Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF5 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,-.7849,1.3024;-1.4798,-.4856,2.0893;.2247,.4259,.8448;.5841,-1.452,2.1021;-.7188,-1.5637,.1269;-1.26,-2.3152,.3762;2.5395,-1.8312,1.2569;-2.8659,1.9584,.4287;2.3316,.8095,-1.323;-1.3863,2.9963,.1653;-1.2289,2.8508,-.793;3.5429,.8028,.076;3.5537,-.1651,.2566;-.7655,2.3994,.5926;2.968,1.1519,.7613;-3.4884,1.2074,.5131;-3.0604,.6336,1.1565;3.2269,-1.8623,.583;2.7336,-2.1119,-.2279;1.4919,.6257,-1.7907;.8728,.5333,-1.0569;-2.4486,-.0243,-1.7792;-1.8186,-.584,-1.306;-2.9647,.3833,-1.0557;-.9698,2.2232,-2.4421;-1.5175,1.4147,-2.351;-.0633,1.8977,-2.498;1.5522,-2.24,-1.5723;1.6214,-1.3361,-1.9213;.7381,-2.196,-1.0474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229306/Gau-12552.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229306/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF5 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 -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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 20 21 22 22 22 25 25 28 28 2 3 4 5 17 21 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 27 29 27 23 24 26 26 27 29 30 1.4036 1.419 1.4035 1.4559 2.1496 2.0119 0.9591 2.0549 1.9751 0.9632 1.8265 0.9791 1.8505 0.9786 0.9819 0.9613 1.7835 0.9847 0.9601 1.759 0.9625 1.8479 0.9814 1.7943 0.9646 2.13 1.9704 2.1942 0.9665 0.9777 1.8068 0.9808 0.9648 0.9715 0.9696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 1 6 6 23 10 12 8 8 11 9 9 13 8 8 17 2 7 7 13 9 9 9 21 27 3 3 23 23 24 16 11 11 26 20 21 19 19 29 20 5 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 9 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 21 21 22 22 22 24 25 25 25 27 27 28 28 28 29 30 3 4 5 4 5 5 17 21 6 23 30 23 30 30 16 20 11 14 14 13 15 15 17 24 24 16 13 19 19 21 27 29 29 29 20 27 24 26 26 22 26 27 27 25 25 29 30 30 28 28 109.0699 108.5587 111.5826 108.3394 107.3345 111.8694 117.1322 118.8428 110.463 116.1701 117.8962 104.6445 108.661 97.6365 164.4444 157.2683 100.7432 96.095 103.7913 98.588 98.4174 103.479 103.4247 95.0851 100.1129 158.0404 103.3664 103.1496 100.6842 101.8325 132.3049 99.3383 89.8425 128.3565 158.5942 121.0993 102.8947 106.2792 100.0286 164.5266 97.0653 107.9837 104.5886 150.2642 124.9359 98.9663 98.2755 102.2437 153.8873 162.8778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 18 5 22 10 12 18 5 22 11 13 19 23 26 11 13 19 23 26 25 18 28 22 25 25 18 28 22 25 1 1 1 10 3 1 1 1 10 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.5299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.9015 166.8495 170.6661 168.2977 176.0673 177.5761 173.8653 191.8458 186.1036 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 30 30 1 6 23 16 16 10 10 20 20 12 12 12 8 8 14 14 9 9 15 15 8 24 8 17 7 7 13 13 9 29 9 29 9 21 27 3 23 26 23 23 24 24 11 11 26 26 19 30 19 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 21 22 22 22 22 22 22 25 25 25 25 28 28 28 28 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 17 21 21 22 22 22 22 22 22 30 30 30 10 10 16 16 12 12 20 20 20 25 25 25 25 18 18 18 18 17 17 24 24 28 28 28 28 21 21 27 27 29 29 29 27 24 24 25 25 25 25 27 27 27 27 29 29 30 30 17 17 17 21 21 21 6 23 30 6 23 30 6 23 30 16 20 27 24 26 24 26 24 26 28 28 28 11 14 17 24 13 15 21 27 29 26 27 26 27 7 19 7 19 2 2 22 22 29 30 29 30 3 3 25 25 28 28 28 25 16 16 11 27 11 27 20 21 20 21 20 20 5 5 59.1037 176.9589 -59.3056 -138.3584 103.6483 -17.3197 -50.108 68.8417 -175.8377 -169.55 -50.6003 64.7203 71.7348 -169.3155 -53.9949 -18.9644 -116.1658 115.1184 -39.949 61.5542 79.5846 -178.9122 -167.3678 -65.8645 -41.6453 -168.251 83.4173 66.0057 -39.3183 55.2283 -46.4535 53.8728 -51.2357 24.3483 112.7021 -67.4628 -18.8368 -125.2066 78.2294 -28.1404 -92.8799 12.3389 6.2717 111.4905 -47.4336 50.3329 51.5963 -53.0372 105.2217 2.3345 0.9869 -101.9003 -4.288 95.2215 -110.8802 69.3273 79.1766 -22.7907 -100.9789 -25.1997 43.7625 -65.6591 -81.0452 27.3085 24.1092 132.4628 56.7164 49.7965 -45.8817 -52.8016 -59.9936 40.571 65.6441 -35.4676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1065.8408758892 30 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= 388 RedAO= T EigKep= 2.27D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 28 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00085 0.00275 0.00356 0.00618 0.00691 0.00788 0.00852 0.00918 0.01025 0.01124 0.01303 0.01497 0.01576 0.01639 0.01918 0.02035 0.02120 0.02442 0.02598 0.02920 0.03235 0.03332 0.03540 0.03892 0.04153 0.04402 0.04485 0.04917 0.05120 0.05335 0.05437 0.05471 0.05646 0.05790 0.06060 0.06126 0.06319 0.06576 0.06796 0.07168 0.07670 0.07909 0.07994 0.08384 0.08723 0.09156 0.09529 0.09814 0.10064 0.10386 0.11151 0.11605 0.12037 0.12978 0.13366 0.14262 0.14644 0.16405 0.17029 0.17689 0.18798 0.24164 0.34462 0.38341 0.42212 0.43562 0.44451 0.47557 0.47945 0.48457 0.48890 0.49722 0.50076 0.50801 0.50979 0.51612 0.52881 0.53439 0.54573 0.55150 0.55509 0.55660 0.55949 -2.08506550e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67195 2.70830 2.67965 2.75309 3.78073 3.46302 1.81698 3.69155 3.57811 1.83362 3.51805 1.85263 3.55319 1.84801 1.85806 1.82713 3.46000 1.87005 1.81692 3.30619 1.82972 3.55306 1.85690 3.46850 1.83675 3.74319 3.71418 4.16092 1.83747 1.85056 3.49735 1.85416 1.83542 1.84161 1.84287 1.90440 1.90117 1.94395 1.88588 1.87446 1.95249 2.05212 2.18142 1.91902 1.98898 2.04330 1.86003 1.95469 1.67997 2.82139 2.74515 1.79405 1.65036 1.79881 1.68721 1.96064 1.83391 1.80415 1.66300 1.74948 2.78149 1.94836 1.79803 1.77958 1.79463 2.39816 1.77506 1.58186 2.07563 3.09330 2.06412 1.79093 1.85414 1.78653 2.83797 1.68930 1.83872 1.82395 2.68276 2.23108 1.71828 1.70208 1.78751 2.65641 2.86523 2.89407 3.02933 2.89144 2.98596 2.92673 3.09333 3.00434 2.98197 3.30695 3.27192 0.95638 3.01147 -1.10997 -2.61127 1.60723 -0.50190 -0.87059 1.21617 -3.12683 -2.95483 -0.86807 1.07211 1.26178 -2.93464 -0.99446 -0.20229 -1.75268 1.93786 -0.70787 1.11272 1.37351 -3.08909 -2.87278 -1.05219 -0.47342 -2.71266 1.63818 1.19374 -0.63039 0.93573 -0.84199 0.44903 -1.45929 0.58469 2.39753 -1.04488 -0.33116 -2.17508 1.33410 -0.50982 -1.34436 0.53660 0.64093 2.52189 -0.93003 0.78031 0.98463 -0.84163 1.76333 -0.03124 -0.20423 -1.99880 -0.18076 1.60218 -2.11052 1.36896 1.43427 -0.36756 -1.93850 -0.14605 0.72683 -1.19335 -1.43005 0.40797 0.40999 2.24801 0.85638 0.73873 -0.91339 -1.03103 -0.87271 0.86711 0.95346 -0.79919 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 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0.00007 -0.00010 -0.00009 0.00019 0.00008 0.00005 -0.00001 -0.00009 0.00007 -0.00023 0.00003 0.00105 0.00005 -0.00014 -0.00029 -0.00016 0.00010 0.00037 0.00083 0.00079 0.00080 -0.00008 -0.00004 -0.00005 -0.00016 -0.00012 -0.00044 -0.00010 -0.00005 -0.00037 -0.00013 -0.00009 -0.00040 -0.00239 0.00268 -0.00073 -0.00012 0.00006 -0.00006 0.00012 0.00010 0.00029 0.00081 0.00061 0.00046 -0.00022 -0.00024 -0.00006 0.00027 0.00034 0.00044 -0.00031 -0.00023 -0.00025 -0.00031 -0.00042 -0.00038 -0.00050 -0.00018 -0.00006 -0.00059 -0.00047 0.00213 0.00175 0.00065 0.00069 -0.00004 -0.00011 -0.00011 -0.00018 -0.00263 -0.00261 0.00059 0.00047 -0.00046 -0.00044 -0.00020 0.00050 -0.00152 -0.00094 0.00052 0.00056 0.00040 0.00044 -0.00046 -0.00009 -0.00067 -0.00030 0.00041 0.00055 -0.00044 -0.00066 2.67194 2.70830 2.67971 2.75300 3.78099 3.46295 1.81696 3.69040 3.57892 1.83361 3.51832 1.85262 3.55346 1.84800 1.85810 1.82712 3.45948 1.86996 1.81692 3.30690 1.82972 3.55331 1.85692 3.46797 1.83674 3.74380 3.71422 4.16118 1.83753 1.85055 3.49698 1.85420 1.83540 1.84160 1.84282 1.90429 1.90118 1.94400 1.88589 1.87452 1.95247 2.05249 2.18178 1.91910 1.98877 2.04311 1.86013 1.95494 1.67994 2.82156 2.74531 1.79416 1.65026 1.79884 1.68716 1.96034 1.83391 1.80422 1.66268 1.74923 2.78113 1.94838 1.79805 1.77991 1.79462 2.39888 1.77509 1.58180 2.07492 3.09330 2.06399 1.79094 1.85358 1.78659 2.83784 1.68946 1.83875 1.82403 2.68266 2.23099 1.71847 1.70216 1.78755 2.65640 2.86513 2.89414 3.02910 2.89146 2.98701 2.92678 3.09319 3.00405 2.98182 3.30705 3.27229 0.95721 3.01226 -1.10917 -2.61135 1.60718 -0.50195 -0.87075 1.21605 -3.12727 -2.95493 -0.86812 1.07174 1.26165 -2.93473 -0.99486 -0.20468 -1.75000 1.93714 -0.70799 1.11278 1.37344 -3.08897 -2.87267 -1.05190 -0.47262 -2.71204 1.63863 1.19352 -0.63063 0.93567 -0.84171 0.44937 -1.45885 0.58438 2.39730 -1.04514 -0.33147 -2.17551 1.33372 -0.51033 -1.34454 0.53653 0.64035 2.52142 -0.92790 0.78207 0.98528 -0.84094 1.76329 -0.03135 -0.20434 -1.99898 -0.18339 1.59957 -2.10994 1.36943 1.43381 -0.36800 -1.93871 -0.14555 0.72531 -1.19429 -1.42953 0.40853 0.41039 2.24845 0.85592 0.73864 -0.91405 -1.03133 -0.87230 0.86767 0.95302 -0.79986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001370 0.000394 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.039122e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 20 21 22 22 22 25 25 28 28 2 3 4 5 17 21 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 27 29 27 23 24 26 26 27 29 30 1.4139 1.4332 1.418 1.4569 2.0007 1.8325 0.9615 1.9535 1.8935 0.9703 1.8617 0.9804 1.8803 0.9779 0.9832 0.9669 1.831 0.9896 0.9615 1.7496 0.9682 1.8802 0.9826 1.8354 0.972 1.9808 1.9655 2.2019 0.9723 0.9793 1.8507 0.9812 0.9713 0.9745 0.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 1 6 6 23 10 12 8 8 11 9 9 13 8 8 17 2 7 7 13 9 9 9 21 27 3 3 23 23 24 16 11 11 26 20 21 19 19 29 20 5 1 1 1 1 1 1 2 3 5 5 5 5 5 5 8 9 10 10 10 12 12 12 16 16 16 17 18 18 18 20 20 20 20 20 21 21 22 22 22 24 25 25 25 27 27 28 28 28 29 30 3 4 5 4 5 5 17 21 6 23 30 23 30 30 16 20 11 14 14 13 15 15 17 24 24 16 13 19 19 21 27 29 29 29 20 27 24 26 26 22 26 27 27 25 25 29 30 30 28 28 109.1139 108.9289 111.38 108.0532 107.3986 111.8695 117.5781 124.986 109.9519 113.96 117.0726 106.5721 111.9953 96.2552 161.6539 157.2855 102.7913 94.5585 103.0644 96.6703 112.3362 105.0752 103.3704 95.2826 100.2379 159.3678 111.6329 103.0197 101.9625 102.8246 137.4045 101.7033 90.634 118.9249 177.233 118.2652 102.6128 106.2343 102.3605 162.604 96.7898 105.3509 104.5049 153.7108 127.8317 98.4503 97.5223 102.4166 152.201 164.1654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 18 5 22 10 12 18 5 11 13 19 23 26 11 13 19 23 25 18 28 22 25 25 18 28 22 1 1 1 10 3 1 1 1 10 -1 -1 -1 -1 -1 -2 -2 -2 -2 165.8182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.568 165.6671 171.0828 167.6891 177.235 172.136 170.8543 189.4742 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 30 30 1 6 23 16 16 10 10 20 20 12 12 12 8 8 14 14 9 9 15 15 8 24 8 17 7 7 13 13 9 29 9 29 9 21 27 3 23 26 23 23 24 24 11 11 26 26 19 30 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 21 22 22 22 22 22 22 25 25 25 25 28 28 28 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 17 21 21 22 22 22 22 22 22 30 30 30 10 10 16 16 12 12 20 20 20 25 25 25 25 18 18 18 18 17 17 24 24 28 28 28 28 21 21 27 27 29 29 29 27 24 24 25 25 25 25 27 27 27 27 29 29 30 17 17 17 21 21 21 6 23 30 6 23 30 6 23 30 16 20 27 24 26 24 26 24 26 28 28 28 11 14 17 24 13 15 21 27 29 26 27 26 27 7 19 7 19 2 2 22 22 29 30 29 30 3 3 25 25 28 28 28 25 16 16 11 27 11 27 20 21 20 21 20 20 5 54.7968 172.5445 -63.5967 -149.6147 92.0874 -28.7566 -49.8809 69.6815 -179.1543 -169.2992 -49.7368 61.4274 72.2949 -168.1427 -56.9785 -11.5904 -100.4211 111.0314 -40.5578 63.7541 78.6961 -176.992 -164.5979 -60.286 -27.1252 -155.4238 93.8606 68.3962 -36.1189 53.6132 -48.2423 25.7274 -83.6112 33.5003 137.3683 -59.8675 -18.9741 -124.6231 76.4381 -29.2108 -77.026 30.7447 36.7228 144.4935 -53.2868 44.7086 56.4149 -48.2217 101.0313 -1.7901 -11.7014 -114.5228 -10.357 91.7984 -120.9239 78.4358 