Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization acidity/ CONF21 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:-1.1612,.0898,.1953;-2.5103,.2696,.56;-.3341,.5684,1.2473;-.9012,-1.284,.0459;-.8669,.8058,-1.0315;-1.641,1.2901,-1.3161;-2.7282,.3224,2.8829;1.7828,.4303,1.0491;2.3052,-1.2333,-.2398;1.8403,1.8498,-1.6266;1.8204,1.1032,-2.254;1.1691,-.5314,-2.9887;.301,-.3117,-2.6308;.9292,1.8405,-1.3013;1.533,-1.1331,-2.3078;2.6277,.3603,.5915;2.5112,.9563,-.1759;-2.2268,.4488,3.6916;-1.3353,.532,3.3468;1.9205,-1.9839,-.7365;1.0134,-2.0182,-.4132; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141423/Gau-27539.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141423/" 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/ CONF21 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 3 3 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 7 8 19 21 6 14 18 16 16 20 11 14 17 12 13 15 20 17 19 21 1.409 1.4212 1.4061 1.4506 2.3337 2.1307 2.3263 2.1013 0.9565 2.0903 0.9599 0.9633 1.8261 0.9788 0.9754 0.9675 1.8311 1.9068 0.9644 0.9788 1.8284 0.9786 0.9594 0.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 8 1 1 1 6 2 3 11 11 14 10 11 11 13 5 12 8 8 9 10 7 3 9 9 15 4 1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 8 10 10 10 11 12 12 12 14 15 16 16 16 17 18 19 20 20 20 21 3 4 5 4 5 5 7 8 19 19 21 6 14 14 18 16 14 17 17 12 13 15 15 10 20 9 17 17 16 19 18 15 21 21 20 108.8254 109.2188 110.4979 107.4603 109.9786 110.7864 110.4811 119.1783 114.3489 120.701 122.2119 109.7141 121.861 113.9809 142.4484 156.9595 100.935 98.2588 94.2419 155.6393 88.2322 97.5841 102.5012 149.0179 164.2996 97.1688 102.9373 98.8314 164.1574 101.1884 136.5166 99.3534 103.1202 96.0507 156.719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 20 20 1 1 -1 -2 166.617 estimate D2E/DX2|estimate D2E/DX2 175.3449 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 4 5 2 2 4 4 5 5 2 3 5 2 2 3 3 4 4 1 1 19 1 8 1 1 6 2 3 3 8 8 17 17 14 17 11 17 11 14 10 10 11 13 12 12 8 9 7 9 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 5 5 7 8 8 16 16 16 16 10 10 10 10 10 10 11 11 12 12 15 15 16 16 18 20 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 7 8 8 19 19 21 14 14 18 16 16 20 20 20 20 11 11 14 14 17 17 12 12 15 15 20 20 17 17 19 21 21 7 7 7 8 19 8 19 8 19 21 21 21 6 14 6 14 6 14 18 16 16 18 18 20 10 10 19 9 17 15 21 15 21 12 12 5 5 16 16 13 15 20 20 9 21 10 10 3 4 4 -25.0958 91.9408 -145.9484 179.1986 25.7484 61.0466 -92.4036 -59.6304 146.9195 -177.3004 -59.4033 60.7626 2.8808 139.8534 -117.2825 19.6901 124.0657 -98.9617 18.0928 23.0998 174.8319 -15.8477 -168.8554 -19.7586 93.6224 -131.049 -4.1667 -60.4746 40.3417 100.6427 4.0844 -2.8192 -99.3775 -22.8878 73.0915 19.6354 -79.6315 -68.8318 32.8793 27.2286 -75.1497 60.6106 -29.2544 -61.1689 43.2377 -42.6054 56.9076 2.7945 53.4541 -47.6458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 448 296 651.5108407742 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= 2.61D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 32 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00100 0.00192 0.00295 0.00453 0.00610 0.00797 0.00822 0.00981 0.01173 0.01292 0.01328 0.01511 0.02154 0.02608 0.03387 0.03405 0.04050 0.04273 0.04423 0.05104 0.05570 0.05775 0.06057 0.06953 0.07246 0.07864 0.08205 0.08847 0.09465 0.09720 0.10198 0.10567 0.11608 0.13278 0.13833 0.15035 0.15748 0.16972 0.17120 0.17979 0.19001 0.34317 0.38011 0.42580 0.44086 0.48428 0.48845 0.49753 0.50738 0.51186 0.51614 0.53579 0.54176 0.54634 0.56155 0.58704 -8.18844023e-08 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 2.68655 2.71697 2.67310 2.74948 3.85070 3.70022 4.09449 3.68526 1.81365 3.76743 1.82744 1.83184 3.55057 1.85101 1.84514 1.83901 3.55651 3.70300 1.83646 1.84961 3.57136 1.85037 1.82473 1.83166 1.89277 1.91592 1.92277 1.87411 1.92266 1.93456 1.99516 2.09810 1.99013 2.19477 2.18751 1.91013 2.05975 2.02347 2.54981 2.74109 1.75455 1.75142 1.64350 2.59917 1.49482 1.74454 1.79049 2.63074 2.80178 1.71220 1.78927 1.75325 2.80977 1.75468 2.37664 1.76177 1.79328 1.64576 2.73343 2.84827 3.06428 0.04443 2.08706 -2.06104 3.04173 -0.08083 0.97244 -2.15012 -1.13591 2.02471 -3.08637 -1.03209 1.06874 0.04682 2.41165 -2.04060 0.32423 2.17088 -1.74747 0.10397 0.55246 -2.61055 0.07867 -3.04266 -0.31932 1.69862 -2.26869 -0.12019 -1.13554 0.65640 1.69654 0.04485 -0.10403 -1.75573 -0.37440 1.30566 0.33218 -1.43664 -1.22598 0.54570 0.39093 -1.38995 1.04162 -0.48940 -1.00786 0.80519 -0.76517 0.99451 0.02352 0.95837 -0.82620 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00013 0.00003 -0.00007 -0.00042 -0.00069 0.00112 -0.00003 0.00000 0.00108 0.00001 0.00002 0.00064 -0.00002 0.00001 -0.00003 -0.00005 -0.00019 0.00001 -0.00001 0.00008 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00007 -0.00004 0.00008 -0.00023 0.00002 0.00012 -0.00014 0.00020 0.00002 -0.00015 0.00058 0.00091 0.00017 0.00003 -0.00005 0.00025 0.00015 -0.00006 0.00003 0.00005 -0.00049 -0.00017 -0.00000 -0.00013 0.00003 0.00008 0.00001 -0.00079 -0.00028 -0.00006 -0.00018 0.00021 -0.00028 0.00030 0.00078 0.00071 0.00080 -0.00050 -0.00035 -0.00045 -0.00030 -0.00048 -0.00033 0.00004 0.00003 -0.00002 -0.00077 -0.00002 -0.00080 -0.00005 -0.00073 0.00001 -0.00166 0.00122 0.00105 -0.00039 -0.00024 0.00017 -0.00084 -0.00032 0.00092 -0.00086 -0.00086 -0.00022 0.00001 -0.00008 0.00015 -0.00022 0.00003 0.00068 0.00068 0.00090 0.00097 -0.00054 -0.00059 0.00061 0.00066 -0.00056 -0.00070 -0.00039 -0.00042 0.00003 -0.00018 0.00016 -0.00002 0.00000 0.00000 -0.00002 -0.00015 0.00006 0.00034 -0.00013 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00004 0.00003 0.00014 0.00002 0.00004 0.00004 0.00006 -0.00001 0.00002 0.00003 0.00008 -0.00011 -0.00007 -0.00009 0.00003 0.00008 -0.00003 0.00001 -0.00015 0.00005 0.00002 -0.00005 0.00009 -0.00003 -0.00015 -0.00019 -0.00018 -0.00019 0.00003 0.00022 0.00002 0.00022 0.00006 0.00025 0.00008 0.00009 0.00006 -0.00017 -0.00004 -0.00019 -0.00007 -0.00017 -0.00004 0.00010 -0.00003 -0.00024 -0.00022 -0.00001 -0.00002 -0.00004 0.00009 -0.00003 -0.00010 -0.00003 0.00007 0.00013 0.00006 0.00011 -0.00027 -0.00019 0.00011 0.00005 -0.00013 -0.00007 0.00025 0.00017 0.00031 0.00027 -0.00033 -0.00032 0.00018 0.00011 0.00007 0.00001 -0.00003 0.00000 0.00013 0.00003 -0.00009 -0.00057 -0.00063 0.00146 -0.00015 -0.00000 0.00110 0.00001 0.00002 0.00064 -0.00002 0.00001 -0.00004 -0.00008 -0.00020 0.00002 0.00000 0.00014 0.00001 -0.00002 0.00000 0.00005 -0.00003 0.00005 -0.00007 -0.00006 0.00005 -0.00021 0.00004 0.00010 -0.00015 0.00019 0.00005 -0.00011 0.00061 0.00105 0.00019 0.00007 -0.00001 0.00031 0.00013 -0.00005 0.00007 0.00014 -0.00060 -0.00024 -0.00009 -0.00010 0.00011 0.00005 0.00002 -0.00094 -0.00023 -0.00005 -0.00023 0.00029 -0.00031 0.00015 0.00060 0.00053 0.00061 -0.00047 -0.00013 -0.00043 -0.00009 -0.00042 -0.00008 0.00012 0.00012 0.00004 -0.00094 -0.00006 -0.00099 -0.00012 -0.00090 -0.00003 -0.00156 0.00119 0.00081 -0.00061 -0.00025 0.00015 -0.00088 -0.00022 0.00089 -0.00096 -0.00089 -0.00014 0.00013 -0.00002 0.00026 -0.00049 -0.00016 0.00080 0.00074 0.00076 0.00089 -0.00029 -0.00042 0.00092 0.00093 -0.00089 -0.00101 -0.00022 -0.00031 0.00010 -0.00018 0.00012 2.68655 2.71710 2.67313 2.74940 3.85013 3.69959 4.09594 3.68510 1.81364 3.76853 1.82745 1.83186 3.55121 1.85099 1.84515 1.83897 3.55643 3.70279 1.83648 1.84962 3.57150 1.85038 1.82472 1.83167 1.89282 1.91590 1.92282 1.87403 1.92260 1.93461 1.99495 2.09815 1.99024 2.19462 2.18770 1.91018 2.05964 2.02408 2.55086 2.74127 1.75462 1.75140 1.64382 2.59930 1.49478 1.74461 1.79063 2.63014 2.80154 1.71211 1.78916 1.75337 2.80983 1.75470 2.37570 1.76154 1.79323 1.64552 2.73372 2.84796 3.06443 0.04502 2.08758 -2.06043 3.04126 -0.08096 0.97201 -2.15021 -1.13633 2.02464 -3.08625 -1.03196 1.06878 0.04588 2.41159 -2.04160 0.32411 2.16998 -1.74750 