Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization acidity/ CONF7 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:-1.7623,-.1926,.041;-1.675,-1.5738,.3396;-1.2959,.0012,-1.2742;-3.1148,.1708,.1075;-.947,.6066,.9321;-1.3647,.7396,1.7891;2.1903,.0748,1.0824;.0168,2.0573,.4382;1.4254,-1.9076,.7715;1.5096,-.8537,-2.0066;.632,-.4551,-1.9943;2.7503,1.0382,-.3311;2.0512,1.7121,-.2135;1.4465,-1.5429,-1.3134;2.3737,.414,-.9828;.622,2.7777,.1761;.8897,3.1772,1.0096;1.6964,-.4441,1.7529;.7895,-.1172,1.646;1.1736,-2.6092,.1322;.2103,-2.5715,.1352; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141436/Gau-6089.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141436/" 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/ CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 8 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4157 1.4089 1.4021 1.4483 0.9626 1.8104 1.7999 0.9812 0.9767 1.7828 0.982 0.964 0.9795 1.8445 0.9781 0.9778 1.8248 1.8169 0.9623 0.9699 0.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 8 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 108.0999 107.5974 111.9539 109.1473 108.187 111.7664 112.314 125.0312 111.2992 102.8998 97.7713 96.9487 92.9825 93.5494 104.1624 96.4242 104.2488 102.0953 97.7292 102.5405 94.2374 93.4503 103.0762 97.4509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 5 18 12 10 10 12 5 18 12 10 10 7 8 9 13 14 15 7 8 9 13 14 15 18 16 20 16 20 12 18 16 20 16 20 12 1 7 1 2 1 4 1 7 1 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.5098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8593 170.8384 172.4276 171.4495 173.5988 179.4319 179.1216 175.2432 175.1402 184.6748 174.1425 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 6 8 6 8 6 8 13 17 13 17 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 21 -78.6976 141.1977 162.2895 22.1849 42.0955 -98.0091 -87.3032 169.5471 129.9742 26.8244 86.0434 -6.6352 -17.5389 -110.2175 -85.7764 17.4754 12.613 115.8649 -37.078 68.2715 55.9553 161.3047 121.6279 26.9118 17.459 -77.2571 -21.08 -118.4279 81.6864 -15.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 664.4670318958 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= 2.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 27 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00358 0.00438 0.00535 0.00650 0.00713 0.01043 0.01193 0.01357 0.01891 0.02240 0.02433 0.03100 0.03232 0.03780 0.04314 0.04677 0.05468 0.05749 0.05903 0.06248 0.06434 0.06741 0.07021 0.07349 0.07678 0.08081 0.08389 0.08724 0.09931 0.10840 0.11091 0.11864 0.12609 0.13713 0.16239 0.20684 0.22531 0.25133 0.27479 0.32516 0.41262 0.44239 0.45024 0.48470 0.49949 0.50316 0.50907 0.51751 0.52492 0.53251 0.54332 0.55110 0.55691 0.55947 1.25722 3.17242 -1.17015973e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.71069 2.69580 2.67354 2.73197 1.82245 3.41349 3.56005 1.85038 1.85464 3.44903 1.85688 1.83515 1.85155 3.50923 1.85188 1.85190 3.48520 3.54201 1.82370 1.85020 1.83444 1.87654 1.87944 1.95443 1.90275 1.89053 1.95800 1.95454 2.01854 2.01881 1.79231 1.67138 1.73582 1.56665 1.59558 1.82105 1.72181 1.83174 1.90632 1.74259 1.79836 1.61473 1.60332 1.79404 1.63227 2.87864 3.04612 2.92658 3.00175 2.89760 3.01697 3.13998 3.06897 3.06463 3.05823 3.20829 3.04713 -1.45422 2.46561 2.76256 0.39920 0.66150 -1.70185 -1.51018 2.82219 2.41024 0.45943 1.44649 -0.10638 -0.35790 -1.91076 -1.48564 0.30844 0.19481 1.98889 -0.57782 1.30737 0.99559 2.88078 2.13455 0.51150 0.31111 -1.31194 -0.36524 -1.99174 1.43180 -0.19470 -0.00007 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00008 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00008 -0.00003 0.00013 0.00001 -0.00018 -0.00024 0.00002 0.00002 0.00022 -0.00000 0.00000 0.00001 -0.00009 -0.00004 -0.00001 0.00064 0.00019 -0.00000 0.00004 0.00001 0.00007 0.00003 -0.00006 0.00002 -0.00000 -0.00005 -0.00012 0.00009 0.00005 -0.00005 0.00030 0.00008 -0.00011 0.00027 0.00005 -0.00025 0.00001 0.00087 0.00004 -0.00001 0.00011 -0.00002 -0.00002 0.00034 -0.00005 0.00016 -0.00013 0.00003 -0.00034 -0.00001 -0.00026 -0.00014 0.00018 0.00019 0.00011 -0.00012 0.00037 0.00033 0.00032 0.00028 0.00033 0.00029 -0.00017 -0.00107 -0.00009 -0.00098 -0.00024 -0.00016 -0.00024 -0.00016 -0.00046 -0.00048 -0.00019 -0.00021 0.00009 0.00020 0.00036 0.00048 0.00011 -0.00000 0.00006 -0.00004 0.00017 -0.00019 0.00016 -0.00020 -0.00014 -0.00002 0.00006 0.00005 0.00001 0.00009 -0.00001 -0.00003 0.00003 0.00033 -0.00001 0.00000 0.00002 -0.00037 0.00004 -0.00001 0.00026 0.00002 -0.00000 0.00002 -0.00009 0.00002 -0.00004 0.00003 -0.00004 0.00007 -0.00005 -0.00012 0.00007 -0.00014 0.00000 0.00024 -0.00009 0.00002 0.00001 0.00009 0.00043 -0.00005 0.00003 -0.00028 -0.00002 -0.00006 0.00004 0.00000 0.00004 0.00030 -0.00042 -0.00032 -0.00032 0.00026 -0.00009 0.00039 -0.00014 -0.00021 -0.00014 -0.00022 -0.00013 0.00009 0.00037 0.00000 0.00027 0.00003 0.00031 0.00027 0.00017 0.00042 0.00032 0.00012 0.00013 0.00009 0.00010 -0.00035 -0.00035 -0.00008 -0.00008 -0.00004 0.00004 -0.00007 0.00001 0.00023 0.00028 0.00015 0.00020 0.00004 0.00001 -0.00001 -0.00004 -0.00015 -0.00011 0.00004 0.00017 0.00002 -0.00009 -0.00025 -0.00001 0.00005 0.00055 -0.00001 0.00001 0.00003 -0.00045 0.00000 -0.00002 0.00090 0.00021 -0.00001 0.00006 -0.00009 0.00009 -0.00001 -0.00002 -0.00002 0.00007 -0.00010 -0.00025 0.00016 -0.00009 -0.00004 0.00054 -0.00001 -0.00009 0.00028 0.00015 0.00018 -0.00004 0.00090 -0.00024 -0.00003 0.00005 0.00002 -0.00001 0.00038 0.00025 -0.00026 -0.00045 -0.00030 -0.00008 -0.00010 0.00013 -0.00029 -0.00003 0.00005 -0.00011 -0.00025 0.00046 0.00070 0.00032 0.00055 0.00036 0.00060 0.00009 -0.00090 0.00033 -0.00067 -0.00012 -0.00003 -0.00014 -0.00006 -0.00081 -0.00083 -0.00027 -0.00029 0.00004 0.00025 0.00028 0.00049 0.00033 0.00028 0.00021 0.00016 0.00020 -0.00019 0.00015 -0.00024 2.71054 2.69570 2.67357 2.73215 1.82246 3.41340 3.55980 1.85037 1.85469 3.44959 1.85687 1.83516 1.85158 3.50878 1.85188 1.85188 3.48610 3.54221 1.82370 1.85026 1.83435 1.87664 1.87943 1.95440 1.90273 1.89060 1.95790 1.95429 2.01871 2.01872 1.79227 1.67192 1.73581 1.56656 1.59586 1.82120 1.72199 1.83169 1.90722 1.74235 1.79833 1.61477 1.60334 1.79403 1.63264 2.87889 3.04586 2.92613 3.00145 2.89752 3.01687 3.14011 3.06868 3.06461 3.05828 3.20818 3.04688 -1.45376 2.46630 2.76287 0.39975 0.66187 -1.70125 -1.51009 2.82129 2.41057 0.45876 1.44637 -0.10641 -0.35804 -1.91082 -1.48645 0.30761 0.19454 1.98860 -0.57778 1.30762 0.99587 2.88127 2.13489 0.51179 0.31131 -1.31178 -0.36504 -1.99193 1.43195 -0.19494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.001285 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.850243e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 8 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4344 1.4266 1.4148 1.4457 0.9644 1.8063 1.8839 0.9792 0.9814 1.8251 0.9826 0.9711 0.9798 1.857 0.98 0.98 1.8443 1.8743 0.9651 0.9791 0.9707 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 8 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.518 107.6837 111.9805 109.0197 108.3192 112.1851 111.9866 115.654 115.6694 102.6921 95.7629 99.4553 89.7625 91.4199 104.3386 98.6527 104.9508 109.2241 99.843 103.0385 92.517 91.8634 102.7908 93.5219 -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 12 5 18 12 10 10 12 5 18 12 10 7 8 9 13 14 15 7 8 9 13 14 18 16 20 16 20 12 18 16 20 16 20 1 7 1 2 1 4 1 7 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.934 -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 = 0.0 174.5298 167.6809 171.9878 166.02 172.8597 179.9077 175.8389 175.5906 175.2239 183.8214 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 