82.1776 -21.0598 -111.068 -8.3679 41.6442 -68.3737 -81.9357 23.3751 23.4905 128.8013 49.0669 42.3263 -52.3332 -59.0738 -50.0028 49.682 54.629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332162086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3568,-.7849,1.3024;-1.4798,-.4856,2.0893;.2247,.4259,.8448;.5841,-1.452,2.1021;-.7188,-1.5637,.1269;-1.26,-2.3152,.3762;2.5395,-1.8312,1.2569;-2.8659,1.9584,.4287;2.3316,.8095,-1.323;-1.3863,2.9963,.1653;-1.2289,2.8508,-.793;3.5429,.8028,.076;3.5537,-.1651,.2566;-.7655,2.3995,.5926;2.968,1.1518,.7613;-3.4884,1.2074,.5132;-3.0604,.6336,1.1565;3.2269,-1.8623,.583;2.7336,-2.1119,-.2279;1.4919,.6257,-1.7907;.8728,.5333,-1.0568;-2.4486,-.0243,-1.7792;-1.8186,-.584,-1.306;-2.9647,.3833,-1.0557;-.9698,2.2232,-2.4421;-1.5175,1.4147,-2.351;-.0633,1.8977,-2.498;1.5522,-2.24,-1.5723;1.6214,-1.3361,-1.9213;.7381,-2.196,-1.0474; 0.000000 1.403561 0.000000 1.418962 2.298876 0.000000 1.403506 2.278982 2.288346 0.000000 1.455858 2.364908 2.316028 2.368878 0.000000 2.003903 2.516116 3.152369 2.669203 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5.280740 3.468145 5.543652 4.307622 5.184574 5.544938 4.120821 2.780631 3.164500 2.288516 4.598924 4.887333 3.153706 4.874227 4.674167 4.913594 5.559865 5.114744 1.980809 2.201864 3.189264 3.303896 3.630624 0.971263 1.543837 0.000000 3.654058 4.989156 3.721259 3.812786 2.844128 3.388872 3.047450 6.275921 3.187650 6.035191 5.648511 4.034273 3.471075 5.375168 4.742095 6.313971 5.940626 2.790065 1.835450 2.863821 2.895265 4.418022 3.630449 5.105444 4.935856 4.584414 4.255511 0.000000 3.743811 5.073033 3.443398 4.090707 3.086285 3.816961 3.326456 5.913074 2.366250 5.452611 4.977492 3.536507 3.191330 4.853708 4.256925 6.082010 5.814848 3.031139 2.200979 1.965461 2.202278 4.149651 3.487610 4.853697 4.159892 3.944714 3.398917 0.974538 0.000000 2.866802 4.128825 3.170840 3.203203 1.893455 2.423504 2.956455 5.550110 3.505717 5.536512 5.231746 4.440857 3.846636 4.873163 5.004685 5.496478 5.077993 3.016961 2.188274 3.026650 2.768769 3.740965 2.864838 4.349584 4.697258 4.210703 4.162330 0.975203 1.519684 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0425,-1.589,-.2286;1.1687,-2.3108,-.6867;.0164,-.3057,-.8661;-1.134,-2.2881,-.6;.1069,-1.3603,1.2087;.2937,-2.1861,1.6643;-2.8172,-1.3544,-.3874;3.3486,-.0324,-.9482;-1.8632,2.1513,-.3197;2.3151,1.2563,-1.8065;2.1646,1.9217,-1.0984;-3.3323,1.6525,-1.3819;-3.473,.7625,-.9728;1.5043,.7298,-1.7874;-3.0806,1.4723,-2.2922;3.6233,-.754,-.344;2.9622,-1.4432,-.5032;-3.5032,-.7413,-.0792;-3.1703,-.4613,.8019;-1.074,2.0265,.2443;-.6707,1.2224,-.1239;2.2969,.4449,1.8495;1.4969,-.0988,1.7497;2.9133,.0386,1.2062;1.697,2.8014,.4377;1.9168,2.0746,1.0591;.7263,2.8312,.4317;-2.1012,.1602,2.1582;-1.8149,.9946,1.744;-1.3383,-.4259,1.9983; 0.5763253 0.3797143 0.3143219 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 2.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -5.79687192e-01 -8.18368008e-01 8.65815692e-02 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000974221 -0.001654626 -0.001421073 -0.008874161 0.002295489 0.002634964 0.003514469 0.008586683 -0.005975116 0.008389063 -0.005429126 0.003498384 0.000612958 -0.000250042 -0.006754657 -0.001267822 -0.001303507 0.001241272 -0.004446779 -0.000228696 0.004173092 0.000736253 0.002570098 0.000688222 0.001545475 0.000875017 0.000354366 -0.003410766 0.002371569 0.000756488 0.001186896 0.000538055 -0.001930708 0.001598909 0.001287003 -0.002986716 0.000820484 -0.001675180 0.001216256 0.003867336 -0.003470068 0.002235215 -0.001769215 0.001788969 0.002888176 -0.002597092 0.000009988 -0.003059318 0.002468275 -0.003342622 0.004241819 0.003401024 0.000623419 -0.000860455 -0.000825968 -0.001802370 -0.001310192 -0.000747039 0.000045299 -0.004339479 -0.003030916 -0.000482575 0.005254018 -0.000556596 0.001768572 -0.003586584 0.003091113 -0.003740385 0.003222368 -0.002307894 0.000243013 0.002049978 -0.001668996 0.002842838 0.000038260 -0.000818457 -0.002266852 -0.000988429 0.004363502 -0.001656352 -0.000955139 0.002849615 -0.002201508 -0.000843563 -0.000412796 0.002940415 -0.002262636 -0.004736651 0.000717485 0.002781187 0.008874161 0.002985522 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50074570310 -1012.50074618302 -0.000000479925 -1012.50074617950 0.000000003527 -1012.50074619135 -0.000000011849 -1012.50074619159 -0.000000000248 -1012.50074619159 0.000000000003 -1012.50074619 6 1.009393138014e+03 -4.559800978047e+03 1.466446612823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT21831.800S Tue Aug 1 18:38:06 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.933777 -0.416417 -0.465446 -0.395667 -0.860478 0.265597 0.279759 0.374817 0.400774 -0.668463 0.400467 -0.663431 0.403881 0.273899 0.255464 -0.677792 0.283190 -0.674321 0.371942 -0.748561 0.326665 -0.711038 0.350118 0.366576 -0.723277 0.377166 0.330634 -0.670756 0.338691 0.342228 -1.00000 -24.54849 -24.53682 -24.53582 -19.02634 -19.02600 -19.01963 -19.01318 -19.00887 -19.00216 -19.00196 -18.99790 -18.99630 -6.75378 -1.09522 -1.05480 -1.04765 -0.92221 -0.91444 -0.90849 -0.90388 -0.90170 -0.89081 -0.88894 -0.88681 -0.87521 -0.47748 -0.44235 -0.43476 -0.43052 -0.41735 -0.41560 -0.41280 -0.41047 -0.40474 -0.40157 -0.39426 -0.39073 -0.33653 -0.32556 -0.31683 -0.31172 -0.30670 -0.29687 -0.29580 -0.29463 -0.28697 -0.28334 -0.27812 -0.27096 -0.26391 -0.26153 -0.25282 -0.22398 -0.22087 -0.21831 -0.21161 -0.20502 -0.20161 -0.19794 -0.19538 -0.18774 0.08596 0.10470 0.12530 0.12800 0.15633 0.17263 0.17851 0.18534 0.19217 0.21076 0.21814 0.22644 0.23018 0.23241 0.23404 0.24098 0.24749 0.25536 0.25983 0.26832 0.27184 0.27671 0.28349 0.28521 0.28974 0.29880 0.30444 0.30808 0.31513 0.32100 0.32474 0.33014 0.33536 0.33954 0.34045 0.34635 0.34752 0.34998 0.35338 0.35869 0.36482 0.36689 0.37521 0.37833 0.38295 