0.10241 0.55365 -2.60975 0.07806 -3.04291 -0.31916 1.69774 -2.26891 -0.11930 -1.13650 0.65551 1.69640 0.04498 -0.10406 -1.75547 -0.37489 1.30550 0.33297 -1.43591 -1.22521 0.54660 0.39064 -1.39037 1.04254 -0.48847 -1.00875 0.80418 -0.76539 0.99420 0.02362 0.95819 -0.82607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001368 0.000380 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.689336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 3 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 7 8 19 21 6 14 18 16 16 20 11 14 17 12 13 15 20 17 19 21 1.4217 1.4378 1.4145 1.455 2.0377 1.9581 2.1667 1.9502 0.9597 1.9936 0.967 0.9694 1.8789 0.9795 0.9764 0.9732 1.882 1.9595 0.9718 0.9788 1.8899 0.9792 0.9656 0.9693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 8 1 1 1 6 2 3 11 11 14 10 11 11 13 5 12 8 8 9 10 7 3 9 9 15 4 1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 8 10 10 10 11 12 12 12 14 15 16 16 16 17 18 19 20 20 20 21 3 4 5 4 5 5 7 8 19 19 21 6 14 14 18 16 14 17 17 12 13 15 15 10 20 9 17 17 16 19 18 15 21 21 20 108.4479 109.7744 110.1669 107.3784 110.16 110.8418 114.3145 120.2125 114.0263 125.7511 125.3351 109.4424 118.015 115.9364 146.0933 157.0527 100.5282 100.3487 94.1659 148.9213 85.6471 99.9547 102.5876 150.73 160.53 98.1019 102.5175 100.4541 160.9882 100.5358 136.1712 100.942 102.7474 94.2948 156.614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 9 20 1 -1 163.1941 -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 4 5 2 2 4 4 5 5 2 3 5 2 2 3 3 4 4 1 1 19 1 8 1 1 6 2 3 3 8 8 17 17 14 17 11 17 11 14 10 10 11 13 12 12 8 9 7 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 5 5 7 8 8 16 16 16 16 10 10 10 10 10 10 11 11 12 12 15 15 16 16 18 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 7 8 8 19 19 21 14 14 18 16 16 20 20 20 20 11 11 14 14 17 17 12 12 15 15 20 20 17 17 19 21 7 7 7 8 19 8 19 8 19 21 21 21 6 14 6 14 6 14 18 16 16 18 18 20 10 10 19 9 17 15 21 15 21 12 12 5 5 16 16 13 15 20 20 9 21 10 10 3 4 2.5455 119.5795 -118.0889 174.2783 -4.6312 55.7167 -123.1928 -65.0831 116.0074 -176.836 -59.1341 61.2343 2.6824 138.1775 -116.918 18.5771 124.3822 -100.1227 5.9568 31.6537 -149.5736 4.5073 -174.3315 -18.2955 97.3236 -129.9863 -6.8866 -65.0618 37.6087 97.2046 2.5695 -5.9607 -100.5959 -21.4515 74.8089 19.0324 -82.3137 -70.2433 31.2664 22.3988 -79.6383 59.6803 -28.0407 -57.7461 46.1341 -43.8412 56.9813 1.3476 54.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0205869336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.1612,.0898,.1953;-2.5103,.2696,.56;-.3341,.5684,1.2473;-.9012,-1.284,.0459;-.8669,.8058,-1.0315;-1.641,1.2901,-1.3161;-2.7282,.3224,2.8829;1.7828,.4303,1.0491;2.3052,-1.2333,-.2398;1.8403,1.8498,-1.6266;1.8204,1.1032,-2.254;1.1691,-.5314,-2.9887;.301,-.3117,-2.6308;.9292,1.8405,-1.3013;1.5329,-1.1331,-2.3078;2.6277,.3603,.5915;2.5112,.9563,-.1759;-2.2268,.4488,3.6916;-1.3353,.532,3.3468;1.9205,-1.9839,-.7365;1.0134,-2.0182,-.4132; 0.000000 1.409049 0.000000 1.421205 2.301657 0.000000 1.406123 2.294993 2.279521 0.000000 1.450602 2.349713 2.352200 2.351417 0.000000 1.988771 2.305790 2.966433 3.004702 0.956496 0.000000 3.119753 2.333724 2.909910 3.737240 4.361251 4.444069 0.000000 3.084173 4.323899 2.130662 3.339028 3.389747 4.249228 4.870743 0.000000 3.735751 5.107590 3.524714 3.219508 3.853121 4.806090 6.124309 2.168364 0.000000 3.927612 5.119220 3.824845 4.487079 2.961918 3.539718 6.598512 3.029447 3.412422 0.000000 3.989485 5.231485 4.145702 4.288998 2.967216 3.591111 6.905597 3.371126 3.122694 0.975356 0.000000 3.994258 5.174247 4.627387 3.749872 3.124760 3.743321 7.098866 4.195826 3.056045 2.824122 1.906802 0.000000 3.207146 4.292086 4.027048 3.091161 2.273852 2.839976 6.322864 4.035785 3.253112 2.837207 2.110098 0.964403 0.000000 3.110426 4.214586 3.116026 3.863675 2.090300 2.628583 5.761010 2.870817 3.531048 0.967480 1.498447 2.920732 2.606532 0.000000 3.875457 5.151626 4.361111 3.389354 3.338753 4.114519 6.871612 3.711468 2.209690 3.075028 2.255338 0.978780 1.515498 3.196806 0.000000 3.819103 5.138869 3.040618 3.931182 3.878665 4.767077 5.825584 0.963336 1.826122 2.785400 3.049661 3.967381 4.030870 2.942509 3.440106 0.000000 3.791505 5.121446 3.204973 4.088159 3.488020 4.318904 6.099997 1.519134 2.200243 1.831142 2.194880 3.453486 3.538312 2.133350 3.141294 0.978589 0.000000 3.672669 3.149541 3.093759 4.248605 4.927900 5.111534 0.959889 4.802132 6.230953 6.840176 7.222070 7.557737 6.851298 6.068504 7.254685 5.760583 6.137109 0.000000 3.187158 3.035794 2.326348 3.792379 4.411786 4.734018 1.483003 3.874654 5.406840 6.046221 6.454010 6.895062 6.254670 5.333463 6.555448 4.829765 5.233132 0.959436 0.000000 3.829536 5.137223 3.941192 3.010659 3.954591 4.872304 6.326923 3.005957 0.978825 3.936471 3.441385 2.783257 3.001211 3.990953 1.828364 2.785515 3.050962 6.536542 5.796883 0.000000 3.089148 4.312487 3.356110 2.101334 3.448582 4.336598 5.508403 2.953878 1.521453 4.137330 3.712569 2.977931 2.887466 3.960494 2.154728 3.045076 3.338819 5.782236 5.114457 0.963598 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:-.9971,-.688,.0266;-2.2169,-1.3843,-.0851;-1.1936,.653,-.4012;-.6094,-.6473,1.3776;.0257,-1.3219,-.7835;-.3526,-2.0581,-1.2627;-4.0165,.0968,.034;.4457,2.0128,-.3428;1.8446,1.4299,1.2081;2.2756,.2112,-1.95;2.759,-.2655,-1.2497;2.9383,-1.291,.3478;2.0587,-1.6494,.1809;1.4054,-.2072,-1.8896;2.7562,-.5706,.9849;1.3686,2.2888,-.3316;1.7863,1.683,-.9768;-4.2447,1.0254,-.0499;-3.3798,1.4182,-.1848;1.9793,.7861,1.9329;1.115,.3685,2.0181; 1.1759316 0.5132093 0.4863036 -24.51228 -24.51134 -24.50717 -19.00078 -19.00046 -19.00018 -18.99735 -18.99663 -18.99302 -6.71937 -1.06761 -1.02380 -1.02051 -0.90505 -0.89341 -0.89133 -0.88997 -0.87916 -0.87610 -0.44465 -0.41208 -0.40745 -0.40553 -0.40315 -0.40286 -0.39508 -0.37092 -0.36624 -0.31458 -0.29437 -0.29261 -0.28671 -0.28236 -0.27947 -0.27164 -0.26757 -0.25689 -0.25153 -0.23710 -0.22577 -0.20188 -0.19668 -0.19585 -0.19510 -0.19171 -0.18749 0.09925 0.12463 0.13123 0.14099 0.18866 0.19462 0.20520 0.21614 0.22083 0.23585 0.24161 0.24598 0.26121 0.26633 0.27095 0.27669 0.28334 0.28370 0.28916 0.29438 0.29506 0.30474 0.30975 0.32019 0.32520 0.33137 0.34484 0.34825 0.35965 0.36895 0.37330 0.37920 0.38139 0.38852 0.39765 0.40389 0.41177 0.41648 0.43080 0.43621 0.45396 0.46799 0.47562 0.49428 0.50791 0.51578 0.52824 0.54145 0.55268 0.56808 0.58498 0.60802 0.62449 0.63126 0.63766 0.63909 0.65338 0.66115 0.66597 0.68081 0.68622 0.69500 0.71093 0.72368 0.73260 0.75487 0.77086 0.77467 0.78975 0.89352 1.06010 1.06967 1.07551 1.09852 1.09915 1.10681 1.11592 1.12421 1.13334 1.13607 1.14907 1.15006 1.16039 1.16988 1.17311 1.19655 1.20950 1.21632 1.24428 1.28857 1.34460 1.37057 1.38763 1.40249 1.40918 1.42874 1.43631 1.44396 1.45304 1.47237 1.48657 1.49052 1.50437 1.51310 1.52599 1.53295 1.54908 1.55684 1.56383 1.57530 1.58636 1.58744 1.59379 1.60634 1.61960 1.62649 1.63290 1.65738 1.67706 1.68786 1.71974 1.74339 1.76575 1.82268 1.83512 1.85930 1.88225 1.89447 1.91818 1.94387 2.11303 2.17513 2.18167 2.18864 2.20976 2.22877 2.24914 2.26846 2.27402 2.29667 2.36087 2.39537 2.40193 2.44720 2.46437 2.48909 2.54635 2.59105 2.71504 2.72814 2.77338 2.78890 2.79046 2.79836 2.82191 2.86954 2.87516 2.92158 3.17144 3.20797 3.24187 3.24418 3.24598 3.25799 3.26076 3.27007 3.27600 3.27786 3.28280 3.33002 3.35400 3.45807 3.47905 3.48460 3.49271 3.50934 3.64582 3.78974 3.79345 3.83773 3.84470 3.90603 3.92003 3.93159 3.94229 3.95210 3.96699 3.97890 4.00053 4.01410 4.02667 4.04292 4.04746 4.04897 4.05422 4.08599 4.10633 4.23956 4.36765 4.37704 4.48587 4.78065 4.79465 5.06301 5.13474 5.14458 5.16076 5.17950 5.20047 5.43441 5.48776 5.49691 5.52774 5.54885 5.59981 5.70091 5.73738 5.78378 5.79322 5.79515 5.82398 6.43813 6.44794 6.48433 6.52336 6.57021 6.59134 6.62137 6.70960 6.73438 14.69991 49.98603 