3.272642 2.977149 3.666520 3.862961 0.000000 2.865061 3.109093 3.364101 4.096474 1.853350 2.317401 1.532845 2.461109 2.108027 3.715251 3.494161 3.065888 2.891805 3.320559 3.115034 3.147320 3.414681 0.979058 0.000000 3.705322 2.870135 3.829350 5.002454 3.856108 4.458505 3.094084 4.793598 0.982658 2.833430 3.059659 4.145361 4.511773 1.874203 3.559742 5.406624 5.981003 2.791007 2.933314 0.000000 2.945145 1.938054 3.241249 4.152030 3.334635 3.896795 3.450374 4.524568 1.526628 2.992992 2.915358 4.491453 4.667443 2.162946 3.879769 5.249811 5.865283 3.054302 2.878269 0.970800 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:1.6896,.1324,.0547;1.8111,-1.2625,-.2571;1.0182,.2351,1.3093;2.9962,.6587,.1867;.9124,.8425,-.9359;1.4455,1.0987,-1.6976;-2.1066,.0313,-1.1786;-.1961,2.1162,-.2931;-1.0506,-1.9134,-1.0965;-1.3804,-1.2046,1.7882;-.562,-.682,1.7925;-2.8626,.7565,.3862;-2.2254,1.4999,.3471;-1.2405,-1.8177,1.0369;-2.4167,.084,.9425;-.8651,2.7196,.0963;-1.1048,3.3208,-.6196;-1.4954,-.3167,-1.8601;-.6382,.0879,-1.615;-.6868,-2.6452,-.5509;.2411,-2.385,-.4333; 0.9644165 0.7108432 0.5727230 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= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354120673 -783.148354121 1 7.806519558289e+02 -3.213995752344e+03 9.794190312113e+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= 3.27D+01 1.06D+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= 1.82D+00 1.55D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.57D-02 2.35D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.39D-04 9.16D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.67D-07 4.55D-05. 42 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.93D-10 2.13D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.94D-13 9.28D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.91D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 367 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.657 -0.660 86.573 -1.306 -0.486 83.101 81.080 -0.253 80.753 -1.318 -0.517 77.881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3402.300S Wed Jun 28 09:11:40 2023 -24.64048 -24.63672 -24.63472 -19.12163 -19.11788 -19.11593 -19.11493 -19.11162 -19.10858 -6.84978 -1.19124 -1.14924 -1.14529 -1.01784 -1.01189 -1.00468 -0.99870 -0.99792 -0.98564 -0.57134 -0.53679 -0.52509 -0.52318 -0.51868 -0.51813 -0.51204 -0.49327 -0.48867 -0.43434 -0.42120 -0.41303 -0.40826 -0.40340 -0.40005 -0.39688 -0.38820 -0.38151 -0.37625 -0.36335 -0.35051 -0.32267 -0.31806 -0.31639 -0.31515 -0.31203 -0.30758 -0.00091 0.02936 0.02982 0.03535 0.07805 0.07965 0.09173 0.09982 0.11482 0.13145 0.13878 0.14271 0.15193 0.15200 0.15893 0.16718 0.17853 0.18670 0.18985 0.20036 0.20395 0.20788 0.21957 0.22962 0.23650 0.24120 0.24550 0.25314 0.25970 0.26108 0.26935 0.27127 0.27472 0.27779 0.28330 0.29000 0.29261 0.30238 0.31092 0.31927 0.32457 0.34343 0.36298 0.37297 0.38087 0.40008 0.40668 0.43604 0.44327 0.46373 0.47583 0.49026 0.50075 0.50955 0.52215 0.52795 0.53279 0.54118 0.55568 0.56759 0.58178 0.58519 0.59244 0.62853 0.63342 0.65188 0.66481 0.68566 0.69372 0.76424 0.94102 0.96438 0.96954 0.98290 0.98953 1.00363 1.02120 1.02518 1.03522 1.05002 1.05719 1.06599 1.07233 1.08652 1.09837 1.10388 1.12480 1.13251 1.15179 1.18735 1.24440 1.24708 1.26845 1.27975 1.29687 1.30665 1.34305 1.34629 1.35668 1.36009 1.36338 1.37388 1.38809 1.39348 1.40441 1.41943 1.42302 1.43192 1.43270 1.45209 1.45286 1.47267 1.48258 1.48459 1.50148 1.51525 1.52150 1.54635 1.57028 1.58285 1.62546 1.64500 1.65136 1.70300 1.71667 1.73717 1.77026 1.79567 1.81963 1.82523 1.97433 2.03202 2.04041 2.06438 2.10848 2.15477 2.20795 2.22795 2.24878 2.28953 2.29942 2.31781 2.36965 2.37976 2.38919 2.43361 2.48640 2.57834 2.64062 2.68913 2.69405 2.71561 2.72119 2.73137 2.74396 2.76710 2.79679 