Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization acidity/ CONF3 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:-1.7116,-.0413,.2712;-3.0036,-.5763,.1461;-.8464,-1.1177,.6348;-1.2991,.4439,-.9874;-1.6416,1.0422,1.212;-1.9053,.7754,2.0977;.066,1.7988,1.3937;1.277,-.945,1.5995;.1926,-1.544,-2.3606;2.7943,-.5325,-.9829;2.6436,-.5226,-.0162;1.3992,1.7902,-1.4;.5041,1.4464,-1.4965;2.1087,-1.1442,-1.3116;1.9479,.9795,-1.3056;2.0688,-.41,1.7171;1.7293,.5113,1.6636;.9954,2.0911,1.3632;1.1913,2.1051,.405;.6145,-2.151,-1.7435;.1449,-1.9892,-.9154; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141433/Gau-17131.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141433/" 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/ CONF3 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 8 9 10 10 10 11 12 12 12 14 16 17 18 20 2 3 4 5 6 7 18 16 20 11 14 15 16 13 15 19 20 17 18 19 21 1.404 1.428 1.4106 1.4367 0.9619 1.8765 0.9748 0.9628 0.9629 0.9785 0.9758 1.7625 1.8296 0.9637 0.9835 1.8441 1.8528 0.9833 1.7677 0.9781 0.9657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 8 8 11 7 7 17 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 7 7 14 15 15 15 19 19 11 17 17 17 19 19 14 21 21 107.0396 108.701 112.9938 108.0146 111.8491 108.0993 112.3621 114.3207 105.7981 103.3515 95.6413 97.976 103.515 93.1054 96.295 96.223 103.3012 96.579 97.0387 103.0565 95.5165 99.2152 103.3431 95.8093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 10 10 16 12 5 10 10 10 16 12 7 11 14 15 17 19 7 11 14 15 17 19 18 16 20 12 18 18 18 16 20 12 18 18 8 1 5 1 1 1 8 1 5 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.2683 170.3365 173.516 173.2807 169.6465 172.217 182.0591 180.7309 177.4142 184.7362 174.4287 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 14 14 15 15 11 11 15 15 13 13 15 15 8 8 11 11 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 5 5 5 5 5 5 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 6 7 6 7 6 7 17 19 17 19 13 19 13 19 8 17 8 17 9 21 9 21 7 17 7 17 7 19 7 19 60.0835 -179.3201 -60.7875 59.8089 -179.5767 -58.9803 -52.6213 43.4829 70.9216 167.0257 -86.9387 6.8026 17.0058 110.7471 -4.885 -108.5901 93.3573 -10.3479 123.2952 19.3481 26.928 -77.019 -2.396 94.8025 -105.9628 -8.7643 11.0025 -92.4859 107.8896 4.4012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 296 A 286 A 448 296 665.4580584670 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= 2.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 55 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00195 0.00317 0.00424 0.00559 0.00634 0.00778 0.00922 0.01065 0.01137 0.01347 0.01651 0.02044 0.02397 0.03083 0.03626 0.03978 0.04143 0.04627 0.04887 0.05584 0.05782 0.06216 0.06254 0.06409 0.06813 0.07258 0.07678 0.07867 0.08754 0.09836 0.10682 0.11911 0.12497 0.13863 0.15059 0.20651 0.23052 0.24277 0.29331 0.31904 0.36358 0.40364 0.44567 0.48078 0.48888 0.50141 0.51351 0.51837 0.53253 0.53574 0.54722 0.55070 0.55213 0.56011 1.05362 3.67511 -1.89658549e-08 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 2.67302 2.75055 2.69153 2.70469 1.82196 3.45992 1.85249 1.83382 1.82461 1.85194 1.85002 3.46089 3.52330 1.83450 1.85593 3.56037 3.51268 1.85363 3.50709 1.84982 1.83826 1.85845 1.90161 1.97919 1.86528 1.95587 1.89942 1.95117 2.03382 1.93275 1.80294 1.64462 1.66784 1.81261 1.58151 1.69514 1.64876 1.79381 1.69746 1.56702 1.79677 1.64568 1.87382 1.82373 1.67517 3.01017 2.92479 2.93520 3.00717 2.91171 2.88010 3.03648 3.16034 3.17644 3.09849 3.22614 3.06569 0.96760 -3.06857 -1.13714 1.10988 3.08699 -0.94918 -1.02993 0.60513 1.20026 2.83532 -1.33632 0.25706 0.47025 2.06362 -0.26177 -2.05842 1.40339 -0.39326 2.36128 0.51279 0.71283 -1.13566 -0.03005 1.53540 -1.83741 -0.27196 0.32896 -1.46633 1.98384 0.18856 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00004 -0.00004 -0.00000 0.00000 -0.00000 0.00010 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00010 0.00012 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00023 -0.00000 0.00000 0.00001 -0.00004 0.00001 0.00004 -0.00001 -0.00001 0.00003 -0.00029 0.00014 0.00001 0.00005 0.00004 0.00000 -0.00018 0.00006 0.00005 0.00001 -0.00001 0.00003 0.00004 -0.00006 -0.00002 0.00001 -0.00010 -0.00004 -0.00009 0.00013 0.00008 -0.00006 0.00005 0.00023 -0.00004 0.00003 -0.00011 -0.00001 0.00008 0.00039 0.00036 0.00038 0.00035 0.00034 0.00031 -0.00029 -0.00037 -0.00042 -0.00049 -0.00000 -0.00018 0.00002 -0.00016 -0.00001 -0.00003 0.00004 0.00002 0.00016 0.00017 0.00009 0.00010 0.00016 0.00019 0.00018 0.00021 -0.00008 -0.00012 -0.00003 -0.00007 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00016 -0.00012 0.00001 -0.00012 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00003 -0.00007 -0.00005 -0.00002 -0.00014 0.00006 -0.00001 -0.00008 -0.00003 0.00010 -0.00002 0.00011 0.00009 -0.00000 -0.00001 -0.00016 -0.00001 0.00005 0.00000 -0.00003 -0.00005 -0.00010 -0.00007 0.00008 -0.00002 -0.00010 -0.00011 0.00017 0.00012 0.00001 0.00011 -0.00004 0.00013 -0.00002 0.00014 -0.00002 0.00006 0.00007 -0.00008 -0.00007 -0.00003 -0.00011 -0.00006 -0.00014 0.00001 0.00001 0.00005 0.00006 -0.00022 -0.00020 -0.00008 -0.00006 -0.00018 -0.00009 -0.00016 -0.00008 -0.00005 -0.00005 0.00005 0.00005 0.00002 -0.00002 -0.00000 0.00000 -0.00000 0.00016 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00015 0.00013 0.00001 -0.00001 -0.00017 -0.00012 -0.00001 0.00011 0.00001 0.00000 -0.00000 -0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00000 -0.00036 0.00010 -0.00000 -0.00009 0.00010 -0.00001 -0.00025 0.00003 0.00015 -0.00000 0.00010 0.00012 0.00004 -0.00007 -0.00018 0.00000 -0.00005 -0.00003 -0.00012 0.00007 -0.00003 -0.00013 0.00012 0.00021 -0.00015 -0.00007 0.00006 0.00011 0.00009 0.00051 0.00032 0.00052 0.00033 0.00048 0.00029 -0.00023 -0.00030 -0.00050 -0.00056 -0.00004 -0.00029 -0.00005 -0.00030 -0.00000 -0.00001 0.00009 0.00008 -0.00007 -0.00004 0.00001 0.00005 -0.00001 0.00011 0.00001 0.00014 -0.00013 -0.00018 0.00002 -0.00003 2.67304 2.75052 2.69153 2.70469 1.82196 3.46008 1.85249 1.83381 1.82462 1.85193 1.85003 3.46104 3.52343 1.83451 1.85591 3.56020 3.51256 1.85363 3.50720 1.84983 1.83827 1.85845 1.90158 1.97921 1.86532 1.95584 1.89942 1.95117 2.03346 1.93285 1.80294 1.64452 1.66793 1.81261 1.58126 1.69517 1.64891 1.79381 1.69756 1.56714 1.79681 1.64562 1.87364 1.82373 1.67513 3.01014 2.92467 2.93527 3.00715 2.91158 2.88023 3.03670 3.16019 3.17636 3.09855 3.22626 3.06578 0.96811 -3.06825 -1.13663 1.11020 3.08747 -0.94888 -1.03016 0.60483 1.19976 2.83476 -1.33635 0.25676 0.47020 2.06332 -0.26177 -2.05843 1.40348 -0.39318 2.36121 0.51276 0.71284 -1.13561 -0.03006 1.53550 -1.83740 -0.27183 0.32883 -1.46650 1.98386 0.18853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.000695 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.482741e-09 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 8 9 10 10 10 11 12 12 12 14 16 17 18 20 2 3 4 5 6 7 18 16 20 11 14 15 16 13 15 19 20 17 18 19 21 1.4145 1.4555 1.4243 1.4313 0.9641 1.8309 0.9803 0.9704 0.9655 0.98 0.979 1.8314 1.8645 0.9708 0.9821 1.8841 1.8588 0.9809 1.8559 0.9789 0.