50.02515 50.03903 50.04086 50.05316 50.07037 66.95887 66.97560 66.97736 1-A. -0.1812 -2.1625 -1.2497 2.5042 -112.6334 -73.7771 -75.5016 3.6509 0.5718 3.1637 -25.3294 13.5270 11.8024 3.6509 0.5718 3.1637 58.2009 -27.0648 0.0347 -17.0490 -22.1282 1.7402 -29.3539 -12.1493 -6.9060 -0.6190 -2644.1868 -651.0584 -550.1975 256.0931 -22.7736 -25.9002 23.3110 14.6003 -5.9751 -516.3436 -484.8859 -179.7736 0.9643 -0.8928 -13.7914 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; 0.000000 1.421660 0.000000 1.437760 2.319889 0.000000 1.414545 2.320079 2.298475 0.000000 1.454963 2.358869 2.371915 2.362703 0.000000 1.991889 2.305489 2.983159 3.017595 0.959741 0.000000 2.925566 2.037704 2.760947 3.894098 3.915617 3.843763 0.000000 2.955420 4.180548 1.958073 3.195234 3.366622 4.222886 4.632261 0.000000 3.664408 5.034969 3.474258 3.084549 3.853857 4.810697 6.129609 2.232317 0.000000 3.803212 5.004755 3.661620 4.387739 2.882097 3.484505 5.977756 3.040930 3.487391 0.000000 3.912563 5.167604 4.044821 4.237910 2.908349 3.551446 6.414767 3.419319 3.224875 0.976406 0.000000 3.815134 4.997757 4.486371 3.594488 2.936832 3.562837 6.690529 4.197050 3.112573 2.840865 1.959542 0.000000 2.976734 4.077723 3.816061 2.925021 2.029845 2.627075 5.818755 3.926805 3.249672 2.774774 2.120179 0.971814 0.000000 2.969244 4.084403 2.958057 3.747305 1.993636 2.563085 5.094981 2.866001 3.573939 0.973162 1.499218 2.856585 2.458625 0.000000 3.753385 5.030930 4.289038 3.253925 3.227175 4.005783 6.658726 3.771144 2.287764 3.130466 2.336859 0.978773 1.522172 3.186327 0.000000 3.696236 5.011658 2.875672 3.782181 3.855908 4.752404 5.584980 0.969366 1.878881 2.825843 3.117146 4.013732 3.969739 2.966506 3.530032 0.000000 3.688865 5.023373 3.041188 3.978064 3.478605 4.325547 5.722316 1.519834 2.270817 1.882022 2.270592 3.525058 3.508756 2.180630 3.251957 0.979173 0.000000 3.509182 2.891071 2.940355 4.488748 4.474188 4.484362 0.967040 4.598481 6.345783 6.149128 6.697207 7.192392 6.372615 5.334718 7.119304 5.551463 5.738881 0.000000 3.049348 2.843713 2.166709 4.023053 4.014038 4.202798 1.486286 3.672364 5.520812 5.392060 5.965342 6.568124 5.814959 4.643367 6.442021 4.618212 4.835402 0.965607 0.000000 3.743922 5.046131 3.896041 2.865746 3.923527 4.839644 6.379085 3.047432 0.979515 3.995376 3.535561 2.831542 3.012763 4.003272 1.889882 2.828880 3.116068 6.721052 5.977045 0.000000 2.999154 4.208556 3.317508 1.950154 3.414974 4.292303 5.596319 2.954008 1.522473 4.164146 3.788188 2.988048 2.864049 3.939746 2.187581 3.050178 3.372373 6.009321 5.339617 0.969274 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:-.9403,-.6609,.0353;-2.2105,-1.2773,-.1313;-1.1413,.7485,.2364;-.3109,-1.1678,1.1963;-.1149,-.8867,-1.1415;-.6208,-1.3698,-1.7986;-3.7818,.0199,-.1099;.3756,1.9082,.6702;2.0646,.763,1.5752;1.82,1.1155,-1.8857;2.4428,.4164,-1.6086;2.7579,-1.2758,-.6721;1.8086,-1.4386,-.8013;.9757,.6351,-1.8264;2.7954,-.9537,.2514;1.2951,2.2149,.6641;1.578,2.0193,-.2527;-4.0573,.9466,-.0854;-3.2055,1.3805,.0505;2.2773,-.1438,1.8784;1.4079,-.5719,1.8989; 1.1656532 0.5480186 0.5216000 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= 2.29D-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 -7.12738884e-02 -8.50787898e-01 -4.91656200e-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 0.000296313 0.001269648 -0.003530675 -0.007942337 0.002000327 0.004017072 0.006813334 0.002616829 0.007838374 0.004444119 -0.008673352 -0.002031890 0.005303713 0.001292018 -0.005475314 -0.002464380 0.001156702 -0.000461825 -0.003255020 -0.000858449 -0.005887233 -0.005157775 0.001037684 0.003071957 0.001880346 0.000767386 0.002000777 0.003033239 0.001212813 0.000754076 0.000181178 -0.001263201 -0.003079692 0.002276880 0.001637868 -0.002431588 -0.004746440 0.001490342 0.002371684 -0.005377365 -0.000594841 0.001556391 0.000962815 -0.002816647 0.000712587 0.002971329 -0.002418418 -0.000229891 0.000376573 0.002752101 -0.001043259 -0.002066978 0.000322474 0.005258318 0.005962865 0.000566145 -0.002829981 0.002192079 -0.001012558 -0.002809401 -0.005684488 -0.000484870 0.002229515 0.008673352 0.003399565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.052098552496 -783.052099186543 -0.000000634047 -783.052099188889 -0.000000002345 -783.052099193147 -0.000000004258 -783.052099193402 -0.000000000255 -783.052099193398 0.000000000004 -783.052099193 6 7.806919051997e+02 -3.194253686480e+03 9.694217537401e+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) PT10201S Wed Jun 28 08:56:08 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 1.086322 -0.484361 -0.511043 -0.459589 -0.895462 0.289699 0.274883 0.286090 0.393795 -0.668799 0.344191 -0.692418 0.315270 0.326900 0.392960 -0.691275 0.383136 -0.553062 0.275151 -0.701702 0.289316 -1.00000 -24.52259 -24.52256 -24.51799 -19.00522 -18.99709 -18.99510 -18.99390 -18.99239 -18.99003 -6.73505 -1.07487 -1.03320 -1.03000 -0.89918 -0.89093 -0.88413 -0.88343 -0.88098 -0.87002 -0.45478 -0.41562 -0.40490 -0.40037 -0.39779 -0.39682 -0.39330 -0.37514 -0.37147 -0.32390 -0.30522 -0.29530 -0.28836 -0.28197 -0.27943 -0.27419 -0.26254 -0.25900 -0.25259 -0.24699 -0.23351 -0.20312 -0.19834 -0.19147 -0.18935 -0.18833 -0.18190 0.09786 0.12989 0.13203 0.14035 0.19112 0.20120 0.20592 0.21795 0.22152 0.23764 0.24326 0.25368 0.26359 0.26779 0.27097 0.28215 0.28560 0.28849 0.29339 0.29744 0.30367 0.30881 0.31810 0.32282 0.32753 0.33595 0.34322 0.35063 0.36210 0.36634 0.37346 0.37667 0.38170 0.38673 0.39431 0.40155 0.41182 0.41755 0.42313 0.44120 0.44521 0.45886 0.47062 0.48815 0.49896 0.50650 0.53424 0.54730 0.55871 0.56491 0.58537 0.60465 0.62081 0.63035 0.63459 0.63780 0.65169 0.66026 0.66900 0.68035 0.68518 0.69517 0.70872 0.72275 0.73937 0.75648 0.76326 0.78163 0.78728 0.90668 1.06049 1.06750 1.07061 1.10110 1.10381 1.11434 1.12293 1.13995 1.14598 1.14839 1.15127 1.15756 1.16855 1.17617 1.18929 1.19815 1.21295 1.22589 1.24013 1.29310 1.36128 1.37087 1.39266 1.40284 1.41819 1.42354 1.43831 1.44827 1.45098 1.46390 1.48601 1.49751 1.50480 1.51357 1.52345 1.53605 1.54198 1.55089 1.55885 1.56671 1.57494 1.58107 1.59604 1.60755 1.62951 1.63807 1.64218 1.64628 1.67297 1.68153 1.73137 1.75627 1.77743 1.81027 1.84851 1.86537 1.90124 1.92034 1.93109 1.95233 2.12445 2.17127 2.18663 2.19045 2.20278 2.23041 2.27836 2.31179 2.31624 2.33273 2.34837 2.38826 2.39150 2.43706 2.46561 2.47416 2.50925 2.62607 2.69978 2.72192 2.76942 2.77402 2.78476 2.81750 2.82749 2.87521 2.87895 2.94036 3.16473 3.21650 3.24362 3.24623 3.24746 3.25932 3.26276 3.26447 3.27607 3.28341 3.28691 3.32223 3.34574 3.46175 3.48196 3.49220 3.49313 3.51087 3.63715 3.78347 3.79139 3.83665 3.83947 3.90034 3.91629 3.92313 3.93970 3.95086 3.96373 3.96610 3.99057 4.01554 4.03131 4.04370 4.04423 4.04869 4.05466 4.07455 4.09638 4.21606 4.34119 4.35151 4.46242 4.76644 4.78230 5.07100 5.14284 5.15047 5.16740 5.18861 5.19953 5.43935 5.48851 5.51547 5.53166 5.55067 5.60014 5.68438 5.72495 5.77315 5.78287 5.79661 5.82290 6.43539 6.45335 6.50028 6.50827 6.55994 6.60536 6.65814 6.72669 6.76079 14.67143 49.99199 50.02585 50.03184 50.04295 50.04775 50.06528 66.94721 66.96512 66.97006 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 1.166298 -0.495434 -0.541633 -0.478936 -0.921798 0.296842 0.282746 0.287610 0.374461 -0.654902 0.326722 -0.697860 0.342331 0.333492 0.373732 -0.677297 0.366347 -0.563961 0.275310 -0.681692 0.287621 -1.00000 -2.16952965e-01 -6.63015665e-01 -5.58329804e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5514 -1.6852 -1.4191 2.2711 -110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135 -23.1766 9.8645 13.3121 4.6948 0.9063 3.6135 63.3162 -19.4399 -2.8678 -18.9317 -17.7084 2.8693 -32.0860 -14.5499 -2.1065 -5.4284 -2409.7753 -657.2648 -553.0087 227.2723 -16.7565 -23.2649 -10.7487 -2.7261 34.6664 -472.6838 -454.7503 -193.7928 -0.2139 11.4364 -6.6272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.0520992 