Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization acidity/ CONF20 gas 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 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:-.7538,.8438,-.2364;-1.2759,-.4041,.2076;-.2633,.6608,-1.5417;-1.7987,1.7877,-.2616;.3077,1.2906,.644;-.002,2.0191,1.1814;1.2543,-.1435,1.8633;-3.5801,-.4851,.6754;2.5675,-.65,-1.3077;.8167,-2.6309,.237;1.2882,-2.2771,-.5447;3.1899,.5565,-.0535;2.4211,1.1378,-.0927;-.0138,-2.1437,.2315;2.9869,.0236,.7397;-4.2927,.1564,.6408;-3.8321,.9278,.3022;1.9315,-.8081,2.0494;1.6209,-1.5766,1.532;2.0058,-1.2332,-1.8552;1.2246,-.6908,-2.0125; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141425/Gau-2812.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141425/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 8 14 21 17 6 7 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.4237 1.4064 1.4084 1.4496 2.3525 2.1493 2.0646 2.2785 0.9568 2.107 0.9669 0.9595 1.8482 0.9775 0.9791 0.9629 1.8534 1.8226 0.9646 0.977 1.8764 0.9601 0.9771 0.9639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 8 1 1 1 1 6 5 2 12 11 11 14 9 9 13 2 12 8 4 7 7 15 10 9 9 11 3 1 1 1 1 1 1 2 2 2 3 4 5 5 5 7 8 9 10 10 10 12 12 12 14 15 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 8 14 14 21 17 6 7 7 18 16 20 14 19 19 13 15 15 10 18 17 16 15 19 19 18 11 21 21 20 107.6588 108.7191 110.4483 109.2266 110.389 110.336 116.8329 119.8348 123.0286 123.2401 113.8738 109.8062 118.0712 109.7907 153.3643 134.209 164.3865 103.1754 98.2424 95.1881 95.5942 97.1756 101.3068 156.357 157.7263 101.1574 144.9453 87.4191 102.4771 99.0788 162.7936 99.5103 102.7817 96.9229 156.2436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 10 10 11 11 20 20 1 1 -1 -2 166.701 estimate D2E/DX2|estimate D2E/DX2 175.8929 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 4 4 5 5 2 4 5 2 3 5 2 2 3 3 4 4 1 14 1 8 1 1 1 6 5 5 2 20 20 12 12 14 14 19 19 11 19 11 14 9 13 12 12 8 7 15 9 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 7 7 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 15 15 16 18 18 20 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 14 14 21 17 7 7 18 18 16 12 12 20 20 20 20 20 20 14 14 19 19 15 15 18 18 17 19 19 21 21 8 14 8 14 8 14 21 21 21 17 17 17 6 7 6 7 6 7 16 16 10 10 20 16 18 18 15 19 17 13 15 11 21 9 21 9 21 2 2 18 18 18 18 7 19 4 10 10 3 3 -116.9021 56.9619 1.3118 175.1758 122.5069 -63.6291 -59.4875 -177.374 61.1408 -2.6877 114.531 -123.9516 -106.8184 20.0457 134.2367 -98.8992 13.4114 140.2755 -0.3098 -173.9603 20.0399 -166.4924 -28.081 7.999 89.6025 -143.526 22.8738 -75.8574 2.4241 -36.605 65.5693 -58.0017 41.3982 100.7109 -2.63 5.1367 -98.2042 -54.3805 45.3549 58.8354 -45.3116 -71.2878 25.9142 -24.6982 77.5302 -6.4163 28.4985 -60.8514 -38.684 62.7485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 651.7052951587 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= 2.45D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 37 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00098 0.00183 0.00233 0.00384 0.00697 0.00762 0.00867 0.00975 0.01063 0.01252 0.01420 0.01598 0.02087 0.02736 0.03054 0.03306 0.03746 0.03967 0.04444 0.04682 0.05034 0.05189 0.05686 0.06460 0.06811 0.07652 0.08079 0.08328 0.09228 0.09745 0.09882 0.10626 0.12252 0.13033 0.13813 0.14345 0.14491 0.15409 0.16953 0.17410 0.19405 0.35598 0.37246 0.42706 0.43927 0.48003 0.48844 0.50121 0.50594 0.51385 0.51882 0.53519 0.53746 0.54582 0.55799 0.56436 -3.94460572e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.71557 2.67464 2.68656 2.74905 4.11959 3.70634 3.66923 3.83709 1.81370 3.82095 1.83679 1.82449 3.56561 1.84998 1.85126 1.83148 3.57477 3.54644 1.83844 1.84544 3.69442 1.82760 1.84930 1.83216 1.87394 1.89218 1.92611 1.91616 1.93130 1.92314 1.99254 2.10604 2.18218 2.17527 1.99553 1.91018 2.03304 1.99911 2.70777 2.36222 2.80860 1.79963 1.75650 1.65415 1.65668 1.74086 1.75623 2.76694 2.60714 1.75511 2.56379 1.48793 1.78724 1.75676 2.78587 1.76033 1.78713 1.68658 2.72266 2.85836 3.05942 -2.10836 0.96213 -0.03920 3.03129 2.06851 -1.14418 -1.04122 -3.09483 1.06180 0.00363 2.04586 -2.10592 -1.99559 0.30675 2.21596 -1.76489 0.09352 2.39586 0.05412 -3.01277 0.46496 -2.75588 -0.42193 0.12624 1.61941 -2.40319 0.38155 -1.36180 0.02121 -0.53544 1.23931 -0.98577 0.74834 1.73400 -0.06153 0.07300 -1.72252 -1.05306 0.72901 1.03623 -0.78447 -1.30887 0.38299 -0.39342 1.38246 -0.11757 0.47471 -1.05120 -0.73971 1.05266 -0.00001 -0.00002 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 -0.00001 -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 -0.00001 -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 -0.00004 0.00008 -0.00014 0.00007 -0.00827 0.00261 -0.00128 0.00624 -0.00000 -0.00308 0.00007 0.00009 -0.00054 0.00003 0.00008 -0.00007 0.00207 -0.00124 0.00001 0.00000 0.00020 -0.00008 -0.00010 0.00005 -0.00005 0.00023 -0.00017 -0.00003 0.00005 -0.00002 -0.00004 0.00242 -0.00386 -0.00217 0.00027 -0.00004 -0.00004 0.00086 0.00167 0.00561 0.00099 -0.00013 -0.00081 -0.00020 -0.00086 -0.00002 0.00002 -0.00217 -0.00085 -0.00024 -0.00545 -0.00017 0.00014 0.00058 -0.00095 0.00005 0.00002 0.00087 0.00095 0.00060 0.00029 0.02104 0.00177 0.02110 0.00183 0.02111 0.00184 0.00161 0.00139 0.00140 -0.02049 -0.02044 -0.02040 -0.00203 -0.00086 -0.00189 -0.00072 -0.00187 -0.00070 -0.01352 0.00634 -0.00678 -0.02800 -0.00394 0.00981 0.00387 0.00464 -0.00341 -0.00396 0.00050 0.00049 0.00034 -0.00152 -0.00059 0.00082 0.00063 0.00106 0.00087 0.00630 0.00539 -0.00063 -0.00034 0.00182 0.00093 0.00089 0.00098 0.00197 -0.00192 -0.00189 0.00292 0.00319 0.00003 -0.00010 0.00013 -0.00009 0.00854 -0.00264 0.00120 -0.00644 -0.00000 0.00322 -0.00008 -0.00009 0.00035 -0.00002 -0.00009 0.00007 -0.00194 0.00124 -0.00001 -0.00001 -0.00024 0.00009 0.00010 -0.00005 0.00009 -0.00031 0.00017 0.00003 -0.00005 0.00007 0.00001 -0.00236 0.00367 0.00223 -0.00036 0.00007 -0.00003 -0.00067 -0.00165 -0.00587 -0.00079 0.00013 0.00074 0.00034 0.00084 -0.00003 -0.00001 0.00204 0.00089 0.00028 0.00566 0.00018 -0.00013 -0.00055 0.00085 -0.00014 -0.00006 -0.00087 -0.00103 -0.00057 -0.00028 -0.02130 -0.00192 -0.02138 -0.00200 -0.02139 -0.00201 -0.00150 -0.00120 -0.00127 0.02097 0.02091 0.02091 0.00193 0.00100 0.00174 0.00082 0.00169 0.00077 0.01343 -0.00664 0.00702 0.02843 0.00381 -0.01070 -0.00376 -0.00437 0.00320 0.00372 -0.00051 -0.00022 -0.00008 0.00128 0.00032 -0.00084 -0.00061 -0.00121 -0.00098 -0.00646 -0.00558 0.00083 0.00052 -0.00172 -0.00085 -0.00091 -0.00098 -0.00149 0.00176 0.00170 -0.00275 -0.00312 -0.00001 -0.00002 0.00001 -0.00002 0.00026 -0.00004 -0.00007 -0.00020 -0.00000 0.00014 -0.00001 -0.00001 -0.00019 0.00001 -0.00000 -0.00001 0.00013 0.00001 -0.00000 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00008 0.00008 -0.00015 0.00006 -0.00002 0.00003 -0.00007 0.00019 0.00003 -0.00025 0.00021 -0.00001 -0.00007 0.00014 -0.00001 -0.00005 0.00001 -0.00014 0.00003 0.00004 0.00023 0.00001 0.00002 0.00003 -0.00011 -0.00009 -0.00004 0.00001 -0.00009 0.00003 0.00001 -0.00027 -0.00014 -0.00028 -0.00015 -0.00029 -0.00016 0.00012 0.00016 0.00013 0.00049 0.00049 0.00052 -0.00012 0.00012 -0.00014 0.00010 -0.00017 0.00007 -0.00010 -0.00025 0.00024 0.00040 -0.00013 -0.00089 0.00011 0.00027 -0.00022 -0.00025 0.00001 0.00026 0.00026 -0.00024 -0.00026 -0.00001 0.00003 -0.00015 -0.00011 -0.00017 -0.00020 0.00020 0.00019 0.00010 0.00008 -0.00002 0.00000 0.00048 -0.00016 -0.00018 0.00017 0.00008 2.71556 2.67463 2.68656 2.74904 4.11986 3.70630 3.66915 3.83689 1.81369 3.82109 1.83679 1.82447 3.56542 1.84999 1.85126 1.83147 3.57490 3.54645 1.83844 1.84543 3.69438 1.82760 1.84929 1.83217 1.87396 1.89214 1.92610 1.91616 1.93131 1.92316 1.99262 2.10612 2.18203 2.17533 1.99551 1.91021 2.03297 1.99930 2.70779 2.36196 2.80881 1.79962 1.75643 1.65429 1.65667 1.74081 1.75624 2.76680 2.60717 1.75515 2.56402 1.48794 1.78726 1.75679 2.78576 1.76024 1.78709 1.68658 2.72257 2.85839 3.05944 -2.10864 0.96198 -0.03949 3.03113 2.06822 -1.14434 -1.04110 -3.09467 1.06193 0.00412 2.04635 -2.10540 -1.99570 0.30687 2.21582 -1.76479 0.09336 2.39593 0.05402 -3.01303 0.46520 -2.75547 -0.42206 0.12535 1.61952 -2.40292 0.38134 -1.36205 0.02122 -0.53518 1.23958 -0.98602 0.74808 1.73399 -0.06149 0.07285 -1.72263 -1.05323 0.72880 1.03643 -0.78428 -1.30877 0.38307 -0.39344 1.38246 -0.11710 0.47455 -1.05139 -0.73953 1.05273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000685 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.678637e-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 R22 R23 R24 1 1 1 1 2 2 3 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 8 14 21 17 6 7 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.437 1.4154 1.4217 1.4547 2.18 1.9613 1.9417 2.0305 0.9598 2.022 0.972 0.9655 1.8868 0.979 0.9796 0.9692 1.8917 1.8767 0.9729 0.9766 1.955 0.9671 0.9786 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 8 1 1 1 1 6 5 2 12 11 11 14 9 9 13 2 12 8 4 7 7 15 10 9 9 11 3 1 1 1 1 1 1 2 2 2 3 4 5 5 5 7 8 9 10 10 10 12 12 12 14 15 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 8 14 14 21 17 6 7 7 18 16 20 14 19 19 13 15 15 10 18 17 16 15 19 19 18 11 21 21 20 107.3689 108.414 110.3578 109.7878 110.6553 110.1879 114.1642 120.6673 125.0296 124.634 114.3352 109.4455 116.4847 114.5408 155.1437 135.3451 160.921 103.1112 100.6403 94.7756 94.9208 99.7441 100.6245 158.5341 149.3779 100.5603 146.8944 85.252 102.4014 100.6551 159.6187 100.8594 102.3952 96.6337 155.9969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 10 11 20 1 -1 163.7719 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 4 4 5 5 2 4 5 2 3 5 2 2 3 3 4 4 1 14 1 8 1 1 1 6 5 5 2 20 20 12 12 14 14 19 19 11 19 11 14 9 13 12 12 8 7 15 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 7 7 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 15 15 16 18 18 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 14 14 21 17 7 7 18 18 16 12 12 20 20 20 20 20 20 14 14 19 19 15 15 18 18 17 19 19 21 8 14 8 14 8 14 21 21 21 17 17 17 6 7 6 7 6 7 16 16 10 10 20 16 18 18 15 19 17 13 15 11 21 9 21 9 21 2 2 18 18 18 18 7 19 4 10 10 3 -120.8002 55.1258 -2.2461 173.6799 118.5171 -65.5569 -59.6575 -177.3209 60.8369 0.2083 117.219 -120.6602 -114.3386 17.5756 126.9652 -101.1206 5.3584 137.2727 3.1011 -172.619 26.6402 -157.9001 -24.1746 7.233 92.7853 -137.6927 21.8613 -78.0255 1.2153 -30.6786 71.0074 -56.4807 42.8768 99.3509 -3.5253 4.1828 -98.6934 -60.336 41.769 59.3714 -44.9469 -74.9928 21.9435 -22.5414 79.2092 -6.7364 27.1988 -60.2296 -42.382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206053212 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:-.7538,.8437,-.2364;-1.2759,-.4041,.2076;-.2633,.6608,-1.5417;-1.7987,1.7877,-.2616;.3077,1.2906,.644;-.002,2.0191,1.1814;1.2543,-.1435,1.8633;-3.5801,-.4851,.6754;2.5675,-.65,-1.3077;.8167,-2.6309,.237;1.2882,-2.277,-.5447;3.1899,.5565,-.0535;2.4211,1.1378,-.0927;-.0138,-2.1437,.2315;2.9868,.0236,.7397;-4.2927,.1564,.6408;-3.8321,.9278,.3022;1.9315,-.8081,2.0494;1.6209,-1.5766,1.532;2.0058,-1.2332,-1.8552;1.2246,-.6908,-2.0125; 0.000000 1.423680 0.000000 1.406362 2.284611 0.000000 1.408380 2.301604 2.294754 0.000000 1.449620 2.360145 2.345161 2.346051 0.000000 1.989153 2.905683 3.054257 2.316018 0.956774 0.000000 3.068486 3.034984 3.813644 4.191119 2.107035 2.592327 0.000000 3.253431 2.352515 4.150803 3.035876 4.274156 4.396494 4.989838 0.000000 3.796068 4.138710 3.128357 5.108878 3.561181 4.463442 3.469350 6.461634 0.000000 3.842354 3.055925 3.894305 5.158775 3.975301 4.815031 3.003851 4.912059 3.061966 0.000000 3.742209 3.263228 3.468757 5.111875 3.886219 4.806347 3.217360 5.329124 2.205985 0.979057 0.000000 3.958336 4.575415 3.761649 5.142482 3.054931 3.721897 2.812618 6.888261 1.848201 3.984442 3.447712 0.000000 3.191710 4.016923 3.087591 4.272899 2.243348 2.876024 2.613252 6.263978 2.166539 4.109230 3.626164 0.964605 0.000000 3.113061 2.149329 3.327413 4.345643 3.473889 4.269785 2.875991 3.958021 3.356170 0.962924 1.521692 4.199522 4.099036 0.000000 3.951946 4.317104 4.021758 5.197736 2.965248 3.620865 2.071746 6.586886 2.195785 3.465289 3.134958 0.976998 1.501510 3.736207 0.000000 3.710213 3.098827 4.610142 3.113715 4.738120 4.708684 5.688019 0.959485 7.177029 5.834249 6.202708 7.525366 6.824671 4.875120 7.281444 0.000000 3.126131 2.883845 4.025753 2.278515 4.169615 4.078373 5.427303 1.482908 6.784947 5.854870 6.099586 7.040718 6.269109 4.900784 6.892496 0.960142 0.000000 3.894082 3.720600 4.457650 5.098325 3.002742 3.533349 0.966864 5.689388 3.420511 2.801808 3.049774 2.805000 2.935074 2.978724 1.876350 6.454062 6.267718 0.000000 3.824210 3.394198 4.243130 5.121469 3.276328 3.960546 1.515874 5.382866 3.133530 1.853443 2.216776 3.086414 3.263142 2.164543 2.248138 6.226445 6.125308 0.977147 0.000000 3.814426 3.963894 2.972306 5.112722 3.936960 4.881635 3.947116 6.177806 0.977546 2.782949 1.822636 2.802055 2.983468 3.043394 3.045646 6.916076 6.588205 3.928444 3.426326 0.000000 3.069753 3.356150 2.064560 4.283562 3.438524 4.364512 3.914311 5.509250 1.517147 2.998447 2.162114 3.042253 2.908749 2.946222 3.345184 6.180483 5.791978 4.124593 3.674955 0.963948 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:-.9826,-.6954,.0468;-1.1837,.7132,.0958;-.4066,-1.0868,1.2686;-2.2335,-1.3257,-.0994;-.1105,-1.0443,-1.0574;-.62,-1.4539,-1.756;1.1213,.4636,-1.8628;-3.4067,1.4733,-.0253;2.6539,-.4587,1.1099;1.4091,2.2751,.5161;1.8061,1.5776,1.0768;2.8904,-1.272,-.5328;2.0002,-1.6396,-.5848;.482,2.0188,.4705;2.7982,-.4686,-1.0811;-4.2585,1.0395,-.108;-3.9984,.1153,-.0955;1.9384,.9783,-1.9105;1.8587,1.573,-1.1393;2.2852,.0142,1.8819;1.398,-.3556,1.9548; 1.1619345 0.5158051 0.4869815 -24.51176 -24.51172 -24.50884 -19.00193 -19.00181 -18.99917 -18.99773 -18.99465 -18.99309 -6.71992 -1.06785 -1.02402 -1.02127 -0.90482 -0.89439 -0.89188 -0.88891 -0.87957 -0.87554 -0.44513 -0.41196 -0.40769 -0.40637 -0.40434 -0.40179 -0.39536 -0.37125 -0.36659 -0.31345 -0.29549 -0.29117 -0.28870 -0.28364 -0.27838 -0.27160 -0.26747 -0.25706 -0.25101 -0.23839 -0.22621 -0.20182 -0.19726 -0.19625 -0.19470 -0.19172 -0.18724 0.09882 0.12725 0.13038 0.14050 0.18891 0.19471 0.20440 0.21355 0.22380 0.23606 0.23801 0.24875 0.26127 0.26621 0.26784 0.27680 0.27995 0.28662 0.28798 0.29298 0.30055 0.30139 0.31348 0.31853 0.32353 0.33334 0.34515 0.34871 0.36443 0.36459 0.37445 0.38035 0.38474 0.38832 0.39392 0.40205 0.41283 0.42266 0.42288 0.44090 0.45606 0.46018 0.47131 0.49726 0.50874 0.51658 0.53363 0.54268 0.55518 0.56234 0.57798 0.61207 0.61870 0.62580 0.63895 0.64371 0.65517 0.65839 0.67576 0.68378 0.68845 0.69329 0.70976 0.72214 0.72818 0.75626 0.76801 0.77568 0.79421 0.89721 1.06669 1.06827 1.07637 1.09585 1.10274 1.10687 1.11357 1.12030 1.13371 1.13837 1.14994 1.16329 1.16767 1.17202 1.17478 1.19743 1.20581 1.22112 1.24593 1.28427 1.35165 1.37037 1.38592 1.40465 1.40845 1.42788 1.44162 1.44613 1.45849 1.47555 1.47930 1.49113 1.50306 1.51148 1.51931 1.52701 1.55008 1.55586 1.56190 1.56960 1.58238 1.58825 1.59690 1.60472 1.62253 1.62348 1.64487 1.64857 1.68134 1.70822 1.72079 1.75327 1.76907 1.81850 1.84005 1.85827 1.88803 1.89412 1.91143 1.94528 2.11940 2.16680 2.17883 2.19095 2.20968 2.22267 2.25028 2.26802 2.27669 2.29513 2.35672 2.39434 2.41952 2.44739 2.47446 2.47982 2.54249 2.59504 2.71988 2.74152 2.77324 2.78510 2.79380 2.79754 2.81883 2.86153 2.88008 2.92435 3.17306 3.20913 3.24070 3.24316 3.24819 3.25767 3.25929 3.27214 3.27495 3.27838 3.28426 3.33206 3.35446 3.45775 3.48373 3.48504 3.49427 3.50673 3.64432 3.78906 3.79215 3.83910 3.84599 3.90670 3.92160 3.93162 3.94441 3.95314 3.96548 3.97492 3.99902 4.01549 4.02606 4.03970 4.04958 4.05224 4.05823 4.08754 4.10345 4.23628 4.36908 4.37525 4.48314 4.78171 4.79448 5.06154 5.13911 5.14000 5.17183 5.17943 5.20177 5.43159 5.48690 5.50219 5.52991 5.54900 5.60062 5.69956 5.73690 5.77645 5.79459 5.80561 5.83105 6.43673 6.45453 6.48518 6.51319 6.55926 6.59295 6.63658 6.71310 6.73987 14.70192 49.98526 50.02554 