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 13 13 15 8 8 11 7 7 17 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 7 7 14 15 15 15 19 19 11 17 17 17 19 19 14 21 21 106.4813 108.9545 113.3993 106.8726 112.063 108.8286 111.794 116.5293 110.7383 103.301 94.2297 95.5599 103.8551 90.6138 97.1246 94.4668 102.7779 97.2571 89.7838 102.9474 94.2906 107.362 104.4919 95.9804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 10 10 10 16 12 5 10 10 10 16 7 11 14 15 17 19 7 11 14 15 17 18 16 20 12 18 18 18 16 20 12 18 8 1 5 1 1 1 8 1 5 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.5781 168.1745 172.2983 166.8287 165.0178 173.9776 181.074 181.9964 177.5303 184.8445 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 14 14 15 15 11 11 15 15 13 13 15 15 8 8 11 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 5 5 5 5 5 5 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 6 7 6 7 6 7 17 19 17 19 13 19 13 19 8 17 8 17 9 21 9 21 7 17 7 17 7 19 7 55.4394 -175.8159 -65.1535 63.5912 176.8715 -54.3838 -59.0107 34.6714 68.7696 162.4518 -76.5652 14.7282 26.9431 118.2366 -14.9984 -117.9387 80.4083 -22.532 135.2914 29.3808 40.8421 -65.0685 -1.7216 87.9718 -105.2757 -15.5824 18.848 -84.0143 113.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0215297307 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:-1.7116,-.0413,.2712;-3.0036,-.5763,.1461;-.8464,-1.1177,.6348;-1.2991,.4439,-.9874;-1.6416,1.0422,1.212;-1.9053,.7754,2.0977;.066,1.7988,1.3937;1.277,-.945,1.5995;.1926,-1.544,-2.3606;2.7943,-.5325,-.9829;2.6436,-.5226,-.0162;1.3992,1.7902,-1.4;.5041,1.4464,-1.4965;2.1087,-1.1442,-1.3116;1.9479,.9795,-1.3056;2.0688,-.41,1.7171;1.7293,.5113,1.6636;.9954,2.0911,1.3632;1.1914,2.1051,.405;.6145,-2.151,-1.7435;.1448,-1.9892,-.9154; 0.000000 1.403995 0.000000 1.428035 2.277173 0.000000 1.410583 2.287123 2.296726 0.000000 1.436689 2.368789 2.372857 2.304992 0.000000 2.010158 2.615813 2.616343 3.161586 0.961853 0.000000 2.793939 4.076855 3.148703 3.060931 1.876532 2.330090 0.000000 3.393072 4.535676 2.338670 3.906120 3.552078 3.651783 3.006253 0.000000 3.579176 4.175618 3.199010 2.839434 4.776632 5.445877 5.028391 4.149315 0.000000 4.702876 5.906961 4.026660 4.208224 5.193644 5.769497 4.304212 3.023427 3.112813 0.000000 4.391109 5.649785 3.599690 4.174003 4.724342 5.181300 3.744372 2.157837 3.542105 0.978473 0.000000 3.978065 5.232226 4.199916 3.043695 4.077857 4.917748 3.095526 4.061262 3.673610 2.741361 2.968631 0.000000 3.201167 4.369622 3.597313 2.125058 3.478987 4.378795 2.944326 3.987659 3.128266 3.069938 3.262770 0.963721 0.000000 4.279809 5.346364 3.538660 3.773667 5.021344 5.605469 4.489161 3.034144 2.220707 0.975827 1.533176 3.020286 3.052908 0.000000 4.113469 5.389417 3.996441 3.306279 4.384841 5.145074 3.390992 3.548743 3.249912 1.762522 2.098320 0.983495 1.529389 2.129796 0.000000 4.064255 5.312773 3.189158 4.403034 4.016311 4.164592 2.999088 0.962834 4.629643 2.798476 1.829565 3.873761 4.027619 3.116721 3.328990 0.000000 3.752879 5.087887 3.216561 4.025420 3.442169 3.669992 2.120628 1.526291 4.772787 3.037691 2.174033 3.336247 3.515915 3.425864 3.013831 0.983298 0.000000 3.614951 4.958758 3.770835 3.674773 2.841992 3.268812 0.974770 3.058308 5.265423 3.952586 3.383837 2.808724 2.972322 4.342939 3.043882 2.744596 1.767654 0.000000 3.612801 4.985491 3.819888 3.301697 3.131541 3.771318 1.528929 3.276809 4.686329 3.384132 3.031693 1.844056 2.126464 3.787656 2.183008 2.969382 2.100876 0.978094 0.000000 3.731082 4.375079 2.976346 3.311668 4.901222 5.446928 5.073868 3.615132 0.962926 2.819498 3.122905 4.033260 3.607585 1.852805 3.430729 4.137911 4.465336 5.271848 4.802451 0.000000 2.940831 3.610495 2.035951 2.830163 4.111713 4.574366 4.436956 2.948981 1.512984 3.024221 3.033621 4.011496 3.502827 2.174345 3.495176 3.622891 3.926037 4.750132 4.427355 0.965747 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:-1.7866,.0383,.0053;-3.0595,.6286,-.0443;-1.0332,.5763,-1.082;-1.1556,.4242,1.2064;-1.8317,-1.3971,-.034;-2.2468,-1.7284,-.8359;-.1501,-2.2258,.0506;.9082,-.3251,-2.0243;.4665,2.7129,.7671;2.8426,.8667,-.0296;2.5359,.2619,-.735;1.6219,-.5614,1.9668;.7426,-.1671,1.9568;2.1981,1.5985,-.0642;2.1173,-.0354,1.2995;1.6892,-.8728,-1.8938;1.3975,-1.5259,-1.2191;.7819,-2.5029,.1192;1.1327,-1.9254,.8264;.7587,2.762,-.1491;.1659,2.1511,-.6051; 0.9862057 0.6678727 0.5605998 -24.63438 -24.63411 -24.62971 -19.13108 -19.11772 -19.11528 -19.11144 -19.11119 -19.10536 -6.83867 -1.19034 -1.14591 -1.14290 -1.02404 -1.01774 -1.00626 -1.00213 -0.99309 -0.98712 -0.56515 -0.53566 -0.52815 -0.52244 -0.51999 -0.51882 -0.51619 -0.49242 -0.48711 -0.42656 -0.42405 -0.40952 -0.40679 -0.40288 -0.40086 -0.39963 -0.39174 -0.37880 -0.37571 -0.36024 -0.34647 -0.32672 -0.31842 -0.31717 -0.31506 -0.31013 -0.30595 -0.00303 0.02300 0.03148 0.03483 0.07598 0.08363 0.08794 0.10266 0.11346 0.12611 0.13215 0.14167 0.14520 0.15651 0.15730 0.16568 0.17045 0.18462 0.18955 0.19914 0.20918 0.21154 0.21305 0.21777 0.22341 0.23772 0.24364 0.25116 0.25218 0.26006 0.26427 0.26940 0.27248 0.28070 0.28559 0.29179 0.29953 0.30705 0.30889 0.31123 0.34046 0.34140 0.35162 0.37547 0.40239 0.41155 0.41464 0.42645 0.45570 0.47022 0.48390 0.49244 0.50716 0.51980 0.52651 0.53283 0.53949 0.54622 0.55776 0.56960 0.58520 0.59540 0.60327 0.62716 0.63464 0.65006 0.65549 0.67405 0.68616 0.76443 0.94746 0.96275 0.96753 0.97969 0.98811 0.99013 0.99999 1.01342 1.02814 1.03457 1.04344 1.05933 1.06503 1.06721 1.07896 1.08486 1.11374 1.12491 1.14513 1.16263 1.21382 1.23154 1.26671 1.27485 1.28838 1.31552 1.32263 1.33241 1.34432 1.36115 1.36533 1.37506 1.38610 1.39382 1.40313 1.41690 1.43529 1.44048 1.44889 1.46359 1.47228 1.48472 1.49449 1.51780 1.51920 1.52911 1.53697 1.55589 1.56943 1.61496 1.62125 1.65672 1.69252 1.70254 1.71914 1.73612 1.75497 1.76961 1.78805 1.81795 2.01111 2.02503 2.03963 2.06100 2.10780 2.14898 2.16504 2.18198 2.22437 2.27875 2.31423 2.33015 2.33738 2.37629 2.39360 2.44888 2.48894 2.61873 2.65557 2.66552 2.67077 2.71292 2.73437 2.74082 2.76816 2.77226 2.79475 2.80289 3.07680 3.08653 3.10131 3.12982 3.13243 3.13568 3.14482 3.15060 3.16031 3.16696 3.16895 3.22583 3.23819 3.32729 3.34735 3.35427 3.37430 3.37549 3.52386 3.68110 3.69814 3.72742 3.75151 3.79108 3.79838 3.80574 3.81641 3.82577 3.84386 3.85661 3.86091 3.88638 3.89584 3.92484 3.93286 3.93986 3.95456 3.96709 3.99187 4.11644 4.23858 4.26187 4.37104 4.66193 4.67574 5.01858 5.02786 5.03923 5.05196 5.07769 5.08973 5.29982 5.36213 5.38664 5.41731 5.46996 5.49673 5.57958 5.61752 5.69551 5.70950 5.74495 5.77608 6.30930 6.32885 6.38089 6.41756 6.42184 6.45472 6.49421 6.60494 6.61774 14.57994 49.89749 49.91573 49.92341 49.94084 49.94672 49.98127 66.84578 66.85019 66.85932 1-A. -2.1745 1.4737 -1.3727 2.9639 -101.2239 -81.7010 -73.7736 6.4004 4.5094 6.6396 -15.6578 3.8652 11.7926 6.4004 4.5094 6.6396 -28.8346 17.5681 -7.3195 -28.7342 -21.0733 -8.7051 -29.4972 16.4552 6.9655 -6.8929 -1635.7977 -1035.6417 -537.5783 -4.9323 26.8193 7.5313 59.3274 -1.3344 -0.3706 -385.9947 -346.9002 -210.1515 16.6701 26.6292 37.4938 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:-1.6065,-.0176,.3065;-2.8995,-.5846,.2199;-.6862,-1.1215,.5372;-1.2644,.549,-.9546;-1.4956,.994,1.3129;-1.7651,.6681,2.1793;.1092,1.8689,1.4196;1.0187,-.8302,1.4309;.2171,-1.7716,-2.5216;2.8144,-.5729,-.9664;2.6188,-.5576,-.0062;1.2968,1.7466,-1.4107;.4026,1.3712,-1.366;2.1343,-1.1789,-1.3251;1.8847,.9653,-1.318;1.8697,-.4477,1.6976;1.6864,.5159,1.6905;1.0233,2.2203,1.3752;1.22,2.1993,.4165;.6153,-2.1681,-1.7364;.0761,-1.8381,-.997; 0.000000 1.414504 0.000000 1.455526 2.299473 0.000000 1.424296 2.310463 2.313133 0.000000 1.431260 2.378520 2.394179 2.322274 0.000000 2.000684 2.587511 2.657610 3.175902 0.964141 0.000000 2.782386 4.063387 3.217735 3.043995 1.830910 2.352010 0.000000 2.969162 4.108414 1.946854 3.578448 3.108596 3.248745 2.848215 0.000000 3.794698 4.317177 3.254987 3.167866 5.028399 5.655017 5.366374 4.141340 0.000000 4.633824 5.835736 3.849146 4.230267 5.121118 5.692658 4.355814 3.006192 3.256017 0.000000 4.271114 5.523022 3.396557 4.147715 4.590844 5.049460 3.770807 2.167881 3.683676 0.980004 0.000000 3.806575 5.069690 3.994045 2.863839 