2.81854 3.06960 3.09255 3.09731 3.11856 3.13373 3.13774 3.14467 3.14770 3.15017 3.16343 3.18552 3.20819 3.22988 3.31801 3.33273 3.35126 3.38733 3.39399 3.52687 3.66799 3.72624 3.72975 3.75846 3.79203 3.80625 3.81073 3.81591 3.83694 3.84417 3.85225 3.87103 3.89493 3.91634 3.92187 3.93810 3.94443 3.95627 3.95816 3.97729 4.10008 4.21875 4.23846 4.35668 4.65135 4.66066 5.02334 5.02722 5.04412 5.05904 5.08275 5.09680 5.32193 5.36449 5.38156 5.42745 5.46006 5.48793 5.57419 5.67846 5.68242 5.70301 5.74575 5.77086 6.31046 6.32723 6.34242 6.38822 6.42507 6.45058 6.47276 6.61172 6.64105 14.54671 49.89211 49.90722 49.91868 49.93400 49.95064 49.97425 66.83112 66.84950 66.85481 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 1.052840 -0.493970 -0.517988 -0.448697 -0.855336 0.341295 0.371340 0.410898 0.389297 -0.733259 0.326066 -0.810964 0.404776 0.374438 0.403708 -0.735279 0.314630 -0.781179 0.395175 -0.731672 0.323882 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.052840 -0.493970 -0.517988 -0.448697 -0.514041 -0.032755 -0.002480 -0.009752 -0.014665 -0.018493 -1.00000 7.09170660e-01 1.78334018e+00 -1.68385599e+00 8.56574626e+01 -6.60072159e-01 8.65732465e+01 -1.30572208e+00 -4.85506059e-01 8.31010711e+01 -7.2691 -0.0003 0.0005 0.0009 9.8287 15.0309 45.7187 53.8901 58.8969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6652,-.1935,.1108;-1.5892,-1.62,.2414;-1.1048,.1523,-1.1548;-3.0332,.167,.1232;-.9124,.485,1.1417;-1.4164,.5716,1.9593;2.1936,.0578,1.1053;-.0206,1.9644,.6122;1.3846,-1.9844,.8255;1.4132,-.8855,-1.9538;.5379,-.4797,-1.8429;2.7378,1.0656,-.3896;2.0176,1.7072,-.2166;1.4055,-1.6002,-1.2837;2.3398,.4142,-1.0042;.538,2.6948,.2693;.7524,3.229,1.044;1.6817,-.4501,1.7677;.7652,-.1356,1.6268;1.076,-2.6846,.209;.1169,-2.5373,.1791; 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/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 670.7904316396 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) -0.0224131951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434496 0.000000 1.426651 2.307581 0.000000 1.414803 2.300520 2.313495 0.000000 1.445528 2.387341 2.328350 2.374131 0.000000 2.015907 2.789981 3.157546 2.479730 0.964396 0.000000 3.992767 4.227412 3.999500 5.319429 3.135427 3.745081 0.000000 2.759054 3.930131 2.753395 3.542023 1.806768 2.388092 2.963266 0.000000 3.608211 3.052453 3.831957 4.963747 3.387278 3.957791 2.214350 4.196789 0.000000 3.770653 3.791100 2.838250 5.019168 4.107096 5.043994 3.294971 4.094151 2.988770 0.000000 2.958467 3.188872 1.889822 4.127546 3.455651 4.402404 3.423743 3.509017 3.178232 0.971115 0.000000 4.606690 5.131587 4.023028 5.863027 4.000697 4.797787 1.883178 3.069229 3.551030 2.829849 3.056062 0.000000 4.157219 4.928381 3.612054 5.291372 3.453047 4.220977 2.121056 2.215236 3.887742 3.178893 3.101127 0.979952 0.000000 3.654138 3.360719 3.064257 4.980429 3.950042 4.816301 3.012843 4.281911 2.143950 0.979777 1.523494 3.111404 3.528803 0.000000 4.201422 4.596308 3.457764 5.495554 3.896918 4.787032 2.144306 3.253771 3.164358 1.857327 2.179295 0.979987 1.547866 2.238062 0.000000 3.636132 4.810775 3.345330 4.377835 2.783555 3.344247 3.223897 0.981386 4.787585 4.304316 3.813061 2.815596 1.844078 4.648868 3.173216 0.000000 4.292856 5.444246 4.213009 4.955310 3.211036 3.550135 3.483803 1.543741 5.256074 5.133444 4.704740 3.267572 2.346369 5.400523 3.825882 0.965057 0.000000 3.743323 3.794355 4.082660 5.031464 2.827591 3.267816 0.979224 3.172171 1.824888 3.756527 3.787579 2.840185 2.950309 3.272642 2.977149 3.666520 3.862961 0.000000 2.865061 3.109093 3.364101 4.096474 1.853350 2.317401 1.532845 2.461109 2.108027 3.715251 3.494161 3.065888 2.891805 3.320559 3.115034 3.147320 3.414681 0.979058 0.000000 3.705322 2.870135 3.829350 5.002454 3.856108 4.458505 3.094084 4.793598 