50.03735 50.04225 50.05182 50.07035 66.95754 66.97463 66.97719 1-A. -0.3388 -1.7893 -1.2289 2.1969 -111.9440 -76.5971 -73.7944 2.8684 1.4212 3.8599 -24.4988 10.8480 13.6508 2.8684 1.4212 3.8599 64.3876 -20.9537 -1.1710 -16.7582 -24.9124 5.1337 -31.9561 -14.4284 -3.3578 -4.5369 -2644.0468 -667.3672 -539.8680 250.7645 -17.8678 -35.7447 -10.3720 4.0073 32.9447 -510.5947 -482.1744 -191.0218 3.3330 7.8542 -10.1155 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; 0.000000 1.437020 0.000000 1.415359 2.298390 0.000000 1.421666 2.318799 2.320940 0.000000 1.454736 2.373977 2.360526 2.358989 0.000000 1.991742 2.968336 3.030413 2.307487 0.959767 0.000000 2.971209 2.932633 3.756176 4.087695 2.021960 2.573228 0.000000 3.063031 2.179995 4.013141 2.851986 4.055408 4.228992 4.662553 0.000000 3.710499 4.075336 3.024099 5.033772 3.498013 4.378340 3.501794 6.240796 0.000000 3.715195 2.885144 3.784471 5.026501 3.901072 4.785622 2.997982 4.627670 3.119968 0.000000 3.647835 3.138139 3.376770 5.021080 3.841409 4.787138 3.234974 5.085326 2.274340 0.979645 0.000000 3.807466 4.450130 3.644522 4.997081 2.887345 3.525094 2.768843 6.552275 1.886839 4.005228 3.497096 0.000000 2.977528 3.808971 2.952083 4.078111 2.004312 2.615215 2.460437 5.832195 2.195801 4.010468 3.582690 0.972863 0.000000 2.964265 1.961309 3.200594 4.185764 3.386147 4.225992 2.850462 3.675262 3.380800 0.969178 1.526355 4.167749 3.941063 0.000000 3.909575 4.284820 4.004760 5.160807 2.905112 3.557916 2.110029 6.346045 2.266617 3.544193 3.231272 0.976562 1.500155 3.790800 0.000000 3.512831 2.946005 4.465832 2.889323 4.508684 4.509110 5.356330 0.965478 6.949073 5.558238 5.965196 7.175043 6.382644 4.598048 7.033160 0.000000 2.919439 2.755628 3.865818 2.030499 3.934873 3.859503 5.104822 1.486517 6.531539 5.584005 5.858838 6.670534 5.817600 4.623705 6.634519 0.967126 0.000000 3.812534 3.611886 4.423211 5.008894 2.932510 3.516183 0.971989 5.359749 3.515812 2.829627 3.106181 2.839293 2.862777 2.988890 1.955003 6.123907 5.954382 0.000000 3.751935 3.280925 4.216112 5.042787 3.224890 3.961662 1.520192 5.076133 3.249635 1.891688 2.285288 3.138744 3.200839 2.196147 2.342473 5.926386 5.843658 0.978605 0.000000 3.723358 3.891379 2.854741 5.029176 3.877636 4.802723 3.963936 5.975483 0.978968 2.828443 1.876695 2.830180 2.981979 3.061121 3.113306 6.707484 6.353110 4.004517 3.525707 0.000000 2.982795 3.302946 1.941671 4.196717 3.388068 4.279481 3.919424 5.319066 1.518504 3.027768 2.209609 3.040336 2.876940 2.945426 3.411119 5.978080 5.559275 4.186778 3.763269 0.969537 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:-.94,-.6679,.0293;-1.1232,.7471,.2004;-.3418,-1.1626,1.2128;-2.2163,-1.2674,-.1518;-.0928,-.9327,-1.1232;-.6037,-1.3853,-1.798;1.0126,.617,-1.805;-3.1958,1.4042,.0416;2.6259,-.6039,1.0531;1.3112,2.2058,.7197;1.75,1.4882,1.2219;2.7487,-1.2454,-.717;1.8065,-1.4776,-.7872;.3922,1.9035,.6618;2.7614,-.3967,-1.1999;-4.0473,.9666,-.083;-3.7685,.041,-.1114;1.8071,1.1734,-1.8678;1.7515,1.7117,-1.0524;2.264,-.1975,1.8669;1.373,-.5772,1.9106; 1.1597029 0.5497935 0.5222700 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= 2.30D-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 -1.33274790e-01 -7.03954579e-01 -4.83478289e-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 0.002871212 0.001680011 0.001055526 -0.003279306 -0.008559315 0.002574062 0.005544392 -0.003329936 -0.006950757 -0.009116255 0.004730240 0.001638378 0.007555821 -0.001987573 0.002417044 -0.001115098 0.002222510 0.000818775 -0.003631291 0.003855369 -0.001605265 0.004983262 -0.003843544 0.000131308 0.002368858 0.001988802 0.000085791 0.002237084 -0.001877579 0.002490098 0.000973335 -0.000540098 -0.002775298 0.002790437 -0.001313838 -0.002132854 -0.004724631 0.003112676 0.000409492 -0.005377679 0.002853756 -0.000176096 0.000488923 -0.000811403 0.003112687 -0.005318097 -0.000590872 0.001417071 0.003672177 0.005408717 -0.002425918 0.003387816 -0.000066396 0.001168291 -0.000925664 -0.003007421 -0.000048437 0.001205405 -0.003721611 0.000095337 -0.004590700 0.003797505 -0.001299235 0.009116255 0.003396526 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.052023612651 -783.052089494306 -0.000065881655 -783.052090098980 -0.000000604675 -783.052090207436 -0.000000108455 -783.052090262914 -0.000000055478 -783.052090263523 -0.000000000609 -783.052090263652 -0.000000000129 -783.052090263675 -0.000000000023 -783.052090264 8 7.806919597634e+02 -3.194287013983e+03 9.694381732309e+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) PT11234.500S Wed Jun 28 08:58:16 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 1.117415 -0.527113 -0.474273 -0.489771 -0.891103 0.285973 0.335450 0.274189 0.381759 -0.698209 0.393970 -0.658741 0.309528 0.287397 0.352151 -0.555779 0.280379 -0.708369 0.387805 -0.692695 0.290039 -1.00000 -24.52269 -24.52201 -24.51859 -19.00526 -18.99726 -18.99471 -18.99354 -18.99281 -18.99001 -6.73508 -1.07493 -1.03327 -1.03003 -0.89916 -0.89097 -0.88403 -0.88337 -0.88092 -0.87009 -0.45483 -0.41567 -0.40554 -0.40005 -0.39799 -0.39679 -0.39288 -0.37577 -0.37112 -0.32395 -0.30464 -0.29560 -0.28753 -0.28388 -0.27806 -0.27419 -0.26267 -0.25905 -0.25228 -0.24745 -0.23356 -0.20316 -0.19832 -0.19163 -0.18931 -0.18795 -0.18195 0.09797 0.12995 0.13171 0.14043 0.19103 0.20061 0.20679 0.21611 0.22336 0.23849 0.24347 0.25315 0.26385 0.26795 0.27042 0.28197 0.28276 0.29196 0.29339 0.29712 0.30533 0.30620 0.32014 0.32316 0.32691 0.33600 0.34433 0.34704 0.36224 0.36437 0.37468 0.37796 0.37962 0.38748 0.39400 0.40256 0.41251 0.41634 0.42494 0.43873 0.44591 0.45679 0.47048 0.48895 0.50220 0.50762 0.53693 0.54939 0.55353 0.56185 0.58151 0.61362 0.61852 0.62384 0.63533 0.64175 0.65260 0.65884 0.67224 0.68277 0.68854 0.69656 0.70895 0.72465 0.73558 0.75426 0.76305 0.77783 0.78944 0.90459 1.06153 1.06758 1.06970 1.09487 1.11309 1.11966 1.12091 1.13282 1.14087 1.14363 1.15072 1.16405 1.17266 1.18107 1.18481 1.20635 1.20937 1.22837 1.23930 1.29144 1.35988 1.37147 1.38846 1.40335 1.42208 1.42711 1.43813 1.44699 1.45437 1.46849 1.48126 1.48933 1.50476 1.50894 1.52040 1.52621 1.54624 1.55184 1.55817 1.56650 1.57574 1.58524 1.60158 1.61298 1.62351 1.62799 1.65267 1.65686 1.67746 1.69386 1.70999 1.75590 1.77415 1.81194 1.84975 1.86200 1.90003 1.92134 1.93143 1.95393 2.12951 2.16913 2.18620 2.18872 2.20042 2.23137 2.27591 2.30993 2.31869 2.33962 2.34599 2.37848 2.39941 2.44118 2.46361 2.47388 2.50903 2.62768 2.69906 2.72502 2.76594 2.77521 2.78864 2.81808 2.82708 2.86740 2.88290 2.94229 3.16464 3.21644 3.24359 3.24573 3.24792 3.25948 3.26227 3.26327 3.27572 3.28377 3.28756 3.32278 3.34574 3.46185 3.48423 3.48962 3.49429 3.51126 3.63729 3.78458 3.79117 3.83696 3.84161 3.89980 3.91671 3.92306 3.93908 3.95187 3.96397 3.96731 3.98937 4.01818 4.02914 4.04124 4.04595 4.05128 4.05369 4.07489 4.09494 4.21583 4.34090 4.35162 4.46260 4.76702 4.78190 5.07127 5.14236 5.14715 5.17192 5.18469 5.20049 5.44112 5.48714 5.51749 5.52944 5.55116 5.60104 5.68150 5.72690 5.77275 5.78417 5.79797 5.82247 6.43587 6.45247 6.50163 6.50717 6.55979 6.60741 6.65666 6.72848 6.76044 14.67084 49.99238 50.02586 50.03074 50.04283 50.04843 50.06532 66.94738 66.96642 66.96890 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 1.160275 -0.540457 -0.476002 -0.492775 -0.919794 0.295301 0.341339 0.274496 0.365049 -0.686867 0.376719 -0.653212 0.333159 0.287466 0.326341 -0.564434 0.283940 -0.695702 0.372678 -0.674709 0.287190 -1.00000 -1.50309048e-01 -8.12518928e-01 -4.98649044e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3820 -2.0652 -1.2674 2.4531 -109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087 -22.5262 9.7154 12.8109 3.7963 1.1863 4.0087 66.0067 -20.6996 -1.6613 -18.6814 -20.2225 3.3749 -32.5623 -15.5384 -2.6055 -4.0366 -2386.6042 -655.8311 -550.4836 220.6269 -14.6016 -26.8123 -12.5727 0.3814 37.6174 -473.6777 -455.2020 -200.1704 3.5490 10.3385 -6.8509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0520903 3.475E-9 7.156E-6 -16.2706974,9.5435216,6.7271757,4.1844802,2.3135728,2.4326427 C01 [X(B1F3H11O6)] 0.1038624 0.9524277 0.1162965 0.000022966 -0.000022468 -0.000020021 0.000005756 0.000015088 0.000001973 -0.000003785 0.000007640 0.000014483 -0.000016157 0.000006367 -0.000002656 -0.000006921 -0.000000018 -0.000001470 0.000004981 0.000000301 -0.000000973 0.000000759 0.000002784 0.000001871 -0.000004183 -0.000003727 0.000002174 -0.000004260 -0.000004026 0.000010599 -0.000003115 0.000005986 0.000002545 0.000001616 0.000000495 0.000000947 0.000001309 -0.000000448 -0.000001003 0.000000601 -0.000001230 -0.000000763 -0.000006186 -0.000006617 -0.000000159 0.000002643 0.000000276 -0.000002017 -0.000000424 0.000004205 -0.000001409 0.000004649 0.000003609 -0.000001525 -0.000009236 0.000002437 -0.000001771 0.000010118 -0.000002801 0.000005696 -0.000002288 -0.000009625 -0.000010152 0.000001159 0.000001772 0.000003630 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization acidity/ CONF20 gas 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; Optimization acidity/ CONF20 gas 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/gas/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 3 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 8 14 21 17 6 7 18 16 12 20 11 14 19 20 13 15 18 17 19 21 1.437 1.4154 1.4217 1.4547 2.18 1.9613 1.9417 2.0305 0.9598 2.022 0.972 0.9655 1.8868 0.979 0.9796 0.9692 1.8917 1.8767 0.9729 0.9766 1.955 0.9671 0.9786 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 8 1 1 1 1 6 5 2 12 11 11 14 9 9 13 2 12 8 4 7 7 15 10 9 9 11 3 1 1 1 1 1 1 2 2 2 3 4 5 5 5 7 8 9 10 10 10 12 12 12 14 15 16 17 18 18 18 19 20 20 20 21 3 4 5 4 5 5 8 14 14 21 17 6 7 7 18 16 20 14 19 19 13 15 15 10 18 17 16 15 19 19 18 11 21 21 20 107.3689 108.414 110.3578 109.7878 110.6553 110.1879 114.1642 120.6673 125.0296 124.634 114.3352 109.4455 116.4847 114.5408 155.1437 135.3451 160.921 103.1112 100.6403 94.7756 94.9208 99.7441 100.6245 158.5341 149.3779 100.5603 146.8944 85.252 102.4014 100.6551 159.6187 100.8594 102.3952 96.6337 155.9969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 10 10 11 11 20 20 1 1 -1 -2 163.7719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2921 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 4 4 5 5 2 4 5 2 3 5 2 2 3 3 4 4 1 14 1 8 1 1 1 6 5 5 2 20 20 12 12 14 14 19 19 11 19 11 14 9 13 12 12 8 7 15 9 11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 5 7 7 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 15 15 16 18 18 20 20 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 8 8 14 14 21 17 7 7 18 18 16 12 12 20 20 20 20 20 20 14 14 19 19 15 15 18 18 17 19 19 21 21 8 14 8 14 8 14 21 21 21 17 17 17 6 7 6 7 6 7 16 16 10 10 20 16 18 18 15 19 17 13 15 11 21 9 21 9 21 2 2 18 18 18 18 7 19 4 10 10 3 3 -120.8002 55.1258 -2.2461 173.6799 118.5171 -65.5569 -59.6575 -177.3209 60.8369 0.2083 117.219 -120.6602 -114.3386 17.5756 126.9652 -101.1206 5.3584 137.2727 3.1011 -172.619 26.6402 -157.9001 -24.1746 7.233 92.7853 -137.6927 21.8613 -78.0255 1.2153 -30.6786 71.0074 -56.4807 42.8768 99.3509 -3.5253 4.1828 -98.6934 -60.336 41.769 59.3714 -44.9469 -74.9928 21.9435 -22.5414 79.2092 -6.7364 27.1988 -60.2296 -42.382 60.3127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00039 0.00062 0.00082 0.00089 0.00092 0.00103 0.00110 0.00142 0.00209 0.00226 0.00322 0.00385 0.00425 0.00471 0.00536 0.00613 0.00701 0.00753 0.00825 0.00996 0.01150 0.01260 0.01400 0.01443 0.01613 0.01710 0.02034 0.02822 0.03492 0.04446 0.04886 0.05092 0.05735 0.06086 0.06643 0.06787 0.07595 0.09218 0.09534 0.10177 0.11721 0.18872 0.22861 0.23861 0.35483 0.42911 0.44044 0.45368 0.46417 0.46876 0.47715 0.49050 0.49213 0.50468 0.51249 0.54620 Angle between quadratic step and forces= 72.47 degrees. 1 2 0.00065653 0.00000085 0.00000109 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.71557 2.67464 2.68656 2.74905 4.11959 3.70634 3.66923 3.83709 1.81370 3.82095 1.83679 1.82449 3.56561 1.84998 1.85126 1.83148 3.57477 3.54644 1.83844 1.84544 3.69442 1.82760 1.84930 1.83216 1.87394 1.89218 1.92611 1.91616 1.93130 1.92314 1.99254 2.10604 2.18218 2.17527 1.99553 1.91018 2.03304 1.99911 2.70777 2.36222 2.80860 1.79963 1.75650 1.65415 1.65668 1.74086 1.75623 2.76694 2.60714 1.75511 2.56379 1.48793 1.78724 1.75676 2.78587 1.76033 1.78713 1.68658 2.72266 2.85836 3.05942 -2.10836 0.96213 -0.03920 3.03129 2.06851 -1.14418 -1.04122 -3.09483 1.06180 0.00363 2.04586 -2.10592 -1.99559 0.30675 2.21596 -1.76489 0.09352 2.39586 0.05412 -3.01277 0.46496 -2.75588 -0.42193 0.12624 1.61941 -2.40319 0.38155 -1.36180 0.02121 -0.53544 1.23931 -0.98577 0.74834 1.73400 -0.06153 0.07300 -1.72252 -1.05306 0.72901 1.03623 -0.78447 -1.30887 0.38299 -0.39342 1.38246 -0.11757 0.47471 -1.05120 -0.73971 1.05266 -0.00001 -0.00002 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 -0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00007 0.00018 0.00000 0.00465 -0.00002 0.00007 -0.00304 -0.00001 -0.00019 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00041 -0.00016 0.00000 -0.00001 0.00028 0.00006 -0.00002 0.00001 0.00014 -0.00006 0.00000 -0.00006 0.00001 -0.00003 0.00031 0.00067 -0.00097 -0.00050 -0.00033 0.00008 0.00001 0.00015 0.00017 -0.00308 0.00021 -0.00005 0.00010 0.00017 -0.00001 0.00010 0.00001 -0.00052 -0.00018 0.00010 0.00310 0.00001 0.00007 -0.00012 -0.00022 -0.00035 -0.00006 0.00033 0.00007 0.00003 -0.00001 0.00036 0.00052 0.00033 0.00049 0.00026 0.00042 0.00085 0.00087 0.00094 -0.00009 0.00000 -0.00004 -0.00053 -0.00022 -0.00071 -0.00040 -0.00062 -0.00031 -0.00060 -0.00085 -0.00154 -0.00130 -0.00124 -0.00007 0.00045 0.00074 -0.00068 -0.00055 0.00008 0.00115 0.00116 -0.00126 -0.00101 0.00039 0.00042 0.00021 0.00024 0.00101 0.00115 0.00036 0.00036 0.00035 0.00036 -0.00005 0.00003 -0.00005 -0.00064 -0.00064 0.00079 0.00050 -0.00018 -0.00007 0.00018 0.00000 0.00465 -0.00002 0.00007 -0.00304 -0.00001 -0.00019 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00041 -0.00016 0.00000 -0.00001 0.00028 0.00006 -0.00002 0.00001 0.00014 -0.00006 0.00000 -0.00006 0.00001 -0.00003 0.00031 0.00067 -0.00097 -0.00050 -0.00033 0.00009 0.00001 0.00015 0.00017 -0.00308 0.00021 -0.00005 0.00010 0.00017 -0.00001 0.00010 0.00001 -0.00052 -0.00018 0.00010 0.00310 0.00001 0.00007 -0.00012 -0.00022 -0.00035 -0.00006 0.00033 0.00007 0.00003 -0.00001 0.00036 0.00052 0.00033 0.00049 0.00026 0.00042 0.00085 0.00088 0.00094 -0.00009 0.00000 -0.00004 -0.00053 -0.00022 -0.00071 -0.00040 -0.00062 -0.00031 -0.00060 -0.00085 -0.00154 -0.00130 -0.00124 -0.00007 0.00045 0.00074 -0.00068 -0.00055 0.00008 0.00115 0.00116 -0.00126 -0.00101 0.00039 0.00042 0.00021 0.00024 0.00101 0.00115 0.00036 0.00036 0.00035 0.00036 -0.00005 0.00003 -0.00005 -0.00064 -0.00064 0.00079 0.00050 2.71540 2.67457 2.68674 2.74906 4.12424 3.70631 3.66930 3.83404 1.81369 3.82076 1.83680 1.82444 3.56559 1.84999 1.85127 1.83147 3.57518 3.54628 1.83845 1.84542 3.69470 1.82766 1.84927 1.83217 1.87408 1.89212 1.92611 1.91610 1.93131 1.92312 1.99285 2.10671 2.18121 2.17477 1.99520 1.91027 2.03305 1.99926 2.70794 2.35913 2.80881 1.79958 1.75661 1.65431 1.65667 1.74096 1.75624 2.76643 2.60695 1.75521 2.56689 1.48794 1.78731 1.75664 2.78565 1.75998 1.78708 1.68690 2.72272 2.85839 3.05942 -2.10800 0.96265 -0.03887 3.03177 2.06877 -1.14377 -1.04037 -3.09396 1.06275 0.00354 2.04586 -2.10596 -1.99612 0.30653 2.21525 -1.76529 0.09290 2.39555 0.05352 -3.01362 0.46342 -2.75718 -0.42317 0.12617 1.61986 -2.40245 0.38087 -1.36236 0.02129 -0.53430 1.24047 -0.98703 0.74733 1.73439 -0.06111 0.07321 -1.72228 -1.05206 0.73015 1.03658 -0.78412 -1.30852 0.38335 -0.39347 1.38249 -0.11762 0.47406 -1.05184 -0.73892 1.05316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003755 0.000657 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.122098e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 661.1262197914 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) -0.0214290659 0.000000 1.437020 0.000000 1.415359 2.298390 