3.972577 4.840039 3.071808 3.845943 3.844103 2.807201 3.004939 0.000000 2.960159 4.152602 3.319838 1.903696 3.304789 4.214521 2.844889 3.612194 3.353652 3.123428 3.237433 0.970776 0.000000 4.243107 5.299012 3.380373 3.830669 4.985624 5.558515 4.574214 2.993559 2.336383 0.978989 1.536322 3.044163 3.082748 0.000000 3.974109 5.258892 3.795578 3.197188 4.283543 5.063631 3.385789 3.395607 3.423469 1.831422 2.139921 0.982114 1.537393 2.158692 0.000000 3.768861 4.994808 2.886783 4.225032 3.681341 3.832607 2.922939 0.970413 4.720790 2.829282 1.864452 3.847725 3.853157 3.121138 3.330360 0.000000 3.611465 4.939990 3.104835 3.962896 3.239767 3.489186 2.095592 1.524771 5.013242 3.084874 2.213683 3.359118 3.423674 3.488032 3.048360 0.980901 0.000000 3.614723 4.958857 3.846080 3.668082 2.802218 3.291013 0.980296 3.050998 5.636526 4.061153 3.488675 2.839127 2.936061 4.481138 3.093657 2.817609 1.855870 0.000000 3.593873 4.975831 3.830912 3.282639 3.103318 3.789791 1.532709 3.201085 5.040474 3.484151 3.120221 1.884066 2.128684 3.909118 2.230077 3.011648 2.162012 0.978881 0.000000 3.705961 4.323025 2.821130 3.395169 4.873697 5.389142 5.149194 3.461862 0.965544 2.823799 3.098666 3.986870 3.564995 1.858831 3.406593 4.040574 4.482684 5.395100 4.906643 0.000000 2.800801 3.450627 1.857057 2.738134 3.978309 4.445234 4.425307 2.792663 1.532524 3.016579 3.014427 3.809339 3.246933 2.185935 3.351609 3.522985 3.918749 4.795372 4.428020 0.972765 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:-1.7053,.1065,.0214;-2.9496,.7768,-.0358;-.8585,.7206,-.9907;-1.097,.3669,1.2827;-1.8138,-1.3096,-.1555;-2.2653,-1.5341,-.9773;-.2691,-2.2766,.0208;.6124,-.2682,-1.7962;.6857,2.9438,.8169;2.8856,.7245,-.0978;2.4865,.1644,-.7959;1.5038,-.6448,1.926;.6207,-.2569,1.816;2.2987,1.5077,-.0745;2.0565,-.1596,1.2751;1.3859,-.8421,-1.9148;1.2098,-1.5758,-1.288;.6333,-2.6483,.1125;1.0332,-2.0847,.8058;.9036,2.7358,-.1004;.2174,2.1039,-.3763; 0.9697131 0.7097664 0.5810116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 -8.55521593e-01 5.79784058e-01 -5.40047682e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002669559 0.004772798 0.004119322 -0.010059995 -0.003741764 -0.000435940 0.007585742 -0.007324692 0.001308563 0.003984273 0.003513551 -0.008656463 0.001723632 0.004524257 0.001420302 -0.000969800 -0.001391611 0.001291909 -0.004680066 -0.001645049 0.000007975 -0.004365887 -0.002739524 -0.000478377 -0.001391443 0.001683179 -0.002894757 0.002779108 0.000700086 -0.001114961 0.000446766 0.000167141 0.002632164 0.001830491 0.003023381 -0.000271731 -0.005538538 -0.001754548 0.000045330 -0.001424073 -0.002065756 -0.001486837 0.001464957 -0.001107498 -0.000167653 0.003512972 -0.000648517 0.000723149 -0.000486940 0.002166413 0.000297839 0.002245774 0.001694318 0.001791117 0.000979135 0.000700221 -0.002298045 0.002824137 -0.001773269 -0.000839495 -0.003129803 0.001246881 0.005006589 0.010059995 0.003167604 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.147165196332 -783.147165968286 -0.000000771954 -783.147165970845 -0.000000002559 -783.147165975563 -0.000000004718 -783.147165975666 -0.000000000103 -783.147165975683 -0.000000000018 -783.147165976 6 7.806489403586e+02 -3.214713596211e+03 9.795778500161e+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) PT21174.700S Wed Jun 28 09:19:20 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.982142 -0.463737 -0.489104 -0.487407 -0.807725 0.316119 0.403016 0.308892 0.300346 -0.825606 0.400167 -0.752547 0.321052 0.405093 0.423660 -0.718787 0.404238 -0.805300 0.387160 -0.620983 0.319311 -1.00000 -24.64467 -24.64244 -24.63436 -19.12820 -19.11660 -19.11437 -19.11211 -19.11115 -19.11021 -6.85022 -1.19371 -1.15234 -1.14727 -1.01900 -1.01384 -1.00338 -1.00304 -0.99519 -0.98661 -0.57210 -0.53826 -0.53053 -0.52344 -0.51947 -0.51759 -0.51209 -0.49452 -0.48868 -0.43294 -0.42739 -0.41315 -0.40885 -0.40677 -0.39991 -0.39607 -0.38864 -0.38425 -0.37833 -0.36614 -0.35267 -0.32486 -0.31759 -0.31720 -0.31461 -0.31170 -0.30727 -0.00212 0.02329 0.03162 0.03667 0.07654 0.08418 0.09099 0.10239 0.11517 0.12931 0.13339 0.14302 0.15197 0.15529 0.15808 0.16286 0.17229 0.18618 0.19222 0.20085 0.20663 0.21031 0.21764 0.22035 0.22834 0.23395 0.24034 0.24931 0.25230 0.25765 0.26198 0.26595 0.26958 0.27492 0.28283 0.28583 0.29836 0.30444 0.30564 0.31433 0.32958 0.33811 0.34918 0.36469 0.39437 0.39751 0.41146 0.42464 0.44832 0.45411 0.48428 0.48710 0.51174 0.51551 0.52320 0.53522 0.53652 0.54131 0.55535 0.57715 0.58091 0.59029 0.60376 0.61998 0.64237 0.65092 0.67507 0.67745 0.68813 0.76498 0.94485 0.96068 0.96545 0.98315 0.99164 0.99527 1.01291 1.02191 1.03359 1.03912 1.04497 1.05544 1.06324 1.07068 1.08644 1.10495 1.11647 1.12951 1.14046 1.17449 1.22328 1.23902 1.25268 1.26987 1.28895 1.31409 1.31882 1.32363 1.35182 1.36502 1.36815 1.37406 1.38391 1.39280 1.40122 1.41501 1.42386 1.43140 1.45006 1.45709 1.46059 1.47524 1.48929 1.49628 1.50352 1.51919 1.53884 1.55320 1.56756 1.60223 1.61320 1.65220 1.68066 1.69119 1.71965 1.73280 1.75496 1.78198 1.79951 1.81834 1.98926 2.03245 2.04410 2.06429 2.10028 2.17001 2.20928 2.22344 2.25621 2.28158 2.30331 2.31617 2.36926 2.37825 2.39930 2.43094 2.45393 2.59019 2.63673 2.65496 2.68979 2.70535 2.72321 2.72944 2.74399 2.74752 2.76647 2.81558 3.08124 3.08829 3.09917 3.12332 3.13395 3.14064 3.14598 3.15337 3.15973 3.16024 3.17050 3.21305 3.23470 3.32316 3.33182 3.35343 3.37979 3.39047 3.51941 3.66701 3.71218 3.73287 3.75449 3.78965 3.80278 3.80981 3.82238 3.82878 3.84546 3.85385 3.86789 3.87657 3.90459 3.92522 3.93464 3.93993 3.94430 3.95177 3.97362 4.09732 4.20943 4.22995 4.35082 4.64425 4.66234 5.01267 5.02802 5.04484 5.06137 5.06673 5.08248 5.30146 5.34326 5.37778 5.42214 5.44591 5.48477 5.57126 5.63710 5.69625 5.71548 5.72687 5.75360 6.31482 6.32754 6.37465 6.41744 6.43882 6.46042 6.54187 6.61718 6.64562 14.54682 49.88974 49.90616 49.92222 49.93255 49.93860 49.97161 66.84262 66.84776 66.85879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.964432 -0.458011 -0.476928 -0.466221 -0.792901 0.325559 0.404849 0.325707 0.308214 -0.798576 0.387261 -0.753935 0.323791 0.398622 0.406768 -0.725394 0.379895 -0.797105 0.380639 -0.665561 0.328894 -1.00000 -1.08206659e+00 7.58472499e-01 -3.12211920e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7503 1.9278 -0.7936 3.4512 -96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275 -12.1760 3.6148 8.5612 6.4068 5.5915 8.2275 -34.0497 38.5436 -3.5173 -21.4868 -23.2823 -9.7424 -29.2419 15.5143 12.3767 -2.4639 -1518.4534 -1043.4729 -553.1255 -2.3451 27.6263 10.6208 74.6583 4.3105 2.9867 -367.2040 -311.2477 -211.4589 23.9035 26.6287 33.9770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.147166 4.017E-9 4.866E-6 -10.7365696,-1.8599036,12.5964732,-1.2593016,-1.3936515,0.021346 C01 [X(B1F3H11O6)] -1.1023103 -0.7924859 0.0224251 -0.000008629 0.000007656 0.000008368 0.000007684 0.000001939 0.000003206 0.000002273 -0.000004674 0.000001792 0.000002831 -0.000002136 -0.000000961 -0.000005744 0.000000150 -0.000003255 0.000004413 -0.000003545 0.000002268 0.000001269 0.000001203 -0.000003526 0.000000121 0.000002999 0.000001556 0.000001865 0.000000418 0.000001913 0.000003279 -0.000007084 -0.000006945 -0.000003161 0.000004660 -0.000006302 0.000006383 -0.000006001 -0.000013082 -0.000002225 0.000000007 0.000007908 -0.000003733 -0.000007938 -0.000000606 -0.000005083 0.000011808 0.000006906 0.000003985 0.000005207 -0.000007462 -0.000003000 0.000000051 0.000004714 0.000004268 0.000001900 0.000000401 -0.000003357 -0.000005223 -0.000005418 -0.000002814 -0.000001506 0.000005641 -0.000000624 0.000000107 0.000002885 