6 8 6 8 6 8 13 17 13 17 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 -83.3209 141.2688 158.2828 22.8724 37.9014 -97.5089 -86.5271 161.6994 138.0967 26.3232 82.8775 -6.0951 -20.5059 -109.4785 -85.1206 17.6723 11.1619 113.9548 -33.1067 74.9068 57.0429 165.0564 122.3007 29.3069 17.8251 -75.1686 -20.9269 -114.1184 82.0359 -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) -0.0218055176 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:-1.7623,-.1926,.041;-1.675,-1.5738,.3396;-1.2959,.0012,-1.2742;-3.1148,.1708,.1075;-.947,.6066,.9321;-1.3648,.7396,1.7891;2.1903,.0748,1.0824;.0168,2.0573,.4382;1.4254,-1.9076,.7715;1.5096,-.8537,-2.0066;.632,-.4551,-1.9943;2.7503,1.0382,-.3311;2.0512,1.7121,-.2135;1.4465,-1.5429,-1.3134;2.3737,.414,-.9828;.622,2.7777,.1761;.8897,3.1772,1.0096;1.6964,-.4441,1.7529;.7895,-.1172,1.646;1.1736,-2.6092,.1322;.2103,-2.5715,.1352; 0.000000 1.415749 0.000000 1.408877 2.286621 0.000000 1.402069 2.273845 2.290535 0.000000 1.448318 2.373845 2.314372 2.359966 0.000000 2.020644 2.747555 3.151848 2.492784 0.962636 0.000000 4.096251 4.267338 4.208666 5.394828 3.185612 3.685128 0.000000 2.895730 4.007088 2.980484 3.670906 1.810375 2.338842 3.011585 0.000000 3.692675 3.148033 3.903031 5.037218 3.460476 3.978426 2.147463 4.220847 0.000000 3.915979 4.020513 3.022907 5.186933 4.099184 5.020752 3.296551 4.084050 2.972450 0.000000 3.153394 3.467049 2.107948 4.341429 3.490605 4.441686 3.489290 3.550749 3.223132 0.963953 0.000000 4.692163 5.182166 4.282060 5.945067 3.930845 4.638743 1.799911 3.016976 3.413012 2.815252 3.079461 0.000000 4.270285 4.998710 3.905786 5.400590 3.394648 4.077391 2.092726 2.163942 3.803136 3.176728 3.143559 0.978073 0.000000 3.735503 3.532275 3.147447 5.075558 3.923202 4.768508 2.984973 4.251317 2.116673 0.979508 1.519941 3.053957 3.488585 0.000000 4.303758 4.700171 3.704197 5.601021 3.838047 4.665324 2.100854 3.205350 3.060503 1.844456 2.193640 0.977753 1.542917 2.190570 0.000000 3.811309 4.923242 3.672989 4.556844 2.783353 3.271562 3.253728 0.976693 4.790796 4.328857 3.893818 2.795084 1.824797 4.643914 3.161974 0.000000 4.396249 5.440435 4.481042 5.088078 3.160285 3.410609 3.364825 1.530543 5.118472 5.072468 4.720549 3.136018 2.234222 5.290162 3.715747 0.962278 0.000000 3.867354 3.826201 4.279674 5.121830 2.960598 3.282268 0.981213 3.287349 1.782776 3.786320 3.895425 2.766025 2.939700 3.266793 2.945997 3.744426 3.783826 0.000000 3.015551 3.146774 3.590384 4.206387 2.012197 2.322821 1.522109 2.604695 2.091548 3.795060 3.659348 3.014708 2.897581 3.350002 3.114848 3.251026 3.356812 0.969923 0.000000 3.803578 3.037965 3.858784 5.110652 3.934169 4.516925 3.023282 4.817444 0.981995 2.787280 3.074913 4.000471 4.422990 1.816930 3.438488 5.415202 5.859395 2.754516 2.940924 0.000000 3.091759 2.142768 3.297562 4.310112 3.474846 4.022358 3.438079 4.642747 1.523805 3.037494 3.031780 4.438313 4.675409 2.164442 3.852733 5.365168 5.854368 3.057937 2.939646 0.964008 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:1.7791,.0992,.0461;1.8669,-1.2308,-.4309;1.2422,.0627,1.3482;3.081,.6171,.0999;.9107,.9139,-.7783;1.3429,1.2058,-1.5874;-2.1338,.0597,-1.1648;-.2359,2.169,-.1557;-1.1532,-1.8484,-1.069;-1.4693,-1.1903,1.8124;-.645,-.6981,1.8986;-2.8581,.7574,.3279;-2.2393,1.5148,.3355;-1.2985,-1.7695,1.0412;-2.4362,.0981,.9138;-.9316,2.7759,.1632;-1.2118,3.2505,-.6256;-1.5564,-.3068,-1.8684;-.6993,.1023,-1.6717;-.8456,-2.5964,-.512;.1059,-2.4512,-.4581; 0.9662458 0.6730324 0.5489328 -24.63467 -24.63152 -24.63075 -19.12186 -19.11738 -19.11716 -19.11364 -19.11040 -19.10914 -6.83962 -1.19104 -1.14651 -1.14303 -1.02118 -1.01454 -1.00613 -1.00146 -0.99560 -0.98717 -0.56610 -0.53312 -0.52728 -0.52220 -0.51975 -0.51880 -0.51563 -0.49340 -0.48861 -0.43047 -0.41656 -0.41009 -0.40857 -0.40564 -0.40052 -0.39790 -0.39110 -0.37888 -0.37542 -0.35960 -0.34560 -0.32249 -0.31935 -0.31746 -0.31482 -0.31036 -0.30831 -0.00144 0.02896 0.02954 0.03481 0.07571 0.07933 0.09058 0.09918 0.11343 0.12959 0.13757 0.14112 0.14983 0.15370 0.15783 0.16607 0.17549 0.18305 0.19145 0.20265 0.20426 0.20946 0.21750 0.23048 0.23115 0.23767 0.25037 0.25633 0.25827 0.26013 0.26991 0.27432 0.27798 0.28122 0.28199 0.28757 0.29220 0.29772 0.31327 0.32395 0.33222 0.34902 0.35772 0.36949 0.40221 0.41442 0.41950 0.43458 0.44547 0.46264 0.46706 0.48859 0.49719 0.51558 0.52970 0.53512 0.54038 0.55416 0.56035 0.56764 0.57418 0.58838 0.60258 0.62525 0.63504 0.65375 0.66478 0.68818 0.69998 0.77361 0.94894 0.97256 0.97586 0.97840 0.98449 0.99124 1.00537 1.01806 1.03468 1.05309 1.05639 1.06826 1.07778 1.08136 1.08830 1.11343 1.11840 1.13436 1.14034 1.19124 1.23693 1.25543 1.26851 1.28049 1.29089 1.30051 1.33137 1.34430 1.35675 1.36112 1.36671 1.37625 1.38839 1.39476 1.40986 1.41522 1.43400 1.43550 1.43901 1.44701 1.46510 1.47536 1.48733 1.49502 1.50451 1.51671 1.53038 1.54078 1.56804 1.58759 1.62009 1.64327 1.64665 1.70210 1.71657 1.73460 1.76945 1.78942 1.82079 1.83510 1.99658 2.03951 2.04636 2.07962 2.10714 2.13189 2.15005 2.17724 2.24053 2.30525 2.31708 2.32947 2.33849 2.39183 2.41006 2.44576 2.48006 2.61683 2.66513 2.69019 2.69965 2.72124 2.73045 2.75308 2.76450 2.77431 2.79045 2.80477 3.07118 3.08933 3.10224 3.12776 3.13265 3.13913 3.14404 3.14543 3.15606 3.16915 3.19052 3.21905 3.23317 3.32070 3.34149 3.35330 3.37576 3.39490 3.53327 3.67783 3.72681 3.73528 3.74635 3.78903 3.80061 3.80972 3.81721 3.83043 3.84617 3.84966 3.88124 3.89145 3.91361 3.92972 3.93277 3.95431 3.96042 3.97094 3.98894 4.11798 4.24512 4.26809 4.37939 4.65947 4.67140 5.02007 5.03276 5.04039 5.05678 5.08498 5.09561 5.32957 5.36839 5.39094 5.43253 5.46205 5.49837 5.57760 5.68464 5.68854 5.70364 5.75272 5.76983 6.30628 6.32535 6.33702 6.38481 6.41613 6.44975 6.45273 6.59222 6.61137 14.58205 49.89988 49.91237 49.92236 49.93787 49.95179 49.98284 66.83593 66.85405 66.85869 1-A. 0.9781 4.1370 -4.0564 5.8759 -101.7141 -75.9768 -73.6005 -4.5276 -2.0136 -9.6993 -17.9503 7.7870 10.1633 -4.5276 -2.0136 -9.6993 17.2455 41.5276 -4.5105 13.5335 -2.5040 -13.3532 31.1595 20.0829 -21.8869 -0.2363 -1634.9077 -947.4970 -517.5646 12.1711 17.1798 -77.9655 -94.7101 -22.1882 0.7889 -374.4231 -328.1471 -226.0093 -18.3132 23.7810 -18.9832 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:-1.6462,-.1701,.0447;-1.5688,-1.5951,.1899;-1.0783,.164,-1.2206;-3.0148,.1882,.0448;-.9011,.5199,1.0737;-1.4109,.614,1.8869;2.2067,.0977,1.0614;-.0063,1.994,.536;1.4028,-1.9482,.7988;1.4458,-.8792,-1.9924;.569,-.474,-1.8917;2.7595,1.0895,-.4418;2.0373,1.7315,-.2788;1.4352,-1.5866,-1.3146;2.3659,.431,-1.0515;.5538,2.7219,.1899;.7635,3.2628,.9611;1.691,-.4029,1.7264;.7751,-.0911,1.5761;1.0989,-2.6554,.188;.1398,-2.51,.1511; 0.000000 1.434436 0.000000 1.426558 2.307504 0.000000 1.414774 2.300458 2.313467 0.000000 1.445698 2.387475 2.328425 2.374083 0.000000 2.015955 2.790174 3.157464 2.479369 0.964397 0.000000 3.993775 4.228463 4.000355 5.320340 3.136390 3.746309 0.000000 2.759360 3.929755 2.753800 3.543072 1.806341 2.387917 2.961317 0.000000 3.609192 3.053827 3.833388 4.964648 3.387432 3.957939 2.213817 4.194687 0.000000 3.769974 3.789828 2.838087 5.018626 4.106847 5.043734 3.295348 4.093488 2.989264 0.000000 2.957815 3.187453 1.889663 4.127002 3.455742 4.402402 3.424856 3.509349 3.179160 0.971121 0.000000 4.608035 5.132371 4.023906 5.864534 4.002730 4.800168 1.883896 3.069897 3.550740 2.829522 3.057002 0.000000 4.158013 4.928520 3.612584 5.292518 3.454229 4.222453 2.119930 2.215679 3.886386 3.178385 3.101874 0.979970 0.000000 3.653632 3.359719 3.064480 4.980034 3.949646 4.815887 3.012963 4.280624 2.144411 0.979797 1.523545 3.110885 3.527831 0.000000 