4.464E-9 1.427E-5 -0.6044584,6.5528336,-5.9483753,0.8652502,13.3209434,-5.1616487 C01 [X(B1F3H11O6)] -0.720633 0.2352025 -0.4730311 -0.000044311 0.000000295 -0.000028821 0.000008655 -0.000003362 -0.000001727 0.000024164 0.000000144 0.000003355 0.000004360 -0.000000884 0.000000507 0.000002020 -0.000019494 0.000022086 0.000005935 0.000001634 -0.000005764 0.000017126 -0.000002341 -0.000003976 0.000002816 0.000000204 -0.000005969 0.000000861 -0.000006985 0.000006489 -0.000005390 -0.000038580 0.000015674 0.000001246 0.000021573 -0.000015291 -0.000026529 -0.000014155 0.000024319 0.000004623 0.000004847 -0.000005340 -0.000006997 0.000024154 -0.000001531 0.000035542 0.000001510 -0.000012356 -0.000005356 0.000006213 0.000003902 0.000007794 0.000010594 -0.000006580 -0.000012707 -0.000005139 -0.000014500 -0.000008063 0.000006288 0.000023149 -0.000004540 -0.000005944 0.000007586 -0.000001251 0.000019428 -0.000005212 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; Gaussian 16 GINC-CIBELES2-252 LAMSABHI Optimization acidity/ CONF21 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:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; Optimization acidity/ CONF21 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/CONF21/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 3 3 4 5 5 7 8 9 9 10 10 10 11 12 12 15 16 18 20 2 3 4 5 7 8 19 21 6 14 18 16 16 20 11 14 17 12 13 15 20 17 19 21 1.4217 1.4378 1.4145 1.455 2.0377 1.9581 2.1667 1.9502 0.9597 1.9936 0.967 0.9694 1.8789 0.9795 0.9764 0.9732 1.882 1.9595 0.9718 0.9788 1.8899 0.9792 0.9656 0.9693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 8 1 1 1 6 2 3 11 11 14 10 11 11 13 5 12 8 8 9 10 7 3 9 9 15 4 1 1 1 1 1 1 2 3 3 3 4 5 5 5 7 8 10 10 10 11 12 12 12 14 15 16 16 16 17 18 19 20 20 20 21 3 4 5 4 5 5 7 8 19 19 21 6 14 14 18 16 14 17 17 12 13 15 15 10 20 9 17 17 16 19 18 15 21 21 20 108.4479 109.7744 110.1669 107.3784 110.16 110.8418 114.3145 120.2125 114.0263 125.7511 125.3351 109.4424 118.015 115.9364 146.0933 157.0527 100.5282 100.3487 94.1659 148.9213 85.6471 99.9547 102.5876 150.73 160.53 98.1019 102.5175 100.4541 160.9882 100.5358 136.1712 100.942 102.7474 94.2948 156.614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 9 9 20 20 1 1 -1 -2 163.1941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.5705 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 4 5 2 2 4 4 5 5 2 3 5 2 2 3 3 4 4 1 1 19 1 8 1 1 6 2 3 3 8 8 17 17 14 17 11 17 11 14 10 10 11 13 12 12 8 9 7 9 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 5 5 7 8 8 16 16 16 16 10 10 10 10 10 10 11 11 12 12 15 15 16 16 18 20 20 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 7 8 8 19 19 21 14 14 18 16 16 20 20 20 20 11 11 14 14 17 17 12 12 15 15 20 20 17 17 19 21 21 7 7 7 8 19 8 19 8 19 21 21 21 6 14 6 14 6 14 18 16 16 18 18 20 10 10 19 9 17 15 21 15 21 12 12 5 5 16 16 13 15 20 20 9 21 10 10 3 4 4 2.5455 119.5795 -118.0889 174.2783 -4.6312 55.7167 -123.1928 -65.0831 116.0074 -176.836 -59.1341 61.2343 2.6824 138.1775 -116.918 18.5771 124.3822 -100.1227 5.9568 31.6537 -149.5736 4.5073 -174.3315 -18.2955 97.3236 -129.9863 -6.8866 -65.0618 37.6087 97.2046 2.5695 -5.9607 -100.5959 -21.4515 74.8089 19.0324 -82.3137 -70.2433 31.2664 22.3988 -79.6383 59.6803 -28.0407 -57.7461 46.1341 -43.8412 56.9813 1.3476 54.9108 -47.3376 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00042 0.00061 0.00083 0.00087 0.00093 0.00105 0.00139 0.00156 0.00207 0.00225 0.00275 0.00318 0.00391 0.00519 0.00544 0.00618 0.00698 0.00759 0.00863 0.01002 0.01219 0.01290 0.01432 0.01441 0.01585 0.01714 0.02039 0.02773 0.03681 0.04186 0.04913 0.04936 0.06062 0.06103 0.06654 0.07143 0.07890 0.09219 0.09594 0.09974 0.11019 0.18800 0.22861 0.23918 0.35458 0.43762 0.44101 0.44936 0.46371 0.46884 0.47988 0.49072 0.49199 0.50403 0.51181 0.54635 Angle between quadratic step and forces= 63.17 degrees. 1 2 3 0.00278136 0.00001490 0.00000000 0.00001830 0.00000445 0.00000445 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 2.68655 2.71697 2.67310 2.74948 3.85070 3.70022 4.09449 3.68526 1.81365 3.76743 1.82744 1.83184 3.55057 1.85101 1.84514 1.83901 3.55651 3.70300 1.83646 1.84961 3.57136 1.85037 1.82473 1.83166 1.89277 1.91592 1.92277 1.87411 1.92266 1.93456 1.99516 2.09810 1.99013 2.19477 2.18751 1.91013 2.05975 2.02347 2.54981 2.74109 1.75455 1.75142 1.64350 2.59917 1.49482 1.74454 1.79049 2.63074 2.80178 1.71220 1.78927 1.75325 2.80977 1.75468 2.37664 1.76177 1.79328 1.64576 2.73343 2.84827 3.06428 0.04443 2.08706 -2.06104 3.04173 -0.08083 0.97244 -2.15012 -1.13591 2.02471 -3.08637 -1.03209 1.06874 0.04682 2.41165 -2.04060 0.32423 2.17088 -1.74747 0.10397 0.55246 -2.61055 0.07867 -3.04266 -0.31932 1.69862 -2.26869 -0.12019 -1.13554 0.65640 1.69654 0.04485 -0.10403 -1.75573 -0.37440 1.30566 0.33218 -1.43664 -1.22598 0.54570 0.39093 -1.38995 1.04162 -0.48940 -1.00786 0.80519 -0.76517 0.99451 0.02352 0.95837 -0.82620 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00036 0.00010 -0.00008 -0.01239 -0.00092 0.01892 -0.00146 -0.00001 0.00040 0.00019 0.00001 0.00074 -0.00005 -0.00002 -0.00002 -0.00007 0.00043 -0.00000 -0.00003 0.00075 -0.00000 -0.00022 0.00003 0.00007 -0.00020 -0.00006 0.00011 0.00008 0.00000 -0.00104 0.00063 0.00080 -0.00145 -0.00162 0.00017 0.00066 0.00010 0.01214 0.00109 0.00017 0.00049 0.00052 -0.00024 -0.00022 0.00022 0.00013 -0.00070 -0.00123 -0.00095 -0.00001 0.00021 -0.00028 0.00031 -0.01209 0.00005 0.00010 -0.00046 0.00216 -0.00037 -0.00068 -0.00203 -0.00197 -0.00214 0.00184 0.00257 0.00198 0.00271 0.00187 0.00259 0.00087 0.00091 0.00108 -0.00188 -0.00085 -0.00198 -0.00095 -0.00217 -0.00113 0.00199 -0.00341 -0.00420 -0.00286 -0.00212 -0.00146 -0.00101 0.00013 -0.00140 0.00171 0.00168 0.00047 0.00097 0.00063 0.00113 -0.00250 -0.00182 0.00162 0.00099 -0.00212 -0.00178 0.00132 0.00123 0.00416 0.00432 -0.00463 -0.00462 0.00282 0.00187 0.00057 0.00048 0.00053 0.00023 -0.00037 0.00010 -0.00008 -0.01239 -0.00092 0.01891 -0.00146 -0.00001 0.00040 0.00020 0.00001 0.00074 -0.00005 -0.00002 -0.00002 -0.00007 0.00043 -0.00000 -0.00003 0.00075 -0.00000 -0.00022 0.00003 0.00006 -0.00019 -0.00006 0.00010 0.00009 0.00000 -0.00105 0.00063 0.00079 -0.00144 -0.00162 0.00017 0.00065 0.00010 0.01215 0.00109 0.00017 0.00049 0.00052 -0.00024 -0.00022 0.00022 0.00013 -0.00070 -0.00123 -0.00095 -0.00001 0.00020 -0.00028 0.00033 -0.01208 0.00005 0.00010 -0.00046 0.00216 -0.00037 -0.00068 -0.00202 -0.00197 -0.00213 0.00184 0.00257 0.00198 0.00271 0.00186 0.00259 0.00088 0.00090 0.00108 -0.00188 -0.00085 -0.00198 -0.00095 -0.00216 -0.00113 0.00198 -0.00341 -0.00420 -0.00286 -0.00212 -0.00146 -0.00101 0.00013 -0.00141 0.00171 0.00167 0.00047 0.00097 0.00063 0.00113 -0.00250 -0.00182 0.00162 0.00099 -0.00212 -0.00178 0.00132 0.00123 0.00416 0.00432 -0.00463 -0.00462 0.00282 0.00187 0.00056 0.00048 0.00053 2.68678 2.71660 2.67320 2.74940 3.83831 3.69930 4.11340 3.68380 1.81364 3.76783 1.82764 1.83184 3.55132 1.85097 1.84512 1.83899 3.55644 3.70342 1.83646 1.84958 3.57211 1.85037 1.82452 1.83169 1.89283 1.91573 1.92272 1.87421 1.92274 1.93456 1.99411 2.09874 1.99092 2.19333 2.18589 1.91030 2.06040 2.02357 2.56196 2.74217 1.75472 1.75191 1.64403 2.59893 1.49460 1.74476 1.79063 2.63003 2.80055 1.71125 1.78926 1.75346 2.80949 1.75501 2.36455 1.76182 1.79338 1.64529 2.73559 2.84790 3.06361 0.04241 2.08509 -2.06317 3.04357 -0.07826 0.97442 -2.14741 -1.13405 2.02730 -3.08549 -1.03118 1.06982 0.04493 2.41080 -2.04258 0.32328 2.16872 -1.74860 0.10595 0.54905 -2.61475 0.07580 -3.04478 -0.32078 1.69760 -2.26855 -0.12160 -1.13383 0.65807 1.69701 0.04581 -0.10340 -1.75460 -0.37690 1.30384 0.33380 -1.43565 -1.22810 0.54392 0.39225 -1.38872 1.04578 -0.48509 -1.01249 0.80057 -0.76235 0.99638 0.02408 0.95885 -0.82567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.019520 