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:-1.6065,-.0176,.3065;-2.8995,-.5846,.2199;-.6862,-1.1215,.5372;-1.2644,.549,-.9546;-1.4956,.994,1.3129;-1.7651,.6681,2.1793;.1092,1.8689,1.4196;1.0187,-.8302,1.4309;.2171,-1.7716,-2.5216;2.8144,-.5729,-.9664;2.6188,-.5576,-.0062;1.2967,1.7466,-1.4107;.4026,1.3712,-1.366;2.1343,-1.1789,-1.3251;1.8847,.9653,-1.318;1.8697,-.4477,1.6976;1.6864,.5159,1.6905;1.0233,2.2203,1.3752;1.22,2.1993,.4165;.6153,-2.1681,-1.7364;.0761,-1.8381,-.997; Gaussian 16 GINC-CIBELES2-190 LAMSABHI Optimization acidity/ CONF3 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:-1.6065,-.0176,.3065;-2.8995,-.5846,.2199;-.6862,-1.1215,.5372;-1.2644,.549,-.9546;-1.4956,.994,1.3129;-1.7651,.6681,2.1793;.1092,1.8689,1.4196;1.0187,-.8302,1.4309;.2171,-1.7716,-2.5216;2.8144,-.5729,-.9664;2.6188,-.5576,-.0062;1.2968,1.7466,-1.4107;.4026,1.3712,-1.366;2.1343,-1.1789,-1.3251;1.8847,.9653,-1.318;1.8697,-.4477,1.6976;1.6864,.5159,1.6905;1.0233,2.2203,1.3752;1.22,2.1993,.4165;.6153,-2.1681,-1.7364;.0761,-1.8381,-.997; Optimization acidity/ CONF3 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/CONF3/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 8 9 10 10 10 11 12 12 12 14 16 17 18 20 2 3 4 5 6 7 18 16 20 11 14 15 16 13 15 19 20 17 18 19 21 1.4145 1.4555 1.4243 1.4313 0.9641 1.8309 0.9803 0.9704 0.9655 0.98 0.979 1.8314 1.8645 0.9708 0.9821 1.8841 1.8588 0.9809 1.8559 0.9789 0.9728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 15 8 8 11 7 7 17 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 7 7 14 15 15 15 19 19 11 17 17 17 19 19 14 21 21 106.4813 108.9545 113.3993 106.8726 112.063 108.8286 111.794 116.5293 110.7383 103.301 94.2297 95.5599 103.8551 90.6138 97.1246 94.4668 102.7779 97.2571 89.7838 102.9474 94.2906 107.362 104.4919 95.9804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 10 10 10 16 12 5 10 10 10 16 12 7 11 14 15 17 19 7 11 14 15 17 19 18 16 20 12 18 18 18 16 20 12 18 18 8 1 5 1 1 1 8 1 5 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.47 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.5781 168.1745 172.2983 166.8287 165.0178 173.9776 181.074 181.9964 177.5303 184.8445 175.6513 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 14 14 15 15 11 11 15 15 13 13 15 15 8 8 11 11 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 5 5 5 5 5 5 18 18 18 18 12 12 12 12 16 16 16 16 20 20 20 20 18 18 18 18 18 18 18 18 6 7 6 7 6 7 17 19 17 19 13 19 13 19 8 17 8 17 9 21 9 21 7 17 7 17 7 19 7 19 55.4394 -175.8159 -65.1535 63.5912 176.8715 -54.3838 -59.0107 34.6714 68.7696 162.4518 -76.5652 14.7282 26.9431 118.2366 -14.9984 -117.9387 80.4083 -22.532 135.2914 29.3808 40.8421 -65.0685 -1.7216 87.9718 -105.2757 -15.5824 18.848 -84.0143 113.6657 10.8035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00153 0.00220 0.00282 0.00336 0.00372 0.00544 0.00560 0.00666 0.00862 0.00886 0.00899 0.00958 0.01076 0.01161 0.01213 0.01316 0.01395 0.01414 0.01604 0.01669 0.01737 0.01934 0.02062 0.02229 0.02475 0.03952 0.04471 0.05459 0.05916 0.06785 0.07051 0.07568 0.08007 0.08690 0.10226 0.15857 0.16612 0.18772 0.22569 0.25015 0.27873 0.31562 0.38076 0.42544 0.44507 0.45037 0.45828 0.47471 0.47600 0.48687 0.49613 0.50007 0.52525 0.52779 0.54546 1.41005 Angle between quadratic step and forces= 68.97 degrees. 1 2 0.00063316 0.00000024 0.00000022 0.00000005 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 2.67302 2.75055 2.69153 2.70469 1.82196 3.45992 1.85249 1.83382 1.82461 1.85194 1.85002 3.46089 3.52330 1.83450 1.85593 3.56037 3.51268 1.85363 3.50709 1.84982 1.83826 1.85845 1.90161 1.97919 1.86528 1.95587 1.89942 1.95117 2.03382 1.93275 1.80294 1.64462 1.66784 1.81261 1.58151 1.69514 1.64876 1.79381 1.69746 1.56702 1.79677 1.64568 1.87382 1.82373 1.67517 3.01017 2.92479 2.93520 3.00717 2.91171 2.88010 3.03648 3.16034 3.17644 3.09849 3.22614 3.06569 0.96760 -3.06857 -1.13714 1.10988 3.08699 -0.94918 -1.02993 0.60513 1.20026 2.83532 -1.33632 0.25706 0.47025 2.06362 -0.26177 -2.05842 1.40339 -0.39326 2.36128 0.51279 0.71283 -1.13566 -0.03005 1.53540 -1.83741 -0.27196 0.32896 -1.46633 1.98384 0.18856 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00003 0.00001 0.00029 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00055 -0.00008 0.00001 -0.00004 0.00012 -0.00019 -0.00001 -0.00003 -0.00000 0.00000 -0.00003 -0.00005 0.00006 0.00005 -0.00003 0.00001 -0.00004 -0.00043 -0.00023 -0.00007 -0.00076 0.00053 -0.00004 -0.00080 0.00026 0.00014 -0.00001 0.00070 0.00004 0.00006 -0.00033 -0.00081 0.00000 0.00019 -0.00012 0.00008 0.00005 -0.00013 -0.00008 0.00024 0.00039 -0.00038 0.00009 0.00039 0.00036 0.00006 0.00173 0.00096 0.00175 0.00099 0.00171 0.00095 -0.00021 -0.00057 -0.00093 -0.00129 0.00004 -0.00071 -0.00006 -0.00082 0.00010 0.00007 0.00057 0.00054 -0.00040 -0.00037 0.00030 0.00033 0.00015 0.00016 0.00026 0.00028 -0.00036 -0.00045 -0.00018 -0.00027 -0.00002 0.00004 0.00000 -0.00003 0.00001 0.00029 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00055 -0.00008 0.00001 -0.00004 0.00012 -0.00019 -0.00001 -0.00003 -0.00000 0.00000 -0.00003 -0.00005 0.00006 0.00005 -0.00003 0.00001 -0.00004 -0.00043 -0.00023 -0.00007 -0.00076 0.00053 -0.00004 -0.00080 0.00026 0.00014 -0.00001 0.00070 0.00004 0.00006 -0.00033 -0.00081 0.00000 0.00019 -0.00012 0.00008 0.00005 -0.00013 -0.00008 0.00024 0.00039 -0.00038 0.00009 0.00039 0.00036 0.00006 0.00173 0.00096 0.00175 0.00099 0.00171 0.00095 -0.00021 -0.00057 -0.00093 -0.00129 0.00004 -0.00071 -0.00006 -0.00082 0.00010 0.00007 0.00057 0.00054 -0.00040 -0.00037 0.00030 0.00033 0.00015 0.00016 0.00026 0.00028 -0.00036 -0.00045 -0.00018 -0.00027 2.67300 2.75059 2.69153 2.70466 1.82197 3.46021 1.85249 1.83382 1.82462 1.85194 1.85004 3.46143 3.52322 1.83451 1.85588 3.56049 3.51249 1.85362 3.50706 1.84981 1.83826 1.85842 1.90157 1.97925 1.86532 1.95583 1.89942 1.95113 2.03339 1.93252 1.80288 1.64385 1.66836 1.81257 1.58071 1.69540 1.64890 1.79380 1.69815 1.56706 1.79683 1.64536 1.87302 1.82373 1.67536 3.01005 2.92487 2.93525 3.00704 2.91163 2.88034 3.03687 3.15996 3.17653 3.09888 3.22651 3.06575 0.96933 -3.06760 -1.13539 1.11086 3.08870 -0.94823 -1.03014 0.60456 1.19933 2.83403 -1.33627 0.25634 0.47018 2.06280 -0.26167 -2.05835 1.40396 -0.39272 2.36088 0.51242 0.71313 -1.13533 -0.02990 1.53556 -1.83714 -0.27168 0.32860 -1.46677 1.98367 0.18829 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.001886 0.000633 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.634527e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.3538409774 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) -0.0222155981 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414504 0.000000 1.455526 2.299473 0.000000 1.424296 2.310463 2.313133 0.000000 1.431260 2.378520 2.394179 2.322274 0.000000 2.000684 2.587511 2.657610 3.175902 0.964141 0.000000 2.782386 4.063387 3.217735 3.043995 1.830910 2.352010 0.000000 2.969162 4.108414 1.946854 3.578448 3.108596 3.248745 2.848215 0.000000 3.794698 4.317177 3.254987 3.167866 5.028399 5.655017 5.366374 4.141340 0.000000 4.633824 5.835736 3.849146 4.230267 5.121118 5.692658 4.355814 3.006192 3.256017 0.000000 4.271114 5.523022 3.396557 4.147715 4.590844 5.049460 3.770807 2.167881 3.683676 0.980004 0.000000 3.806575 5.069690 3.994045 2.863839 3.972577 4.840039 3.071808 3.845943 3.844103 2.807201 3.004939 0.000000 2.960159 4.152602 3.319838 1.903696 3.304789 4.214521 2.844889 3.612194 3.353652 3.123428 3.237433 0.970776 0.000000 4.243107 5.299012 3.380373 3.830669 4.985624 5.558515 4.574214 2.993559 2.336383 0.978989 1.536322 3.044163 3.082748 0.000000 3.974109 5.258892 3.795578 3.197188 4.283543 5.063631 3.385789 3.395607 3.423469 1.831422 