4.202343 4.596533 3.458604 5.496633 3.898421 4.788711 2.144978 3.254308 3.164154 1.857005 2.180300 0.979984 1.548024 2.237471 0.000000 3.636557 4.810572 3.345987 4.378981 2.783243 3.344026 3.221433 0.981432 4.785465 4.304169 3.814036 2.815863 1.844290 4.647982 3.173798 0.000000 4.293215 5.443714 4.213606 4.956700 3.210520 3.549815 3.480011 1.543780 5.252546 5.132736 4.705318 3.267344 2.346238 5.398823 3.825889 0.965061 0.000000 3.744190 3.795846 4.083456 5.032064 2.827826 3.268249 0.979179 3.169093 1.825149 3.757176 3.788671 2.840842 2.948981 3.273270 2.977857 3.663072 3.857895 0.000000 2.866043 3.110896 3.364740 4.097136 1.853522 2.317842 1.532964 2.457687 2.108727 3.715527 3.494908 3.066583 2.890631 3.320929 3.115688 3.143757 3.409854 0.979086 0.000000 3.705740 2.870722 3.830557 5.002924 3.855734 4.458043 3.093464 4.791584 0.982617 2.833622 3.060086 4.144707 4.510333 1.874350 3.559107 5.404778 5.977865 2.791150 2.933762 0.000000 2.945564 1.938588 3.242828 4.152546 3.333925 3.895813 3.449794 4.522827 1.526510 2.993325 2.915911 4.491268 4.666482 2.163116 3.879614 5.248392 5.862668 3.054079 2.878426 0.970742 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:1.6901,.1327,.0549;1.8115,-1.2621,-.2572;1.019,.2351,1.3096;2.9967,.659,.1866;.9126,.8431,-.9355;1.4458,1.0998,-1.697;-2.1074,.032,-1.1778;-.1975,2.1151,-.2932;-1.0513,-1.9121,-1.0983;-1.3787,-1.2061,1.7879;-.56,-.6838,1.7925;-2.8636,.7546,.3891;-2.2264,1.4981,.3489;-1.2391,-1.8184,1.0358;-2.4168,.0818,.9442;-.8668,2.7183,.096;-1.1076,3.3184,-.6204;-1.4962,-.3142,-1.86;-.6391,.0905,-1.6146;-.687,-2.6443,-.5536;.2409,-2.3841,-.4368; 0.9646970 0.7105270 0.5727037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 3.84817911e-01 1.62761036e+00 -1.59591685e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.005038924 0.004038921 0.004629235 0.002590022 -0.010377610 0.002106748 0.005239241 0.001130334 -0.009131424 -0.011145000 0.003353680 0.000408417 0.004575255 0.001333830 0.001797092 -0.001509400 -0.000208825 0.000874904 0.001533432 0.000935411 -0.000690392 -0.003553737 -0.004430526 0.000833742 0.000895158 0.001215273 0.001793785 0.003166563 0.000458252 -0.001550783 -0.005267190 0.002249229 -0.000117445 0.002958038 0.000121631 0.000248396 -0.001255227 0.002004113 0.000065651 0.000297971 -0.002291771 0.001506875 -0.000310403 -0.001554326 -0.002018065 0.001727547 0.001649880 -0.002840741 0.000896325 0.002382539 0.002387290 0.002029677 -0.001562753 0.002316132 -0.005210336 0.001439846 -0.001159916 0.002650830 -0.002112308 -0.001309793 -0.005347693 0.000225179 -0.000149708 0.011145000 0.003298129 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.148353752317 -783.148354591400 -0.000000839083 -783.148354592908 -0.000000001509 -783.148354601227 -0.000000008319 -783.148354601348 -0.000000000121 -783.148354601384 -0.000000000035 -783.148354601 6 7.806517973424e+02 -3.213960393561e+03 9.794007256129e+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) PT13257.500S Wed Jun 28 09:05:21 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H O H O H H H O H O H O H 1.078282 -0.500230 -0.521036 -0.464666 -0.874370 0.327779 0.385148 0.415266 0.394231 -0.726348 0.322314 -0.818433 0.410743 0.388588 0.401461 -0.722322 0.305166 -0.757802 0.365449 -0.727935 0.318715 -1.00000 -24.64050 -24.63673 -24.63472 -19.12161 -19.11787 -19.11594 -19.11494 -19.11165 -19.10856 -6.84978 -1.19126 -1.14927 -1.14530 -1.01783 -1.01188 -1.00467 -0.99869 -0.99792 -0.98564 -0.57133 -0.53679 -0.52508 -0.52319 -0.51873 -0.51811 -0.51205 -0.49328 -0.48869 -0.43435 -0.42121 -0.41304 -0.40824 -0.40339 -0.40006 -0.39689 -0.38818 -0.38151 -0.37626 -0.36337 -0.35050 -0.32266 -0.31807 -0.31638 -0.31514 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07803 0.07963 0.09172 0.09983 0.11481 0.13147 0.13880 0.14269 0.15194 0.15198 0.15895 0.16718 0.17851 0.18668 0.18992 0.20038 0.20395 0.20788 0.21955 0.22963 0.23649 0.24121 0.24545 0.25310 0.25968 0.26106 0.26932 0.27124 0.27472 0.27779 0.28333 0.29001 0.29262 0.30233 0.31095 0.31924 0.32462 0.34337 0.36302 0.37296 0.38087 0.40009 0.40683 0.43600 0.44332 0.46391 0.47581 0.49029 0.50070 0.50946 0.52204 0.52798 0.53285 0.54125 0.55570 0.56754 0.58181 0.58517 0.59248 0.62858 0.63335 0.65181 0.66480 0.68577 0.69367 0.76429 0.94100 0.96440 0.96948 0.98288 0.98955 1.00362 1.02132 1.02518 1.03527 1.04992 1.05722 1.06584 1.07225 1.08659 1.09826 1.10396 1.12497 1.13248 1.15177 1.18728 1.24443 1.24700 1.26837 1.27976 1.29687 1.30666 1.34305 1.34637 1.35658 1.36029 1.36342 1.37381 1.38800 1.39340 1.40449 1.41956 1.42307 1.43188 1.43265 1.45210 1.45285 1.47229 1.48264 1.48447 1.50150 1.51537 1.52148 1.54633 1.57022 1.58297 1.62566 1.64507 1.65133 1.70309 1.71662 1.73708 1.77010 1.79566 1.81968 1.82524 1.97437 2.03206 2.04045 2.06432 2.10854 2.15466 2.20777 2.22777 2.24878 2.28960 2.29930 2.31768 2.36946 2.37951 2.38915 2.43354 2.48679 2.57835 2.64064 2.68910 2.69406 2.71552 2.72128 2.73135 2.74400 2.76693 2.79695 2.81872 3.06962 3.09255 3.09728 3.11856 3.13374 3.13773 3.14479 3.14764 3.15024 3.16323 3.18557 3.20822 3.22977 3.31805 3.33266 3.35134 3.38721 3.39394 3.52684 3.66794 3.72623 3.72985 3.75844 3.79203 3.80628 3.81078 3.81596 3.83694 3.84415 3.85226 3.87108 3.89496 3.91637 3.92187 3.93803 3.94443 3.95618 3.95813 3.97722 4.10010 4.21882 4.23850 4.35671 4.65135 4.66065 5.02334 5.02733 5.04414 5.05906 5.08274 5.09667 5.32187 5.36439 5.38147 5.42740 5.46004 5.48790 5.57419 5.67846 5.68241 5.70295 5.74591 5.77107 6.31048 6.32722 6.34240 6.38821 6.42511 6.45050 6.47275 6.61169 6.64101 14.54670 49.89212 49.90724 49.91864 49.93405 49.95062 49.97421 66.83111 66.84952 66.85479 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 1.053077 -0.493892 -0.517993 -0.448669 -0.855877 0.341407 0.371027 0.411123 0.389174 -0.733282 0.326080 -0.811110 0.404856 0.374405 0.403924 -0.735479 0.314592 -0.780977 0.395293 -0.731467 0.323789 -1.00000 7.08142369e-01 1.78031610e+00 -1.68494871e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7999 4.5251 -4.2827 6.4852 -98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925 -15.7210 6.9918 8.7291 -3.6050 -2.7509 -9.8925 24.5478 57.5337 -5.0848 9.3089 -5.7749 -16.6220 32.9420 19.9178 -19.3572 -1.0238 -1535.3546 -928.7689 -521.3574 21.9673 13.6747 -75.9881 -97.4139 -22.8574 0.4910 -355.4590 -305.8520 -228.0950 -18.9973 19.7483 -16.6826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1483546 5.723E-9 2.309E-5 -12.401595,4.0244456,8.3771494,1.1204323,-1.5895725,6.6685106 C01 [X(B1F3H11O6)] -0.814847 1.4649502 1.9235354 0.000057651 -0.000067535 0.000026720 -0.000021630 0.000067742 0.000000463 -0.000001863 -0.000006392 -0.000007381 -0.000033042 0.000015285 -0.000001390 0.000026742 -0.000005035 -0.000008799 -0.000010716 -0.000002489 0.000001436 0.000012991 -0.000019797 0.000011096 -0.000016842 0.000011615 0.000004432 -0.000002615 -0.000005410 -0.000009549 -0.000006447 0.000026295 0.000008881 -0.000015946 -0.000003575 -0.000008835 -0.000017423 -0.000020895 -0.000019972 -0.000003064 0.000009773 0.000000600 -0.000002187 -0.000003572 0.000010318 0.000021397 -0.000020615 -0.000010073 0.000025384 -0.000009772 0.000012717 -0.000008099 0.000003735 -0.000012022 0.000001717 0.000027219 0.000002965 -0.000013742 0.000004681 0.000001293 -0.000068372 0.000010410 -0.000003243 0.000076107 -0.000011670 0.000000344 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:-1.6462,-.1701,.0447;-1.5688,-1.5951,.1899;-1.0783,.164,-1.2206;-3.0148,.1882,.0448;-.9011,.5199,1.0737;-1.4109,.614,1.8869;2.2067,.0977,1.0614;-.0063,1.994,.536;1.4028,-1.9482,.7988;1.4458,-.8792,-1.9924;.569,-.474,-1.8917;2.7595,1.0895,-.4418;2.0373,1.7315,-.2788;1.4352,-1.5866,-1.3146;2.3659,.431,-1.0515;.5538,2.7219,.1899;.7635,3.2628,.9611;1.691,-.4029,1.7264;.7751,-.0911,1.5761;1.0989,-2.6554,.188;.1398,-2.51,.1511; Gaussian 