0.38543 0.38919 0.39201 0.39474 0.40026 0.40698 0.41799 0.41911 0.43149 0.43451 0.44614 0.46356 0.47089 0.47456 0.50064 0.52152 0.52640 0.53526 0.55483 0.56085 0.57904 0.59372 0.59573 0.59969 0.61430 0.62527 0.63163 0.63802 0.64122 0.64409 0.65355 0.65869 0.67802 0.68284 0.68418 0.69445 0.70485 0.71152 0.71459 0.73013 0.73977 0.75078 0.75419 0.76076 0.76905 0.78737 0.79943 0.81833 0.86752 1.05060 1.05651 1.06968 1.07386 1.07965 1.08660 1.09190 1.10841 1.11292 1.11804 1.12666 1.12781 1.13739 1.13959 1.14857 1.15007 1.16551 1.17287 1.17898 1.18463 1.18839 1.19721 1.21064 1.21650 1.23644 1.24663 1.25037 1.27440 1.30828 1.34722 1.35723 1.36741 1.36939 1.37780 1.38393 1.39772 1.40561 1.41915 1.42749 1.44647 1.45756 1.46167 1.46762 1.47848 1.48968 1.49995 1.50222 1.50919 1.52236 1.52767 1.53394 1.53573 1.55066 1.55151 1.56632 1.58142 1.58837 1.59359 1.60195 1.61677 1.62587 1.64587 1.64865 1.66124 1.68036 1.69470 1.71499 1.71945 1.73494 1.75231 1.76268 1.77938 1.79836 1.80227 1.81454 1.84376 1.85631 1.87116 1.87586 1.89002 1.90181 1.91730 1.92682 1.95105 2.07821 2.11879 2.14408 2.19456 2.22042 2.25909 2.27022 2.30459 2.30874 2.32689 2.34597 2.34857 2.36171 2.38610 2.38852 2.42519 2.44575 2.46919 2.47346 2.48057 2.52201 2.52821 2.53933 2.62359 2.71619 2.72432 2.76037 2.77581 2.77979 2.79060 2.79284 2.81445 2.84456 2.85082 2.85873 2.88504 2.90021 2.90467 2.92064 2.92857 3.16254 3.19375 3.20234 3.21073 3.22693 3.23074 3.23379 3.23930 3.24691 3.24979 3.25567 3.26429 3.26529 3.26827 3.28229 3.29501 3.31150 3.33109 3.33841 3.41451 3.44603 3.46178 3.46264 3.46376 3.47747 3.48367 3.50034 3.61820 3.79002 3.79370 3.80245 3.82129 3.83951 3.85323 3.87014 3.88341 3.89637 3.91530 3.91989 3.93123 3.95518 3.96424 3.97301 3.99635 3.99697 4.02496 4.03294 4.03925 4.03965 4.04472 4.05427 4.07543 4.08284 4.08792 4.19695 4.32244 4.35015 4.46093 4.76239 4.76954 5.11479 5.12988 5.13195 5.15243 5.15957 5.17049 5.20452 5.22988 5.25561 5.41205 5.46091 5.46913 5.51021 5.51487 5.54346 5.55614 5.58388 5.60845 5.67148 5.74639 5.76365 5.77722 5.78044 5.78594 5.80714 5.82336 5.87253 6.44437 6.45726 6.51482 6.52995 6.55429 6.57648 6.66412 6.77224 6.77858 14.65492 49.98170 50.01877 50.02110 50.02534 50.03148 50.04530 50.05340 50.06329 50.07694 66.93896 66.96066 66.96581 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.916106 -0.414467 -0.441677 -0.388280 -0.830331 0.273032 0.290258 0.362024 0.418582 -0.654861 0.383249 -0.672677 0.395281 0.269878 0.244665 -0.670014 0.281638 -0.664904 0.346508 -0.768142 0.319316 -0.702238 0.351458 0.355277 -0.721249 0.366455 0.346779 -0.664948 0.327754 0.345530 -1.00000 -8.10853627e-01 -9.49734660e-01 -3.33926262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0610 -2.4140 -0.8488 3.2856 -136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282 -24.0309 7.0321 16.9988 -5.0005 6.1890 -6.6282 2.7078 -45.2465 -37.7704 -10.4860 -14.4915 -7.0745 -22.5697 -18.2356 16.9761 -3.1045 -3266.3967 -1489.9084 -843.7343 60.2832 15.8144 -64.2377 -50.5009 89.3691 -15.0465 -766.8730 -630.8635 -343.0175 25.7485 -9.6528 -39.6942 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5007462 5.915E-9 5.417E-5 -9.391399,5.4935125,3.8978865,15.1991577,1.050006,3.6755355 C01 [X(B1F3H17O9)] 0.5560587 -0.6798127 0.9484934 0.000002818 0.000057329 0.000023543 0.000027317 0.000008656 -0.000021062 -0.000001383 -0.000168259 -0.000013141 0.000006837 -0.000013159 0.000000285 -0.000013422 -0.000040129 -0.000026544 0.000008040 0.000001292 0.000008233 -0.000003521 0.000010379 -0.000002003 0.000018724 -0.000008464 -0.000003161 -0.000007377 -0.000021080 0.000008265 0.000008173 0.000022573 -0.000012517 0.000015276 0.000016065 -0.000010536 0.000011310 0.000005735 0.000006851 -0.000005706 -0.000004360 0.000002764 -0.000018500 -0.000015039 0.000007127 -0.000002820 0.000001821 -0.000006177 -0.000022896 0.000001810 0.000031276 -0.000017364 -0.000018489 -0.000005467 0.000006084 -0.000011800 -0.000004309 0.000011166 -0.000003207 -0.000000797 0.000006519 -0.000236664 -0.000026909 -0.000019801 0.000386729 0.000052641 -0.000032190 -0.000000449 0.000005912 0.000026871 0.000022349 0.000002507 0.000016874 0.000011382 -0.000015639 -0.000007984 0.000019727 0.000048891 0.000002763 -0.000037475 -0.000027899 -0.000016746 -0.000005771 -0.000013985 0.000006042 0.000021841 0.000040013 0.000009488 -0.000009442 -0.000030104 -0.000014593 0.000006099 -0.000018060 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4685,-.8179,1.2327;-1.61,-.5426,2.0204;.082,.4166,.7565;.5079,-1.4508,2.0432;-.8093,-1.6216,.0664;-1.332,-2.383,.3339;2.2859,-1.6347,1.2982;-2.9044,1.8954,.4738;2.4031,.8981,-1.3048;-1.366,2.9048,.1908;-1.2048,2.7907,-.7725;3.8755,.7499,-.145;3.6488,-.1435,.2151;-.7726,2.2543,.5902;3.8103,1.3462,.6064;-3.5141,1.1324,.5593;-3.0633,.5556,1.193;3.0245,-1.7123,.6737;2.5843,-2.0063,-.1542;1.4998,.7335,-1.6415;.9821,.6246,-.8262;-2.4684,-.0902,-1.7687;-1.8613,-.6671,-1.2748;-3.0015,.319,-1.0564;-.8881,2.133,-2.4516;-1.4526,1.3345,-2.3718;.0209,1.7917,-2.4268;1.4468,-2.1294,-1.5893;1.5239,-1.2131,-1.9122;.6091,-2.1062,-1.0906; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF5 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4685,-.8179,1.2327;-1.61,-.5426,2.0204;.082,.4166,.7565;.5079,-1.4508,2.0432;-.8093,-1.6216,.0664;-1.332,-2.383,.3339;2.2859,-1.6347,1.2982;-2.9044,1.8954,.4738;2.4031,.8981,-1.3048;-1.366,2.9048,.1908;-1.2048,2.7907,-.7725;3.8755,.7499,-.145;3.6488,-.1435,.2151;-.7726,2.2543,.5902;3.8103,1.3462,.6064;-3.5141,1.1324,.5593;-3.0633,.5556,1.193;3.0245,-1.7123,.6737;2.5843,-2.0063,-.1542;1.4998,.7335,-1.6415;.9821,.6246,-.8262;-2.4684,-.0902,-1.7687;-1.8613,-.6671,-1.2748;-3.0015,.319,-1.0564;-.8881,2.133,-2.4516;-1.4526,1.3345,-2.3718;.0209,1.7917,-2.4268;1.4468,-2.1294,-1.5893;1.5239,-1.2131,-1.9122;.6091,-2.1062,-1.0906; Optimization acidity/ CONF5 