2.139921 0.982114 1.537393 2.158692 0.000000 3.768861 4.994808 2.886783 4.225032 3.681341 3.832607 2.922939 0.970413 4.720790 2.829282 1.864452 3.847725 3.853157 3.121138 3.330360 0.000000 3.611465 4.939990 3.104835 3.962896 3.239767 3.489186 2.095592 1.524771 5.013242 3.084874 2.213683 3.359118 3.423674 3.488032 3.048360 0.980901 0.000000 3.614723 4.958857 3.846080 3.668082 2.802218 3.291013 0.980296 3.050998 5.636526 4.061153 3.488675 2.839127 2.936061 4.481138 3.093657 2.817609 1.855870 0.000000 3.593873 4.975831 3.830912 3.282639 3.103318 3.789791 1.532709 3.201085 5.040474 3.484151 3.120221 1.884066 2.128684 3.909118 2.230077 3.011648 2.162012 0.978881 0.000000 3.705961 4.323025 2.821130 3.395169 4.873697 5.389142 5.149194 3.461862 0.965544 2.823799 3.098666 3.986870 3.564995 1.858831 3.406593 4.040574 4.482684 5.395100 4.906643 0.000000 2.800801 3.450627 1.857057 2.738134 3.978309 4.445234 4.425307 2.792663 1.532524 3.016579 3.014427 3.809339 3.246933 2.185935 3.351609 3.522985 3.918749 4.795372 4.428020 0.972765 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:-1.7053,.1065,.0214;-2.9496,.7768,-.0358;-.8585,.7206,-.9907;-1.097,.3669,1.2827;-1.8138,-1.3096,-.1555;-2.2653,-1.5341,-.9773;-.2691,-2.2766,.0208;.6124,-.2682,-1.7962;.6857,2.9438,.8169;2.8856,.7245,-.0978;2.4865,.1644,-.7959;1.5038,-.6448,1.926;.6207,-.2569,1.816;2.2987,1.5077,-.0745;2.0565,-.1596,1.2751;1.3859,-.8421,-1.9148;1.2098,-1.5758,-1.288;.6333,-2.6483,.1125;1.0332,-2.0847,.8058;.9036,2.7358,-.1004;.2174,2.1039,-.3763; 0.9697131 0.7097664 0.5810116 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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 -783.147165975675 -783.147165976 1 7.806489406580e+02 -3.214713615162e+03 9.795778686674e+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= 3.21D+01 1.07D+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= 1.96D+00 1.63D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.45D-02 2.03D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.12D-04 1.05D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.31D-07 5.02D-05. 44 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.70D-10 1.81D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.15D-13 9.37D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.86D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 368 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.846 0.524 85.254 0.763 0.999 83.242 80.706 -0.201 79.432 1.183 1.358 78.719 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3252S Wed Jun 28 09:26:08 2023 -24.64467 -24.64244 -24.63436 -19.12820 -19.11660 -19.11437 -19.11211 -19.11115 -19.11021 -6.85022 -1.19371 -1.15234 -1.14727 -1.01900 -1.01384 -1.00338 -1.00304 -0.99519 -0.98661 -0.57210 -0.53826 -0.53053 -0.52344 -0.51947 -0.51759 -0.51209 -0.49452 -0.48868 -0.43294 -0.42739 -0.41315 -0.40885 -0.40677 -0.39991 -0.39607 -0.38864 -0.38425 -0.37833 -0.36614 -0.35267 -0.32486 -0.31759 -0.31720 -0.31461 -0.31170 -0.30727 -0.00212 0.02329 0.03162 0.03667 0.07654 0.08418 0.09099 0.10239 0.11517 0.12931 0.13339 0.14302 0.15197 0.15529 0.15808 0.16286 0.17229 0.18618 0.19222 0.20085 0.20663 0.21031 0.21764 0.22035 0.22834 0.23395 0.24034 0.24931 0.25230 0.25765 0.26198 0.26595 0.26958 0.27492 0.28283 0.28583 0.29836 0.30444 0.30564 0.31433 0.32958 0.33811 0.34918 0.36469 0.39437 0.39751 0.41146 0.42464 0.44832 0.45411 0.48428 0.48710 0.51174 0.51551 0.52320 0.53522 0.53652 0.54131 0.55535 0.57715 0.58091 0.59029 0.60376 0.61998 0.64237 0.65092 0.67507 0.67745 0.68813 0.76498 0.94485 0.96068 0.96545 0.98315 0.99164 0.99527 1.01291 1.02191 1.03359 1.03912 1.04497 1.05544 1.06324 1.07068 1.08644 1.10495 1.11647 1.12951 1.14046 1.17449 1.22328 1.23902 1.25268 1.26987 1.28895 1.31409 1.31882 1.32363 1.35182 1.36502 1.36815 1.37406 1.38391 1.39280 1.40122 1.41501 1.42386 1.43140 1.45006 1.45709 1.46059 1.47524 1.48929 1.49628 1.50352 1.51919 1.53884 1.55320 1.56756 1.60223 1.61320 1.65220 1.68066 1.69119 1.71965 1.73280 1.75496 1.78198 1.79951 1.81834 1.98926 2.03245 2.04410 2.06429 2.10028 2.17001 2.20928 2.22344 2.25621 2.28158 2.30331 2.31617 2.36926 2.37825 2.39930 2.43094 2.45393 2.59019 2.63673 2.65496 2.68979 2.70535 2.72321 2.72944 2.74399 2.74752 2.76647 2.81558 3.08124 3.08829 3.09917 3.12332 3.13395 3.14064 3.14598 3.15337 3.15973 3.16024 3.17050 3.21305 3.23470 3.32316 3.33182 3.35343 3.37979 3.39047 3.51942 3.66701 3.71218 3.73287 3.75449 3.78965 3.80278 3.80981 3.82238 3.82878 3.84546 3.85385 3.86789 3.87657 3.90459 3.92522 3.93464 3.93993 3.94430 3.95177 3.97362 4.09732 4.20943 4.22995 4.35082 4.64425 4.66234 5.01267 5.02802 5.04484 5.06137 5.06673 5.08248 5.30146 5.34326 5.37778 5.42214 5.44591 5.48477 5.57126 5.63710 5.69625 5.71548 5.72687 5.75360 6.31482 6.32754 6.37465 6.41744 6.43882 6.46042 6.54187 6.61718 6.64562 14.54682 49.88974 49.90616 49.92222 49.93255 49.93860 49.97161 66.84262 66.84776 66.85879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.964432 -0.458011 -0.476928 -0.466221 -0.792901 0.325559 0.404849 0.325707 0.308214 -0.798576 0.387261 -0.753935 0.323791 0.398622 0.406768 -0.725394 0.379895 -0.797105 0.380639 -0.665561 0.328894 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.964432 -0.458011 -0.476928 -0.466221 -0.467342 -0.012693 -0.023376 -0.019792 -0.011616 -0.028453 -1.00000 -1.08206661e+00 7.58472634e-01 -3.12211822e-01 8.58456029e+01 5.23816699e-01 8.52539752e+01 7.63371308e-01 9.98520891e-01 8.32418427e+01 -18.5788 -8.8889 -0.0008 -0.0001 0.0006 4.0891 29.5100 45.6936 53.9081 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.6065,-.0176,.3065;-2.8995,-.5846,.2199;-.6862,-1.1215,.5372;-1.2644,.549,-.9546;-1.4956,.994,1.3129;-1.7651,.6681,2.1793;.1092,1.8689,1.4196;1.0187,-.8302,1.4309;.2171,-1.7716,-2.5216;2.8144,-.5729,-.9664;2.6188,-.5576,-.0062;1.2968,1.7466,-1.4107;.4026,1.3712,-1.366;2.1343,-1.1789,-1.3251;1.8847,.9653,-1.318;1.8697,-.4477,1.6976;1.6864,.5159,1.6905;1.0233,2.2203,1.3752;1.22,2.1993,.4165;.6153,-2.1681,-1.7364;.0761,-1.8381,-.997; 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/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.3538409774 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) -0.0222155981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414504 0.000000 1.455526 2.299473 0.000000 1.424296 2.310463 2.313133 0.000000 1.431260 2.378520 2.394179 2.322274 0.000000 2.000684 2.587511 2.657610 3.175902 0.964141 0.000000 2.782386 4.063387 3.217735 3.043995 1.830910 2.352010 0.000000 2.969162 4.108414 1.946854 3.578448 3.108596 3.248745 2.848215 0.000000 3.794698 4.317177 3.254987 3.167866 5.028399 5.655017 5.366374 4.141340 0.000000 4.633824 5.835736 3.849146 4.230267 5.121118 5.692658 4.355814 3.006192 3.256017 0.000000 4.271114 5.523022 3.396557 4.147715 4.590844 5.049460 3.770807 2.167881 3.683676 0.980004 0.000000 3.806575 5.069690 3.994045 2.863839 3.972577 4.840039 3.071808 3.845943 3.844103 2.807201 3.004939 0.000000 2.960159 4.152602 3.319838 1.903696 3.304789 4.214521 2.844889 3.612194 3.353652 3.123428 3.237433 0.970776 0.000000 4.243107 5.299012 3.380373 3.830669 4.985624 5.558515 4.574214 2.993559 2.336383 0.978989 1.536322 3.044163 3.082748 0.000000 3.974109 5.258892 3.795578 3.197188 4.283543 5.063631 3.385789 3.395607 3.423469 1.831422 2.139921 0.982114 1.537393 2.158692 0.000000 3.768861 4.994808 2.886783 4.225032 3.681341 3.832607 2.922939 0.970413 4.720790 2.829282 1.864452 3.847725 3.853157 3.121138 3.330360 0.000000 3.611465 4.939990 3.104835 3.962896 3.239767 3.489186 2.095592 1.524771 5.013242 3.084874 2.213683 3.359118 3.423674 3.488032 3.048360 0.980901 0.000000 3.614723 4.958857 3.846080 