0.000000 1.421666 2.318799 2.320940 0.000000 1.454736 2.373977 2.360526 2.358989 0.000000 1.991742 2.968336 3.030413 2.307487 0.959767 0.000000 2.971209 2.932633 3.756176 4.087695 2.021960 2.573228 0.000000 3.063031 2.179995 4.013141 2.851986 4.055408 4.228992 4.662553 0.000000 3.710499 4.075336 3.024099 5.033772 3.498013 4.378340 3.501794 6.240796 0.000000 3.715195 2.885144 3.784471 5.026501 3.901072 4.785622 2.997982 4.627670 3.119968 0.000000 3.647835 3.138139 3.376770 5.021080 3.841409 4.787138 3.234974 5.085326 2.274340 0.979645 0.000000 3.807466 4.450130 3.644522 4.997081 2.887345 3.525094 2.768843 6.552275 1.886839 4.005228 3.497096 0.000000 2.977528 3.808971 2.952083 4.078111 2.004312 2.615215 2.460437 5.832195 2.195801 4.010468 3.582690 0.972863 0.000000 2.964265 1.961309 3.200594 4.185764 3.386147 4.225992 2.850462 3.675262 3.380800 0.969178 1.526355 4.167749 3.941063 0.000000 3.909575 4.284820 4.004760 5.160807 2.905112 3.557916 2.110029 6.346045 2.266617 3.544193 3.231272 0.976562 1.500155 3.790800 0.000000 3.512831 2.946005 4.465832 2.889323 4.508684 4.509110 5.356330 0.965478 6.949073 5.558238 5.965196 7.175043 6.382644 4.598048 7.033160 0.000000 2.919439 2.755628 3.865818 2.030499 3.934873 3.859503 5.104822 1.486517 6.531539 5.584005 5.858838 6.670534 5.817600 4.623705 6.634519 0.967126 0.000000 3.812534 3.611886 4.423211 5.008894 2.932510 3.516183 0.971989 5.359749 3.515812 2.829627 3.106181 2.839293 2.862777 2.988890 1.955003 6.123907 5.954382 0.000000 3.751935 3.280925 4.216112 5.042787 3.224890 3.961662 1.520192 5.076133 3.249635 1.891688 2.285288 3.138744 3.200839 2.196147 2.342473 5.926386 5.843658 0.978605 0.000000 3.723358 3.891379 2.854741 5.029176 3.877636 4.802723 3.963936 5.975483 0.978968 2.828443 1.876695 2.830180 2.981979 3.061121 3.113306 6.707484 6.353110 4.004517 3.525707 0.000000 2.982795 3.302946 1.941671 4.196717 3.388068 4.279481 3.919424 5.319066 1.518504 3.027768 2.209609 3.040336 2.876940 2.945426 3.411119 5.978080 5.559275 4.186778 3.763269 0.969537 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:-.94,-.6679,.0293;-1.1232,.7471,.2004;-.3418,-1.1626,1.2128;-2.2163,-1.2674,-.1518;-.0928,-.9327,-1.1232;-.6037,-1.3853,-1.798;1.0126,.617,-1.805;-3.1958,1.4042,.0416;2.6259,-.6039,1.0531;1.3112,2.2058,.7197;1.75,1.4882,1.2219;2.7487,-1.2454,-.717;1.8065,-1.4776,-.7872;.3922,1.9035,.6618;2.7614,-.3967,-1.1999;-4.0473,.9666,-.083;-3.7685,.041,-.1114;1.8071,1.1734,-1.8678;1.7515,1.7117,-1.0524;2.264,-.1975,1.8669;1.373,-.5772,1.9106; 1.1597029 0.5497935 0.5222700 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= 2.30D-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 -783.052090263667 -783.052090264 1 7.806919518912e+02 -3.194287016490e+03 9.694381836094e+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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.28D+01 1.33D+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= 2.91D+00 2.57D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.42D-02 2.49D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.90D-04 1.72D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 3.92D-07 7.59D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 4.80D-10 2.45D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 4.32D-13 7.24D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.30D-16 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.077 -0.969 66.961 0.800 0.631 66.531 82.263 0.937 80.893 1.512 0.811 78.600 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2963.100S Wed Jun 28 09:04:28 2023 -24.52269 -24.52201 -24.51859 -19.00526 -18.99726 -18.99471 -18.99354 -18.99281 -18.99001 -6.73508 -1.07493 -1.03327 -1.03003 -0.89916 -0.89097 -0.88403 -0.88337 -0.88092 -0.87009 -0.45483 -0.41567 -0.40554 -0.40005 -0.39799 -0.39679 -0.39288 -0.37577 -0.37112 -0.32395 -0.30464 -0.29560 -0.28753 -0.28388 -0.27806 -0.27419 -0.26267 -0.25905 -0.25228 -0.24745 -0.23356 -0.20316 -0.19832 -0.19163 -0.18931 -0.18795 -0.18195 0.09797 0.12995 0.13171 0.14043 0.19103 0.20061 0.20679 0.21611 0.22336 0.23849 0.24347 0.25315 0.26385 0.26795 0.27042 0.28197 0.28276 0.29196 0.29339 0.29712 0.30533 0.30620 0.32014 0.32316 0.32691 0.33600 0.34433 0.34704 0.36224 0.36437 0.37468 0.37796 0.37962 0.38748 0.39400 0.40256 0.41251 0.41634 0.42494 0.43873 0.44591 0.45679 0.47048 0.48895 0.50220 0.50762 0.53693 0.54939 0.55353 0.56185 0.58151 0.61362 0.61852 0.62384 0.63533 0.64175 0.65260 0.65884 0.67224 0.68277 0.68854 0.69656 0.70895 0.72465 0.73558 0.75426 0.76305 0.77783 0.78944 0.90459 1.06153 1.06758 1.06970 1.09487 1.11309 1.11966 1.12091 1.13282 1.14087 1.14363 1.15072 1.16405 1.17266 1.18107 1.18481 1.20635 1.20937 1.22837 1.23930 1.29144 1.35988 1.37147 1.38846 1.40335 1.42208 1.42711 1.43813 1.44699 1.45437 1.46849 1.48126 1.48933 1.50476 1.50894 1.52040 1.52621 1.54624 1.55184 1.55817 1.56650 1.57574 1.58524 1.60158 1.61298 1.62351 1.62799 1.65267 1.65686 1.67746 1.69386 1.70999 1.75590 1.77415 1.81194 1.84975 1.86200 1.90003 1.92134 1.93143 1.95393 2.12951 2.16913 2.18620 2.18872 2.20042 2.23137 2.27591 2.30993 2.31869 2.33962 2.34599 2.37848 2.39941 2.44118 2.46361 2.47388 2.50903 2.62768 2.69906 2.72502 2.76594 2.77521 2.78864 2.81808 2.82708 2.86740 2.88290 2.94229 3.16464 3.21644 3.24359 3.24573 3.24792 3.25948 3.26227 3.26327 3.27572 3.28377 3.28756 3.32278 3.34574 3.46185 3.48423 3.48962 3.49429 3.51126 3.63729 3.78458 3.79117 3.83696 3.84161 3.89980 3.91671 3.92306 3.93908 3.95187 3.96397 3.96731 3.98937 4.01818 4.02914 4.04124 4.04595 4.05128 4.05369 4.07489 4.09494 4.21583 4.34090 4.35163 4.46260 4.76702 4.78190 5.07127 5.14236 5.14715 5.17192 5.18469 5.20049 5.44112 5.48714 5.51749 5.52944 5.55116 5.60104 5.68150 5.72690 5.77275 5.78417 5.79797 5.82247 6.43587 6.45247 6.50163 6.50717 6.55979 6.60741 6.65666 6.72848 6.76044 14.67084 49.99238 50.02586 50.03074 50.04283 50.04843 50.06532 66.94738 66.96642 66.96890 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 1.160275 -0.540456 -0.476002 -0.492775 -0.919794 0.295301 0.341338 0.274496 0.365049 -0.686867 0.376719 -0.653212 0.333159 0.287466 0.326341 -0.564434 0.283940 -0.695701 0.372678 -0.674709 0.287190 -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 1.160275 -0.540456 -0.476002 -0.492775 -0.624494 -0.022683 0.006289 -0.005998 0.018315 -0.022470 -1.00000 -1.50308815e-01 -8.12518385e-01 -4.98649379e-01 7.20765910e+01 -9.68835749e-01 6.69612214e+01 8.00198729e-01 6.31437108e-01 6.65306757e+01 -6.6178 -2.3952 -0.0011 -0.0009 0.0003 2.1631 12.2677 44.1372 51.7311 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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0520903 2.744E-9 7.157E-6 0.1532938 0.171615 -782.8804753 -782.8795311 -782.9459906 -16.2707007,9.5435228,6.7271779,4.1844781,2.3135747,2.432643 C01 [X(B1F3H11O6)] 0.1038625 0.9524272 0.116297 2.0283914 -0.0035162 0.0531755 -0.0114669 1.751829 0.0867253 0.0445638 0.0626637 1.7760588 -0.7541103 -0.1098772 0.0743332 -0.1313501 -1.0016713 0.1386756 0.0783236 0.1337098 -0.4985031 -0.6696757 0.097869 0.1815732 0.1076621 -0.5221527 -0.1119898 0.2430425 -0.1065115 -0.9987358 -1.0784324 0.2704714 -0.0111892 0.3195632 -0.7408193 0.0139081 -0.0179712 0.0215019 -0.4804462 -1.080395 -0.1216678 -0.2631906 -0.1109659 -0.6936793 -0.0315137 -0.2741608 -0.0321563 -0.8598486 0.266277 0.0651352 0.0281702 0.0342565 0.2345654 -0.0369602 0.0172724 -0.0249628 0.2781546 0.3078189 -0.0703649 0.0217751 -0.1288398 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0.000004209 -0.000001399 0.000004657 0.000003627 -0.000001536 -0.000009274 0.000002449 -0.000001827 0.000010128 -0.000002763 0.000005730 -0.000002300 -0.000009601 -0.000010130 0.000001191 0.000001759 0.000003628 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; 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 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF20 gas 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 46 661.1262197914 