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF5/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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 19 20 20 20 21 22 22 22 25 25 28 28 2 3 4 5 17 21 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 28 21 27 29 27 23 24 26 26 27 29 30 1.4139 1.4332 1.418 1.4569 2.0007 1.8325 0.9615 1.9535 1.8935 0.9703 1.8617 0.9804 1.8803 0.9779 0.9832 0.9669 1.831 0.9896 0.9615 1.7496 0.9682 1.8802 0.9826 1.8354 0.972 1.9808 1.9655 2.2019 0.9723 0.9793 1.8507 0.9812 0.9713 0.9745 0.9752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 1 6 6 23 10 12 8 8 11 9 9 13 8 8 17 2 7 7 13 9 9 9 21 27 3 3 23 23 24 16 11 11 26 20 21 19 19 29 20 5 1 1 1 1 1 1 2 3 5 5 5 5 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 18 5 22 10 12 18 5 22 11 13 19 23 26 11 13 19 23 26 25 18 28 22 25 25 18 28 22 25 1 1 1 10 3 1 1 1 10 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.8182 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.568 165.6671 171.0828 167.6891 177.235 172.136 170.8543 189.4742 187.4671 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 6 6 30 30 1 6 23 16 16 10 10 20 20 12 12 12 8 8 14 14 9 9 15 15 8 24 8 17 7 7 13 13 9 29 9 29 9 21 27 3 23 26 23 23 24 24 11 11 26 26 19 30 19 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 21 22 22 22 22 22 22 25 25 25 25 28 28 28 28 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 17 21 21 22 22 22 22 22 22 30 30 30 10 10 16 16 12 12 20 20 20 25 25 25 25 18 18 18 18 17 17 24 24 28 28 28 28 21 21 27 27 29 29 29 27 24 24 25 25 25 25 27 27 27 27 29 29 30 30 17 17 17 21 21 21 6 23 30 6 23 30 6 23 30 16 20 27 24 26 24 26 24 26 28 28 28 11 14 17 24 13 15 21 27 29 26 27 26 27 7 19 7 19 2 2 22 22 29 30 29 30 3 3 25 25 28 28 28 25 16 16 11 27 11 27 20 21 20 21 20 20 5 5 54.7968 172.5445 -63.5967 -149.6147 92.0874 -28.7566 -49.8809 69.6815 -179.1543 -169.2992 -49.7368 61.4274 72.2949 -168.1427 -56.9785 -11.5904 -100.4211 111.0314 -40.5578 63.7541 78.6961 -176.992 -164.5979 -60.286 -27.1252 -155.4238 93.8606 68.3962 -36.1189 53.6132 -48.2423 25.7274 -83.6112 33.5003 137.3683 -59.8675 -18.9741 -124.6231 76.4381 -29.2108 -77.026 30.7447 36.7228 144.4935 -53.2868 44.7086 56.4149 -48.2217 101.0313 -1.7901 -11.7014 -114.5228 -10.357 91.7984 -120.9239 78.4358 82.1776 -21.0598 -111.068 -8.3679 41.6442 -68.3737 -81.9357 23.3751 23.4905 128.8013 49.0669 42.3263 -52.3332 -59.0738 -50.0028 49.682 54.629 -45.7903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00030 0.00040 0.00047 0.00073 0.00081 0.00086 0.00112 0.00176 0.00209 0.00283 0.00316 0.00363 0.00424 0.00441 0.00473 0.00530 0.00578 0.00607 0.00658 0.00662 0.00748 0.00759 0.00889 0.00917 0.00961 0.01067 0.01125 0.01171 0.01236 0.01356 0.01381 0.01403 0.01430 0.01454 0.01568 0.01624 0.01732 0.01798 0.01870 0.02172 0.02238 0.02483 0.02505 0.02583 0.02709 0.02915 0.03243 0.03649 0.04383 0.04830 0.05050 0.05253 0.05549 0.06692 0.07195 0.07378 0.08363 0.08475 0.09282 0.09785 0.11003 0.15562 0.21349 0.23065 0.24238 0.35756 0.38976 0.41812 0.42844 0.43140 0.43754 0.44830 0.45581 0.46085 0.46766 0.47206 0.48362 0.49141 0.50254 0.50872 0.51883 0.53943 0.54101 Angle between NR and scaled steps= 2.93 degrees. Angle between quadratic step and forces= 81.33 degrees. 1 2 3 4 0.00177410 0.00012605 0.00000440 0.00000000 0.00268299 0.00011779 0.00011777 0.00011777 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.67195 2.70830 2.67965 2.75309 3.78073 3.46302 1.81698 3.69155 3.57811 1.83362 3.51805 1.85263 3.55319 1.84801 1.85806 1.82713 3.46000 1.87005 1.81692 3.30619 1.82972 3.55306 1.85690 3.46850 1.83675 3.74319 3.71418 4.16092 1.83747 1.85056 3.49735 1.85416 1.83542 1.84161 1.84287 1.90440 1.90117 1.94395 1.88588 1.87446 1.95249 2.05212 2.18142 1.91902 1.98898 2.04330 1.86003 1.95469 1.67997 2.82139 2.74515 1.79405 1.65036 1.79881 1.68721 1.96064 1.83391 1.80415 1.66300 1.74948 2.78149 1.94836 1.79803 1.77958 1.79463 2.39816 1.77506 1.58186 2.07563 3.09330 2.06412 1.79093 1.85414 1.78653 2.83797 1.68930 1.83872 1.82395 2.68276 2.23108 1.71828 1.70208 1.78751 2.65641 2.86523 2.89407 3.02933 2.89144 2.98596 2.92673 3.09333 3.00434 2.98197 3.30695 3.27192 0.95638 3.01147 -1.10997 -2.61127 1.60723 -0.50190 -0.87059 1.21617 -3.12683 -2.95483 -0.86807 1.07211 1.26178 -2.93464 -0.99446 -0.20229 -1.75268 1.93786 -0.70787 1.11272 1.37351 -3.08909 -2.87278 -1.05219 -0.47342 -2.71266 1.63818 1.19374 -0.63039 0.93573 -0.84199 0.44903 -1.45929 0.58469 2.39753 -1.04488 -0.33116 -2.17508 1.33410 -0.50982 -1.34436 0.53660 0.64093 2.52189 -0.93003 0.78031 0.98463 -0.84163 1.76333 -0.03124 -0.20423 -1.99880 -0.18076 1.60218 -2.11052 1.36896 1.43427 -0.36756 -1.93850 -0.14605 0.72683 -1.19335 -1.43005 0.40797 0.40999 2.24801 0.85638 0.73873 -0.91339 -1.03103 -0.87271 0.86711 0.95346 -0.79919 -0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00024 0.00001 0.00015 0.00042 0.00071 -0.00001 -0.00116 -0.00047 0.00000 0.00095 -0.00001 -0.00091 0.00007 -0.00001 0.00001 -0.00042 0.00007 0.00000 -0.00038 -0.00001 0.00124 0.00004 -0.00080 -0.00005 0.00447 -0.00177 -0.00423 0.00008 -0.00007 -0.00173 0.00013 -0.00016 0.00004 -0.00000 -0.00013 -0.00003 0.00001 0.00018 0.00006 -0.00009 0.00162 0.00391 -0.00004 -0.00024 -0.00142 0.00145 0.00040 0.00013 0.00048 0.00233 0.00042 -0.00081 0.00020 0.00066 -0.00162 -0.00002 0.00003 -0.00088 -0.00056 -0.00129 -0.00134 -0.00020 -0.00102 -0.00002 0.00367 -0.00225 0.00368 -0.00068 -0.00590 0.00493 0.00010 -0.00034 0.00025 -0.00019 0.00114 0.00211 0.00034 -0.00389 -0.00445 0.00113 0.00103 -0.00001 0.00106 0.00027 0.00031 0.00017 -0.00016 0.00137 0.00002 -0.00108 0.00002 0.00021 -0.00021 0.00178 0.00275 0.00288 0.00275 0.00409 0.00409 0.00407 -0.00251 -0.00083 -0.00179 -0.00239 -0.00072 -0.00168 -0.00260 -0.00092 -0.00188 -0.00821 0.17039 -0.00650 -0.00060 -0.00005 0.00019 0.00074 0.00101 0.00156 0.00401 0.00497 0.00319 -0.00104 -0.00110 0.00045 0.00125 0.00404 0.00419 0.00170 -0.00424 -0.00161 -0.00148 -0.00238 -0.00223 -0.00312 -0.00072 -0.00180 -0.00222 -0.00329 0.00693 0.00586 0.00208 0.00231 -0.00045 -0.00065 0.00117 0.00097 -0.17256 -0.17401 0.00650 0.00355 -0.00246 -0.00310 0.00056 0.00538 -0.00356 -0.00330 0.00164 0.00393 0.00163 0.00392 -0.00377 -0.00232 -0.00579 -0.00434 -0.00079 0.00056 -0.00233 -0.00377 -0.00004 -0.00028 0.00001 0.00007 0.00040 0.00079 -0.00001 -0.00112 -0.00057 0.00000 0.00098 0.00003 -0.00091 0.00007 0.00000 0.00001 -0.00041 0.00008 0.00000 -0.00037 -0.00002 0.00121 0.00006 -0.00079 -0.00000 0.00455 -0.00175 -0.00430 0.00011 -0.00009 -0.00170 0.00017 -0.00015 0.00002 -0.00010 -0.00018 -0.00005 0.00003 0.00022 0.00003 -0.00006 0.00163 0.00431 -0.00002 -0.00028 -0.00143 0.00148 0.00040 0.00015 0.00051 0.00231 0.00043 -0.00081 0.00020 0.00067 -0.00163 0.00002 0.00007 -0.00089 -0.00057 -0.00130 -0.00132 -0.00020 -0.00104 -0.00029 0.00362 -0.00232 0.00424 -0.00058 -0.00630 0.00503 0.00011 -0.00030 0.00022 -0.00018 0.00112 0.00215 0.00033 -0.00399 -0.00452 0.00112 0.00108 -0.00004 0.00117 0.00027 0.00028 0.00024 -0.00015 0.00136 0.00008 -0.00112 -0.00004 0.00018 -0.00021 0.00176 0.00269 0.00282 0.00274 0.00398 0.00402 0.00394 -0.00253 -0.00084 -0.00181 -0.00235 -0.00066 -0.00163 -0.00261 -0.00092 -0.00189 -0.00822 0.17039 -0.00692 -0.00060 -0.00007 0.00020 0.00073 0.00103 0.00156 0.00400 0.00496 0.00314 -0.00104 -0.00110 0.00044 0.00126 0.00413 0.00423 0.00209 -0.00436 -0.00174 -0.00149 -0.00238 -0.00224 -0.00312 -0.00073 -0.00180 -0.00221 -0.00328 0.00693 0.00585 0.00209 0.00229 -0.00047 -0.00064 0.00113 0.00096 -0.17253 -0.17393 0.00624 0.00333 -0.00246 -0.00293 0.00052 0.00619 -0.00353 -0.00331 0.00162 0.00396 0.00163 0.00397 -0.00361 -0.00261 -0.00562 -0.00462 -0.00075 0.00065 -0.00236 -0.00378 2.67191 2.70803 2.67966 2.75315 3.78113 3.46380 1.81697 3.69042 3.57754 1.83363 3.51903 1.85265 3.55228 1.84808 1.85807 1.82714 3.45959 1.87012 1.81692 3.30582 1.82970 3.55427 1.85696 3.46771 1.83675 3.74774 3.71244 4.15662 1.83758 1.85047 3.49565 1.85432 1.83527 1.84163 1.84277 1.90422 1.90112 1.94398 1.88610 1.87449 1.95243 2.05375 2.18573 1.91900 1.98870 2.04187 1.86151 1.95509 1.68012 2.82191 2.74746 1.79448 1.64955 1.79901 1.68788 1.95901 1.83393 1.80422 1.66211 1.74891 2.78019 1.94704 1.79784 1.77855 1.79434 2.40178 1.77274 1.58611 2.07505 3.08700 2.06915 1.79104 1.85384 1.78675 2.83780 1.69042 1.84087 1.82429 2.67877 2.22657 1.71940 1.70316 1.78747 2.65758 2.86550 2.89436 3.02958 2.89129 2.98732 2.92680 3.09222 3.00430 2.98215 3.30674 3.27368 0.95907 3.01429 -1.10724 -2.60728 1.61124 -0.49796 -0.87311 1.21533 -3.12864 -2.95718 -0.86873 1.07048 1.25918 -2.93556 -0.99635 -0.21051 -1.58229 1.93094 -0.70847 1.11265 1.37370 -3.08837 -2.87174 -1.05063 -0.46942 -2.70769 1.64132 1.19270 -0.63150 0.93617 -0.84072 0.45316 -1.45506 0.58678 2.39317 -1.04663 -0.33265 -2.17746 1.33186 -0.51295 -1.34509 0.53480 0.63872 2.51861 -0.92310 0.78617 0.98672 -0.83934 1.76286 -0.03188 -0.20310 -1.99784 -0.35329 1.42826 -2.10428 1.37229 1.43181 -0.37049 -1.93798 -0.13985 0.72330 -1.19666 -1.42842 0.41194 0.41162 2.25198 0.85277 0.73612 -0.91900 -1.03565 -0.87346 0.86776 0.95110 -0.80297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.012104 0.001789 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.800547e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1071.4941396227 30 30 30 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) -0.0336586045 0.000000 1.413933 0.000000 1.433171 2.319541 0.000000 1.418010 2.304509 2.307449 0.000000 1.456870 2.371406 2.329187 2.381651 0.000000 2.000735 2.511712 3.164783 2.678790 0.961502 0.000000 2.873691 4.109997 3.059183 1.936522 3.331396 3.818245 0.000000 3.724449 3.164042 3.344403 5.030274 4.113882 4.560291 6.330881 0.000000 4.198770 5.407119 3.141360 4.507583 4.306766 5.234627 3.633829 5.685639 0.000000 3.968649 3.910475 2.933914 5.090638 4.562210 5.289873 5.930433 1.861673 4.524287 0.000000 4.193492 4.367504 3.103225 5.371410 4.508705 5.292209 6.004779 2.289789 4.108795 0.983245 0.000000 4.819392 6.037371 3.913369 4.579528 5.255124 6.096087 3.208736 6.903750 1.880269 5.677111 5.510776 0.000000 4.294435 5.574283 3.650847 3.862126 4.699074 5.462328 2.292192 6.867863 2.224175 5.868616 5.756952 0.989587 0.000000 3.153381 3.251011 2.033461 4.180745 3.911268 4.677909 4.997996 2.164899 3.938918 0.966874 1.526895 4.940515 5.043683 0.000000 4.835679 5.911525 3.845353 4.559999 5.517280 6.358004 3.418816 6.738376 2.415355 5.421765 5.398072 0.961472 1.548753 4.672013 0.000000 3.678726 2.926776 3.671933 5.005135 3.891445 4.143748 6.468606 0.980368 6.208253 2.809210 3.139464 7.432937 7.283745 2.962286 7.327635 0.000000 2.936179 2.000675 3.178494 4.183529 3.330125 3.517199 5.781213 1.528934 6.019757 3.066685 3.508975 7.069315 6.818867 2.914842 6.943739 0.968249 0.000000 3.648694 4.965840 3.632768 2.876969 3.882650 4.420842 0.970312 6.943038 3.333866 6.389561 6.344683 2.730698 1.749559 5.491630 3.158542 7.131463 6.517168 0.000000 3.557450 4.946050 3.600214 3.073876 3.422509 3.964544 1.528618 6.763355 3.129259 6.312125 6.144207 3.043644 2.176968 5.474991 3.649769 6.895748 6.346166 0.982632 0.000000 3.813450 4.970783 2.803775 4.396852 3.714183 4.651187 3.855962 5.022059 0.977926 4.035433 3.507506 2.807855 2.972246 3.529489 3.281322 5.490173 5.374771 3.696817 3.300705 0.000000 2.902412 4.022920 1.832549 3.572851 3.008473 3.968124 3.364097 4.290612 1.524147 3.427419 3.078610 2.975157 2.963985 2.782271 3.251403 4.732147 4.521847 3.446944 3.152774 0.971967 0.000000 3.679395 3.911387 3.624679 5.023989 2.909484 3.311987 5.864738 3.026747 4.992294 3.745029 3.299839 6.602100 6.431025 3.733204 6.864877 2.829871 3.089130 6.226391 5.639877 