0.982658 2.833430 3.059659 4.145361 4.511773 1.874203 3.559742 5.406624 5.981003 2.791007 2.933314 0.000000 2.945145 1.938054 3.241249 4.152030 3.334635 3.896795 3.450374 4.524568 1.526628 2.992992 2.915358 4.491453 4.667443 2.162946 3.879769 5.249811 5.865283 3.054302 2.878269 0.970800 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:1.6896,.1324,.0547;1.8111,-1.2625,-.2571;1.0182,.2351,1.3093;2.9962,.6587,.1867;.9124,.8425,-.9359;1.4455,1.0987,-1.6976;-2.1066,.0313,-1.1786;-.1961,2.1162,-.2931;-1.0506,-1.9134,-1.0965;-1.3804,-1.2046,1.7882;-.562,-.682,1.7925;-2.8626,.7565,.3862;-2.2254,1.4999,.3471;-1.2405,-1.8177,1.0369;-2.4167,.084,.9425;-.8651,2.7196,.0963;-1.1048,3.3208,-.6196;-1.4954,-.3167,-1.8601;-.6382,.0879,-1.615;-.6868,-2.6452,-.5509;.2411,-2.385,-.4333; 0.9644165 0.7108432 0.5727230 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= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354120678 -783.148354121 1 7.806519492077e+02 -3.213995744779e+03 9.794190302671e+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. PT87.700S Wed Jun 28 09:11:52 2023 -24.64048 -24.63672 -24.63472 -19.12163 -19.11788 -19.11593 -19.11493 -19.11162 -19.10858 -6.84978 -1.19124 -1.14924 -1.14529 -1.01784 -1.01189 -1.00468 -0.99870 -0.99792 -0.98564 -0.57134 -0.53679 -0.52509 -0.52318 -0.51868 -0.51813 -0.51204 -0.49327 -0.48867 -0.43434 -0.42120 -0.41303 -0.40826 -0.40340 -0.40005 -0.39688 -0.38820 -0.38151 -0.37625 -0.36335 -0.35051 -0.32267 -0.31806 -0.31639 -0.31515 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07805 0.07965 0.09173 0.09982 0.11482 0.13145 0.13878 0.14271 0.15193 0.15200 0.15893 0.16718 0.17853 0.18670 0.18985 0.20036 0.20395 0.20788 0.21957 0.22962 0.23650 0.24120 0.24550 0.25314 0.25970 0.26108 0.26935 0.27127 0.27472 0.27779 0.28330 0.29000 0.29261 0.30238 0.31092 0.31927 0.32457 0.34343 0.36298 0.37297 0.38087 0.40008 0.40668 0.43604 0.44327 0.46373 0.47583 0.49026 0.50075 0.50955 0.52215 0.52795 0.53279 0.54118 0.55568 0.56759 0.58178 0.58519 0.59244 0.62853 0.63342 0.65188 0.66481 0.68566 0.69372 0.76424 0.94102 0.96438 0.96954 0.98290 0.98953 1.00363 1.02120 1.02518 1.03522 1.05002 1.05719 1.06599 1.07233 1.08652 1.09837 1.10388 1.12480 1.13251 1.15179 1.18735 1.24440 1.24708 1.26845 1.27975 1.29687 1.30665 1.34305 1.34629 1.35668 1.36009 1.36338 1.37388 1.38809 1.39348 1.40441 1.41943 1.42302 1.43192 1.43270 1.45209 1.45286 1.47267 1.48258 1.48459 1.50148 1.51525 1.52150 1.54635 1.57028 1.58285 1.62546 1.64500 1.65136 1.70300 1.71667 1.73717 1.77026 1.79567 1.81963 1.82523 1.97433 2.03202 2.04041 2.06438 2.10848 2.15477 2.20795 2.22795 2.24878 2.28953 2.29942 2.31781 2.36965 2.37976 2.38919 2.43361 2.48640 2.57834 2.64062 2.68913 2.69405 2.71561 2.72119 2.73137 2.74396 2.76710 2.79679 2.81854 3.06960 3.09255 3.09731 3.11856 3.13373 3.13774 3.14467 3.14770 3.15017 3.16343 3.18552 3.20819 3.22988 3.31801 3.33273 3.35126 3.38733 3.39399 3.52687 3.66799 3.72624 3.72975 3.75846 3.79203 3.80625 3.81073 3.81591 3.83694 3.84417 3.85225 3.87103 3.89493 3.91634 3.92187 3.93810 3.94443 3.95627 3.95816 3.97729 4.10008 4.21875 4.23846 4.35668 4.65135 4.66066 5.02334 5.02722 5.04412 5.05904 5.08275 5.09680 5.32193 5.36449 5.38156 5.42745 5.46006 5.48793 5.57419 5.67846 5.68242 5.70301 5.74575 5.77086 6.31046 6.32723 6.34242 6.38822 6.42507 6.45058 6.47276 6.61172 6.64105 14.54671 49.89211 49.90722 49.91868 49.93400 49.95064 49.97425 66.83113 66.84950 66.85481 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 1.052839 -0.493970 -0.517988 -0.448696 -0.855336 0.341295 0.371339 0.410897 0.389297 -0.733259 0.326066 -0.810965 0.404776 0.374438 0.403708 -0.735279 0.314630 -0.781179 0.395175 -0.731672 0.323882 -1.00000 1.8025 4.5328 -4.2799 6.4895 -98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949 -15.7194 6.9952 8.7241 -3.6043 -2.7662 -9.8949 24.5252 57.6816 -5.1017 9.3266 -5.7844 -16.5757 32.9426 19.9231 -19.3646 -1.0494 -1534.5006 -928.9348 -521.2453 22.0341 13.4843 -76.0243 -97.4769 -22.8346 0.4496 -355.5643 -305.7139 -228.1157 -18.9126 19.7264 -16.7308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-046 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF10 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1483541 RMSD=3.626e-09 Dipole=-0.8012308,1.4504795,1.9423531 Quadrupole=-12.4182249,3.8942632,8.5239617,1.2058227,-1.4416186,6.6206165 PG=C01 [X(B1F3H11O6)] 0 -1.6651742257 -0.1934577936 0.1108218234 0 -1.5892147668 -1.6199820184 0.2413552009 0 -1.104779013 0.152328939 -1.1547693717 0 -3.0332402796 0.1669734741 0.1231506232 0 -0.9123828296 0.4849543359 1.1416535718 0 -1.4164379222 0.5715782699 1.9592621746 0 2.1935990481 0.0578090514 1.1052681535 0 -0.020600078 1.9644105754 0.6121776241 0 1.3845822936 -1.9843861873 0.8254893088 0 1.4131714633 -0.8855269696 -1.953797372 0 0.5378987916 -0.4797371193 -1.8429033808 0 2.7377822256 1.065565239 -0.3896073144 0 2.0175875162 1.7072052658 -0.2166208667 0 1.4055078661 -1.6002453468 -1.283662381 0 2.3397638691 0.4141937891 -1.0041568205 0 0.5380377752 2.6948263194 0.2693426764 0 0.7524436219 3.2289599331 1.0439827112 0 1.6816556714 -0.4500644098 1.7677323885 0 0.7652474442 -0.1355863888 1.6268275347 0 1.0759579095 -2.6846337847 0.2090311528 0 0.1168717511 -2.5372857361 0.179111429 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:-1.6652,-.1935,.1108;-1.5892,-1.62,.2414;-1.1048,.1523,-1.1548;-3.0332,.167,.1232;-.9124,.485,1.1417;-1.4164,.5716,1.9593;2.1936,.0578,1.1053;-.0206,1.9644,.6122;1.3846,-1.9844,.8255;1.4132,-.8855,-1.9538;.5379,-.4797,-1.8429;2.7378,1.0656,-.3896;2.0176,1.7072,-.2166;1.4055,-1.6002,-1.2837;2.3398,.4142,-1.0042;.538,2.6948,.2693;.7524,3.229,1.044;1.6817,-.4501,1.7677;.7652,-.1356,1.6268;1.076,-2.6846,.209;.1169,-2.5373,.1791; 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/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 670.7904316396 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) -0.0224131951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434496 0.000000 1.426651 2.307581 0.000000 1.414803 2.300520 2.313495 0.000000 1.445528 2.387341 2.328350 2.374131 0.000000 2.015907 2.789981 3.157546 2.479730 0.964396 0.000000 3.992767 4.227412 3.999500 5.319429 3.135427 3.745081 0.000000 2.759054 3.930131 2.753395 3.542023 1.806768 2.388092 2.963266 0.000000 3.608211 3.052453 3.831957 4.963747 3.387278 3.957791 2.214350 4.196789 0.000000 3.770653 3.791100 2.838250 5.019168 4.107096 5.043994 3.294971 4.094151 2.988770 0.000000 2.958467 3.188872 1.889822 4.127546 3.455651 4.402404 3.423743 3.509017 3.178232 0.971115 0.000000 4.606690 5.131587 4.023028 5.863027 4.000697 4.797787 1.883178 3.069229 3.551030 2.829849 3.056062 0.000000 4.157219 4.928381 3.612054 5.291372 3.453047 4.220977 2.121056 2.215236 3.887742 3.178893 3.101127 0.979952 0.000000 3.654138 3.360719 3.064257 4.980429 3.950042 4.816301 3.012843 4.281911 2.143950 0.979777 1.523494 3.111404 3.528803 0.000000 4.201422 4.596308 3.457764 5.495554 3.896918 4.787032 2.144306 3.253771 3.164358 1.857327 2.179295 0.979987 1.547866 2.238062 0.000000 3.636132 4.810775 3.345330 4.377835 2.783555 3.344247 3.223897 0.981386 4.787585 4.304316 3.813061 2.815596 1.844078 4.648868 3.173216 0.000000 4.292856 5.444246 4.213009 4.955310 3.211036 3.550135 3.483803 1.543741 5.256074 5.133444 4.704740 3.267572 2.346369 5.400523 3.825882 0.965057 0.000000 3.743323 3.794355 4.082660 5.031464 2.827591 3.267816 0.979224 3.172171 1.824888 3.756527 3.787579 2.840185 2.950309 3.272642 2.977149 3.666520 3.862961 0.000000 2.865061 3.109093 3.364101 4.096474 1.853350 2.317401 