16 GINC-CIBELES2-043 LAMSABHI Optimization acidity/ CONF7 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:-1.6462,-.1701,.0447;-1.5688,-1.5951,.1899;-1.0783,.164,-1.2206;-3.0148,.1882,.0448;-.9011,.5199,1.0737;-1.4109,.614,1.8869;2.2067,.0977,1.0614;-.0063,1.994,.536;1.4028,-1.9482,.7988;1.4458,-.8792,-1.9924;.569,-.474,-1.8917;2.7595,1.0895,-.4418;2.0373,1.7315,-.2788;1.4352,-1.5866,-1.3146;2.3659,.431,-1.0515;.5538,2.7219,.1899;.7635,3.2628,.9611;1.691,-.4029,1.7264;.7751,-.0911,1.5761;1.0989,-2.6554,.188;.1398,-2.51,.1511; Optimization acidity/ CONF7 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/CONF7/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 7 7 8 9 9 10 10 10 12 12 13 14 16 18 20 2 3 4 5 6 8 12 18 16 18 20 11 14 15 13 15 16 20 17 19 21 1.4344 1.4266 1.4148 1.4457 0.9644 1.8063 1.8839 0.9792 0.9814 1.8251 0.9826 0.9711 0.9798 1.857 0.98 0.98 1.8443 1.8743 0.9651 0.9791 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 11 11 14 7 7 13 8 8 13 7 7 9 9 9 14 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 3 4 5 4 5 5 6 8 8 14 15 15 13 15 15 13 17 17 9 19 19 14 21 21 107.518 107.6837 111.9805 109.0197 108.3192 112.1851 111.9866 115.654 115.6694 102.6921 95.7629 99.4553 89.7625 91.4199 104.3386 98.6527 104.9508 109.2241 99.843 103.0385 92.517 91.8634 102.7908 93.5219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 12 5 18 12 10 10 12 5 18 12 10 10 7 8 9 13 14 15 7 8 9 13 14 15 18 16 20 16 20 12 18 16 20 16 20 12 1 7 1 2 1 4 1 7 1 2 1 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 164.934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.5298 167.6809 171.9878 166.02 172.8597 179.9077 175.8389 175.5906 175.2239 183.8214 174.5877 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 3 4 4 1 1 6 6 11 11 14 14 11 11 15 15 7 7 15 15 13 13 15 15 7 7 19 19 1 1 1 1 1 1 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 18 18 18 18 5 5 5 5 5 5 16 16 16 16 12 12 12 12 20 20 20 20 16 16 16 16 18 18 18 18 20 20 20 20 6 8 6 8 6 8 13 17 13 17 7 13 7 13 9 21 9 21 8 17 8 17 9 19 9 19 14 21 14 21 -83.3209 141.2688 158.2828 22.8724 37.9014 -97.5089 -86.5271 161.6994 138.0967 26.3232 82.8775 -6.0951 -20.5059 -109.4785 -85.1206 17.6723 11.1619 113.9548 -33.1067 74.9068 57.0429 165.0564 122.3007 29.3069 17.8251 -75.1686 -20.9269 -114.1184 82.0359 -11.1556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00178 0.00248 0.00279 0.00367 0.00455 0.00597 0.00674 0.00750 0.00818 0.00889 0.00932 0.01066 0.01091 0.01240 0.01317 0.01373 0.01540 0.01555 0.01671 0.01845 0.01915 0.02029 0.02315 0.03033 0.03511 0.03551 0.05078 0.06052 0.06459 0.06726 0.07403 0.08301 0.08562 0.09187 0.10267 0.15833 0.18068 0.18316 0.19371 0.25528 0.26672 0.34928 0.38244 0.43135 0.44351 0.45348 0.46581 0.46836 0.47180 0.47699 0.49668 0.49759 0.52649 0.52708 0.56997 3.06412 Angle between quadratic step and forces= 71.43 degrees. 1 2 3 0.00112453 0.00000213 0.00000000 0.00000180 0.00000049 0.00000049 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 2.71069 2.69580 2.67354 2.73197 1.82245 3.41349 3.56005 1.85038 1.85464 3.44903 1.85688 1.83515 1.85155 3.50923 1.85188 1.85190 3.48520 3.54201 1.82370 1.85020 1.83444 1.87654 1.87944 1.95443 1.90275 1.89053 1.95800 1.95454 2.01854 2.01881 1.79231 1.67138 1.73582 1.56665 1.59558 1.82105 1.72181 1.83174 1.90632 1.74259 1.79836 1.61473 1.60332 1.79404 1.63227 2.87864 3.04612 2.92658 3.00175 2.89760 3.01697 3.13998 3.06897 3.06463 3.05823 3.20829 3.04713 -1.45422 2.46561 2.76256 0.39920 0.66150 -1.70185 -1.51018 2.82219 2.41024 0.45943 1.44649 -0.10638 -0.35790 -1.91076 -1.48564 0.30844 0.19481 1.98889 -0.57782 1.30737 0.99559 2.88078 2.13455 0.51150 0.31111 -1.31194 -0.36524 -1.99174 1.43180 -0.19470 -0.00007 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00008 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 0.00004 0.00026 0.00002 0.00003 -0.00004 0.00069 -0.00005 -0.00001 0.00093 -0.00004 0.00001 0.00005 -0.00165 0.00000 0.00005 -0.00004 -0.00090 -0.00003 0.00005 -0.00018 0.00012 0.00004 0.00008 -0.00020 0.00011 -0.00014 -0.00030 0.00036 -0.00040 0.00000 0.00155 -0.00075 -0.00019 0.00070 0.00006 0.00083 0.00013 0.00315 -0.00125 0.00012 -0.00034 0.00056 0.00009 0.00023 -0.00083 -0.00120 0.00033 -0.00028 0.00044 -0.00054 0.00048 -0.00071 -0.00023 0.00086 -0.00001 0.00052 0.00030 0.00085 0.00005 0.00060 0.00031 0.00086 -0.00091 -0.00445 -0.00078 -0.00432 -0.00024 -0.00024 -0.00038 -0.00038 -0.00014 -0.00007 0.00141 0.00149 -0.00005 0.00119 0.00074 0.00198 0.00030 0.00079 0.00027 0.00076 -0.00150 -0.00176 -0.00143 -0.00169 -0.00043 0.00004 0.00026 0.00002 0.00003 -0.00004 0.00069 -0.00005 -0.00001 0.00093 -0.00004 0.00001 0.00005 -0.00165 0.00000 0.00005 -0.00004 -0.00090 -0.00003 0.00005 -0.00018 0.00012 0.00004 0.00008 -0.00020 0.00011 -0.00014 -0.00030 0.00036 -0.00040 0.00000 0.00155 -0.00075 -0.00019 0.00070 0.00006 0.00083 0.00013 0.00315 -0.00125 0.00012 -0.00034 0.00056 0.00009 0.00023 -0.00083 -0.00120 0.00033 -0.00028 0.00044 -0.00054 0.00048 -0.00071 -0.00023 0.00086 -0.00001 0.00052 0.00030 0.00085 0.00005 0.00060 0.00031 0.00086 -0.00091 -0.00445 -0.00078 -0.00432 -0.00024 -0.00024 -0.00038 -0.00038 -0.00014 -0.00007 0.00141 0.00149 -0.00005 0.00119 0.00074 0.00198 0.00030 0.00079 0.00027 0.00076 -0.00150 -0.00176 -0.00143 -0.00169 2.71026 2.69585 2.67380 2.73200 1.82247 3.41345 3.56074 1.85033 1.85463 3.44997 1.85683 1.83516 1.85160 3.50758 1.85188 1.85196 3.48516 3.54111 1.82367 1.85025 1.83426 1.87666 1.87948 1.95451 1.90256 1.89063 1.95786 1.95423 2.01891 2.01841 1.79232 1.67293 1.73508 1.56646 1.59628 1.82111 1.72265 1.83186 1.90947 1.74134 1.79848 1.61439 1.60388 1.79412 1.63249 2.87781 3.04492 2.92691 3.00147 2.89803 3.01643 3.14046 3.06826 3.06440 3.05910 3.20827 3.04766 -1.45392 2.46646 2.76260 0.39980 0.66181 -1.70099 -1.51110 2.81774 2.40946 0.45511 1.44624 -0.10663 -0.35827 -1.91114 -1.48578 0.30837 0.19622 1.99038 -0.57787 1.30856 0.99633 2.88276 2.13485 0.51230 0.31137 -1.31118 -0.36675 -1.99350 1.43037 -0.19639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.003897 0.001124 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.159937e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7735362049 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) -0.0224129776 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434436 0.000000 1.426558 2.307504 0.000000 1.414774 2.300458 2.313467 0.000000 1.445698 2.387475 2.328425 2.374083 0.000000 2.015955 2.790174 3.157464 2.479369 0.964397 0.000000 3.993775 4.228463 4.000355 5.320340 3.136390 3.746309 0.000000 2.759360 3.929755 2.753800 3.543072 1.806341 2.387917 2.961317 0.000000 3.609192 3.053827 3.833388 4.964648 3.387432 3.957939 2.213817 4.194687 0.000000 3.769974 3.789828 2.838087 5.018626 4.106847 5.043734 3.295348 4.093488 2.989264 0.000000 2.957815 3.187453 1.889663 4.127002 3.455742 4.402402 3.424856 3.509349 3.179160 0.971121 0.000000 4.608035 5.132371 4.023906 5.864534 4.002730 4.800168 1.883896 3.069897 3.550740 2.829522 3.057002 0.000000 4.158013 4.928520 3.612584 5.292518 3.454229 4.222453 2.119930 2.215679 3.886386 3.178385 3.101874 0.979970 0.000000 3.653632 3.359719 3.064480 4.980034 3.949646 4.815887 3.012963 4.280624 2.144411 0.979797 1.523545 3.110885 3.527831 0.000000 4.202343 4.596533 3.458604 5.496633 3.898421 4.788711 2.144978 3.254308 3.164154 1.857005 2.180300 0.979984 1.548024 2.237471 0.000000 3.636557 4.810572 3.345987 4.378981 2.783243 3.344026 