4.054781 3.647651 0.000000 2.872291 3.307066 3.012793 4.151629 1.953482 2.410816 4.975491 3.272873 4.542601 3.892564 3.555278 6.016237 5.731859 3.632886 6.305466 3.055188 3.004950 5.362743 4.776227 3.659639 3.155073 0.972348 0.000000 3.598483 3.485064 3.578299 5.005599 3.135635 3.467168 6.108852 2.199021 5.441125 3.304051 3.068840 6.950502 6.786491 3.380000 7.086626 1.880201 2.262697 6.590251 6.117392 4.558017 4.001911 0.979275 1.523248 0.000000 4.738990 5.261012 3.765467 5.915692 4.521372 5.324451 6.191176 3.560810 3.697497 2.793933 1.830954 5.470398 5.733810 3.046375 5.660819 4.118561 4.527997 6.313563 5.871040 2.883878 2.900852 2.811808 3.189453 3.114986 0.000000 4.312041 4.779028 3.603280 5.576147 3.885406 4.599405 6.021747 3.243314 4.024299 3.006679 2.177128 5.804264 5.907661 3.175166 6.047137 3.589119 3.988548 6.213016 5.689925 3.100198 2.969985 1.850716 2.318792 2.271573 0.981177 0.000000 4.521271 5.280740 3.468145 5.543652 4.307622 5.184574 5.544938 4.120821 2.780631 3.164500 2.288516 4.598924 4.887333 3.153706 4.874227 4.674167 4.913594 5.559865 5.114744 1.980809 2.201864 3.189264 3.303896 3.630624 0.971263 1.543837 0.000000 3.654058 4.989156 3.721259 3.812786 2.844128 3.388872 3.047450 6.275921 3.187650 6.035191 5.648511 4.034273 3.471075 5.375168 4.742095 6.313971 5.940626 2.790065 1.835450 2.863821 2.895265 4.418022 3.630449 5.105444 4.935856 4.584414 4.255511 0.000000 3.743811 5.073033 3.443398 4.090707 3.086285 3.816961 3.326456 5.913074 2.366250 5.452611 4.977492 3.536507 3.191330 4.853708 4.256925 6.082010 5.814848 3.031139 2.200979 1.965461 2.202278 4.149651 3.487610 4.853697 4.159892 3.944714 3.398917 0.974538 0.000000 2.866802 4.128825 3.170840 3.203203 1.893455 2.423504 2.956455 5.550110 3.505717 5.536512 5.231746 4.440857 3.846636 4.873163 5.004685 5.496478 5.077993 3.016961 2.188274 3.026650 2.768769 3.740965 2.864838 4.349584 4.697258 4.210703 4.162330 0.975203 1.519684 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0425,-1.589,-.2286;1.1687,-2.3108,-.6867;.0164,-.3057,-.8661;-1.134,-2.2881,-.6;.1069,-1.3603,1.2087;.2937,-2.1861,1.6643;-2.8172,-1.3544,-.3874;3.3486,-.0324,-.9482;-1.8632,2.1513,-.3197;2.3151,1.2563,-1.8065;2.1646,1.9217,-1.0984;-3.3323,1.6525,-1.3819;-3.473,.7625,-.9728;1.5043,.7298,-1.7874;-3.0806,1.4723,-2.2922;3.6233,-.754,-.344;2.9622,-1.4432,-.5032;-3.5032,-.7413,-.0792;-3.1703,-.4613,.8019;-1.074,2.0265,.2443;-.6707,1.2224,-.1239;2.2969,.4449,1.8495;1.4969,-.0988,1.7497;2.9133,.0386,1.2062;1.697,2.8014,.4377;1.9168,2.0746,1.0591;.7263,2.8312,.4317;-2.1012,.1602,2.1582;-1.8149,.9946,1.744;-1.3383,-.4259,1.9983; 0.5763253 0.3797143 0.3143219 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= 388 RedAO= T EigKep= 2.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50074619158 -1012.50074619 1 1.009393134797e+03 -4.559800960105e+03 1.466446598098e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.08% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.74D+01 1.41D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.49D+00 2.30D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.63D-02 1.71D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.45D-04 1.15D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.82D-07 4.43D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.21D-10 1.43D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.61D-13 4.50D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.05D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.114 -0.974 96.261 0.938 -1.461 91.682 113.121 -1.382 116.165 0.409 -1.110 111.553 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8985.600S Tue Aug 1 18:56:51 2023 -24.54849 -24.53682 -24.53582 -19.02634 -19.02600 -19.01963 -19.01318 -19.00887 -19.00216 -19.00196 -18.99790 -18.99630 -6.75378 -1.09522 -1.05480 -1.04765 -0.92221 -0.91444 -0.90849 -0.90388 -0.90170 -0.89081 -0.88894 -0.88681 -0.87521 -0.47748 -0.44235 -0.43476 -0.43052 -0.41735 -0.41560 -0.41280 -0.41047 -0.40474 -0.40157 -0.39426 -0.39073 -0.33653 -0.32556 -0.31683 -0.31172 -0.30670 -0.29687 -0.29580 -0.29463 -0.28697 -0.28334 -0.27812 -0.27096 -0.26391 -0.26153 -0.25282 -0.22398 -0.22087 -0.21831 -0.21161 -0.20502 -0.20161 -0.19794 -0.19538 -0.18774 0.08596 0.10470 0.12530 0.12800 0.15633 0.17263 0.17851 0.18534 0.19217 0.21076 0.21814 0.22644 0.23018 0.23241 0.23404 0.24098 0.24749 0.25536 0.25983 0.26832 0.27184 0.27671 0.28349 0.28521 0.28974 0.29880 0.30444 0.30808 0.31513 0.32100 0.32474 0.33014 0.33536 0.33954 0.34045 0.34635 0.34752 0.34998 0.35338 0.35869 0.36482 0.36689 0.37521 0.37833 0.38295 0.38543 0.38919 0.39201 0.39474 0.40026 0.40698 0.41799 0.41911 0.43149 0.43451 0.44614 0.46356 0.47089 0.47456 0.50064 0.52152 0.52640 0.53526 0.55483 0.56085 0.57904 0.59372 0.59573 0.59969 0.61430 0.62527 0.63163 0.63802 0.64122 0.64409 0.65355 0.65869 0.67802 0.68284 0.68418 0.69445 0.70485 0.71152 0.71459 0.73013 0.73977 0.75078 0.75419 0.76076 0.76905 0.78737 0.79943 0.81833 0.86752 1.05060 1.05651 1.06968 1.07386 1.07965 1.08660 1.09190 1.10841 1.11292 1.11804 1.12666 1.12781 1.13739 1.13959 1.14857 1.15007 1.16551 1.17287 1.17898 1.18463 1.18839 1.19721 1.21064 1.21650 1.23644 1.24663 1.25037 1.27440 1.30828 1.34722 1.35723 1.36741 1.36939 1.37780 1.38393 1.39772 1.40561 1.41915 1.42749 1.44647 1.45756 1.46167 1.46762 1.47848 1.48968 1.49995 1.50222 1.50919 1.52236 1.52767 1.53394 1.53573 1.55066 1.55151 1.56632 1.58142 1.58837 1.59359 1.60195 1.61677 1.62587 1.64587 1.64865 1.66124 1.68036 1.69470 1.71499 1.71945 1.73494 1.75231 1.76268 1.77938 1.79836 1.80227 1.81454 1.84376 1.85631 1.87116 1.87586 1.89002 1.90181 1.91730 1.92682 1.95105 2.07821 2.11879 2.14408 2.19456 2.22042 2.25909 2.27022 2.30459 2.30874 2.32689 2.34597 2.34857 2.36171 2.38610 2.38852 2.42519 2.44575 2.46919 2.47346 2.48057 2.52201 2.52821 2.53933 2.62359 