0.002780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.049716e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 661.1093604026 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) -0.0214320559 0.000000 1.421660 0.000000 1.437760 2.319889 0.000000 1.414545 2.320079 2.298475 0.000000 1.454963 2.358869 2.371915 2.362703 0.000000 1.991889 2.305489 2.983159 3.017595 0.959741 0.000000 2.925566 2.037704 2.760947 3.894098 3.915617 3.843763 0.000000 2.955420 4.180548 1.958073 3.195234 3.366622 4.222886 4.632261 0.000000 3.664408 5.034969 3.474258 3.084549 3.853857 4.810697 6.129609 2.232317 0.000000 3.803212 5.004755 3.661620 4.387739 2.882097 3.484505 5.977756 3.040930 3.487391 0.000000 3.912563 5.167604 4.044821 4.237910 2.908349 3.551446 6.414767 3.419319 3.224875 0.976406 0.000000 3.815134 4.997757 4.486371 3.594488 2.936832 3.562837 6.690529 4.197050 3.112573 2.840865 1.959542 0.000000 2.976734 4.077723 3.816061 2.925021 2.029845 2.627075 5.818755 3.926805 3.249672 2.774774 2.120179 0.971814 0.000000 2.969244 4.084403 2.958057 3.747305 1.993636 2.563085 5.094981 2.866001 3.573939 0.973162 1.499218 2.856585 2.458625 0.000000 3.753385 5.030930 4.289038 3.253925 3.227175 4.005783 6.658726 3.771144 2.287764 3.130466 2.336859 0.978773 1.522172 3.186327 0.000000 3.696236 5.011658 2.875672 3.782181 3.855908 4.752404 5.584980 0.969366 1.878881 2.825843 3.117146 4.013732 3.969739 2.966506 3.530032 0.000000 3.688865 5.023373 3.041188 3.978064 3.478605 4.325547 5.722316 1.519834 2.270817 1.882022 2.270592 3.525058 3.508756 2.180630 3.251957 0.979173 0.000000 3.509182 2.891071 2.940355 4.488748 4.474188 4.484362 0.967040 4.598481 6.345783 6.149128 6.697207 7.192392 6.372615 5.334718 7.119304 5.551463 5.738881 0.000000 3.049348 2.843713 2.166709 4.023053 4.014038 4.202798 1.486286 3.672364 5.520812 5.392060 5.965342 6.568124 5.814959 4.643367 6.442021 4.618212 4.835402 0.965607 0.000000 3.743922 5.046131 3.896041 2.865746 3.923527 4.839644 6.379085 3.047432 0.979515 3.995376 3.535561 2.831542 3.012763 4.003272 1.889882 2.828880 3.116068 6.721052 5.977045 0.000000 2.999154 4.208556 3.317508 1.950154 3.414974 4.292303 5.596319 2.954008 1.522473 4.164146 3.788188 2.988048 2.864049 3.939746 2.187581 3.050178 3.372373 6.009321 5.339617 0.969274 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:-.9403,-.6609,.0353;-2.2105,-1.2773,-.1313;-1.1413,.7485,.2364;-.3109,-1.1678,1.1963;-.1149,-.8867,-1.1415;-.6208,-1.3698,-1.7986;-3.7818,.0199,-.1099;.3756,1.9082,.6702;2.0646,.763,1.5752;1.82,1.1155,-1.8857;2.4428,.4164,-1.6086;2.7579,-1.2758,-.6721;1.8086,-1.4386,-.8013;.9757,.6351,-1.8264;2.7954,-.9537,.2514;1.2951,2.2149,.6641;1.578,2.0193,-.2527;-4.0573,.9466,-.0854;-3.2055,1.3805,.0505;2.2773,-.1438,1.8784;1.4079,-.5719,1.8989; 1.1656532 0.5480186 0.5216000 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= 2.29D-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 -783.052099193387 -783.052099193 1 7.806919053200e+02 -3.194253678725e+03 9.694217458646e+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= 3.31D+01 1.24D+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= 2.99D+00 2.42D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.40D-02 2.59D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.53D-04 1.58D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.60D-07 8.05D-05. 47 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.44D-10 2.19D-06. 6 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.27D-13 7.44D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 3.49D-16 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.987 -0.774 67.092 0.701 0.607 66.499 82.401 0.857 80.798 1.578 0.826 78.571 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3053.900S Wed Jun 28 09:02:31 2023 -24.52259 -24.52256 -24.51799 -19.00522 -18.99710 -18.99510 -18.99390 -18.99239 -18.99003 -6.73505 -1.07487 -1.03320 -1.03000 -0.89918 -0.89093 -0.88413 -0.88343 -0.88098 -0.87002 -0.45478 -0.41562 -0.40490 -0.40037 -0.39779 -0.39682 -0.39330 -0.37514 -0.37147 -0.32390 -0.30522 -0.29530 -0.28836 -0.28197 -0.27943 -0.27419 -0.26254 -0.25900 -0.25259 -0.24699 -0.23351 -0.20312 -0.19834 -0.19147 -0.18935 -0.18833 -0.18190 0.09786 0.12989 0.13203 0.14035 0.19112 0.20120 0.20592 0.21795 0.22152 0.23764 0.24326 0.25368 0.26359 0.26779 0.27097 0.28215 0.28560 0.28849 0.29339 0.29744 0.30367 0.30881 0.31810 0.32282 0.32753 0.33595 0.34322 0.35063 0.36210 0.36634 0.37346 0.37667 0.38170 0.38673 0.39431 0.40155 0.41182 0.41755 0.42313 0.44120 0.44521 0.45886 0.47062 0.48815 0.49896 0.50650 0.53424 0.54730 0.55871 0.56491 0.58537 0.60465 0.62081 0.63035 0.63459 0.63780 0.65169 0.66026 0.66900 0.68035 0.68518 0.69517 0.70872 0.72275 0.73937 0.75648 0.76326 0.78163 0.78728 0.90668 1.06049 1.06750 1.07061 1.10110 1.10381 1.11434 1.12293 1.13995 1.14598 1.14839 1.15127 1.15756 1.16855 1.17617 1.18929 1.19815 1.21295 1.22589 1.24013 1.29310 1.36128 1.37087 1.39266 1.40284 1.41819 1.42354 1.43831 1.44827 1.45098 1.46390 1.48601 1.49751 1.50480 1.51357 1.52345 1.53605 1.54198 1.55089 1.55885 1.56671 1.57494 1.58107 1.59604 1.60755 1.62951 1.63807 1.64218 1.64628 1.67297 1.68153 1.73137 1.75627 1.77743 1.81027 1.84851 1.86537 1.90124 1.92034 1.93109 1.95233 2.12445 2.17127 2.18663 2.19045 2.20278 2.23041 2.27836 2.31179 2.31624 2.33273 2.34837 2.38826 2.39150 2.43706 2.46561 2.47416 2.50925 2.62607 2.69978 2.72192 2.76942 2.77402 2.78476 2.81750 2.82749 2.87521 2.87895 2.94036 3.16473 3.21650 3.24362 3.24623 3.24746 3.25932 3.26276 3.26447 3.27607 3.28341 3.28691 3.32223 3.34574 3.46175 3.48196 3.49220 3.49313 3.51087 3.63715 3.78347 3.79139 3.83665 3.83947 3.90034 3.91629 3.92313 3.93970 3.95086 3.96373 3.96610 3.99057 4.01554 4.03131 4.04370 4.04423 4.04869 4.05466 4.07455 4.09638 4.21606 4.34119 4.35151 4.46242 4.76644 4.78230 5.07100 5.14284 5.15047 5.16740 5.18861 5.19953 5.43935 5.48851 5.51547 5.53166 5.55067 5.60014 5.68438 5.72495 5.77315 5.78287 5.79661 5.82290 6.43539 6.45335 6.50028 6.50827 6.55994 6.60536 6.65814 6.72669 6.76079 14.67143 49.99199 50.02585 50.03184 50.04295 50.04775 50.06528 66.94721 66.96512 66.97006 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 1.166298 -0.495434 -0.541633 -0.478936 -0.921798 0.296842 0.282746 0.287610 0.374461 -0.654902 0.326722 -0.697860 0.342331 0.333492 0.373732 -0.677297 0.366347 -0.563961 0.275310 -0.681692 0.287621 -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 1.166298 -0.495434 -0.541633 -0.478936 -0.624957 0.005313 0.018203 -0.023340 -0.005905 -0.019609 -1.00000 -2.16953070e-01 -6.63015804e-01 -5.58329714e-01 7.19874942e+01 -7.73844333e-01 6.70916501e+01 7.00750076e-01 6.07194548e-01 6.64992977e+01 -6.0753 -0.0006 0.0005 0.0010 2.3157 3.5535 12.8580 44.0969 52.1579 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 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-0.000005380 0.000006200 0.000003905 0.000007796 0.000010596 -0.000006575 -0.000012704 -0.000005141 -0.000014494 -0.000008062 0.000006288 0.000023148 -0.000004535 -0.000005978 0.000007567 -0.000001270 0.000019429 -0.000005210 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; 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:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; 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/ CONF21 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 46 661.1093604026 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) -0.0214320559 0.000000 1.421660 0.000000 1.437760 2.319889 0.000000 1.414545 2.320079 2.298475 0.000000 1.454963 2.358869 2.371915 2.362703 0.000000 1.991889 2.305489 2.983159 3.017595 0.959741 0.000000 2.925566 2.037704 2.760947 3.894098 3.915617 3.843763 0.000000 2.955420 4.180548 1.958073 3.195234 3.366622 4.222886 4.632261 0.000000 3.664408 5.034969 3.474258 3.084549 3.853857 4.810697 6.129609 2.232317 