1.532845 2.461109 2.108027 3.715251 3.494161 3.065888 2.891805 3.320559 3.115034 3.147320 3.414681 0.979058 0.000000 3.705322 2.870135 3.829350 5.002454 3.856108 4.458505 3.094084 4.793598 0.982658 2.833430 3.059659 4.145361 4.511773 1.874203 3.559742 5.406624 5.981003 2.791007 2.933314 0.000000 2.945145 1.938054 3.241249 4.152030 3.334635 3.896795 3.450374 4.524568 1.526628 2.992992 2.915358 4.491453 4.667443 2.162946 3.879769 5.249811 5.865283 3.054302 2.878269 0.970800 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:1.6896,.1324,.0547;1.8111,-1.2625,-.2571;1.0182,.2351,1.3093;2.9962,.6587,.1867;.9124,.8425,-.9359;1.4455,1.0987,-1.6976;-2.1066,.0313,-1.1786;-.1961,2.1162,-.2931;-1.0506,-1.9134,-1.0965;-1.3804,-1.2046,1.7882;-.562,-.682,1.7925;-2.8626,.7565,.3862;-2.2254,1.4999,.3471;-1.2405,-1.8177,1.0369;-2.4167,.084,.9425;-.8651,2.7196,.0963;-1.1048,3.3208,-.6196;-1.4954,-.3167,-1.8601;-.6382,.0879,-1.615;-.6868,-2.6452,-.5509;.2411,-2.385,-.4333; 0.9644165 0.7108432 0.5727230 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= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354120678 -783.148354121 1 7.806519492077e+02 -3.213995744779e+03 9.794190302671e+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. PT1064.500S Wed Jun 28 09:14:26 2023 -24.64048 -24.63672 -24.63472 -19.12163 -19.11788 -19.11593 -19.11493 -19.11162 -19.10858 -6.84978 -1.19124 -1.14924 -1.14529 -1.01784 -1.01189 -1.00468 -0.99870 -0.99792 -0.98564 -0.57134 -0.53679 -0.52509 -0.52318 -0.51868 -0.51813 -0.51204 -0.49327 -0.48867 -0.43434 -0.42120 -0.41303 -0.40826 -0.40340 -0.40005 -0.39688 -0.38820 -0.38151 -0.37625 -0.36335 -0.35051 -0.32267 -0.31806 -0.31639 -0.31515 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07805 0.07965 0.09173 0.09982 0.11482 0.13145 0.13878 0.14271 0.15193 0.15200 0.15893 0.16718 0.17853 0.18670 0.18985 0.20036 0.20395 0.20788 0.21957 0.22962 0.23650 0.24120 0.24550 0.25314 0.25970 0.26108 0.26935 0.27127 0.27472 0.27779 0.28330 0.29000 0.29261 0.30238 0.31092 0.31927 0.32457 0.34343 0.36298 0.37297 0.38087 0.40008 0.40668 0.43604 0.44327 0.46373 0.47583 0.49026 0.50075 0.50955 0.52215 0.52795 0.53279 0.54118 0.55568 0.56759 0.58178 0.58519 0.59244 0.62853 0.63342 0.65188 0.66481 0.68566 0.69372 0.76424 0.94102 0.96438 0.96954 0.98290 0.98953 1.00363 1.02120 1.02518 1.03522 1.05002 1.05719 1.06599 1.07233 1.08652 1.09837 1.10388 1.12480 1.13251 1.15179 1.18735 1.24440 1.24708 1.26845 1.27975 1.29687 1.30665 1.34305 1.34629 1.35668 1.36009 1.36338 1.37388 1.38809 1.39348 1.40441 1.41943 1.42302 1.43192 1.43270 1.45209 1.45286 1.47267 1.48258 1.48459 1.50148 1.51525 1.52150 1.54635 1.57028 1.58285 1.62546 1.64500 1.65136 1.70300 1.71667 1.73717 1.77026 1.79567 1.81963 1.82523 1.97433 2.03202 2.04041 2.06438 2.10848 2.15477 2.20795 2.22795 2.24878 2.28953 2.29942 2.31781 2.36965 2.37976 2.38919 2.43361 2.48640 2.57834 2.64062 2.68913 2.69405 2.71561 2.72119 2.73137 2.74396 2.76710 2.79679 2.81854 3.06960 3.09255 3.09731 3.11856 3.13373 3.13774 3.14467 3.14770 3.15017 3.16343 3.18552 3.20819 3.22988 3.31801 3.33273 3.35126 3.38733 3.39399 3.52687 3.66799 3.72624 3.72975 3.75846 3.79203 3.80625 3.81073 3.81591 3.83694 3.84417 3.85225 3.87103 3.89493 3.91634 3.92187 3.93810 3.94443 3.95627 3.95816 3.97729 4.10008 4.21875 4.23846 4.35668 4.65135 4.66066 5.02334 5.02722 5.04412 5.05904 5.08275 5.09680 5.32193 5.36449 5.38156 5.42745 5.46006 5.48793 5.57419 5.67846 5.68242 5.70301 5.74575 5.77086 6.31046 6.32723 6.34242 6.38822 6.42507 6.45058 6.47276 6.61172 6.64105 14.54671 49.89211 49.90722 49.91868 49.93400 49.95064 49.97425 66.83113 66.84950 66.85481 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 1.052839 -0.493970 -0.517988 -0.448696 -0.855336 0.341295 0.371339 0.410897 0.389297 -0.733259 