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) -0.0214290659 0.000000 1.437020 0.000000 1.415359 2.298390 0.000000 1.421666 2.318799 2.320940 0.000000 1.454736 2.373977 2.360526 2.358989 0.000000 1.991742 2.968336 3.030413 2.307487 0.959767 0.000000 2.971209 2.932633 3.756176 4.087695 2.021960 2.573228 0.000000 3.063031 2.179995 4.013141 2.851986 4.055408 4.228992 4.662553 0.000000 3.710499 4.075336 3.024099 5.033772 3.498013 4.378340 3.501794 6.240796 0.000000 3.715195 2.885144 3.784471 5.026501 3.901072 4.785622 2.997982 4.627670 3.119968 0.000000 3.647835 3.138139 3.376770 5.021080 3.841409 4.787138 3.234974 5.085326 2.274340 0.979645 0.000000 3.807466 4.450130 3.644522 4.997081 2.887345 3.525094 2.768843 6.552275 1.886839 4.005228 3.497096 0.000000 2.977528 3.808971 2.952083 4.078111 2.004312 2.615215 2.460437 5.832195 2.195801 4.010468 3.582690 0.972863 0.000000 2.964265 1.961309 3.200594 4.185764 3.386147 4.225992 2.850462 3.675262 3.380800 0.969178 1.526355 4.167749 3.941063 0.000000 3.909575 4.284820 4.004760 5.160807 2.905112 3.557916 2.110029 6.346045 2.266617 3.544193 3.231272 0.976562 1.500155 3.790800 0.000000 3.512831 2.946005 4.465832 2.889323 4.508684 4.509110 5.356330 0.965478 6.949073 5.558238 5.965196 7.175043 6.382644 4.598048 7.033160 0.000000 2.919439 2.755628 3.865818 2.030499 3.934873 3.859503 5.104822 1.486517 6.531539 5.584005 5.858838 6.670534 5.817600 4.623705 6.634519 0.967126 0.000000 3.812534 3.611886 4.423211 5.008894 2.932510 3.516183 0.971989 5.359749 3.515812 2.829627 3.106181 2.839293 2.862777 2.988890 1.955003 6.123907 5.954382 0.000000 3.751935 3.280925 4.216112 5.042787 3.224890 3.961662 1.520192 5.076133 3.249635 1.891688 2.285288 3.138744 3.200839 2.196147 2.342473 5.926386 5.843658 0.978605 0.000000 3.723358 3.891379 2.854741 5.029176 3.877636 4.802723 3.963936 5.975483 0.978968 2.828443 1.876695 2.830180 2.981979 3.061121 3.113306 6.707484 6.353110 4.004517 3.525707 0.000000 2.982795 3.302946 1.941671 4.196717 3.388068 4.279481 3.919424 5.319066 1.518504 3.027768 2.209609 3.040336 2.876940 2.945426 3.411119 5.978080 5.559275 4.186778 3.763269 0.969537 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:-.94,-.6679,.0293;-1.1232,.7471,.2004;-.3418,-1.1626,1.2128;-2.2163,-1.2674,-.1518;-.0928,-.9327,-1.1232;-.6037,-1.3853,-1.798;1.0126,.617,-1.805;-3.1958,1.4042,.0416;2.6259,-.6039,1.0531;1.3112,2.2058,.7197;1.75,1.4882,1.2219;2.7487,-1.2454,-.717;1.8065,-1.4776,-.7872;.3922,1.9035,.6618;2.7614,-.3967,-1.1999;-4.0473,.9666,-.083;-3.7685,.041,-.1114;1.8071,1.1734,-1.8678;1.7515,1.7117,-1.0524;2.264,-.1975,1.8669;1.373,-.5772,1.9106; 1.1597029 0.5497935 0.5222700 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= 2.30D-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 -783.052090263673 -783.052090264 1 7.806919629608e+02 -3.194287019977e+03 9.694381760274e+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. PT40.600S Wed Jun 28 09:04:33 2023 -24.52269 -24.52201 -24.51859 -19.00526 -18.99726 -18.99471 -18.99354 -18.99281 -18.99001 -6.73508 -1.07493 -1.03327 -1.03003 -0.89916 -0.89097 -0.88403 -0.88337 -0.88092 -0.87009 -0.45483 -0.41567 -0.40554 -0.40005 -0.39799 -0.39679 -0.39288 -0.37577 -0.37112 -0.32395 -0.30464 -0.29560 -0.28753 -0.28388 -0.27806 -0.27419 -0.26267 -0.25905 -0.25228 -0.24745 -0.23356 -0.20316 -0.19832 -0.19163 -0.18931 -0.18795 -0.18195 0.09797 0.12995 0.13171 0.14043 0.19103 0.20061 0.20679 0.21611 0.22336 0.23849 0.24347 0.25315 0.26385 0.26795 0.27042 0.28197 0.28276 0.29196 0.29339 0.29712 0.30533 0.30620 0.32014 0.32316 0.32691 0.33600 0.34433 0.34704 0.36224 0.36437 0.37468 0.37796 0.37962 0.38748 0.39400 0.40256 0.41251 0.41634 0.42494 0.43873 0.44591 0.45679 0.47048 0.48895 0.50220 0.50762 0.53693 0.54939 0.55353 0.56185 0.58151 0.61362 0.61852 0.62384 0.63533 0.64175 0.65260 0.65884 0.67224 0.68277 0.68854 0.69656 0.70895 0.72465 0.73558 0.75426 0.76305 0.77783 0.78944 0.90459 1.06153 1.06758 1.06970 1.09487 1.11309 1.11966 1.12091 1.13282 1.14087 1.14363 1.15072 1.16405 1.17266 1.18107 1.18481 1.20635 1.20937 1.22837 1.23930 1.29144 1.35988 1.37147 1.38846 1.40335 1.42208 1.42711 1.43813 1.44699 1.45437 1.46849 1.48126 1.48933 1.50476 1.50894 1.52040 1.52621 1.54624 1.55184 1.55817 1.56650 1.57574 1.58524 1.60158 1.61298 1.62351 1.62799 1.65267 1.65686 1.67746 1.69386 1.70999 1.75590 1.77415 1.81194 1.84975 1.86200 1.90003 1.92134 1.93143 1.95393 2.12951 2.16913 2.18620 2.18872 2.20042 2.23137 2.27591 2.30993 2.31869 2.33962 2.34599 2.37848 2.39941 2.44118 2.46361 2.47388 2.50903 2.62768 2.69906 2.72502 2.76594 2.77521 2.78864 2.81808 2.82708 2.86740 2.88290 2.94229 3.16464 3.21644 3.24359 3.24573 3.24792 3.25948 3.26227 3.26327 3.27572 3.28377 3.28756 3.32278 3.34574 3.46185 3.48423 3.48962 3.49429 3.51126 3.63729 3.78458 3.79117 3.83696 3.84161 3.89980 3.91671 3.92306 3.93908 3.95187 3.96397 3.96731 3.98937 4.01818 4.02914 4.04124 4.04595 4.05128 4.05369 4.07489 4.09494 4.21583 4.34090 4.35162 4.46260 4.76702 4.78190 5.07127 5.14236 5.14714 5.17192 5.18469 5.20049 5.44112 5.48714 5.51749 5.52944 5.55116 5.60104 5.68150 5.72690 5.77275 5.78417 5.79797 5.82247 6.43587 6.45247 6.50163 6.50717 6.55979 6.60741 6.65666 6.72848 6.76044 14.67084 49.99238 50.02586 50.03074 50.04283 50.04843 50.06532 66.94738 66.96642 66.96890 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 1.160275 -0.540457 -0.476002 -0.492775 -0.919794 0.295301 0.341339 0.274496 0.365049 -0.686867 0.376719 -0.653212 0.333159 0.287466 0.326341 -0.564434 0.283940 -0.695702 0.372678 -0.674709 0.287190 -1.00000 -0.3820 -2.0652 -1.2674 2.4531 -109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087 -22.5262 9.7154 12.8109 3.7963 1.1863 4.0087 66.0067 -20.6996 -1.6613 -18.6814 -20.2225 3.3749 -32.5623 -15.5384 -2.6055 -4.0366 -2386.6042 -655.8311 -550.4836 220.6269 -14.6016 -26.8123 -12.5727 0.3814 37.6174 -473.6777 -455.2021 -200.1704 3.5490 10.3385 -6.8509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0520903 RMSD=3.428e-09 Dipole=0.103862,0.9524281,0.1162964 Quadrupole=-16.2706958,9.5435208,6.7271749,4.1844817,2.3135712,2.4326429 PG=C01 [X(B1F3H11O6)] 0 -0.7256594413 0.7745137326 -0.256205984 0 -1.2286555158 -0.4935689314 0.1954438874 0 -0.2258117238 0.5881243368 -1.5671798783 0 -1.8025169981 1.7024078737 -0.2791051321 0 0.3255292627 1.2471831343 0.63139903 0 0.0322873184 2.0446829576 1.0776688181 0 1.1689333355 -0.1325820048 1.8451692853 0 -3.3435881168 -0.4777422897 0.7238247681 0 2.5445470404 -0.6030646801 -1.3405635198 0 0.7317862029 -2.6102516924 0.2148466798 0 1.2299484027 -2.289275423 -0.5652258826 0 3.0715205533 0.632355651 -0.0153471331 0 2.222255603 1.1067034262 -0.0010257116 0 -0.0821679844 -2.0848684242 0.1873219084 0 2.9783356551 0.0722550497 0.7791829357 0 -4.053568235 0.1759415566 0.6960121932 0 -3.584020904 0.9315755825 0.3167042372 0 1.8274778232 -0.802190634 2.0955820032 0 1.534293374 -1.5855651367 1.5876109458 0 1.9838598699 -1.1908179346 -1.8869641028 0 1.1976468401 -0.644665363 -2.0405523671 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 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF20 gas 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 46 661.1262197914 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) -0.0214290659 0.000000 1.437020 0.000000 1.415359 2.298390 0.000000 1.421666 2.318799 2.320940 0.000000 1.454736 2.373977 2.360526 2.358989 0.000000 1.991742 2.968336 3.030413 2.307487 0.959767 0.000000 2.971209 2.932633 3.756176 4.087695 2.021960 2.573228 0.000000 3.063031 2.179995 4.013141 2.851986 4.055408 4.228992 4.662553 0.000000 3.710499 4.075336 3.024099 5.033772 3.498013 4.378340 3.501794 6.240796 0.000000 3.715195 2.885144 3.784471 5.026501 3.901072 4.785622 2.997982 4.627670 3.119968 0.000000 3.647835 3.138139 3.376770 5.021080 3.841409 4.787138 3.234974 5.085326 2.274340 0.979645 0.000000 3.807466 4.450130 3.644522 4.997081 2.887345 3.525094 2.768843 6.552275 1.886839 4.005228 3.497096 0.000000 2.977528 