0.000000 3.803212 5.004755 3.661620 4.387739 2.882097 3.484505 5.977756 3.040930 3.487391 0.000000 3.912563 5.167604 4.044821 4.237910 2.908349 3.551446 6.414767 3.419319 3.224875 0.976406 0.000000 3.815134 4.997757 4.486371 3.594488 2.936832 3.562837 6.690529 4.197050 3.112573 2.840865 1.959542 0.000000 2.976734 4.077723 3.816061 2.925021 2.029845 2.627075 5.818755 3.926805 3.249672 2.774774 2.120179 0.971814 0.000000 2.969244 4.084403 2.958057 3.747305 1.993636 2.563085 5.094981 2.866001 3.573939 0.973162 1.499218 2.856585 2.458625 0.000000 3.753385 5.030930 4.289038 3.253925 3.227175 4.005783 6.658726 3.771144 2.287764 3.130466 2.336859 0.978773 1.522172 3.186327 0.000000 3.696236 5.011658 2.875672 3.782181 3.855908 4.752404 5.584980 0.969366 1.878881 2.825843 3.117146 4.013732 3.969739 2.966506 3.530032 0.000000 3.688865 5.023373 3.041188 3.978064 3.478605 4.325547 5.722316 1.519834 2.270817 1.882022 2.270592 3.525058 3.508756 2.180630 3.251957 0.979173 0.000000 3.509182 2.891071 2.940355 4.488748 4.474188 4.484362 0.967040 4.598481 6.345783 6.149128 6.697207 7.192392 6.372615 5.334718 7.119304 5.551463 5.738881 0.000000 3.049348 2.843713 2.166709 4.023053 4.014038 4.202798 1.486286 3.672364 5.520812 5.392060 5.965342 6.568124 5.814959 4.643367 6.442021 4.618212 4.835402 0.965607 0.000000 3.743922 5.046131 3.896041 2.865746 3.923527 4.839644 6.379085 3.047432 0.979515 3.995376 3.535561 2.831542 3.012763 4.003272 1.889882 2.828880 3.116068 6.721052 5.977045 0.000000 2.999154 4.208556 3.317508 1.950154 3.414974 4.292303 5.596319 2.954008 1.522473 4.164146 3.788188 2.988048 2.864049 3.939746 2.187581 3.050178 3.372373 6.009321 5.339617 0.969274 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:-.9403,-.6609,.0353;-2.2105,-1.2773,-.1313;-1.1413,.7485,.2364;-.3109,-1.1678,1.1963;-.1149,-.8867,-1.1415;-.6208,-1.3698,-1.7986;-3.7818,.0199,-.1099;.3756,1.9082,.6702;2.0646,.763,1.5752;1.82,1.1155,-1.8857;2.4428,.4164,-1.6086;2.7579,-1.2758,-.6721;1.8086,-1.4386,-.8013;.9757,.6351,-1.8264;2.7954,-.9537,.2514;1.2951,2.2149,.6641;1.578,2.0193,-.2527;-4.0573,.9466,-.0854;-3.2055,1.3805,.0505;2.2773,-.1438,1.8784;1.4079,-.5719,1.8989; 1.1656532 0.5480186 0.5216000 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= 2.29D-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 -783.052099193381 -783.052099193 1 7.806919047196e+02 -3.194253677546e+03 9.694217452864e+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. PT40S Wed Jun 28 09:02:36 2023 -24.52259 -24.52256 -24.51799 -19.00522 -18.99709 -18.99510 -18.99390 -18.99239 -18.99003 -6.73505 -1.07487 -1.03320 -1.03000 -0.89918 -0.89093 -0.88413 -0.88343 -0.88098 -0.87002 -0.45478 -0.41562 -0.40490 -0.40037 -0.39779 -0.39682 -0.39330 -0.37514 -0.37147 -0.32390 -0.30522 -0.29530 -0.28836 -0.28197 -0.27943 -0.27419 -0.26254 -0.25900 -0.25259 -0.24699 -0.23351 -0.20312 -0.19834 -0.19147 -0.18935 -0.18833 -0.18190 0.09786 0.12989 0.13203 0.14035 0.19112 0.20120 0.20592 0.21795 0.22152 0.23764 0.24326 0.25368 0.26359 0.26779 0.27097 0.28215 0.28560 0.28849 0.29339 0.29744 0.30367 0.30881 0.31810 0.32282 0.32753 0.33595 0.34322 0.35063 0.36210 0.36634 0.37346 0.37667 0.38170 0.38673 0.39431 0.40155 0.41182 0.41755 0.42313 0.44120 0.44521 0.45886 0.47062 0.48815 0.49896 0.50650 0.53424 0.54730 0.55871 0.56491 0.58537 0.60465 0.62081 0.63035 0.63459 0.63780 0.65169 0.66026 0.66900 0.68035 0.68518 0.69517 0.70872 0.72275 0.73937 0.75648 0.76326 0.78163 0.78728 0.90668 1.06049 1.06750 1.07061 1.10110 1.10381 1.11434 1.12293 1.13995 1.14598 1.14839 1.15127 1.15756 1.16855 1.17617 1.18929 1.19815 1.21295 1.22589 1.24013 1.29310 1.36128 1.37087 1.39266 1.40284 1.41819 1.42354 1.43831 1.44827 1.45098 1.46390 1.48601 1.49751 1.50480 1.51357 1.52345 1.53605 1.54198 1.55089 1.55885 1.56671 1.57494 1.58107 1.59604 1.60755 1.62951 1.63807 1.64218 1.64628 1.67297 1.68153 1.73137 1.75627 1.77743 1.81027 1.84851 1.86537 1.90124 1.92034 1.93109 1.95233 2.12445 2.17127 2.18663 2.19045 2.20278 2.23041 2.27836 2.31179 2.31624 2.33273 2.34837 2.38826 2.39150 2.43706 2.46561 2.47416 2.50925 2.62607 2.69978 2.72192 2.76942 2.77402 2.78476 2.81750 2.82749 2.87521 2.87895 2.94036 3.16473 3.21650 3.24362 3.24623 3.24746 3.25932 3.26276 3.26447 3.27607 3.28341 3.28691 3.32223 3.34574 3.46175 3.48196 3.49220 3.49313 3.51087 3.63715 3.78347 3.79139 3.83665 3.83947 3.90034 3.91629 3.92313 3.93970 3.95086 3.96373 3.96610 3.99057 4.01554 4.03131 4.04370 4.04423 4.04869 4.05466 4.07455 4.09638 4.21606 4.34119 4.35151 4.46242 4.76644 4.78230 5.07100 5.14284 5.15047 5.16740 5.18861 5.19953 5.43935 5.48851 5.51547 5.53166 5.55067 5.60014 5.68438 5.72495 5.77315 5.78287 5.79661 5.82290 6.43539 6.45335 6.50028 6.50827 6.55994 6.60536 6.65814 6.72669 6.76079 14.67143 49.99199 50.02585 50.03184 50.04295 50.04775 50.06528 66.94721 66.96512 66.97006 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 1.166298 -0.495434 -0.541633 -0.478936 -0.921798 0.296842 0.282746 0.287610 0.374461 -0.654902 0.326722 -0.697860 0.342331 0.333492 0.373732 -0.677297 0.366347 -0.563961 0.275310 -0.681692 0.287621 -1.00000 -0.5514 -1.6852 -1.4191 2.2711 -110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135 -23.1766 9.8645 13.3121 4.6948 0.9063 3.6135 63.3162 -19.4399 -2.8678 -18.9317 -17.7084 2.8693 -32.0860 -14.5499 -2.1065 -5.4284 -2409.7753 -657.2648 -553.0087 227.2723 -16.7565 -23.2649 -10.7487 -2.7261 34.6664 -472.6838 -454.7503 -193.7928 -0.2139 11.4364 -6.6272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0520992 RMSD=1.596e-09 Dipole=-0.7206329,0.2352026,-0.4730309 Quadrupole=-0.6044587,6.5528349,-5.9483762,0.8652501,13.3209434,-5.1616482 PG=C01 [X(B1F3H11O6)] 0 -1.0476430927 -0.1746418148 0.2423029746 0 -2.3984247684 -0.123162268 0.6825935806 0 -0.2034542513 0.2916154412 1.3086531343 0 -0.683695415 -1.5142193525 -0.0297481169 0 -0.8723731487 0.6591318327 -0.9371119034 0 -1.6996114928 1.1004086231 -1.1421844499 0 -2.6417376292 0.6408998898 2.5558917567 0 1.7447809216 0.2070829501 1.1317769447 0 2.3776958321 -1.3295137859 -0.3587024366 0 1.6761753503 1.9332097088 -1.3708288221 0 1.7119870265 1.2956434483 -2.1094735622 0 1.0105643287 -0.3208290513 -2.9666939034 0 0.1991975091 -0.1477365552 -2.4605856702 0 0.7685983754 1.7854298598 -1.0522221437 0 1.4563635144 -1.0053190365 -2.4274962831 0 2.6013819341 0.2212697536 0.6782307428 0 2.469111719 0.9115000059 -0.0035803951 0 -2.2121935825 1.0628098905 3.3126277359 0 -1.287224634 1.0157167893 3.0394752535 0 1.9891259608 -2.0252316679 -0.928297697 0 1.0901399724 -2.1122513788 -0.5765255879 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:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; 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/ CONF21 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 46 661.1093604026 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) -0.0214320559 0.000000 1.421660 0.000000 1.437760 2.319889 0.000000 1.414545 2.320079 2.298475 0.000000 1.454963 2.358869 2.371915 2.362703 0.000000 1.991889 2.305489 2.983159 3.017595 0.959741 0.000000 2.925566 2.037704 2.760947 3.894098 3.915617 3.843763 0.000000 2.955420 4.180548 1.958073 3.195234 3.366622 4.222886 4.632261 0.000000 3.664408 5.034969 3.474258 3.084549 3.853857 4.810697 6.129609 2.232317 0.000000 3.803212 5.004755 3.661620 4.387739 2.882097 3.484505 5.977756 3.040930 3.487391 0.000000 3.912563 5.167604 4.044821 4.237910 2.908349 3.551446 6.414767 3.419319 3.224875 0.976406 0.000000 3.815134 4.997757 4.486371 3.594488 2.936832 3.562837 6.690529 4.197050 3.112573 2.840865 1.959542 0.000000 2.976734 4.077723 3.816061 2.925021 2.029845 2.627075 5.818755 3.926805 3.249672 2.774774 2.120179 0.971814 0.000000 2.969244 4.084403 2.958057 3.747305 1.993636 2.563085 5.094981 2.866001 3.573939 0.973162 1.499218 2.856585 2.458625 0.000000 3.753385 5.030930 