3.668082 2.802218 3.291013 0.980296 3.050998 5.636526 4.061153 3.488675 2.839127 2.936061 4.481138 3.093657 2.817609 1.855870 0.000000 3.593873 4.975831 3.830912 3.282639 3.103318 3.789791 1.532709 3.201085 5.040474 3.484151 3.120221 1.884066 2.128684 3.909118 2.230077 3.011648 2.162012 0.978881 0.000000 3.705961 4.323025 2.821130 3.395169 4.873697 5.389142 5.149194 3.461862 0.965544 2.823799 3.098666 3.986870 3.564995 1.858831 3.406593 4.040574 4.482684 5.395100 4.906643 0.000000 2.800801 3.450627 1.857057 2.738134 3.978309 4.445234 4.425307 2.792663 1.532524 3.016579 3.014427 3.809339 3.246933 2.185935 3.351609 3.522985 3.918749 4.795372 4.428020 0.972765 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:-1.7053,.1065,.0214;-2.9496,.7768,-.0358;-.8585,.7206,-.9907;-1.097,.3669,1.2827;-1.8138,-1.3096,-.1555;-2.2653,-1.5341,-.9773;-.2691,-2.2766,.0208;.6124,-.2682,-1.7962;.6857,2.9438,.8169;2.8856,.7245,-.0978;2.4865,.1644,-.7959;1.5038,-.6448,1.926;.6207,-.2569,1.816;2.2987,1.5077,-.0745;2.0565,-.1596,1.2751;1.3859,-.8421,-1.9148;1.2098,-1.5758,-1.288;.6333,-2.6483,.1125;1.0332,-2.0847,.8058;.9036,2.7358,-.1004;.2174,2.1039,-.3763; 0.9697131 0.7097664 0.5810116 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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 -783.147165975689 -783.147165976 1 7.806489393442e+02 -3.214713612357e+03 9.795778671766e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT63.300S Wed Jun 28 09:26:16 2023 -24.64467 -24.64244 -24.63436 -19.12820 -19.11660 -19.11437 -19.11211 -19.11115 -19.11021 -6.85022 -1.19371 -1.15234 -1.14727 -1.01900 -1.01384 -1.00338 -1.00304 -0.99519 -0.98661 -0.57210 -0.53826 -0.53053 -0.52344 -0.51947 -0.51759 -0.51209 -0.49452 -0.48868 -0.43294 -0.42739 -0.41315 -0.40885 -0.40677 -0.39991 -0.39607 -0.38864 -0.38425 -0.37833 -0.36614 -0.35267 -0.32486 -0.31759 -0.31720 -0.31461 -0.31170 -0.30727 -0.00212 0.02329 0.03162 0.03667 0.07654 0.08418 0.09099 0.10239 0.11517 0.12931 0.13339 0.14302 0.15197 0.15529 0.15808 0.16286 0.17229 0.18618 0.19222 0.20085 0.20663 0.21031 0.21764 0.22035 0.22834 0.23395 0.24034 0.24931 0.25230 0.25765 0.26198 0.26595 0.26958 0.27492 0.28283 0.28583 0.29836 0.30444 0.30564 0.31433 0.32958 0.33811 0.34918 0.36469 0.39437 0.39751 0.41146 0.42464 0.44832 0.45411 0.48428 0.48710 0.51174 0.51551 0.52320 0.53522 0.53652 0.54131 0.55535 0.57715 0.58091 0.59029 0.60376 0.61998 0.64237 0.65092 0.67507 0.67745 0.68813 0.76498 0.94485 0.96068 0.96545 0.98315 0.99164 0.99527 1.01291 1.02191 1.03359 1.03912 1.04497 1.05544 1.06324 1.07068 1.08644 1.10495 1.11647 1.12951 1.14046 1.17449 1.22328 1.23902 1.25268 1.26987 1.28895 1.31409 1.31882 1.32363 1.35182 1.36502 1.36815 1.37406 1.38391 1.39280 1.40122 1.41501 1.42386 1.43140 1.45006 1.45709 1.46059 1.47524 1.48929 1.49628 1.50352 1.51919 1.53884 1.55320 1.56756 1.60223 1.61320 1.65220 1.68066 1.69119 1.71965 1.73280 1.75496 1.78198 1.79951 1.81834 1.98926 2.03245 2.04410 2.06429 2.10028 2.17001 2.20928 2.22344 2.25621 2.28158 2.30331 2.31617 2.36926 2.37825 2.39930 2.43094 2.45393 2.59019 2.63673 2.65496 2.68979 2.70535 2.72321 2.72944 2.74399 2.74752 2.76647 2.81558 3.08124 3.08829 3.09917 3.12332 3.13395 3.14064 3.14598 3.15337 3.15973 3.16024 3.17050 3.21305 3.23470 3.32316 3.33182 3.35343 3.37979 3.39047 3.51941 3.66701 3.71218 3.73287 3.75449 3.78965 3.80278 3.80981 3.82238 3.82878 3.84546 3.85385 3.86789 3.87657 3.90459 3.92522 3.93464 3.93993 3.94430 3.95177 3.97362 4.09732 4.20943 4.22995 4.35082 4.64425 4.66234 5.01267 5.02802 5.04484 5.06137 5.06673 5.08248 5.30146 5.34326 5.37778 5.42214 5.44591 5.48477 5.57126 5.63710 5.69625 5.71548 5.72687 5.75360 6.31482 6.32754 6.37465 6.41744 6.43882 6.46042 6.54187 6.61718 6.64562 14.54682 49.88974 49.90616 49.92222 49.93255 49.93860 49.97161 66.84262 66.84776 66.85879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.964432 -0.458011 -0.476928 -0.466221 -0.792901 0.325559 0.404849 0.325707 0.308214 -0.798576 0.387261 -0.753935 0.323791 0.398622 0.406768 -0.725394 0.379895 -0.797104 0.380639 -0.665561 0.328894 -1.00000 -2.7503 1.9278 -0.7936 3.4512 -96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275 -12.1760 3.6148 8.5612 6.4068 5.5915 8.2275 -34.0497 38.5436 -3.5173 -21.4868 -23.2823 -9.7424 -29.2419 15.5143 12.3767 -2.4639 -1518.4534 -1043.4729 -553.1255 -2.3451 27.6263 10.6207 74.6583 4.3105 2.9867 -367.2041 -311.2477 -211.4589 23.9035 26.6287 33.9770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.147166 RMSD=1.909e-09 Dipole=-1.1023104,-0.7924859,0.0224251 Quadrupole=-10.736569,-1.8599038,12.5964728,-1.2593011,-1.393652,0.0213468 PG=C01 [X(B1F3H11O6)] 0 -1.6064757562 -0.0176399814 0.3065170691 0 -2.8995085248 -0.5845553473 0.2199478475 0 -0.6862269453 -1.1214819527 0.5372358283 0 -1.2644012805 0.5490439867 -0.9546228368 0 -1.4956033617 0.9940344859 1.3128612024 0 -1.7650598988 0.668101539 2.1793075428 0 0.1092049244 1.8689193255 1.4196227441 0 1.0187122388 -0.8301544595 1.4308530848 0 0.2170582262 -1.7715759486 -2.5215862088 0 2.8143655798 -0.5728651641 -0.9663583183 0 2.618816751 -0.557581999 -0.006184224 0 1.2967496169 1.7465689197 -1.4107078907 0 0.4025928583 1.3712169912 -1.3659851887 0 2.1342934983 -1.1788572668 -1.325100241 0 1.8846668238 0.9653417205 -1.3180493476 0 1.8697488187 -0.4477085523 1.6976370077 0 1.6863561324 0.5158695784 1.6904626307 0 1.0232717106 2.220332714 1.3752212865 0 1.220004791 2.1993010784 0.4165440129 0 0.6152559333 -2.1680969186 -1.7364202545 0 0.0761295444 -1.8381212731 -0.9970073728 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:-1.6065,-.0176,.3065;-2.8995,-.5846,.2199;-.6862,-1.1215,.5372;-1.2644,.549,-.9546;-1.4956,.994,1.3129;-1.7651,.6681,2.1793;.1092,1.8689,1.4196;1.0187,-.8302,1.4309;.2171,-1.7716,-2.5216;2.8144,-.5729,-.9664;2.6188,-.5576,-.0062;1.2968,1.7466,-1.4107;.4026,1.3712,-1.366;2.1343,-1.1789,-1.3251;1.8847,.9653,-1.318;1.8697,-.4477,1.6976;1.6864,.5159,1.6905;1.0233,2.2203,1.3752;1.22,2.1993,.4165;.6153,-2.1681,-1.7364;.0761,-1.8381,-.997; 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/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 671.3538409774 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) -0.0222155981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414504 0.000000 1.455526 2.299473 0.000000 1.424296 2.310463 2.313133 0.000000 1.431260 2.378520 2.394179 2.322274 0.000000 2.000684 2.587511 2.657610 3.175902 0.964141 0.000000 2.782386 4.063387 3.217735 3.043995 1.830910 2.352010 0.000000 2.969162 4.108414 1.946854 3.578448 3.108596 3.248745 2.848215 0.000000 3.794698 4.317177 3.254987 3.167866 5.028399 5.655017 5.366374 4.141340 0.000000 4.633824 5.835736 3.849146 4.230267 5.121118 5.692658 4.355814 3.006192 3.256017 0.000000 4.271114 5.523022 3.396557 4.147715 4.590844 5.049460 3.770807 2.167881 3.683676 0.980004 0.000000 3.806575 5.069690 3.994045 2.863839 3.972577 4.840039 3.071808 3.845943 3.844103 2.807201 3.004939 0.000000 2.960159 4.152602 3.319838 1.903696 3.304789 4.214521 2.844889 3.612194 3.353652 3.123428 3.237433 0.970776 0.000000 4.243107 5.299012 3.380373 3.830669 4.985624 5.558515 4.574214 2.993559 2.336383 0.978989 1.536322 3.044163 3.082748 0.000000 3.974109 5.258892 3.795578 3.197188 4.283543 5.063631 3.385789 3.395607 3.423469 1.831422 2.139921 0.982114 1.537393 2.158692 0.000000 3.768861 4.994808 2.886783 4.225032 3.681341 3.832607 2.922939 0.970413 4.720790 2.829282 1.864452 3.847725 3.853157 3.121138 3.330360 0.000000 3.611465 4.939990 3.104835 3.962896 3.239767 3.489186 2.095592 1.524771 5.013242 3.084874 2.213683 3.359118 3.423674 3.488032 3.048360 0.980901 0.000000 3.614723 4.958857 