3.221433 0.981432 4.785465 4.304169 3.814036 2.815863 1.844290 4.647982 3.173798 0.000000 4.293215 5.443714 4.213606 4.956700 3.210520 3.549815 3.480011 1.543780 5.252546 5.132736 4.705318 3.267344 2.346238 5.398823 3.825889 0.965061 0.000000 3.744190 3.795846 4.083456 5.032064 2.827826 3.268249 0.979179 3.169093 1.825149 3.757176 3.788671 2.840842 2.948981 3.273270 2.977857 3.663072 3.857895 0.000000 2.866043 3.110896 3.364740 4.097136 1.853522 2.317842 1.532964 2.457687 2.108727 3.715527 3.494908 3.066583 2.890631 3.320929 3.115688 3.143757 3.409854 0.979086 0.000000 3.705740 2.870722 3.830557 5.002924 3.855734 4.458043 3.093464 4.791584 0.982617 2.833622 3.060086 4.144707 4.510333 1.874350 3.559107 5.404778 5.977865 2.791150 2.933762 0.000000 2.945564 1.938588 3.242828 4.152546 3.333925 3.895813 3.449794 4.522827 1.526510 2.993325 2.915911 4.491268 4.666482 2.163116 3.879614 5.248392 5.862668 3.054079 2.878426 0.970742 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:1.6901,.1327,.0549;1.8115,-1.2621,-.2572;1.019,.2351,1.3096;2.9967,.659,.1866;.9126,.8431,-.9355;1.4458,1.0998,-1.697;-2.1074,.032,-1.1778;-.1975,2.1151,-.2932;-1.0513,-1.9121,-1.0983;-1.3787,-1.2061,1.7879;-.56,-.6838,1.7925;-2.8636,.7546,.3891;-2.2264,1.4981,.3489;-1.2391,-1.8184,1.0358;-2.4168,.0818,.9442;-.8668,2.7183,.096;-1.1076,3.3184,-.6204;-1.4962,-.3142,-1.86;-.6391,.0905,-1.6146;-.687,-2.6443,-.5536;.2409,-2.3841,-.4368; 0.9646970 0.7105270 0.5727037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354601365 -783.148354601 1 7.806518031349e+02 -3.213960413254e+03 9.794007395134e+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= 3.26D+01 1.06D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.82D+00 1.55D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.57D-02 2.36D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.39D-04 9.16D-04. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.67D-07 4.56D-05. 42 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.94D-10 2.14D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.95D-13 9.31D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.92D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 367 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.663 -0.659 86.560 -1.305 -0.490 83.104 81.086 -0.251 80.740 -1.318 -0.522 77.884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3431.400S Wed Jun 28 09:12:52 2023 -24.64050 -24.63673 -24.63472 -19.12161 -19.11787 -19.11594 -19.11494 -19.11165 -19.10856 -6.84978 -1.19126 -1.14927 -1.14530 -1.01783 -1.01188 -1.00467 -0.99869 -0.99792 -0.98564 -0.57133 -0.53679 -0.52508 -0.52319 -0.51873 -0.51811 -0.51205 -0.49328 -0.48869 -0.43435 -0.42121 -0.41304 -0.40824 -0.40339 -0.40006 -0.39689 -0.38818 -0.38151 -0.37626 -0.36337 -0.35050 -0.32266 -0.31807 -0.31638 -0.31514 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07803 0.07963 0.09172 0.09983 0.11481 0.13147 0.13880 0.14269 0.15194 0.15198 0.15895 0.16718 0.17851 0.18668 0.18992 0.20038 0.20395 0.20788 0.21955 0.22963 0.23649 0.24121 0.24545 0.25310 0.25968 0.26106 0.26932 0.27124 0.27472 0.27779 0.28333 0.29001 0.29262 0.30233 0.31095 0.31924 0.32462 0.34337 0.36302 0.37296 0.38087 0.40009 0.40683 0.43600 0.44332 0.46391 0.47581 0.49029 0.50070 0.50946 0.52204 0.52798 0.53285 0.54125 0.55570 0.56754 0.58181 0.58517 0.59248 0.62858 0.63335 0.65181 0.66480 0.68577 0.69367 0.76429 0.94100 0.96440 0.96948 0.98288 0.98955 1.00362 1.02132 1.02518 1.03527 1.04992 1.05722 1.06584 1.07225 1.08659 1.09826 1.10396 1.12497 1.13248 1.15177 1.18728 1.24443 1.24700 1.26837 1.27976 1.29687 1.30666 1.34305 1.34637 1.35658 1.36029 1.36342 1.37381 1.38800 1.39340 1.40449 1.41956 1.42307 1.43188 1.43265 1.45210 1.45285 1.47229 1.48264 1.48447 1.50150 1.51537 1.52148 1.54633 1.57022 1.58297 1.62566 1.64507 1.65133 1.70309 1.71662 1.73708 1.77010 1.79566 1.81968 1.82524 1.97437 2.03206 2.04045 2.06432 2.10854 2.15466 2.20777 2.22777 2.24878 2.28960 2.29930 2.31768 2.36946 2.37951 2.38915 2.43354 2.48679 2.57835 2.64064 2.68910 2.69406 2.71552 2.72128 2.73135 2.74400 2.76693 2.79695 2.81872 3.06962 3.09255 3.09728 3.11856 3.13374 3.13773 3.14479 3.14764 3.15024 3.16323 3.18557 3.20822 3.22977 3.31805 3.33266 3.35134 3.38721 3.39394 3.52684 3.66794 3.72623 3.72985 3.75844 3.79203 3.80628 3.81078 3.81596 3.83694 3.84415 3.85226 3.87108 3.89496 3.91637 3.92187 3.93803 3.94443 3.95618 3.95813 3.97722 4.10010 4.21882 4.23850 4.35671 4.65135 4.66065 5.02334 5.02733 5.04414 5.05906 5.08274 5.09667 5.32187 5.36439 5.38147 5.42740 5.46004 5.48790 5.57419 5.67846 5.68241 5.70295 5.74591 5.77107 6.31048 6.32722 6.34240 6.38821 6.42511 6.45050 6.47275 6.61169 6.64101 14.54670 49.89212 49.90724 49.91864 49.93405 49.95062 49.97421 66.83111 66.84952 66.85479 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 1.053077 -0.493892 -0.517993 -0.448669 -0.855878 0.341407 0.371027 0.411123 0.389174 -0.733282 0.326080 -0.811110 0.404856 0.374405 0.403924 -0.735479 0.314592 -0.780977 0.395293 -0.731468 0.323789 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 1.053077 -0.493892 -0.517993 -0.448669 -0.514471 -0.032797 -0.002330 -0.009765 -0.014656 -0.018504 -1.00000 7.08142450e-01 1.78031629e+00 -1.68494857e+00 8.56630733e+01 -6.58984326e-01 8.65603031e+01 -1.30488531e+00 -4.89939492e-01 8.31038459e+01 -7.2879 -0.0010 -0.0005 0.0002 9.6005 14.8435 45.5608 53.8780 58.7475 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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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:-1.6462,-.1701,.0447;-1.5688,-1.5951,.1899;-1.0783,.164,-1.2206;-3.0148,.1882,.0448;-.9011,.5199,1.0737;-1.4109,.614,1.8869;2.2067,.0977,1.0614;-.0063,1.994,.536;1.4028,-1.9482,.7988;1.4458,-.8792,-1.9924;.569,-.474,-1.8917;2.7595,1.0895,-.4418;2.0373,1.7315,-.2788;1.4352,-1.5866,-1.3146;2.3659,.431,-1.0515;.5538,2.7219,.1899;.7635,3.2628,.9611;1.691,-.4029,1.7264;.7751,-.0911,1.5761;1.0989,-2.6554,.188;.1398,-2.51,.1511; 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/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7735362049 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) -0.0224129776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434436 0.000000 1.426558 2.307504 0.000000 1.414774 2.300458 2.313467 0.000000 1.445698 2.387475 2.328425 2.374083 0.000000 2.015955 2.790174 3.157464 2.479369 0.964397 0.000000 3.993775 4.228463 4.000355 5.320340 3.136390 3.746309 0.000000 2.759360 3.929755 2.753800 3.543072 1.806341 2.387917 2.961317 0.000000 3.609192 3.053827 3.833388 4.964648 3.387432 3.957939 2.213817 4.194687 0.000000 3.769974 3.789828 2.838087 5.018626 4.106847 5.043734 3.295348 4.093488 2.989264 0.000000 2.957815 3.187453 1.889663 4.127002 3.455742 4.402402 3.424856 3.509349 3.179160 0.971121 0.000000 4.608035 5.132371 4.023906 5.864534 4.002730 4.800168 1.883896 3.069897 3.550740 2.829522 3.057002 0.000000 4.158013 4.928520 3.612584 5.292518 3.454229 4.222453 2.119930 2.215679 3.886386 3.178385 3.101874 0.979970 0.000000 3.653632 3.359719 3.064480 4.980034 3.949646 4.815887 3.012963 4.280624 2.144411 0.979797 1.523545 3.110885 3.527831 0.000000 4.202343 4.596533 3.458604 5.496633 3.898421 4.788711 2.144978 3.254308 3.164154 1.857005 2.180300 0.979984 1.548024 2.237471 0.000000 3.636557 4.810572 3.345987 4.378981 2.783243 3.344026 3.221433 0.981432 4.785465 4.304169 3.814036 2.815863 1.844290 4.647982 3.173798 0.000000 4.293215 5.443714 4.213606 4.956700 3.210520 3.549815 3.480011 1.543780 5.252546 5.132736 4.705318 3.267344 2.346238 5.398823 3.825889 0.965061 0.000000 3.744190 3.795846 4.083456 5.032064 2.827826 3.268249 0.979179 