0.326066 -0.810965 0.404776 0.374438 0.403708 -0.735279 0.314630 -0.781179 0.395175 -0.731672 0.323882 -1.00000 1.8025 4.5328 -4.2799 6.4895 -98.7217 -76.0070 -74.2781 -3.6043 -2.7662 -9.8949 -15.7194 6.9952 8.7241 -3.6043 -2.7662 -9.8949 24.5252 57.6816 -5.1017 9.3266 -5.7844 -16.5757 32.9426 19.9231 -19.3646 -1.0494 -1534.5006 -928.9348 -521.2453 22.0341 13.4843 -76.0243 -97.4769 -22.8346 0.4496 -355.5643 -305.7139 -228.1157 -18.9126 19.7264 -16.7308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-046 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF10 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1483541 RMSD=3.626e-09 Dipole=-0.8012308,1.4504795,1.9423531 Quadrupole=-12.4182249,3.8942632,8.5239617,1.2058227,-1.4416186,6.6206165 PG=C01 [X(B1F3H11O6)] 0 -1.6651742257 -0.1934577936 0.1108218234 0 -1.5892147668 -1.6199820184 0.2413552009 0 -1.104779013 0.152328939 -1.1547693717 0 -3.0332402796 0.1669734741 0.1231506232 0 -0.9123828296 0.4849543359 1.1416535718 0 -1.4164379222 0.5715782699 1.9592621746 0 2.1935990481 0.0578090514 1.1052681535 0 -0.020600078 1.9644105754 0.6121776241 0 1.3845822936 -1.9843861873 0.8254893088 0 1.4131714633 -0.8855269696 -1.953797372 0 0.5378987916 -0.4797371193 -1.8429033808 0 2.7377822256 1.065565239 -0.3896073144 0 2.0175875162 1.7072052658 -0.2166208667 0 1.4055078661 -1.6002453468 -1.283662381 0 2.3397638691 0.4141937891 -1.0041568205 0 0.5380377752 2.6948263194 0.2693426764 0 0.7524436219 3.2289599331 1.0439827112 0 1.6816556714 -0.4500644098 1.7677323885 0 0.7652474442 -0.1355863888 1.6268275347 0 1.0759579095 -2.6846337847 0.2090311528 0 0.1168717511 -2.5372857361 0.179111429 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:-1.6652,-.1935,.1108;-1.5892,-1.62,.2414;-1.1048,.1523,-1.1548;-3.0332,.167,.1232;-.9124,.485,1.1417;-1.4164,.5716,1.9593;2.1936,.0578,1.1053;-.0206,1.9644,.6122;1.3846,-1.9844,.8255;1.4132,-.8855,-1.9538;.5379,-.4797,-1.8429;2.7378,1.0656,-.3896;2.0176,1.7072,-.2166;1.4055,-1.6002,-1.2837;2.3398,.4142,-1.0042;.538,2.6948,.2693;.7524,3.229,1.044;1.6817,-.4501,1.7677;.7652,-.1356,1.6268;1.076,-2.6846,.209;.1169,-2.5373,.1791; 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/ CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 46 670.7904316396 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) -0.0224131951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434496 0.000000 1.426651 2.307581 0.000000 1.414803 2.300520 2.313495 0.000000 1.445528 2.387341 2.328350 2.374131 0.000000 2.015907 2.789981 3.157546 2.479730 0.964396 0.000000 3.992767 4.227412 3.999500 5.319429 3.135427 3.745081 0.000000 2.759054 3.930131 2.753395 3.542023 1.806768 2.388092 2.963266 0.000000 3.608211 3.052453 3.831957 4.963747 3.387278 3.957791 2.214350 4.196789 0.000000 3.770653 3.791100 2.838250 5.019168 4.107096 5.043994 3.294971 4.094151 2.988770 0.000000 2.958467 3.188872 1.889822 4.127546 3.455651 4.402404 3.423743 3.509017 3.178232 0.971115 0.000000 4.606690 5.131587 4.023028 5.863027 4.000697 4.797787 1.883178 3.069229 3.551030 2.829849 3.056062 0.000000 4.157219 4.928381 3.612054 5.291372 3.453047 4.220977 2.121056 2.215236 3.887742 3.178893 3.101127 0.979952 0.000000 3.654138 3.360719 3.064257 4.980429 3.950042 4.816301 3.012843 4.281911 2.143950 0.979777 1.523494 3.111404 3.528803 0.000000 4.201422 4.596308 3.457764 5.495554 3.896918 4.787032 2.144306 3.253771 3.164358 1.857327 2.179295 0.979987 1.547866 2.238062 0.000000 3.636132 4.810775 3.345330 4.377835 2.783555 3.344247 3.223897 0.981386 4.787585 4.304316 3.813061 2.815596 1.844078 4.648868 3.173216 0.000000 4.292856 5.444246 4.213009 4.955310 3.211036 3.550135 3.483803 1.543741 5.256074 5.133444 4.704740 3.267572 2.346369 5.400523 3.825882 0.965057 0.000000 3.743323 3.794355 4.082660 