4.289038 3.253925 3.227175 4.005783 6.658726 3.771144 2.287764 3.130466 2.336859 0.978773 1.522172 3.186327 0.000000 3.696236 5.011658 2.875672 3.782181 3.855908 4.752404 5.584980 0.969366 1.878881 2.825843 3.117146 4.013732 3.969739 2.966506 3.530032 0.000000 3.688865 5.023373 3.041188 3.978064 3.478605 4.325547 5.722316 1.519834 2.270817 1.882022 2.270592 3.525058 3.508756 2.180630 3.251957 0.979173 0.000000 3.509182 2.891071 2.940355 4.488748 4.474188 4.484362 0.967040 4.598481 6.345783 6.149128 6.697207 7.192392 6.372615 5.334718 7.119304 5.551463 5.738881 0.000000 3.049348 2.843713 2.166709 4.023053 4.014038 4.202798 1.486286 3.672364 5.520812 5.392060 5.965342 6.568124 5.814959 4.643367 6.442021 4.618212 4.835402 0.965607 0.000000 3.743922 5.046131 3.896041 2.865746 3.923527 4.839644 6.379085 3.047432 0.979515 3.995376 3.535561 2.831542 3.012763 4.003272 1.889882 2.828880 3.116068 6.721052 5.977045 0.000000 2.999154 4.208556 3.317508 1.950154 3.414974 4.292303 5.596319 2.954008 1.522473 4.164146 3.788188 2.988048 2.864049 3.939746 2.187581 3.050178 3.372373 6.009321 5.339617 0.969274 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:-.9403,-.6609,.0353;-2.2105,-1.2773,-.1313;-1.1413,.7485,.2364;-.3109,-1.1678,1.1963;-.1149,-.8867,-1.1415;-.6208,-1.3698,-1.7986;-3.7818,.0199,-.1099;.3756,1.9082,.6702;2.0646,.763,1.5752;1.82,1.1155,-1.8857;2.4428,.4164,-1.6086;2.7579,-1.2758,-.6721;1.8086,-1.4386,-.8013;.9757,.6351,-1.8264;2.7954,-.9537,.2514;1.2951,2.2149,.6641;1.578,2.0193,-.2527;-4.0573,.9466,-.0854;-3.2055,1.3805,.0505;2.2773,-.1438,1.8784;1.4079,-.5719,1.8989; 1.1656532 0.5480186 0.5216000 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= 2.29D-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 -783.052099193381 -783.052099193 1 7.806919047196e+02 -3.194253677546e+03 9.694217452864e+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. PT982.100S Wed Jun 28 09:04:56 2023 -24.52259 -24.52256 -24.51799 -19.00522 -18.99709 -18.99510 -18.99390 -18.99239 -18.99003 -6.73505 -1.07487 -1.03320 -1.03000 -0.89918 -0.89093 -0.88413 -0.88343 -0.88098 -0.87002 -0.45478 -0.41562 -0.40490 -0.40037 -0.39779 -0.39682 -0.39330 -0.37514 -0.37147 -0.32390 -0.30522 -0.29530 -0.28836 -0.28197 -0.27943 -0.27419 -0.26254 -0.25900 -0.25259 -0.24699 -0.23351 -0.20312 -0.19834 -0.19147 -0.18935 -0.18833 -0.18190 0.09786 0.12989 0.13203 0.14035 0.19112 0.20120 0.20592 0.21795 0.22152 0.23764 0.24326 0.25368 0.26359 0.26779 0.27097 0.28215 0.28560 0.28849 0.29339 0.29744 0.30367 0.30881 0.31810 0.32282 0.32753 0.33595 0.34322 0.35063 0.36210 0.36634 0.37346 0.37667 0.38170 0.38673 0.39431 0.40155 0.41182 0.41755 0.42313 0.44120 0.44521 0.45886 0.47062 0.48815 0.49896 0.50650 0.53424 0.54730 0.55871 0.56491 0.58537 0.60465 0.62081 0.63035 0.63459 0.63780 0.65169 0.66026 0.66900 0.68035 0.68518 0.69517 0.70872 0.72275 0.73937 0.75648 0.76326 0.78163 0.78728 0.90668 1.06049 1.06750 1.07061 1.10110 1.10381 1.11434 1.12293 1.13995 1.14598 1.14839 1.15127 1.15756 1.16855 1.17617 1.18929 1.19815 1.21295 1.22589 1.24013 1.29310 1.36128 1.37087 1.39266 1.40284 1.41819 1.42354 1.43831 1.44827 1.45098 1.46390 1.48601 1.49751 1.50480 1.51357 1.52345 1.53605 1.54198 1.55089 1.55885 1.56671 1.57494 1.58107 1.59604 1.60755 1.62951 1.63807 1.64218 1.64628 1.67297 1.68153 1.73137 1.75627 1.77743 1.81027 1.84851 1.86537 1.90124 1.92034 1.93109 1.95233 2.12445 2.17127 2.18663 2.19045 2.20278 2.23041 2.27836 2.31179 2.31624 2.33273 2.34837 2.38826 2.39150 2.43706 2.46561 2.47416 2.50925 2.62607 2.69978 2.72192 2.76942 2.77402 2.78476 2.81750 2.82749 2.87521 2.87895 2.94036 3.16473 3.21650 3.24362 3.24623 3.24746 3.25932 3.26276 3.26447 3.27607 3.28341 3.28691 3.32223 3.34574 3.46175 3.48196 3.49220 3.49313 3.51087 3.63715 3.78347 3.79139 3.83665 3.83947 3.90034 3.91629 3.92313 3.93970 3.95086 3.96373 3.96610 3.99057 4.01554 4.03131 4.04370 4.04423 4.04869 4.05466 4.07455 4.09638 4.21606 4.34119 4.35151 4.46242 4.76644 4.78230 5.07100 5.14284 5.15047 5.16740 5.18861 5.19953 5.43935 5.48851 5.51547 5.53166 5.55067 5.60014 5.68438 5.72495 5.77315 5.78287 5.79661 5.82290 6.43539 6.45335 6.50028 6.50827 6.55994 6.60536 6.65814 6.72669 6.76079 14.67143 49.99199 50.02585 50.03184 50.04295 50.04775 50.06528 66.94721 66.96512 66.97006 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 1.166298 -0.495434 -0.541633 -0.478936 -0.921798 0.296842 0.282746 0.287610 0.374461 -0.654902 0.326722 -0.697860 0.342331 0.333492 0.373732 -0.677297 0.366347 -0.563961 0.275310 -0.681692 0.287621 -1.00000 -0.5514 -1.6852 -1.4191 2.2711 -110.3115 -77.2705 -73.8229 4.6948 0.9063 3.6135 -23.1766 9.8645 13.3121 4.6948 0.9063 3.6135 63.3162 -19.4399 -2.8678 -18.9317 -17.7084 2.8693 -32.0860 -14.5499 -2.1065 -5.4284 -2409.7753 -657.2648 -553.0087 227.2723 -16.7565 -23.2649 -10.7487 -2.7261 34.6664 -472.6838 -454.7503 -193.7928 -0.2139 11.4364 -6.6272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0520992 RMSD=1.596e-09 Dipole=-0.7206329,0.2352026,-0.4730309 Quadrupole=-0.6044587,6.5528349,-5.9483762,0.8652501,13.3209434,-5.1616482 PG=C01 [X(B1F3H11O6)] 0 -1.0476430927 -0.1746418148 0.2423029746 0 -2.3984247684 -0.123162268 0.6825935806 0 -0.2034542513 0.2916154412 1.3086531343 0 -0.683695415 -1.5142193525 -0.0297481169 0 -0.8723731487 0.6591318327 -0.9371119034 0 -1.6996114928 1.1004086231 -1.1421844499 0 -2.6417376292 0.6408998898 2.5558917567 0 1.7447809216 0.2070829501 1.1317769447 0 2.3776958321 -1.3295137859 -0.3587024366 0 1.6761753503 1.9332097088 -1.3708288221 0 1.7119870265 1.2956434483 -2.1094735622 0 1.0105643287 -0.3208290513 -2.9666939034 0 0.1991975091 -0.1477365552 -2.4605856702 0 0.7685983754 1.7854298598 -1.0522221437 0 1.4563635144 -1.0053190365 -2.4274962831 0 2.6013819341 0.2212697536 0.6782307428 0 2.469111719 0.9115000059 -0.0035803951 0 -2.2121935825 1.0628098905 3.3126277359 0 -1.287224634 1.0157167893 3.0394752535 0 1.9891259608 -2.0252316679 -0.928297697 0 1.0901399724 -2.1122513788 -0.5765255879 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:-1.0476,-.1746,.2423;-2.3984,-.1232,.6826;-.2035,.2916,1.3087;-.6837,-1.5142,-.0297;-.8724,.6591,-.9371;-1.6996,1.1004,-1.1422;-2.6417,.6409,2.5559;1.7448,.2071,1.1318;2.3777,-1.3295,-.3587;1.6762,1.9332,-1.3708;1.712,1.2956,-2.1095;1.0106,-.3208,-2.9667;.1992,-.1477,-2.4606;.7686,1.7854,-1.0522;1.4564,-1.0053,-2.4275;2.6014,.2213,.6782;2.4691,.9115,-.0036;-2.2122,1.0628,3.3126;-1.2872,1.0157,3.0395;1.9891,-2.0252,-.9283;1.0901,-2.1123,-.5765; 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/ CONF21 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 46 661.1093604026 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) -0.0214320559 0.000000 1.421660 0.000000 1.437760 2.319889 0.000000 1.414545 2.320079 2.298475 0.000000 1.454963 2.358869 2.371915 2.362703 0.000000 1.991889 2.305489 2.983159 3.017595 0.959741 0.000000 2.925566 2.037704 2.760947 3.894098 3.915617 3.843763 0.000000 2.955420 4.180548 1.958073 3.195234 3.366622 4.222886 4.632261 0.000000 3.664408 5.034969 3.474258 3.084549 3.853857 4.810697 6.129609 2.232317 0.000000 3.803212 5.004755 3.661620 4.387739 2.882097 3.484505 5.977756 3.040930 3.487391 0.000000 3.912563 5.167604 4.044821 4.237910 2.908349 3.551446 6.414767 3.419319 3.224875 0.976406 0.000000 3.815134 4.997757 4.486371 3.594488 2.936832 3.562837 6.690529 4.197050 3.112573 2.840865 1.959542 0.000000 2.976734 4.077723 3.816061 2.925021 2.029845 2.627075 5.818755 3.926805 3.249672 2.774774 2.120179 0.971814 0.000000 2.969244 4.084403 2.958057 3.747305 1.993636 2.563085 5.094981 2.866001 3.573939 0.973162 1.499218 2.856585 2.458625 0.000000 3.753385 5.030930 4.289038 3.253925 3.227175 4.005783 6.658726 3.771144 2.287764 3.130466 2.336859 0.978773 1.522172 3.186327 0.000000 3.696236 5.011658 2.875672 3.782181 3.855908 4.752404 5.584980 