3.169093 1.825149 3.757176 3.788671 2.840842 2.948981 3.273270 2.977857 3.663072 3.857895 0.000000 2.866043 3.110896 3.364740 4.097136 1.853522 2.317842 1.532964 2.457687 2.108727 3.715527 3.494908 3.066583 2.890631 3.320929 3.115688 3.143757 3.409854 0.979086 0.000000 3.705740 2.870722 3.830557 5.002924 3.855734 4.458043 3.093464 4.791584 0.982617 2.833622 3.060086 4.144707 4.510333 1.874350 3.559107 5.404778 5.977865 2.791150 2.933762 0.000000 2.945564 1.938588 3.242828 4.152546 3.333925 3.895813 3.449794 4.522827 1.526510 2.993325 2.915911 4.491268 4.666482 2.163116 3.879614 5.248392 5.862668 3.054079 2.878426 0.970742 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:1.6901,.1327,.0549;1.8115,-1.2621,-.2572;1.019,.2351,1.3096;2.9967,.659,.1866;.9126,.8431,-.9355;1.4458,1.0998,-1.697;-2.1074,.032,-1.1778;-.1975,2.1151,-.2932;-1.0513,-1.9121,-1.0983;-1.3787,-1.2061,1.7879;-.56,-.6838,1.7925;-2.8636,.7546,.3891;-2.2264,1.4981,.3489;-1.2391,-1.8184,1.0358;-2.4168,.0818,.9442;-.8668,2.7183,.096;-1.1076,3.3184,-.6204;-1.4962,-.3142,-1.86;-.6391,.0905,-1.6146;-.687,-2.6443,-.5536;.2409,-2.3841,-.4368; 0.9646970 0.7105270 0.5727037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354601377 -783.148354601 1 7.806517946377e+02 -3.213960410023e+03 9.794007447792e+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. PT98.200S Wed Jun 28 09:13:06 2023 -24.64050 -24.63673 -24.63472 -19.12161 -19.11787 -19.11594 -19.11494 -19.11165 -19.10856 -6.84978 -1.19126 -1.14927 -1.14530 -1.01783 -1.01188 -1.00467 -0.99869 -0.99792 -0.98564 -0.57133 -0.53679 -0.52508 -0.52319 -0.51873 -0.51811 -0.51205 -0.49328 -0.48869 -0.43435 -0.42121 -0.41304 -0.40824 -0.40339 -0.40006 -0.39689 -0.38818 -0.38151 -0.37626 -0.36337 -0.35050 -0.32266 -0.31807 -0.31638 -0.31514 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07803 0.07963 0.09172 0.09983 0.11481 0.13147 0.13880 0.14269 0.15194 0.15198 0.15895 0.16718 0.17851 0.18668 0.18992 0.20038 0.20395 0.20788 0.21955 0.22963 0.23649 0.24121 0.24545 0.25310 0.25968 0.26106 0.26932 0.27124 0.27472 0.27779 0.28333 0.29001 0.29262 0.30233 0.31095 0.31924 0.32462 0.34337 0.36302 0.37296 0.38087 0.40009 0.40683 0.43600 0.44332 0.46391 0.47581 0.49029 0.50070 0.50946 0.52204 0.52798 0.53285 0.54125 0.55570 0.56754 0.58181 0.58517 0.59248 0.62858 0.63335 0.65181 0.66480 0.68577 0.69367 0.76429 0.94100 0.96440 0.96948 0.98288 0.98955 1.00362 1.02132 1.02518 1.03527 1.04992 1.05722 1.06584 1.07225 1.08659 1.09826 1.10396 1.12497 1.13248 1.15177 1.18728 1.24443 1.24700 1.26837 1.27976 1.29687 1.30666 1.34305 1.34637 1.35658 1.36029 1.36342 1.37381 1.38800 1.39340 1.40449 1.41956 1.42307 1.43188 1.43265 1.45210 1.45285 1.47229 1.48264 1.48447 1.50150 1.51537 1.52148 1.54633 1.57022 1.58297 1.62566 1.64507 1.65133 1.70309 1.71662 1.73708 1.77010 1.79566 1.81968 1.82524 1.97437 2.03206 2.04045 2.06432 2.10854 2.15466 2.20777 2.22777 2.24878 2.28960 2.29930 2.31768 2.36946 2.37951 2.38915 2.43354 2.48679 2.57835 2.64064 2.68910 2.69406 2.71552 2.72128 2.73135 2.74400 2.76693 2.79695 2.81872 3.06962 3.09255 3.09728 3.11856 3.13374 3.13773 3.14479 3.14764 3.15024 3.16323 3.18557 3.20822 3.22977 3.31805 3.33266 3.35134 3.38721 3.39394 3.52684 3.66794 3.72623 3.72985 3.75844 3.79203 3.80628 3.81078 3.81596 3.83694 3.84415 3.85226 3.87108 3.89496 3.91637 3.92187 3.93803 3.94443 3.95618 3.95813 3.97722 4.10010 4.21882 4.23850 4.35671 4.65135 4.66065 5.02334 5.02733 5.04414 5.05906 5.08274 5.09667 5.32187 5.36439 5.38147 5.42740 5.46004 5.48790 5.57419 5.67846 5.68241 5.70295 5.74591 5.77107 6.31048 6.32722 6.34240 6.38821 6.42511 6.45050 6.47275 6.61169 6.64101 14.54670 49.89212 49.90724 49.91864 49.93405 49.95062 49.97421 66.83111 66.84952 66.85479 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 1.053077 -0.493892 -0.517993 -0.448669 -0.855877 0.341407 0.371027 0.411123 0.389174 -0.733282 0.326080 -0.811110 0.404855 0.374405 0.403924 -0.735479 0.314592 -0.780977 0.395293 -0.731467 0.323789 -1.00000 1.7999 4.5251 -4.2827 6.4852 -98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925 -15.7210 6.9918 8.7291 -3.6050 -2.7509 -9.8925 24.5478 57.5337 -5.0848 9.3089 -5.7749 -16.6220 32.9420 19.9178 -19.3572 -1.0238 -1535.3546 -928.7690 -521.3574 21.9673 13.6747 -75.9881 -97.4139 -22.8574 0.4910 -355.4590 -305.8521 -228.0950 -18.9973 19.7483 -16.6826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1483546 RMSD=1.655e-09 Dipole=-0.8148468,1.4649501,1.9235355 Quadrupole=-12.4015945,4.024446,8.3771485,1.1204323,-1.5895724,6.6685108 PG=C01 [X(B1F3H11O6)] 0 -1.6461950373 -0.1701430777 0.0446712012 0 -1.5688352774 -1.5951129195 0.1898744509 0 -1.0782662863 0.1640161138 -1.2205804846 0 -3.0148407671 0.1881791935 0.044814483 0 -0.9011419171 0.5198660829 1.0736644814 0 -1.410891443 0.6140095959 1.8869011891 0 2.2066866827 0.0977360587 1.0614205572 0 -0.0063360415 1.9940068001 0.5359833672 0 1.4027593375 -1.9481705005 0.7988356901 0 1.4457660661 -0.879182136 -1.9924213609 0 0.5689756979 -0.4740146681 -1.8916532706 0 2.7595422677 1.0895341529 -0.4418267378 0 2.0373026833 1.7315106438 -0.2787999525 0 1.4351799774 -1.5866355319 -1.3146305105 0 2.3658704292 0.4310025559 -1.0515217609 0 0.5537588144 2.7218538051 0.1899471217 0 0.763509168 3.2628040781 0.9611285689 0 1.690966813 -0.4029260388 1.7263728942 0 0.7751063235 -0.0911168699 1.5760953078 0 1.0989204297 -2.6553595622 0.1880153653 0 0.1398253297 -2.5100456964 0.1511258556 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:-1.6462,-.1701,.0447;-1.5688,-1.5951,.1899;-1.0783,.164,-1.2206;-3.0148,.1882,.0448;-.9011,.5199,1.0737;-1.4109,.614,1.8869;2.2067,.0977,1.0614;-.0063,1.994,.536;1.4028,-1.9482,.7988;1.4458,-.8792,-1.9924;.569,-.474,-1.8917;2.7595,1.0895,-.4418;2.0373,1.7315,-.2788;1.4352,-1.5866,-1.3146;2.3659,.431,-1.0515;.5538,2.7219,.1899;.7635,3.2628,.9611;1.691,-.4029,1.7264;.7751,-.0911,1.5761;1.0989,-2.6554,.188;.1398,-2.51,.1511; 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/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 670.7735362049 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) -0.0224129776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434436 0.000000 1.426558 2.307504 0.000000 1.414774 2.300458 2.313467 0.000000 1.445698 2.387475 2.328425 2.374083 0.000000 2.015955 2.790174 3.157464 2.479369 0.964397 0.000000 3.993775 4.228463 4.000355 5.320340 3.136390 3.746309 0.000000 2.759360 3.929755 2.753800 3.543072 1.806341 2.387917 2.961317 0.000000 3.609192 3.053827 3.833388 4.964648 3.387432 3.957939 2.213817 4.194687 0.000000 3.769974 3.789828 2.838087 5.018626 4.106847 5.043734 3.295348 4.093488 2.989264 0.000000 2.957815 3.187453 1.889663 4.127002 3.455742 4.402402 3.424856 3.509349 3.179160 0.971121 0.000000 4.608035 5.132371 4.023906 5.864534 4.002730 4.800168 1.883896 3.069897 3.550740 2.829522 3.057002 0.000000 4.158013 4.928520 3.612584 5.292518 3.454229 4.222453 2.119930 2.215679 3.886386 3.178385 3.101874 0.979970 0.000000 3.653632 3.359719 3.064480 4.980034 3.949646 4.815887 3.012963 4.280624 2.144411 0.979797 1.523545 3.110885 3.527831 0.000000 4.202343 4.596533 3.458604 5.496633 3.898421 4.788711 2.144978 3.254308 3.164154 1.857005 2.180300 0.979984 1.548024 2.237471 0.000000 3.636557 4.810572 3.345987 4.378981 2.783243 3.344026 3.221433 0.981432 4.785465 4.304169 3.814036 2.815863 1.844290 4.647982 3.173798 0.000000 4.293215 5.443714 4.213606 4.956700 3.210520 3.549815 3.480011 1.543780 5.252546 5.132736 4.705318 3.267344 2.346238 5.398823 3.825889 0.965061 0.000000 3.744190 3.795846 4.083456 5.032064 2.827826 3.268249 0.979179 3.169093 1.825149 3.757176 3.788671 2.840842 