5.031464 2.827591 3.267816 0.979224 3.172171 1.824888 3.756527 3.787579 2.840185 2.950309 3.272642 2.977149 3.666520 3.862961 0.000000 2.865061 3.109093 3.364101 4.096474 1.853350 2.317401 1.532845 2.461109 2.108027 3.715251 3.494161 3.065888 2.891805 3.320559 3.115034 3.147320 3.414681 0.979058 0.000000 3.705322 2.870135 3.829350 5.002454 3.856108 4.458505 3.094084 4.793598 0.982658 2.833430 3.059659 4.145361 4.511773 1.874203 3.559742 5.406624 5.981003 2.791007 2.933314 0.000000 2.945145 1.938054 3.241249 4.152030 3.334635 3.896795 3.450374 4.524568 1.526628 2.992992 2.915358 4.491453 4.667443 2.162946 3.879769 5.249811 5.865283 3.054302 2.878269 0.970800 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:1.6896,.1324,.0547;1.8111,-1.2625,-.2571;1.0182,.2351,1.3093;2.9962,.6587,.1867;.9124,.8425,-.9359;1.4455,1.0987,-1.6976;-2.1066,.0313,-1.1786;-.1961,2.1162,-.2931;-1.0506,-1.9134,-1.0965;-1.3804,-1.2046,1.7882;-.562,-.682,1.7925;-2.8626,.7565,.3862;-2.2254,1.4999,.3471;-1.2405,-1.8177,1.0369;-2.4167,.084,.9425;-.8651,2.7196,.0963;-1.1048,3.3208,-.6196;-1.4954,-.3167,-1.8601;-.6382,.0879,-1.615;-.6868,-2.6452,-.5509;.2411,-2.385,-.4333; 0.9644165 0.7108432 0.5727230 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= 5.55D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152608721727 -783.185649278096 -0.033040556369 -783.185813040282 -0.000163762186 -783.185966469028 -0.000153428746 -783.185975214514 -0.000008745487 -783.185976092563 -0.000000878048 -783.185976113933 -0.000000021371 -783.185976125173 -0.000000011240 -783.185976125206 -0.000000000033 -783.185976125 9 7.805392992463e+02 -3.214320913412e+03 9.798192268566e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1256.500S Wed Jun 28 09:17:05 2023 -24.63859 -24.63480 -24.63289 -19.12129 -19.11592 -19.11551 -19.11454 -19.11117 -19.10826 -6.83962 -1.18752 -1.14629 -1.14234 -1.01629 -1.01037 -1.00298 -0.99685 -0.99634 -0.98411 -0.56798 -0.53493 -0.52323 -0.52144 -0.51715 -0.51663 -0.50975 -0.49045 -0.48580 -0.43318 -0.42041 -0.41209 -0.40807 -0.40304 -0.39959 -0.39633 -0.38796 -0.38094 -0.37555 -0.36250 -0.34940 -0.32269 -0.31797 -0.31619 -0.31512 -0.31197 -0.30762 -0.00148 0.02880 0.02898 0.03483 0.07616 0.07839 0.08983 0.09817 0.11177 0.12835 0.13579 0.13967 0.14723 0.14925 0.15626 0.16138 0.17187 0.18119 0.18507 0.19313 0.19994 0.20449 0.21774 0.22065 0.23013 0.23474 0.23912 0.24535 0.24937 0.25477 0.25707 0.26487 0.26778 0.27091 0.27284 0.27716 0.28294 0.28656 0.29501 0.30308 0.31821 0.32615 0.35480 0.35618 0.37095 0.38240 0.39605 0.40550 0.41651 0.42633 0.43886 0.44100 0.46246 0.47017 0.47572 0.48524 0.49615 0.50261 0.51677 0.52560 0.53037 0.54212 0.55305 0.56143 0.56687 0.58110 0.58718 0.60053 0.60355 0.61620 0.63181 0.63931 0.65048 0.65822 0.67015 0.68108 0.69428 0.71849 0.72782 0.74540 0.75860 0.75924 0.76684 0.79653 0.80280 0.80794 0.81506 0.84977 0.87531 0.88213 0.88843 0.90808 0.91895 0.92984 0.93539 0.94692 0.96480 0.97725 0.98320 0.99136 0.99969 1.01048 1.01093 1.02163 1.02413 1.03141 1.04176 1.04749 1.06250 1.06366 1.07146 1.08115 1.09404 1.10683 1.12255 1.13342 1.13831 1.15109 1.15619 1.16325 1.17638 1.18499 1.19692 1.20009 1.20331 1.21622 1.22732 1.26062 1.26598 1.28034 1.28508 1.29398 1.30274 1.31697 1.32861 1.34044 1.34723 1.35257 1.35977 1.36548 1.37236 1.38951 1.40063 1.40782 1.43081 1.43407 1.44777 1.46191 1.46468 1.47974 1.48797 1.49858 1.52726 1.54301 1.55923 1.56362 1.57577 1.59556 1.59798 1.62524 1.63377 1.65308 1.67087 1.68999 1.71575 1.72967 1.73872 1.74561 1.76295 1.78280 1.79750 1.80313 1.84813 1.89842 1.94133 1.96522 1.97406 1.99767 2.01188 2.04006 2.06556 2.08382 2.16056 2.16655 2.18483 2.21237 2.21711 2.22187 2.25620 2.27087 2.30908 2.31314 2.33271 2.41520 2.51118 2.53199 2.58657 2.67200 2.69808 2.71252 2.74189 2.75786 