0.969366 1.878881 2.825843 3.117146 4.013732 3.969739 2.966506 3.530032 0.000000 3.688865 5.023373 3.041188 3.978064 3.478605 4.325547 5.722316 1.519834 2.270817 1.882022 2.270592 3.525058 3.508756 2.180630 3.251957 0.979173 0.000000 3.509182 2.891071 2.940355 4.488748 4.474188 4.484362 0.967040 4.598481 6.345783 6.149128 6.697207 7.192392 6.372615 5.334718 7.119304 5.551463 5.738881 0.000000 3.049348 2.843713 2.166709 4.023053 4.014038 4.202798 1.486286 3.672364 5.520812 5.392060 5.965342 6.568124 5.814959 4.643367 6.442021 4.618212 4.835402 0.965607 0.000000 3.743922 5.046131 3.896041 2.865746 3.923527 4.839644 6.379085 3.047432 0.979515 3.995376 3.535561 2.831542 3.012763 4.003272 1.889882 2.828880 3.116068 6.721052 5.977045 0.000000 2.999154 4.208556 3.317508 1.950154 3.414974 4.292303 5.596319 2.954008 1.522473 4.164146 3.788188 2.988048 2.864049 3.939746 2.187581 3.050178 3.372373 6.009321 5.339617 0.969274 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:-.9403,-.6609,.0353;-2.2105,-1.2773,-.1313;-1.1413,.7485,.2364;-.3109,-1.1678,1.1963;-.1149,-.8867,-1.1415;-.6208,-1.3698,-1.7986;-3.7818,.0199,-.1099;.3756,1.9082,.6702;2.0646,.763,1.5752;1.82,1.1155,-1.8857;2.4428,.4164,-1.6086;2.7579,-1.2758,-.6721;1.8086,-1.4386,-.8013;.9757,.6351,-1.8264;2.7954,-.9537,.2514;1.2951,2.2149,.6641;1.578,2.0193,-.2527;-4.0573,.9466,-.0854;-3.2055,1.3805,.0505;2.2773,-.1438,1.8784;1.4079,-.5719,1.8989; 1.1656532 0.5480186 0.5216000 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 -783.056254713526 -783.092478063411 -0.036223349885 -783.092684445306 -0.000206381895 -783.093034328935 -0.000349883629 -783.093057774288 -0.000023445353 -783.093058946386 -0.000001172098 -783.093059036773 -0.000000090387 -783.093059052834 -0.000000016061 -783.093059052932 -0.000000000098 -783.093059052990 -0.000000000058 -783.093059053 10 7.805543971579e+02 -3.194545089395e+03 9.698097048378e+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. PT1195.500S Wed Jun 28 09:07:26 2023 -24.51787 -24.51728 -24.51340 -18.99982 -18.99495 -18.99293 -18.99293 -18.99024 -18.98801 -6.72191 -1.06811 -1.02719 -1.02407 -0.89468 -0.88566 -0.88110 -0.87939 -0.87674 -0.86620 -0.44813 -0.41022 -0.40075 -0.39660 -0.39416 -0.39319 -0.38864 -0.36978 -0.36587 -0.31959 -0.30172 -0.29170 -0.28668 -0.27992 -0.27766 -0.27116 -0.26025 -0.25726 -0.25015 -0.24344 -0.22958 -0.19926 -0.19643 -0.18987 -0.18793 -0.18776 -0.18047 0.09908 0.13012 0.13203 0.14064 0.19012 0.20014 0.20508 0.21505 0.21867 0.23634 0.24169 0.25216 0.26115 0.26748 0.26763 0.27986 0.28224 0.28573 0.28986 0.29457 0.30063 0.30581 0.31469 0.32089 0.32325 0.33100 0.34100 0.35005 0.35371 0.36046 0.37201 0.37438 0.37861 0.38143 0.38446 0.39301 0.39921 0.40864 0.41915 0.42405 0.43487 0.45353 0.46156 0.46499 0.48514 0.50267 0.50943 0.51978 0.52992 0.53510 0.54364 0.55492 0.56091 0.57954 0.59344 0.60817 0.61038 0.62171 0.62973 0.63210 0.64162 0.64911 0.66205 0.66557 0.67786 0.69211 0.70495 0.71783 0.72409 0.74253 0.75321 0.75393 0.77682 0.78931 0.79866 0.81844 0.82528 0.83805 0.85063 0.86848 0.87944 0.89605 0.90609 0.90718 0.93033 0.93506 0.96782 0.97468 0.99318 1.00164 1.01630 1.02638 1.03607 1.04025 1.04255 1.06770 1.07367 1.07573 1.08173 1.10123 1.10621 1.10879 1.12622 1.13122 1.13433 1.13738 1.14811 1.15553 1.15889 1.16998 1.17176 1.18594 1.19305 1.20315 1.21896 1.22380 1.23146 1.23849 1.24845 1.26078 1.27979 1.28612 1.30617 1.31814 1.32509 1.33368 1.33922 1.34771 1.35276 1.35542 1.36908 1.39268 1.40951 1.41025 1.42417 1.43160 1.44651 1.45402 1.45942 1.47121 1.47254 1.49224 1.49789 1.50079 1.51642 1.52611 1.55218 1.56037 1.57130 1.57670 1.59778 1.60416 1.61141 1.62851 1.63765 1.64357 1.66956 1.67873 1.70479 1.72647 1.74119 1.75493 1.76274 1.77986 1.79233 1.80536 1.83134 1.83631 1.87986 1.90005 1.91148 1.91902 1.97054 2.00707 2.01519 2.03697 2.08158 2.11676 2.12114 2.13296 2.14945 2.16524 2.19301 2.21032 2.22086 2.24722 2.28929 2.29353 2.31993 2.32666 2.34410 2.36593 2.41635 2.46794 2.60997 2.63137 2.66899 2.75874 2.77811 2.80180 2.81453 2.84402 2.85448 2.87012 2.87591 2.89568 2.93165 2.95113 2.99720 3.00957 3.04444 3.15784 3.22209 3.22678 3.26866 3.30215 3.31023 3.33701 3.34777 3.36973 3.37305 3.39371 3.41132 3.42770 3.46388 3.47847 3.48443 3.51506 3.52299 3.55766 3.56762 3.58477 3.58829 3.59655 3.59899 3.60665 3.62235 3.66854 3.68117 3.68917 3.70801 3.73504 3.74882 3.88943 4.00878 4.02152 4.03755 4.04309 4.06018 4.09186 4.11901 4.16228 4.19767 4.24299 4.25407 4.25809 4.28070 4.30996 4.32185 4.36226 4.36474 4.40865 4.42930 4.45311 4.46901 4.47376 4.48363 4.70873 4.78776 4.79613 4.79719 4.80005 4.80785 4.82709 4.84502 4.85743 4.86637 4.87878 4.88486 4.89374 4.91900 4.95540 4.97612 4.98864 5.00032 5.01453 5.03742 5.04556 5.06488 5.09799 5.10818 5.12610 5.13104 5.13848 5.14401 5.14998 5.15368 5.16804 5.18015 5.22097 5.25657 5.27991 5.31039 5.31780 5.33343 5.35373 5.35659 5.35975 5.37440 5.38467 5.39691 5.40090 5.41896 5.44122 5.44587 5.45507 5.46210 5.50142 5.51464 5.54547 5.56307 5.57602 5.58602 5.58756 5.58867 5.59219 5.60407 5.64956 5.70836 5.73087 5.73336 5.73916 5.74075 5.75238 5.76038 5.78560 5.79114 5.80735 5.81607 5.84339 5.89574 5.90748 5.93472 5.97830 5.98589 6.08865 6.20282 6.54793 6.59548 6.62300 6.66094 6.69818 6.73408 6.77706 6.78029 6.78350 6.79048 6.80528 6.83699 6.84747 6.87638 6.90988 6.98271 6.98713 7.05022 7.07616 7.08984 7.11493 7.14027 7.14442 7.15046 7.17969 7.18392 7.19207 7.21340 7.21949 7.23212 7.24417 7.26317 7.35204 7.46015 7.48174 7.50328 7.54424 7.56408 7.80499 8.16619 8.19729 14.46023 14.46294 14.48848 14.49430 14.49780 14.50389 14.50975 14.51466 14.52363 14.54080 14.55445 14.56181 14.57099 14.57838 14.59998 14.60912 14.64712 14.65492 14.74430 14.76706 14.80147 14.81001 14.81944 14.83447 15.09616 15.22691 15.22746 15.22803 15.23904 15.25601 16.13595 19.46534 19.48649 19.50193 19.50588 19.50807 19.52393 19.55255 19.55858 19.58429 19.60576 19.64258 19.70022 19.71117 19.76042 19.76599 50.12303 50.15755 50.16067 50.17356 50.17963 50.30944 67.10335 67.18672 67.20148 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 1.293789 -0.539297 -0.539903 -0.553130 -0.769642 0.248988 0.304894 0.288514 0.354147 -0.676001 0.326636 -0.716511 0.316907 0.316157 0.366910 -0.662911 0.352907 -0.636956 0.303744 -0.677754 0.298510 -1.00000 -0.4099 -1.5321 -1.3540 2.0854 -107.9308 -76.4212 -73.2655 4.4895 0.9339 3.4673 -22.0583 9.4513 12.6070 4.4895 0.9339 3.4673 60.9917 -18.0806 -2.6236 -17.9604 -16.1517 2.8716 -30.2854 -13.7936 -1.9810 -5.1005 -2354.3353 -652.0604 -550.2189 212.7967 -14.7208 -20.7184 -9.5956 -1.7653 32.3234 -464.6877 -447.9063 -191.2841 -0.2321 10.6835 -5.8041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-252 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF21 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.0930591 RMSD=3.325e-09 Dipole=-0.6351826,0.2312236,-0.4650082 Quadrupole=-0.5188717,6.2034223,-5.6845506,0.804362,12.7077123,-4.8676008 PG=C01 [X(B1F3H11O6)] 0 -1.0476430927 -0.1746418148 0.2423029746 0 -2.3984247684 -0.123162268 0.6825935806 0 -0.2034542513 0.2916154412 1.3086531343 0 -0.683695415 -1.5142193525 -0.0297481169 0 -0.8723731487 0.6591318327 -0.9371119034 0 -1.6996114928 1.1004086231 -1.1421844499 0 -2.6417376292 0.6408998898 2.5558917567 0 1.7447809216 0.2070829501 1.1317769447 0 2.3776958321 -1.3295137859 -0.3587024366 0 1.6761753503 1.9332097088 -1.3708288221 0 1.7119870265 1.2956434483 -2.1094735622 0 1.0105643287 -0.3208290513 -2.9666939034 0 0.1991975091 -0.1477365552 -2.4605856702 0 0.7685983754 1.7854298598 -1.0522221437 0 1.4563635144 -1.0053190365 -2.4274962831 0 2.6013819341 0.2212697536 0.6782307428 0 2.469111719 0.9115000059 -0.0035803951 0 -2.2121935825 1.0628098905 3.3126277359 0 -1.287224634 1.0157167893 3.0394752535 0 1.9891259608 -2.0252316679 -0.928297697 0 1.0901399724 -2.1122513788 -0.5765255879