3.808971 2.952083 4.078111 2.004312 2.615215 2.460437 5.832195 2.195801 4.010468 3.582690 0.972863 0.000000 2.964265 1.961309 3.200594 4.185764 3.386147 4.225992 2.850462 3.675262 3.380800 0.969178 1.526355 4.167749 3.941063 0.000000 3.909575 4.284820 4.004760 5.160807 2.905112 3.557916 2.110029 6.346045 2.266617 3.544193 3.231272 0.976562 1.500155 3.790800 0.000000 3.512831 2.946005 4.465832 2.889323 4.508684 4.509110 5.356330 0.965478 6.949073 5.558238 5.965196 7.175043 6.382644 4.598048 7.033160 0.000000 2.919439 2.755628 3.865818 2.030499 3.934873 3.859503 5.104822 1.486517 6.531539 5.584005 5.858838 6.670534 5.817600 4.623705 6.634519 0.967126 0.000000 3.812534 3.611886 4.423211 5.008894 2.932510 3.516183 0.971989 5.359749 3.515812 2.829627 3.106181 2.839293 2.862777 2.988890 1.955003 6.123907 5.954382 0.000000 3.751935 3.280925 4.216112 5.042787 3.224890 3.961662 1.520192 5.076133 3.249635 1.891688 2.285288 3.138744 3.200839 2.196147 2.342473 5.926386 5.843658 0.978605 0.000000 3.723358 3.891379 2.854741 5.029176 3.877636 4.802723 3.963936 5.975483 0.978968 2.828443 1.876695 2.830180 2.981979 3.061121 3.113306 6.707484 6.353110 4.004517 3.525707 0.000000 2.982795 3.302946 1.941671 4.196717 3.388068 4.279481 3.919424 5.319066 1.518504 3.027768 2.209609 3.040336 2.876940 2.945426 3.411119 5.978080 5.559275 4.186778 3.763269 0.969537 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:-.94,-.6679,.0293;-1.1232,.7471,.2004;-.3418,-1.1626,1.2128;-2.2163,-1.2674,-.1518;-.0928,-.9327,-1.1232;-.6037,-1.3853,-1.798;1.0126,.617,-1.805;-3.1958,1.4042,.0416;2.6259,-.6039,1.0531;1.3112,2.2058,.7197;1.75,1.4882,1.2219;2.7487,-1.2454,-.717;1.8065,-1.4776,-.7872;.3922,1.9035,.6618;2.7614,-.3967,-1.1999;-4.0473,.9666,-.083;-3.7685,.041,-.1114;1.8071,1.1734,-1.8678;1.7515,1.7117,-1.0524;2.264,-.1975,1.8669;1.373,-.5772,1.9106; 1.1597029 0.5497935 0.5222700 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= 2.30D-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 -783.052090263673 -783.052090264 1 7.806919629608e+02 -3.194287019977e+03 9.694381760274e+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. PT1047.700S Wed Jun 28 09:07:02 2023 -24.52269 -24.52201 -24.51859 -19.00526 -18.99726 -18.99471 -18.99354 -18.99281 -18.99001 -6.73508 -1.07493 -1.03327 -1.03003 -0.89916 -0.89097 -0.88403 -0.88337 -0.88092 -0.87009 -0.45483 -0.41567 -0.40554 -0.40005 -0.39799 -0.39679 -0.39288 -0.37577 -0.37112 -0.32395 -0.30464 -0.29560 -0.28753 -0.28388 -0.27806 -0.27419 -0.26267 -0.25905 -0.25228 -0.24745 -0.23356 -0.20316 -0.19832 -0.19163 -0.18931 -0.18795 -0.18195 0.09797 0.12995 0.13171 0.14043 0.19103 0.20061 0.20679 0.21611 0.22336 0.23849 0.24347 0.25315 0.26385 0.26795 0.27042 0.28197 0.28276 0.29196 0.29339 0.29712 0.30533 0.30620 0.32014 0.32316 0.32691 0.33600 0.34433 0.34704 0.36224 0.36437 0.37468 0.37796 0.37962 0.38748 0.39400 0.40256 0.41251 0.41634 0.42494 0.43873 0.44591 0.45679 0.47048 0.48895 0.50220 0.50762 0.53693 0.54939 0.55353 0.56185 0.58151 0.61362 0.61852 0.62384 0.63533 0.64175 0.65260 0.65884 0.67224 0.68277 0.68854 0.69656 0.70895 0.72465 0.73558 0.75426 0.76305 0.77783 0.78944 0.90459 1.06153 1.06758 1.06970 1.09487 1.11309 1.11966 1.12091 1.13282 1.14087 1.14363 1.15072 1.16405 1.17266 1.18107 1.18481 1.20635 1.20937 1.22837 1.23930 1.29144 1.35988 1.37147 1.38846 1.40335 1.42208 1.42711 1.43813 1.44699 1.45437 1.46849 1.48126 1.48933 1.50476 1.50894 1.52040 1.52621 1.54624 1.55184 1.55817 1.56650 1.57574 1.58524 1.60158 1.61298 1.62351 1.62799 1.65267 1.65686 1.67746 1.69386 1.70999 1.75590 1.77415 1.81194 1.84975 1.86200 1.90003 1.92134 1.93143 1.95393 2.12951 2.16913 2.18620 2.18872 2.20042 2.23137 2.27591 2.30993 2.31869 2.33962 2.34599 2.37848 2.39941 2.44118 2.46361 2.47388 2.50903 2.62768 2.69906 2.72502 2.76594 2.77521 2.78864 2.81808 2.82708 2.86740 2.88290 2.94229 3.16464 3.21644 3.24359 3.24573 3.24792 3.25948 3.26227 3.26327 3.27572 3.28377 3.28756 3.32278 3.34574 3.46185 3.48423 3.48962 3.49429 3.51126 3.63729 3.78458 3.79117 3.83696 3.84161 3.89980 3.91671 3.92306 3.93908 3.95187 3.96397 3.96731 3.98937 4.01818 4.02914 4.04124 4.04595 4.05128 4.05369 4.07489 4.09494 4.21583 4.34090 4.35162 4.46260 4.76702 4.78190 5.07127 5.14236 5.14714 5.17192 5.18469 5.20049 5.44112 5.48714 5.51749 5.52944 5.55116 5.60104 5.68150 5.72690 5.77275 5.78417 5.79797 5.82247 6.43587 6.45247 6.50163 6.50717 6.55979 6.60741 6.65666 6.72848 6.76044 14.67084 49.99238 50.02586 50.03074 50.04283 50.04843 50.06532 66.94738 66.96642 66.96890 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 1.160275 -0.540457 -0.476002 -0.492775 -0.919794 0.295301 0.341339 0.274496 0.365049 -0.686867 0.376719 -0.653212 0.333159 0.287466 0.326341 -0.564434 0.283940 -0.695702 0.372678 -0.674709 0.287190 -1.00000 -0.3820 -2.0652 -1.2674 2.4531 -109.5829 -77.3413 -74.2458 3.7963 1.1863 4.0087 -22.5262 9.7154 12.8109 3.7963 1.1863 4.0087 66.0067 -20.6996 -1.6613 -18.6814 -20.2225 3.3749 -32.5623 -15.5384 -2.6055 -4.0366 -2386.6042 -655.8311 -550.4836 220.6269 -14.6016 -26.8123 -12.5727 0.3814 37.6174 -473.6777 -455.2021 -200.1704 3.5490 10.3385 -6.8509 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0520903 RMSD=3.428e-09 Dipole=0.103862,0.9524281,0.1162964 Quadrupole=-16.2706958,9.5435208,6.7271749,4.1844817,2.3135712,2.4326429 PG=C01 [X(B1F3H11O6)] 0 -0.7256594413 0.7745137326 -0.256205984 0 -1.2286555158 -0.4935689314 0.1954438874 0 -0.2258117238 0.5881243368 -1.5671798783 0 -1.8025169981 1.7024078737 -0.2791051321 0 0.3255292627 1.2471831343 0.63139903 0 0.0322873184 2.0446829576 1.0776688181 0 1.1689333355 -0.1325820048 1.8451692853 0 -3.3435881168 -0.4777422897 0.7238247681 0 2.5445470404 -0.6030646801 -1.3405635198 0 0.7317862029 -2.6102516924 0.2148466798 0 1.2299484027 -2.289275423 -0.5652258826 0 3.0715205533 0.632355651 -0.0153471331 0 2.222255603 1.1067034262 -0.0010257116 0 -0.0821679844 -2.0848684242 0.1873219084 0 2.9783356551 0.0722550497 0.7791829357 0 -4.053568235 0.1759415566 0.6960121932 0 -3.584020904 0.9315755825 0.3167042372 0 1.8274778232 -0.802190634 2.0955820032 0 1.534293374 -1.5855651367 1.5876109458 0 1.9838598699 -1.1908179346 -1.8869641028 0 1.1976468401 -0.644665363 -2.0405523671 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 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:-.7257,.7745,-.2562;-1.2287,-.4936,.1954;-.2258,.5881,-1.5672;-1.8025,1.7024,-.2791;.3255,1.2472,.6314;.0323,2.0447,1.0777;1.1689,-.1326,1.8452;-3.3436,-.4777,.7238;2.5445,-.6031,-1.3406;.7318,-2.6103,.2148;1.2299,-2.2893,-.5652;3.0715,.6324,-.0153;2.2223,1.1067,-.001;-.0822,-2.0849,.1873;2.9783,.0723,.7792;-4.0536,.1759,.696;-3.584,.9316,.3167;1.8275,-.8022,2.0956;1.5343,-1.5856,1.5876;1.9839,-1.1908,-1.887;1.1976,-.6447,-2.0406; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF20 gas 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 46 661.1262197914 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) -0.0214290659 0.000000 1.437020 0.000000 1.415359 2.298390 0.000000 1.421666 2.318799 2.320940 0.000000 1.454736 2.373977 2.360526 2.358989 0.000000 1.991742 2.968336 3.030413 2.307487 0.959767 0.000000 2.971209 2.932633 3.756176 4.087695 2.021960 2.573228 0.000000 3.063031 2.179995 4.013141 2.851986 4.055408 4.228992 4.662553 0.000000 3.710499 4.075336 3.024099 5.033772 3.498013 4.378340 3.501794 6.240796 0.000000 3.715195 2.885144 3.784471 5.026501 3.901072 4.785622 2.997982 4.627670 3.119968 0.000000 3.647835 3.138139 3.376770 5.021080 3.841409 4.787138 3.234974 5.085326 2.274340 0.979645 0.000000 3.807466 4.450130 3.644522 4.997081 2.887345 3.525094 2.768843 6.552275 1.886839 4.005228 3.497096 0.000000 2.977528 3.808971 2.952083 4.078111 2.004312 2.615215 2.460437 5.832195 2.195801 4.010468 3.582690 0.972863 0.000000 2.964265 1.961309 3.200594 4.185764 3.386147 4.225992 2.850462 3.675262 3.380800 0.969178 1.526355 4.167749 3.941063 0.000000 3.909575 4.284820 4.004760 5.160807 2.905112 3.557916 