2.77532 2.77781 2.78862 2.81851 2.85221 2.86703 2.87393 2.90300 2.93143 3.00054 3.08676 3.13956 3.14664 3.20045 3.20362 3.21700 3.22849 3.25487 3.28097 3.28878 3.31488 3.33054 3.33373 3.35481 3.37247 3.37520 3.42955 3.44634 3.45321 3.47497 3.48321 3.48704 3.50804 3.51993 3.56289 3.57029 3.58353 3.58770 3.59669 3.62457 3.64048 3.79978 3.83743 3.90682 3.93169 3.93639 3.95219 4.00445 4.06973 4.09651 4.10934 4.12312 4.15843 4.16550 4.17394 4.17861 4.20416 4.22448 4.23720 4.27765 4.32641 4.35230 4.36852 4.37342 4.41862 4.63351 4.65192 4.66647 4.66733 4.68264 4.69795 4.70771 4.71788 4.73386 4.75138 4.75612 4.75913 4.77933 4.80077 4.81971 4.84269 4.86715 4.88757 4.90050 4.90272 4.91555 4.93194 4.95168 4.97701 5.01669 5.02053 5.02490 5.03721 5.04448 5.05473 5.08355 5.10698 5.14592 5.15039 5.17091 5.19903 5.20108 5.21933 5.24006 5.24611 5.25543 5.27297 5.28739 5.30538 5.31414 5.33485 5.34691 5.35986 5.36663 5.37407 5.39179 5.40536 5.42122 5.42861 5.45257 5.46606 5.47603 5.49033 5.53875 5.57092 5.59995 5.60499 5.61519 5.62026 5.63021 5.64269 5.64302 5.67732 5.69406 5.72911 5.76146 5.79479 5.80480 5.82252 5.86234 5.88725 5.90206 5.91365 5.97875 6.10366 6.42192 6.45080 6.49300 6.50618 6.54210 6.58029 6.65421 6.65941 6.66131 6.66411 6.67798 6.71491 6.72375 6.75285 6.79837 6.86049 6.87674 6.90329 6.94277 6.97148 6.97709 7.00565 7.01246 7.02235 7.02985 7.07093 7.08497 7.09097 7.10627 7.11676 7.13569 7.15333 7.22854 7.33925 7.36481 7.39431 7.41959 7.43420 7.65417 8.04940 8.07182 14.36745 14.37238 14.37856 14.38242 14.38656 14.38689 14.39182 14.39507 14.40043 14.41299 14.43712 14.44697 14.45698 14.46039 14.47268 14.49946 14.53703 14.57860 14.66147 14.68758 14.69586 14.70771 14.71191 14.73419 14.99807 15.07806 15.08700 15.09543 15.09880 15.10174 15.99387 19.34275 19.35125 19.36663 19.37124 19.37932 19.40080 19.40832 19.41324 19.44188 19.46624 19.52154 19.56813 19.58592 19.63101 19.65233 50.02574 50.04299 50.05604 50.06766 50.07380 50.19120 66.99138 67.06457 67.07434 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 1.340159 -0.523307 -0.506093 -0.596300 -0.955614 0.307817 0.389042 0.468967 0.410629 -0.754970 0.345430 -0.879082 0.445038 0.383060 0.427725 -0.778048 0.292921 -0.847295 0.459498 -0.771044 0.341466 -1.00000 1.5183 4.3546 -4.1347 6.1938 -97.2607 -75.1633 -73.5040 -3.3502 -2.7316 -9.5168 -15.2847 6.8127 8.4720 -3.3502 -2.7316 -9.5168 20.7880 55.1547 -5.0415 7.9610 -6.0315 -16.1729 31.4626 19.2642 -18.4822 -1.0839 -1513.5793 -916.8481 -514.3846 20.3626 12.9554 -73.2313 -93.7185 -22.0636 0.2582 -352.4459 -302.1278 -226.6748 -18.8209 19.0610 -14.8066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-046 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF10 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1859761 RMSD=7.276e-09 Dipole=-0.685986,1.4034721,1.8702578 Quadrupole=-12.0495719,3.7842943,8.2652776,1.0585267,-1.4399323,6.3652627 PG=C01[X(B1F3H11O6)] 0 -1.6651742257 -0.1934577936 0.1108218234 0 -1.5892147668 -1.6199820184 0.2413552009 0 -1.104779013 0.152328939 -1.1547693717 0 -3.0332402796 0.1669734741 0.1231506232 0 -0.9123828296 0.4849543359 1.1416535718 0 -1.4164379222 0.5715782699 1.9592621746 0 2.1935990481 0.0578090514 1.1052681535 0 -0.020600078 1.9644105754 0.6121776241 0 1.3845822936 -1.9843861873 0.8254893088 0 1.4131714633 -0.8855269696 -1.953797372 0 0.5378987916 -0.4797371193 -1.8429033808 0 2.7377822256 1.065565239 -0.3896073144 0 2.0175875162 1.7072052658 -0.2166208667 0 1.4055078661 -1.6002453468 -1.283662381 0 2.3397638691 0.4141937891 -1.0041568205 0 0.5380377752 2.6948263194 0.2693426764 0 0.7524436219 3.2289599331 1.0439827112 0 1.6816556714 -0.4500644098 1.7677323885 0 0.7652474442 -0.1355863888 1.6268275347 0 1.0759579095 -2.6846337847 0.2090311528 0 0.1168717511 -2.5372857361 0.179111429