3.846080 3.668082 2.802218 3.291013 0.980296 3.050998 5.636526 4.061153 3.488675 2.839127 2.936061 4.481138 3.093657 2.817609 1.855870 0.000000 3.593873 4.975831 3.830912 3.282639 3.103318 3.789791 1.532709 3.201085 5.040474 3.484151 3.120221 1.884066 2.128684 3.909118 2.230077 3.011648 2.162012 0.978881 0.000000 3.705961 4.323025 2.821130 3.395169 4.873697 5.389142 5.149194 3.461862 0.965544 2.823799 3.098666 3.986870 3.564995 1.858831 3.406593 4.040574 4.482684 5.395100 4.906643 0.000000 2.800801 3.450627 1.857057 2.738134 3.978309 4.445234 4.425307 2.792663 1.532524 3.016579 3.014427 3.809339 3.246933 2.185935 3.351609 3.522985 3.918749 4.795372 4.428020 0.972765 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:-1.7053,.1065,.0214;-2.9496,.7768,-.0358;-.8585,.7206,-.9907;-1.097,.3669,1.2827;-1.8138,-1.3096,-.1555;-2.2653,-1.5341,-.9773;-.2691,-2.2766,.0208;.6124,-.2682,-1.7962;.6857,2.9438,.8169;2.8856,.7245,-.0978;2.4865,.1644,-.7959;1.5038,-.6448,1.926;.6207,-.2569,1.816;2.2987,1.5077,-.0745;2.0565,-.1596,1.2751;1.3859,-.8421,-1.9148;1.2098,-1.5758,-1.288;.6333,-2.6483,.1125;1.0332,-2.0847,.8058;.9036,2.7358,-.1004;.2174,2.1039,-.3763; 0.9697131 0.7097664 0.5810116 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.51D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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 -783.147165975690 -783.147165976 1 7.806489393442e+02 -3.214713612357e+03 9.795778671766e+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. PT987.200S Wed Jun 28 09:28:36 2023 -24.64467 -24.64244 -24.63436 -19.12820 -19.11660 -19.11437 -19.11211 -19.11115 -19.11021 -6.85022 -1.19371 -1.15234 -1.14727 -1.01900 -1.01384 -1.00338 -1.00304 -0.99519 -0.98661 -0.57210 -0.53826 -0.53053 -0.52344 -0.51947 -0.51759 -0.51209 -0.49452 -0.48868 -0.43294 -0.42739 -0.41315 -0.40885 -0.40677 -0.39991 -0.39607 -0.38864 -0.38425 -0.37833 -0.36614 -0.35267 -0.32486 -0.31759 -0.31720 -0.31461 -0.31170 -0.30727 -0.00212 0.02329 0.03162 0.03667 0.07654 0.08418 0.09099 0.10239 0.11517 0.12931 0.13339 0.14302 0.15197 0.15529 0.15808 0.16286 0.17229 0.18618 0.19222 0.20085 0.20663 0.21031 0.21764 0.22035 0.22834 0.23395 0.24034 0.24931 0.25230 0.25765 0.26198 0.26595 0.26958 0.27492 0.28283 0.28583 0.29836 0.30444 0.30564 0.31433 0.32958 0.33811 0.34918 0.36469 0.39437 0.39751 0.41146 0.42464 0.44832 0.45411 0.48428 0.48710 0.51174 0.51551 0.52320 0.53522 0.53652 0.54131 0.55535 0.57715 0.58091 0.59029 0.60376 0.61998 0.64237 0.65092 0.67507 0.67745 0.68813 0.76498 0.94485 0.96068 0.96545 0.98315 0.99164 0.99527 1.01291 1.02191 1.03359 1.03912 1.04497 1.05544 1.06324 1.07068 1.08644 1.10495 1.11647 1.12951 1.14046 1.17449 1.22328 1.23902 1.25268 1.26987 1.28895 1.31409 1.31882 1.32363 1.35182 1.36502 1.36815 1.37406 1.38391 1.39280 1.40122 1.41501 1.42386 1.43140 1.45006 1.45709 1.46059 1.47524 1.48929 1.49628 1.50352 1.51919 1.53884 1.55320 1.56756 1.60223 1.61320 1.65220 1.68066 1.69119 1.71965 1.73280 1.75496 1.78198 1.79951 1.81834 1.98926 2.03245 2.04410 2.06429 2.10028 2.17001 2.20928 2.22344 2.25621 2.28158 2.30331 2.31617 2.36926 2.37825 2.39930 2.43094 2.45393 2.59019 2.63673 2.65496 2.68979 2.70535 2.72321 2.72944 2.74399 2.74752 2.76647 2.81558 3.08124 3.08829 3.09917 3.12332 3.13395 3.14064 3.14598 3.15337 3.15973 3.16024 3.17050 3.21305 3.23470 3.32316 3.33182 3.35343 3.37979 3.39047 3.51941 3.66701 3.71218 3.73287 3.75449 3.78965 3.80278 3.80981 3.82238 3.82878 3.84546 3.85385 3.86789 3.87657 3.90459 3.92522 3.93464 3.93993 3.94430 3.95177 3.97362 4.09732 4.20943 4.22995 4.35082 4.64425 4.66234 5.01267 5.02802 5.04484 5.06137 5.06673 5.08248 5.30146 5.34326 5.37778 5.42214 5.44591 5.48477 5.57126 5.63710 5.69625 5.71548 5.72687 5.75360 6.31482 6.32754 6.37465 6.41744 6.43882 6.46042 6.54187 6.61718 6.64562 14.54682 49.88974 49.90616 49.92222 49.93255 49.93860 49.97161 66.84262 66.84776 66.85879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 0.964432 -0.458011 -0.476928 -0.466221 -0.792901 0.325559 0.404849 0.325707 0.308214 -0.798576 0.387261 -0.753935 0.323791 0.398622 0.406768 -0.725394 0.379895 -0.797104 0.380639 -0.665561 0.328894 -1.00000 -2.7503 1.9278 -0.7936 3.4512 -96.8857 -81.0948 -76.1485 6.4068 5.5915 8.2275 -12.1760 3.6148 8.5612 6.4068 5.5915 8.2275 -34.0497 38.5436 -3.5173 -21.4868 -23.2823 -9.7424 -29.2419 15.5143 12.3767 -2.4639 -1518.4534 -1043.4729 -553.1255 -2.3451 27.6263 10.6207 74.6583 4.3105 2.9867 -367.2041 -311.2477 -211.4589 23.9035 26.6287 33.9770 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.147166 RMSD=1.909e-09 Dipole=-1.1023104,-0.7924859,0.0224251 Quadrupole=-10.736569,-1.8599038,12.5964728,-1.2593011,-1.393652,0.0213468 PG=C01 [X(B1F3H11O6)] 0 -1.6064757562 -0.0176399814 0.3065170691 0 -2.8995085248 -0.5845553473 0.2199478475 0 -0.6862269453 -1.1214819527 0.5372358283 0 -1.2644012805 0.5490439867 -0.9546228368 0 -1.4956033617 0.9940344859 1.3128612024 0 -1.7650598988 0.668101539 2.1793075428 0 0.1092049244 1.8689193255 1.4196227441 0 1.0187122388 -0.8301544595 1.4308530848 0 0.2170582262 -1.7715759486 -2.5215862088 0 2.8143655798 -0.5728651641 -0.9663583183 0 2.618816751 -0.557581999 -0.006184224 0 1.2967496169 1.7465689197 -1.4107078907 0 0.4025928583 1.3712169912 -1.3659851887 0 2.1342934983 -1.1788572668 -1.325100241 0 1.8846668238 0.9653417205 -1.3180493476 0 1.8697488187 -0.4477085523 1.6976370077 0 1.6863561324 0.5158695784 1.6904626307 0 1.0232717106 2.220332714 1.3752212865 0 1.220004791 2.1993010784 0.4165440129 0 0.6152559333 -2.1680969186 -1.7364202545 0 0.0761295444 -1.8381212731 -0.9970073728 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:-1.6065,-.0176,.3065;-2.8995,-.5846,.2199;-.6862,-1.1215,.5372;-1.2644,.549,-.9546;-1.4956,.994,1.3129;-1.7651,.6681,2.1793;.1092,1.8689,1.4196;1.0187,-.8302,1.4309;.2171,-1.7716,-2.5216;2.8144,-.5729,-.9664;2.6188,-.5576,-.0062;1.2968,1.7466,-1.4107;.4026,1.3712,-1.366;2.1343,-1.1789,-1.3251;1.8847,.9653,-1.318;1.8697,-.4477,1.6976;1.6864,.5159,1.6905;1.0233,2.2203,1.3752;1.22,2.1993,.4165;.6153,-2.1681,-1.7364;.0761,-1.8381,-.997; 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/ CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 671.3538409774 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) -0.0222155981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414504 0.000000 1.455526 2.299473 0.000000 1.424296 2.310463 2.313133 0.000000 1.431260 2.378520 2.394179 2.322274 0.000000 2.000684 2.587511 2.657610 3.175902 0.964141 0.000000 2.782386 4.063387 3.217735 3.043995 1.830910 2.352010 0.000000 2.969162 4.108414 1.946854 3.578448 3.108596 3.248745 2.848215 0.000000 3.794698 4.317177 3.254987 3.167866 5.028399 5.655017 5.366374 4.141340 0.000000 4.633824 5.835736 3.849146 4.230267 5.121118 5.692658 4.355814 3.006192 3.256017 0.000000 4.271114 5.523022 3.396557 4.147715 4.590844 5.049460 3.770807 2.167881 3.683676 0.980004 0.000000 3.806575 5.069690 3.994045 2.863839 3.972577 4.840039 3.071808 3.845943 3.844103 2.807201 3.004939 0.000000 2.960159 4.152602 3.319838 1.903696 3.304789 4.214521 2.844889 3.612194 3.353652 3.123428 3.237433 0.970776 0.000000 4.243107 5.299012 3.380373 3.830669 4.985624 5.558515 4.574214 2.993559 2.336383 0.978989 1.536322 3.044163 3.082748 0.000000 3.974109 5.258892 3.795578 3.197188 4.283543 5.063631 3.385789 3.395607 3.423469 1.831422 2.139921 0.982114 1.537393 2.158692 0.000000 3.768861 4.994808 2.886783 4.225032 3.681341 3.832607 2.922939 0.970413 4.720790 2.829282 1.864452 3.847725 3.853157 3.121138 3.330360 0.000000 3.611465 4.939990 3.104835 3.962896 3.239767 3.489186 2.095592 1.524771 5.013242 3.084874 2.213683 3.359118 