2.948981 3.273270 2.977857 3.663072 3.857895 0.000000 2.866043 3.110896 3.364740 4.097136 1.853522 2.317842 1.532964 2.457687 2.108727 3.715527 3.494908 3.066583 2.890631 3.320929 3.115688 3.143757 3.409854 0.979086 0.000000 3.705740 2.870722 3.830557 5.002924 3.855734 4.458043 3.093464 4.791584 0.982617 2.833622 3.060086 4.144707 4.510333 1.874350 3.559107 5.404778 5.977865 2.791150 2.933762 0.000000 2.945564 1.938588 3.242828 4.152546 3.333925 3.895813 3.449794 4.522827 1.526510 2.993325 2.915911 4.491268 4.666482 2.163116 3.879614 5.248392 5.862668 3.054079 2.878426 0.970742 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:1.6901,.1327,.0549;1.8115,-1.2621,-.2572;1.019,.2351,1.3096;2.9967,.659,.1866;.9126,.8431,-.9355;1.4458,1.0998,-1.697;-2.1074,.032,-1.1778;-.1975,2.1151,-.2932;-1.0513,-1.9121,-1.0983;-1.3787,-1.2061,1.7879;-.56,-.6838,1.7925;-2.8636,.7546,.3891;-2.2264,1.4981,.3489;-1.2391,-1.8184,1.0358;-2.4168,.0818,.9442;-.8668,2.7183,.096;-1.1076,3.3184,-.6204;-1.4962,-.3142,-1.86;-.6391,.0905,-1.6146;-.687,-2.6443,-.5536;.2409,-2.3841,-.4368; 0.9646970 0.7105270 0.5727037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 286 RedAO= T EigKep= 2.33D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.148354601378 -783.148354601 1 7.806517946377e+02 -3.213960410023e+03 9.794007447792e+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. PT1068.700S Wed Jun 28 09:15:39 2023 -24.64050 -24.63673 -24.63472 -19.12161 -19.11787 -19.11594 -19.11494 -19.11165 -19.10856 -6.84978 -1.19126 -1.14927 -1.14530 -1.01783 -1.01188 -1.00467 -0.99869 -0.99792 -0.98564 -0.57133 -0.53679 -0.52508 -0.52319 -0.51873 -0.51811 -0.51205 -0.49328 -0.48869 -0.43435 -0.42121 -0.41304 -0.40824 -0.40339 -0.40006 -0.39689 -0.38818 -0.38151 -0.37626 -0.36337 -0.35050 -0.32266 -0.31807 -0.31638 -0.31514 -0.31203 -0.30759 -0.00091 0.02936 0.02982 0.03535 0.07803 0.07963 0.09172 0.09983 0.11481 0.13147 0.13880 0.14269 0.15194 0.15198 0.15895 0.16718 0.17851 0.18668 0.18992 0.20038 0.20395 0.20788 0.21955 0.22963 0.23649 0.24121 0.24545 0.25310 0.25968 0.26106 0.26932 0.27124 0.27472 0.27779 0.28333 0.29001 0.29262 0.30233 0.31095 0.31924 0.32462 0.34337 0.36302 0.37296 0.38087 0.40009 0.40683 0.43600 0.44332 0.46391 0.47581 0.49029 0.50070 0.50946 0.52204 0.52798 0.53285 0.54125 0.55570 0.56754 0.58181 0.58517 0.59248 0.62858 0.63335 0.65181 0.66480 0.68577 0.69367 0.76429 0.94100 0.96440 0.96948 0.98288 0.98955 1.00362 1.02132 1.02518 1.03527 1.04992 1.05722 1.06584 1.07225 1.08659 1.09826 1.10396 1.12497 1.13248 1.15177 1.18728 1.24443 1.24700 1.26837 1.27976 1.29687 1.30666 1.34305 1.34637 1.35658 1.36029 1.36342 1.37381 1.38800 1.39340 1.40449 1.41956 1.42307 1.43188 1.43265 1.45210 1.45285 1.47229 1.48264 1.48447 1.50150 1.51537 1.52148 1.54633 1.57022 1.58297 1.62566 1.64507 1.65133 1.70309 1.71662 1.73708 1.77010 1.79566 1.81968 1.82524 1.97437 2.03206 2.04045 2.06432 2.10854 2.15466 2.20777 2.22777 2.24878 2.28960 2.29930 2.31768 2.36946 2.37951 2.38915 2.43354 2.48679 2.57835 2.64064 2.68910 2.69406 2.71552 2.72128 2.73135 2.74400 2.76693 2.79695 2.81872 3.06962 3.09255 3.09728 3.11856 3.13374 3.13773 3.14479 3.14764 3.15024 3.16323 3.18557 3.20822 3.22977 3.31805 3.33266 3.35134 3.38721 3.39394 3.52684 3.66794 3.72623 3.72985 3.75844 3.79203 3.80628 3.81078 3.81596 3.83694 3.84415 3.85226 3.87108 3.89496 3.91637 3.92187 3.93803 3.94443 3.95618 3.95813 3.97722 4.10010 4.21882 4.23850 4.35671 4.65135 4.66065 5.02334 5.02733 5.04414 5.05906 5.08274 5.09667 5.32187 5.36439 5.38147 5.42740 5.46004 5.48790 5.57419 5.67846 5.68241 5.70295 5.74591 5.77107 6.31048 6.32722 6.34240 6.38821 6.42511 6.45050 6.47275 6.61169 6.64101 14.54670 49.89212 49.90724 49.91864 49.93405 49.95062 49.97421 66.83111 66.84952 66.85479 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 1.053077 -0.493892 -0.517993 -0.448669 -0.855877 0.341407 0.371027 0.411123 0.389174 -0.733282 0.326080 -0.811110 0.404855 0.374405 0.403924 -0.735479 0.314592 -0.780977 0.395293 -0.731467 0.323789 -1.00000 1.7999 4.5251 -4.2827 6.4852 -98.7302 -76.0173 -74.2800 -3.6050 -2.7509 -9.8925 -15.7210 6.9918 8.7291 -3.6050 -2.7509 -9.8925 24.5478 57.5337 -5.0848 9.3089 -5.7749 -16.6220 32.9420 19.9178 -19.3572 -1.0238 -1535.3546 -928.7690 -521.3574 21.9673 13.6747 -75.9881 -97.4139 -22.8574 0.4910 -355.4590 -305.8521 -228.0950 -18.9973 19.7483 -16.6826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1483546 RMSD=1.655e-09 Dipole=-0.8148468,1.4649501,1.9235355 Quadrupole=-12.4015945,4.024446,8.3771485,1.1204323,-1.5895724,6.6685108 PG=C01 [X(B1F3H11O6)] 0 -1.6461950373 -0.1701430777 0.0446712012 0 -1.5688352774 -1.5951129195 0.1898744509 0 -1.0782662863 0.1640161138 -1.2205804846 0 -3.0148407671 0.1881791935 0.044814483 0 -0.9011419171 0.5198660829 1.0736644814 0 -1.410891443 0.6140095959 1.8869011891 0 2.2066866827 0.0977360587 1.0614205572 0 -0.0063360415 1.9940068001 0.5359833672 0 1.4027593375 -1.9481705005 0.7988356901 0 1.4457660661 -0.879182136 -1.9924213609 0 0.5689756979 -0.4740146681 -1.8916532706 0 2.7595422677 1.0895341529 -0.4418267378 0 2.0373026833 1.7315106438 -0.2787999525 0 1.4351799774 -1.5866355319 -1.3146305105 0 2.3658704292 0.4310025559 -1.0515217609 0 0.5537588144 2.7218538051 0.1899471217 0 0.763509168 3.2628040781 0.9611285689 0 1.690966813 -0.4029260388 1.7263728942 0 0.7751063235 -0.0911168699 1.5760953078 0 1.0989204297 -2.6553595622 0.1880153653 0 0.1398253297 -2.5100456964 0.1511258556 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:-1.6462,-.1701,.0447;-1.5688,-1.5951,.1899;-1.0783,.164,-1.2206;-3.0148,.1882,.0448;-.9011,.5199,1.0737;-1.4109,.614,1.8869;2.2067,.0977,1.0614;-.0063,1.994,.536;1.4028,-1.9482,.7988;1.4458,-.8792,-1.9924;.569,-.474,-1.8917;2.7595,1.0895,-.4418;2.0373,1.7315,-.2788;1.4352,-1.5866,-1.3146;2.3659,.431,-1.0515;.5538,2.7219,.1899;.7635,3.2628,.9611;1.691,-.4029,1.7264;.7751,-.0911,1.5761;1.0989,-2.6554,.188;.1398,-2.51,.1511; 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/ CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 670.7735362049 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) -0.0224129776 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434436 0.000000 1.426558 2.307504 0.000000 1.414774 2.300458 2.313467 0.000000 1.445698 2.387475 2.328425 2.374083 0.000000 2.015955 2.790174 3.157464 2.479369 0.964397 0.000000 3.993775 4.228463 4.000355 5.320340 3.136390 3.746309 0.000000 2.759360 3.929755 2.753800 3.543072 1.806341 2.387917 2.961317 0.000000 3.609192 3.053827 3.833388 4.964648 3.387432 3.957939 2.213817 4.194687 0.000000 3.769974 3.789828 2.838087 5.018626 4.106847 5.043734 3.295348 4.093488 2.989264 0.000000 2.957815 3.187453 1.889663 4.127002 3.455742 4.402402 3.424856 3.509349 3.179160 0.971121 0.000000 4.608035 5.132371 4.023906 5.864534 4.002730 4.800168 1.883896 3.069897 3.550740 2.829522 3.057002 0.000000 4.158013 4.928520 3.612584 5.292518 3.454229 4.222453 2.119930 2.215679 3.886386 3.178385 3.101874 0.979970 0.000000 3.653632 3.359719 3.064480 4.980034 3.949646 4.815887 3.012963 4.280624 2.144411 0.979797 1.523545 3.110885 3.527831 0.000000 4.202343 4.596533 3.458604 5.496633 3.898421 4.788711 2.144978 3.254308 3.164154 1.857005 2.180300 0.979984 1.548024 2.237471 0.000000 3.636557 4.810572 3.345987 4.378981 2.783243 3.344026 3.221433 0.981432 4.785465 4.304169 3.814036 2.815863 1.844290 4.647982 3.173798 0.000000 4.293215 5.443714 4.213606 4.956700 3.210520 3.549815 3.480011 1.543780 5.252546 5.132736 4.705318 3.267344 2.346238 5.398823 3.825889 0.965061 0.000000 3.744190 3.795846 4.083456 5.032064 2.827826 3.268249 0.979179 3.169093 