2.110029 6.346045 2.266617 3.544193 3.231272 0.976562 1.500155 3.790800 0.000000 3.512831 2.946005 4.465832 2.889323 4.508684 4.509110 5.356330 0.965478 6.949073 5.558238 5.965196 7.175043 6.382644 4.598048 7.033160 0.000000 2.919439 2.755628 3.865818 2.030499 3.934873 3.859503 5.104822 1.486517 6.531539 5.584005 5.858838 6.670534 5.817600 4.623705 6.634519 0.967126 0.000000 3.812534 3.611886 4.423211 5.008894 2.932510 3.516183 0.971989 5.359749 3.515812 2.829627 3.106181 2.839293 2.862777 2.988890 1.955003 6.123907 5.954382 0.000000 3.751935 3.280925 4.216112 5.042787 3.224890 3.961662 1.520192 5.076133 3.249635 1.891688 2.285288 3.138744 3.200839 2.196147 2.342473 5.926386 5.843658 0.978605 0.000000 3.723358 3.891379 2.854741 5.029176 3.877636 4.802723 3.963936 5.975483 0.978968 2.828443 1.876695 2.830180 2.981979 3.061121 3.113306 6.707484 6.353110 4.004517 3.525707 0.000000 2.982795 3.302946 1.941671 4.196717 3.388068 4.279481 3.919424 5.319066 1.518504 3.027768 2.209609 3.040336 2.876940 2.945426 3.411119 5.978080 5.559275 4.186778 3.763269 0.969537 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:-.94,-.6679,.0293;-1.1232,.7471,.2004;-.3418,-1.1626,1.2128;-2.2163,-1.2674,-.1518;-.0928,-.9327,-1.1232;-.6037,-1.3853,-1.798;1.0126,.617,-1.805;-3.1958,1.4042,.0416;2.6259,-.6039,1.0531;1.3112,2.2058,.7197;1.75,1.4882,1.2219;2.7487,-1.2454,-.717;1.8065,-1.4776,-.7872;.3922,1.9035,.6618;2.7614,-.3967,-1.1999;-4.0473,.9666,-.083;-3.7685,.041,-.1114;1.8071,1.1734,-1.8678;1.7515,1.7117,-1.0524;2.264,-.1975,1.8669;1.373,-.5772,1.9106; 1.1597029 0.5497935 0.5222700 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= 4.89D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.056244141997 -783.092485929664 -0.036241787667 -783.092692558526 -0.000206628862 -783.093043774699 -0.000351216173 -783.093067324041 -0.000023549342 -783.093068494213 -0.000001170172 -783.093068584960 -0.000000090748 -783.093068600990 -0.000000016030 -783.093068601091 -0.000000000101 -783.093068601186 -0.000000000094 -783.093068601 10 7.805543914442e+02 -3.194578950848e+03 9.698267000776e+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. PT1232.700S Wed Jun 28 09:09:37 2023 -24.51799 -24.51666 -24.51405 -18.99989 -18.99515 -18.99257 -18.99252 -18.99066 -18.98794 -6.72194 -1.06816 -1.02728 -1.02405 -0.89466 -0.88569 -0.88080 -0.87953 -0.87667 -0.86625 -0.44818 -0.41026 -0.40132 -0.39634 -0.39432 -0.39314 -0.38829 -0.37028 -0.36560 -0.31964 -0.30116 -0.29191 -0.28595 -0.28198 -0.27597 -0.27122 -0.26038 -0.25734 -0.24991 -0.24381 -0.22964 -0.19928 -0.19645 -0.19002 -0.18775 -0.18750 -0.18049 0.09915 0.13018 0.13175 0.14070 0.18999 0.19966 0.20573 0.21345 0.22042 0.23711 0.24186 0.25138 0.26132 0.26683 0.26813 0.27831 0.28131 0.28876 0.29078 0.29258 0.30167 0.30393 0.31810 0.31829 0.32300 0.33253 0.34149 0.34627 0.35630 0.35902 0.37351 0.37394 0.37832 0.38054 0.38777 0.39198 0.39899 0.40749 0.41854 0.42312 0.43615 0.45146 0.46086 0.46522 0.48849 0.50277 0.50938 0.52050 0.52814 0.53294 0.54598 0.55598 0.55972 0.58280 0.58929 0.60700 0.61302 0.61840 0.63035 0.63241 0.64093 0.65231 0.66538 0.67359 0.67404 0.69039 0.70627 0.71659 0.72277 0.74223 0.75160 0.75880 0.77577 0.79037 0.79433 0.81534 0.82824 0.83593 0.85182 0.86623 0.87574 0.89658 0.90370 0.90981 0.92648 0.93897 0.96395 0.98053 0.98964 1.00048 1.01820 1.02541 1.03712 1.04012 1.04729 1.05887 1.07446 1.07915 1.08377 1.09677 1.10332 1.11492 1.12969 1.13310 1.13455 1.13977 1.14390 1.15201 1.16723 1.17401 1.17869 1.18587 1.18862 1.19662 1.21155 1.22469 1.22906 1.24004 1.24395 1.26175 1.28688 1.29029 1.29966 1.31289 1.31893 1.33015 1.33935 1.34714 1.35739 1.36586 1.38113 1.39213 1.40556 1.41185 1.41975 1.42450 1.44322 1.45212 1.45878 1.47282 1.48465 1.48914 1.49418 1.50547 1.50871 1.52537 1.55764 1.56098 1.57475 1.58063 1.59132 1.60147 1.61406 1.62693 1.63940 1.63981 1.66510 1.67733 1.70510 1.72959 1.74253 1.75828 1.76540 1.77869 1.79180 1.80932 1.83393 1.83564 1.88477 1.90147 1.90523 1.91395 1.97207 2.00961 2.01567 2.04110 2.09300 2.10969 2.11732 2.13477 2.15310 2.15510 2.19982 2.21525 2.21769 2.24429 2.28631 2.29644 2.32018 2.32797 2.34385 2.36400 2.41761 2.46400 2.60904 2.63157 2.67253 2.75900 2.77733 2.80283 2.81489 2.84233 2.85919 2.87328 2.87540 2.89460 2.93077 2.95395 2.99820 3.01213 3.03884 3.15839 3.22137 3.22302 3.26419 3.30448 3.31243 3.33966 3.34660 3.36382 3.37184 3.39263 3.41333 3.43455 3.46037 3.47170 3.48442 3.50682 3.53474 3.55110 3.56808 3.58723 3.58855 3.59611 3.59933 3.60568 3.62596 3.66627 3.67665 3.69254 3.70767 3.73745 3.74440 3.89052 4.00906 4.01815 4.03270 4.04280 4.06688 4.09358 4.11825 4.16307 4.19451 4.24612 4.24634 4.25450 4.28507 4.30758 4.32291 4.36029 4.36860 4.40483 4.43559 4.45472 4.46541 4.47470 4.49242 4.70972 4.78239 4.79196 4.79790 4.80532 4.81061 4.83662 4.84338 4.85491 4.85950 4.87810 4.88817 4.89832 4.91680 4.95712 4.96918 4.99045 5.00015 5.02251 5.02858 5.04827 5.06883 5.09747 5.11041 5.12625 5.13071 5.13830 5.14380 5.14978 5.15369 5.17126 5.18006 5.21275 5.26235 5.27712 5.31189 5.31530 5.33700 5.34663 5.35669 5.35879 5.37360 5.38625 5.39426 5.39618 5.41921 5.43899 5.44622 5.45973 5.46279 5.50173 5.51288 5.54379 5.56281 5.57544 5.58629 5.58840 5.59012 5.59251 5.59992 5.65137 5.71107 5.73281 5.73409 5.73953 5.74020 5.75357 5.76061 5.78487 5.79158 5.80760 5.81724 5.84454 5.89481 5.90849 5.93140 5.97720 5.98747 6.08886 6.20321 6.54711 6.59378 6.62446 6.66300 6.70105 6.73319 6.77693 6.78068 6.78377 6.78959 6.80541 6.83683 6.84767 6.87584 6.91112 6.98307 6.98606 7.05010 7.07566 7.08927 7.11431 7.13857 7.14623 7.14979 7.18010 7.18323 7.19259 7.21534 7.21914 7.23050 7.24461 7.26302 7.35143 7.46011 7.48240 7.50301 7.54645 7.56431 7.80507 8.16569 8.19819 14.45987 14.46333 14.48906 14.49395 14.49685 14.50440 14.50936 14.51516 14.52280 14.54162 14.55549 14.56138 14.56995 14.57800 14.59271 14.61556 14.64446 14.65805 14.74446 14.76683 14.80164 14.81107 14.82047 14.83379 15.09619 15.22516 15.22772 15.22824 15.23917 15.25629 16.13461 19.46663 19.48623 19.50116 19.50520 19.50802 19.52420 19.55203 19.55695 19.58526 19.60650 19.64268 19.70210 19.70916 19.76127 19.76557 50.12308 50.15725 50.16188 50.17304 50.18037 50.30907 67.10278 67.18779 67.20112 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 1.289597 -0.539458 -0.546925 -0.537803 -0.772933 0.248253 0.328882 0.302122 0.351799 -0.679899 0.356713 -0.663917 0.303554 0.294448 0.326628 -0.636380 0.305441 -0.723464 0.364561 -0.665121 0.293901 -1.00000 -0.2486 -1.8942 -1.2080 2.2603 -107.2710 -76.4435 -73.6730 3.6779 1.1775 3.8379 -21.4752 9.3523 12.1228 3.6779 1.1775 3.8379 63.2695 -19.1307 -1.5188 -17.6525 -18.3537 3.3142 -30.7104 -14.6780 -2.4978 -3.8261 -2333.1862 -648.4187 -545.2572 207.1220 -12.9006 -24.5313 -11.6167 0.7387 35.4047 -465.3377 -448.6164 -199.4572 3.1080 9.7019 -4.9033 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF20 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0930686 RMSD=3.328e-09 Dipole=0.1366789,0.8703492,0.1207896 Quadrupole=-15.537472,9.1751135,6.3623585,3.9536481,2.1800848,2.2837124 PG=C01 [X(B1F3H11O6)] 0 -0.7256594413 0.7745137326 -0.256205984 0 -1.2286555158 -0.4935689314 0.1954438874 0 -0.2258117238 0.5881243368 -1.5671798783 0 -1.8025169981 1.7024078737 -0.2791051321 0 0.3255292627 1.2471831343 0.63139903 0 0.0322873184 2.0446829576 1.0776688181 0 1.1689333355 -0.1325820048 1.8451692853 0 -3.3435881168 -0.4777422897 0.7238247681 0 2.5445470404 -0.6030646801 -1.3405635198 0 0.7317862029 -2.6102516924 0.2148466798 0 1.2299484027 -2.289275423 -0.5652258826 0 3.0715205533 0.632355651 -0.0153471331 0 2.222255603 1.1067034262 -0.0010257116 0 -0.0821679844 -2.0848684242 0.1873219084 0 2.9783356551 0.0722550497 0.7791829357 0 -4.053568235 0.1759415566 0.6960121932 0 -3.584020904 0.9315755825 0.3167042372 0 1.8274778232 -0.802190634 2.0955820032 0 1.534293374 -1.5855651367 1.5876109458 0 1.9838598699 -1.1908179346 -1.8869641028 0 1.1976468401 -0.644665363 -2.0405523671