3.423674 3.488032 3.048360 0.980901 0.000000 3.614723 4.958857 3.846080 3.668082 2.802218 3.291013 0.980296 3.050998 5.636526 4.061153 3.488675 2.839127 2.936061 4.481138 3.093657 2.817609 1.855870 0.000000 3.593873 4.975831 3.830912 3.282639 3.103318 3.789791 1.532709 3.201085 5.040474 3.484151 3.120221 1.884066 2.128684 3.909118 2.230077 3.011648 2.162012 0.978881 0.000000 3.705961 4.323025 2.821130 3.395169 4.873697 5.389142 5.149194 3.461862 0.965544 2.823799 3.098666 3.986870 3.564995 1.858831 3.406593 4.040574 4.482684 5.395100 4.906643 0.000000 2.800801 3.450627 1.857057 2.738134 3.978309 4.445234 4.425307 2.792663 1.532524 3.016579 3.014427 3.809339 3.246933 2.185935 3.351609 3.522985 3.918749 4.795372 4.428020 0.972765 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:-1.7053,.1065,.0214;-2.9496,.7768,-.0358;-.8585,.7206,-.9907;-1.097,.3669,1.2827;-1.8138,-1.3096,-.1555;-2.2653,-1.5341,-.9773;-.2691,-2.2766,.0208;.6124,-.2682,-1.7962;.6857,2.9438,.8169;2.8856,.7245,-.0978;2.4865,.1644,-.7959;1.5038,-.6448,1.926;.6207,-.2569,1.816;2.2987,1.5077,-.0745;2.0565,-.1596,1.2751;1.3859,-.8421,-1.9148;1.2098,-1.5758,-1.288;.6333,-2.6483,.1125;1.0332,-2.0847,.8058;.9036,2.7358,-.1004;.2174,2.1039,-.3763; 0.9697131 0.7097664 0.5810116 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= 5.11D-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 -783.151391234574 -783.184509986068 -0.033118751494 -783.184675918733 -0.000165932665 -783.184830404645 -0.000154485911 -783.184838945265 -0.000008540620 -783.184839813978 -0.000000868713 -783.184839828960 -0.000000014982 -783.184839836401 -0.000000007441 -783.184839836473 -0.000000000072 -783.184839836 9 7.805349460818e+02 -3.215068473816e+03 9.800090480373e+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. PT1211S Wed Jun 28 09:31:08 2023 -24.64264 -24.64041 -24.63253 -19.12785 -19.11618 -19.11393 -19.11079 -19.11010 -19.10980 -6.84010 -1.18999 -1.14942 -1.14424 -1.01758 -1.01231 -1.00185 -1.00082 -0.99326 -0.98500 -0.56866 -0.53634 -0.52826 -0.52177 -0.51792 -0.51600 -0.50995 -0.49165 -0.48574 -0.43168 -0.42650 -0.41235 -0.40829 -0.40630 -0.39961 -0.39577 -0.38847 -0.38333 -0.37759 -0.36527 -0.35154 -0.32496 -0.31761 -0.31694 -0.31448 -0.31158 -0.30712 -0.00259 0.02257 0.03106 0.03610 0.07456 0.08270 0.08947 0.10040 0.11187 0.12711 0.12977 0.14085 0.14808 0.15182 0.15435 0.15812 0.16913 0.18017 0.18903 0.19391 0.20284 0.20419 0.21260 0.21551 0.22384 0.22972 0.23697 0.24344 0.24491 0.24979 0.25160 0.25753 0.25976 0.26793 0.27199 0.27643 0.28154 0.28986 0.29428 0.30481 0.31677 0.32242 0.33878 0.35595 0.36487 0.39119 0.39445 0.39596 0.41204 0.42084 0.43883 0.45128 0.46246 0.47362 0.48962 0.49624 0.50387 0.51294 0.52549 0.53115 0.53314 0.54475 0.55381 0.55912 0.56963 0.58637 0.59449 0.60244 0.61180 0.62411 0.62813 0.64177 0.65195 0.65701 0.66301 0.68419 0.68719 0.70640 0.71422 0.72678 0.73850 0.75901 0.76096 0.78482 0.81086 0.82285 0.83846 0.85600 0.87680 0.87814 0.89519 0.90622 0.90835 0.91594 0.91896 0.94043 0.94365 0.97082 0.98007 0.98446 0.98984 0.99408 1.00363 1.01724 1.02640 1.03123 1.03650 1.03790 1.05024 1.05988 1.06989 1.07712 1.08387 1.09484 1.10111 1.11067 1.12066 1.13577 1.14947 1.15881 1.17578 1.18734 1.19738 1.20636 1.21317 1.21991 1.23079 1.23741 1.26056 1.26257 1.28347 1.28840 1.29277 1.30382 1.31617 1.33073 1.33358 1.35420 1.36097 1.36602 1.37453 1.37896 1.39950 1.40496 1.42351 1.42774 1.45179 1.47237 1.47777 1.48309 1.48380 1.50530 1.51316 1.52419 1.54168 1.55712 1.57248 1.57878 1.61035 1.63378 1.64406 1.65728 1.65877 1.68900 1.70435 1.72557 1.72974 1.74120 1.74622 1.75912 1.80165 1.82113 1.84142 1.87311 1.90008 1.95165 1.97380 1.99826 2.03635 2.04141 2.06987 2.08421 2.16345 2.17235 2.18145 2.20032 2.22561 2.22867 2.25728 2.26631 2.29391 2.30056 2.32648 2.34720 2.51383 2.55771 2.57100 2.66575 2.68174 2.70931 2.72266 2.74886 2.76416 2.78206 2.80084 2.80914 2.83800 2.85839 2.87147 2.90028 2.92425 3.00164 3.03494 3.13432 3.14224 3.16451 3.18305 3.19526 3.21936 3.24565 3.27210 3.27489 3.31183 3.32016 3.34278 3.35095 3.36742 3.39135 3.41512 3.43596 3.45684 3.46070 3.48385 3.49303 3.50226 3.50853 3.54235 3.55558 3.57684 3.58025 3.59486 3.59781 3.63632 3.75624 3.79517 3.87877 3.90024 3.93251 3.96240 3.99130 4.06499 4.09085 4.10118 4.12407 4.12958 4.16021 4.16948 4.19400 4.20989 4.21819 4.23120 4.25273 4.30622 4.33668 4.36672 4.38803 4.39659 4.64240 4.65746 4.66340 4.66907 4.68184 4.69348 4.71743 4.72608 4.73671 4.75617 4.77597 4.77997 4.79342 4.80657 4.82121 4.87109 4.88193 4.88809 4.89958 4.90949 4.91691 4.92110 4.97076 4.99004 5.00504 5.01247 5.02445 5.03650 5.04036 5.05023 5.07256 5.08410 5.10961 5.15074 5.17216 5.18746 5.20798 5.21189 5.22997 5.23493 5.24733 5.26563 5.27571 5.28996 5.30573 5.31565 5.32334 5.34781 5.36362 5.37492 5.38452 5.39030 5.41075 5.42605 5.43736 5.46031 5.46642 5.47952 5.52261 5.54813 5.60169 5.60496 5.60988 5.61771 5.62323 5.63240 5.63836 5.65709 5.68960 5.72577 5.74921 5.76740 5.79513 5.81761 5.83585 5.86685 5.88497 5.91783 5.99392 6.08732 6.43245 6.47606 6.48832 6.50180 6.54003 6.63877 6.65315 6.65900 6.66090 6.69072 6.69430 6.71395 6.72757 6.74745 6.80167 6.86627 6.87457 6.93077 6.94358 6.96517 6.98008 7.00996 7.01892 7.02447 7.05498 7.06120 7.09411 7.09650 7.10440 7.11824 7.14327 7.15107 7.22183 7.30858 7.36328 7.39556 7.44040 7.44475 7.64230 8.04039 8.07475 14.36182 14.36974 14.37665 14.37840 14.38014 14.38574 14.38943 14.39250 14.39895 14.40912 14.43536 14.44695 14.45416 14.45493 14.46279 14.47658 14.48721 14.54959 14.66090 14.67961 14.70120 14.70884 14.71373 14.71727 14.98634 15.08571 15.09111 15.09441 15.09554 15.10051 16.00827 19.34915 19.35049 19.36632 19.37488 19.39138 19.39266 19.40356 19.43913 19.45246 19.48766 19.54324 19.56644 19.57990 19.64276 19.65699 50.02892 50.05004 50.06008 50.06679 50.07479 50.17581 66.98887 67.06840 67.07960 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 1.287187 -0.571297 -0.434835 -0.560806 -0.913330 0.284948 0.453915 0.320313 0.289568 -0.826546 0.396146 -0.801707 0.362918 0.415499 0.423667 -0.734503 0.393910 -0.846978 0.384504 -0.696734 0.374161 -1.00000 -2.4128 1.8470 -0.8079 3.1442 -95.4839 -80.0187 -75.2272 6.1858 5.4777 7.9327 -11.9073 3.5579 8.3494 6.1858 5.4777 7.9327 -29.9265 37.4233 -3.4134 -19.5257 -22.8694 -9.3594 -27.7673 14.8263 11.7270 -2.5218 -1499.1429 -1026.9104 -545.1817 -1.4679 27.9425 10.6716 72.5569 4.2162 2.3411 -363.7432 -307.2007 -210.0307 23.5220 25.7863 31.7057 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-190 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF3 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1848398 RMSD=5.295e-09 Dipole=-0.967519,-0.7706034,0.016983 Quadrupole=-10.4908523,-1.732982,12.2238344,-1.1826527,-1.3533203,0.0052923 PG=C01 [X(B1F3H11O6)] 0 -1.6064757562 -0.0176399814 0.3065170691 0 -2.8995085248 -0.5845553473 0.2199478475 0 -0.6862269453 -1.1214819527 0.5372358283 0 -1.2644012805 0.5490439867 -0.9546228368 0 -1.4956033617 0.9940344859 1.3128612024 0 -1.7650598988 0.668101539 2.1793075428 0 0.1092049244 1.8689193255 1.4196227441 0 1.0187122388 -0.8301544595 1.4308530848 0 0.2170582262 -1.7715759486 -2.5215862088 0 2.8143655798 -0.5728651641 -0.9663583183 0 2.618816751 -0.557581999 -0.006184224 0 1.2967496169 1.7465689197 -1.4107078907 0 0.4025928583 1.3712169912 -1.3659851887 0 2.1342934983 -1.1788572668 -1.325100241 0 1.8846668238 0.9653417205 -1.3180493476 0 1.8697488187 -0.4477085523 1.6976370077 0 1.6863561324 0.5158695784 1.6904626307 0 1.0232717106 2.220332714 1.3752212865 0 1.220004791 2.1993010784 0.4165440129 0 0.6152559333 -2.1680969186 -1.7364202545 0 0.0761295444 -1.8381212731 -0.9970073728