1.825149 3.757176 3.788671 2.840842 2.948981 3.273270 2.977857 3.663072 3.857895 0.000000 2.866043 3.110896 3.364740 4.097136 1.853522 2.317842 1.532964 2.457687 2.108727 3.715527 3.494908 3.066583 2.890631 3.320929 3.115688 3.143757 3.409854 0.979086 0.000000 3.705740 2.870722 3.830557 5.002924 3.855734 4.458043 3.093464 4.791584 0.982617 2.833622 3.060086 4.144707 4.510333 1.874350 3.559107 5.404778 5.977865 2.791150 2.933762 0.000000 2.945564 1.938588 3.242828 4.152546 3.333925 3.895813 3.449794 4.522827 1.526510 2.993325 2.915911 4.491268 4.666482 2.163116 3.879614 5.248392 5.862668 3.054079 2.878426 0.970742 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:1.6901,.1327,.0549;1.8115,-1.2621,-.2572;1.019,.2351,1.3096;2.9967,.659,.1866;.9126,.8431,-.9355;1.4458,1.0998,-1.697;-2.1074,.032,-1.1778;-.1975,2.1151,-.2932;-1.0513,-1.9121,-1.0983;-1.3787,-1.2061,1.7879;-.56,-.6838,1.7925;-2.8636,.7546,.3891;-2.2264,1.4981,.3489;-1.2391,-1.8184,1.0358;-2.4168,.0818,.9442;-.8668,2.7183,.096;-1.1076,3.3184,-.6204;-1.4962,-.3142,-1.86;-.6391,.0905,-1.6146;-.687,-2.6443,-.5536;.2409,-2.3841,-.4368; 0.9646970 0.7105270 0.5727037 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 489 RedAO= T EigKep= 5.55D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 543 543 543 543 543 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.152609147039 -783.185652270109 -0.033043123070 -783.185816049020 -0.000163778911 -783.185969475385 -0.000153426366 -783.185978220807 -0.000008745422 -783.185979098728 -0.000000877921 -783.185979120069 -0.000000021341 -783.185979131291 -0.000000011223 -783.185979131334 -0.000000000043 -783.185979131 9 7.805391266781e+02 -3.214285624868e+03 9.798010030543e+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. PT1318.700S Wed Jun 28 09:18:45 2023 -24.63861 -24.63481 -24.63289 -19.12128 -19.11591 -19.11552 -19.11456 -19.11119 -19.10825 -6.83962 -1.18754 -1.14632 -1.14235 -1.01628 -1.01036 -1.00296 -0.99685 -0.99633 -0.98412 -0.56797 -0.53493 -0.52322 -0.52145 -0.51719 -0.51661 -0.50976 -0.49046 -0.48582 -0.43319 -0.42042 -0.41210 -0.40804 -0.40303 -0.39960 -0.39634 -0.38793 -0.38094 -0.37556 -0.36252 -0.34939 -0.32268 -0.31798 -0.31619 -0.31511 -0.31197 -0.30762 -0.00148 0.02880 0.02898 0.03483 0.07615 0.07838 0.08982 0.09819 0.11177 0.12834 0.13580 0.13965 0.14723 0.14923 0.15629 0.16139 0.17186 0.18120 0.18510 0.19317 0.19994 0.20449 0.21773 0.22064 0.23011 0.23472 0.23912 0.24533 0.24936 0.25473 0.25703 0.26484 0.26776 0.27094 0.27284 0.27715 0.28293 0.28660 0.29499 0.30309 0.31825 0.32607 0.35492 0.35617 0.37090 0.38264 0.39611 0.40545 0.41648 0.42640 0.43887 0.44099 0.46240 0.47004 0.47567 0.48516 0.49603 0.50262 0.51679 0.52561 0.53049 0.54218 0.55303 0.56153 0.56681 0.58111 0.58711 0.60050 0.60358 0.61629 0.63190 0.63930 0.65046 0.65813 0.67008 0.68101 0.69425 0.71841 0.72778 0.74533 0.75847 0.75919 0.76688 0.79643 0.80300 0.80814 0.81498 0.84968 0.87541 0.88209 0.88838 0.90810 0.91895 0.92989 0.93545 0.94683 0.96473 0.97722 0.98320 0.99137 0.99963 1.01049 1.01088 1.02168 1.02413 1.03127 1.04174 1.04750 1.06245 1.06357 1.07136 1.08129 1.09404 1.10668 1.12251 1.13331 1.13838 1.15108 1.15608 1.16323 1.17624 1.18487 1.19687 1.20014 1.20319 1.21634 1.22727 1.26064 1.26614 1.28022 1.28501 1.29405 1.30269 1.31696 1.32885 1.34036 1.34719 1.35251 1.35984 1.36566 1.37234 1.38941 1.40053 1.40771 1.43071 1.43405 1.44753 1.46186 1.46474 1.47964 1.48793 1.49847 1.52726 1.54317 1.55923 1.56374 1.57570 1.59558 1.59797 1.62530 1.63374 1.65295 1.67090 1.69009 1.71557 1.72949 1.73865 1.74565 1.76304 1.78271 1.79770 1.80304 1.84812 1.89842 1.94131 1.96500 1.97401 1.99758 2.01200 2.04012 2.06555 2.08364 2.16036 2.16620 2.18464 2.21240 2.21714 2.22187 2.25601 2.27093 2.30888 2.31337 2.33260 2.41607 2.51106 2.53205 2.58662 2.67195 2.69808 2.71236 2.74188 2.75789 2.77530 2.77778 2.78860 2.81846 2.85230 2.86702 2.87417 2.90328 2.93138 3.00064 3.08687 3.13941 3.14648 3.20029 3.20344 3.21691 3.22871 3.25477 3.28072 3.28884 3.31489 3.33061 3.33380 3.35468 3.37219 3.37515 3.42956 3.44636 3.45323 3.47490 3.48316 3.48704 3.50794 3.51983 3.56290 3.57019 3.58337 3.58769 3.59686 3.62448 3.64033 3.79961 3.83724 3.90702 3.93132 3.93633 3.95221 4.00453 4.06983 4.09660 4.10949 4.12311 4.15820 4.16562 4.17379 4.17841 4.20430 4.22460 4.23689 4.27749 4.32646 4.35234 4.36867 4.37340 4.41865 4.63341 4.65190 4.66648 4.66731 4.68254 4.69794 4.70766 4.71774 4.73378 4.75140 4.75614 4.75904 4.77926 4.80081 4.81970 4.84263 4.86708 4.88764 4.90041 4.90275 4.91558 4.93204 4.95173 4.97725 5.01653 5.02050 5.02485 5.03710 5.04445 5.05487 5.08378 5.10686 5.14612 5.15027 5.17092 5.19903 5.20096 5.21923 5.23998 5.24598 5.25525 5.27328 5.28740 5.30518 5.31414 5.33484 5.34691 5.35977 5.36628 5.37405 5.39175 5.40529 5.42111 5.42870 5.45250 5.46601 5.47605 5.49022 5.53897 5.57101 5.60002 5.60500 5.61511 5.62023 5.63006 5.64268 5.64307 5.67744 5.69404 5.72899 5.76164 5.79463 5.80465 5.82245 5.86213 5.88682 5.90225 5.91374 5.97860 6.10393 6.42179 6.45083 6.49298 6.50615 6.54211 6.58026 6.65419 6.65940 6.66130 6.66417 6.67795 6.71494 6.72377 6.75286 6.79834 6.86050 6.87676 6.90328 6.94278 6.97146 6.97715 7.00552 7.01251 7.02226 7.02987 7.07105 7.08499 7.09105 7.10617 7.11664 7.13575 7.15330 7.22856 7.33937 7.36483 7.39427 7.41959 7.43427 7.65415 8.04946 8.07183 14.36740 14.37240 14.37856 14.38240 14.38659 14.38691 14.39182 14.39509 14.40039 14.41291 14.43697 14.44695 14.45702 14.46024 14.47272 14.49942 14.53710 14.57841 14.66155 14.68756 14.69582 14.70773 14.71194 14.73447 14.99821 15.07801 15.08689 15.09536 15.09894 15.10166 15.99382 19.34275 19.35124 19.36662 19.37120 19.37929 19.40077 19.40824 19.41328 19.44188 19.46620 19.52148 19.56815 19.58588 19.63099 19.65221 50.02580 50.04296 50.05601 50.06762 50.07383 50.19113 66.99142 67.06459 67.07436 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 1.339700 -0.523461 -0.505534 -0.596264 -0.955568 0.307772 0.388900 0.469140 0.410387 -0.754614 0.345095 -0.879509 0.445205 0.383006 0.427890 -0.778107 0.292883 -0.846949 0.459366 -0.770755 0.341417 -1.00000 1.5159 4.3471 -4.1373 6.1897 -97.2692 -75.1732 -73.5056 -3.3509 -2.7169 -9.5145 -15.2865 6.8095 8.4770 -3.3509 -2.7169 -9.5145 20.8084 55.0103 -5.0253 7.9449 -6.0214 -16.2165 31.4622 19.2601 -18.4750 -1.0595 -1514.4139 -916.6762 -514.4948 20.2961 13.1330 -73.1955 -93.6508 -22.0810 0.2927 -352.3432 -302.2666 -226.6537 -18.9002 19.0812 -14.7617 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-043 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF7 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1859791 RMSD=7.264e-09 Dipole=-0.6991567,1.417513,1.8526117 Quadrupole=-12.0327418,3.9092056,8.1235362,0.9756613,-1.5823338,6.410817 PG=C01[X(B1F3H11O6)] 0 -1.6461950373 -0.1701430777 0.0446712012 0 -1.5688352774 -1.5951129195 0.1898744509 0 -1.0782662863 0.1640161138 -1.2205804846 0 -3.0148407671 0.1881791935 0.044814483 0 -0.9011419171 0.5198660829 1.0736644814 0 -1.410891443 0.6140095959 1.8869011891 0 2.2066866827 0.0977360587 1.0614205572 0 -0.0063360415 1.9940068001 0.5359833672 0 1.4027593375 -1.9481705005 0.7988356901 0 1.4457660661 -0.879182136 -1.9924213609 0 0.5689756979 -0.4740146681 -1.8916532706 0 2.7595422677 1.0895341529 -0.4418267378 0 2.0373026833 1.7315106438 -0.2787999525 0 1.4351799774 -1.5866355319 -1.3146305105 0 2.3658704292 0.4310025559 -1.0515217609 0 0.5537588144 2.7218538051 0.1899471217 0 0.763509168 3.2628040781 0.9611285689 0 1.690966813 -0.4029260388 1.7263728942 0 0.7751063235 -0.0911168699 1.5760953078 0 1.0989204297 -2.6553595622 0.1880153653 0 0.1398253297 -2.5100456964 0.1511258556