2.71619 2.72432 2.76037 2.77581 2.77979 2.79060 2.79284 2.81445 2.84456 2.85082 2.85873 2.88504 2.90021 2.90467 2.92064 2.92857 3.16254 3.19375 3.20234 3.21073 3.22693 3.23074 3.23379 3.23930 3.24691 3.24979 3.25567 3.26429 3.26529 3.26827 3.28229 3.29501 3.31150 3.33109 3.33841 3.41451 3.44603 3.46178 3.46264 3.46376 3.47747 3.48367 3.50034 3.61820 3.79002 3.79370 3.80245 3.82129 3.83951 3.85323 3.87014 3.88341 3.89637 3.91530 3.91989 3.93123 3.95518 3.96424 3.97301 3.99635 3.99697 4.02496 4.03294 4.03925 4.03965 4.04472 4.05427 4.07543 4.08284 4.08792 4.19695 4.32244 4.35015 4.46093 4.76239 4.76954 5.11479 5.12988 5.13195 5.15243 5.15957 5.17049 5.20452 5.22988 5.25561 5.41205 5.46091 5.46913 5.51021 5.51487 5.54346 5.55614 5.58388 5.60845 5.67148 5.74639 5.76365 5.77722 5.78044 5.78594 5.80714 5.82336 5.87253 6.44437 6.45726 6.51482 6.52995 6.55429 6.57648 6.66412 6.77224 6.77858 14.65492 49.98170 50.01877 50.02110 50.02534 50.03148 50.04530 50.05340 50.06329 50.07694 66.93896 66.96066 66.96581 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.916106 -0.414466 -0.441677 -0.388280 -0.830331 0.273032 0.290258 0.362024 0.418582 -0.654861 0.383249 -0.672677 0.395281 0.269877 0.244665 -0.670014 0.281638 -0.664904 0.346508 -0.768142 0.319315 -0.702238 0.351458 0.355277 -0.721250 0.366455 0.346779 -0.664948 0.327754 0.345529 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.916106 -0.414466 -0.441677 -0.388280 -0.557299 -0.001734 -0.032732 -0.026351 -0.028138 -0.030244 0.004497 -0.008015 0.008335 -1.00000 -8.10853651e-01 -9.49734755e-01 -3.33926308e-01 1.00114491e+02 -9.73787559e-01 9.62613273e+01 9.38460566e-01 -1.46144618e+00 9.16822260e+01 -4.1528 -3.1664 -0.0005 0.0004 0.0007 2.9681 29.4015 41.3903 51.4490 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.3899 41.3874 51.4477 60.6021 63.8434 72.7916 79.3029 88.5090 89.4607 118.1472 121.9954 142.6248 149.5285 153.2610 165.3659 177.4264 197.3663 209.3244 222.7613 225.2080 238.6345 243.3599 251.8454 270.1066 281.2173 291.1288 354.8395 385.5796 439.3496 444.2225 458.5429 470.7002 473.9977 487.0657 507.2971 511.9334 528.7884 543.2853 567.7966 603.6243 613.4984 630.5807 641.7470 657.4215 692.9275 737.2664 743.1207 761.1431 787.4905 803.6159 818.5066 837.5267 845.8228 922.2356 1000.9619 1027.4830 1042.7654 1051.6260 1158.7661 1691.3114 1698.5817 1708.9783 1712.1847 1721.3640 1725.4146 1728.3569 1732.3954 3328.3473 3430.8944 3480.7174 3510.7891 3522.0186 3566.5183 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF5 gas Redundant internal coordinates found in file. 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4.853708 4.256925 6.082010 5.814848 3.031139 2.200979 1.965461 2.202278 4.149651 3.487610 4.853697 4.159892 3.944714 3.398917 0.974538 0.000000 2.866802 4.128825 3.170840 3.203203 1.893455 2.423504 2.956455 5.550110 3.505717 5.536512 5.231746 4.440857 3.846636 4.873163 5.004685 5.496478 5.077993 3.016961 2.188274 3.026650 2.768769 3.740965 2.864838 4.349584 4.697258 4.210703 4.162330 0.975203 1.519684 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0425,-1.589,-.2286;1.1687,-2.3108,-.6867;.0164,-.3057,-.8661;-1.134,-2.2881,-.6;.1069,-1.3603,1.2087;.2937,-2.1861,1.6643;-2.8172,-1.3544,-.3874;3.3486,-.0324,-.9482;-1.8632,2.1513,-.3197;2.3151,1.2563,-1.8065;2.1646,1.9217,-1.0984;-3.3323,1.6525,-1.3819;-3.473,.7625,-.9728;1.5043,.7298,-1.7874;-3.0806,1.4723,-2.2922;3.6233,-.754,-.344;2.9622,-1.4432,-.5032;-3.5032,-.7413,-.0792;-3.1703,-.4613,.8019;-1.074,2.0265,.2443;-.6707,1.2224,-.1239;2.2969,.4449,1.8495;1.4969,-.0988,1.7497;2.9133,.0386,1.2062;1.697,2.8014,.4377;1.9168,2.0746,1.0591;.7263,2.8312,.4317;-2.1012,.1602,2.1582;-1.8149,.9946,1.744;-1.3383,-.4259,1.9983; 0.5763253 0.3797143 0.3143219 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= 388 RedAO= T EigKep= 2.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50074619155 -1012.50074619 1 1.009393139348e+03 -4.559800961998e+03 1.466446595440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. 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Mulliken charges: 1 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.916106 -0.414467 -0.441677 -0.388280 -0.830331 0.273032 0.290258 0.362024 0.418582 -0.654861 0.383249 -0.672677 0.395281 0.269878 0.244665 -0.670013 0.281638 -0.664904 0.346508 -0.768142 0.319316 -0.702238 0.351458 0.355278 -0.721249 0.366455 0.346779 -0.664948 0.327754 0.345530 -1.00000 -2.0610 -2.4140 -0.8488 3.2856 -136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282 -24.0309 7.0321 16.9988 -5.0005 6.1890 -6.6282 2.7078 -45.2465 -37.7704 -10.4860 -14.4915 -7.0745 -22.5697 -18.2356 16.9761 -3.1045 -3266.3966 -1489.9083 -843.7343 60.2832 15.8144 -64.2377 -50.5009 89.3691 -15.0465 -766.8730 -630.8635 -343.0175 25.7485 -9.6528 -39.6943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF5 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5007462 RMSD=1.976e-09 Dipole=0.5560588,-0.6798127,0.9484933 Quadrupole=-9.3913962,5.4935108,3.8978853,15.199157,1.0500064,3.6755342 PG=C01 [X(B1F3H17O9)] 0 -0.4684767872 -0.8179357241 1.2327336622 0 -1.6099545506 -0.5425865149 2.0203999515 0 0.0820172692 0.416629737 0.7565145481 0 0.5079154045 -1.4508096651 2.0432161587 0 -0.8093155873 -1.6215835328 0.0663502199 0 -1.331963605 -2.3829953962 0.3338909966 0 2.2859209526 -1.6346988699 1.29823404 0 -2.9043609364 1.8953522406 0.4737501872 0 2.4030520247 0.8980984797 -1.3048273048 0 -1.3659548043 2.9048320612 0.1907595005 0 -1.2048243666 2.7907171494 -0.7724572049 0 3.8755268877 0.7498971536 -0.1449711236 0 3.6487730891 -0.14353815 0.2150824228 0 -0.7725997413 2.2542722121 0.5901938342 0 3.8102934141 1.3462331075 0.6063990816 0 -3.5140706718 1.1324314238 0.5593479119 0 -3.063295784 0.555558209 1.1930076331 0 3.0244655534 -1.7122527178 0.6737003771 0 2.5843452939 -2.0062834255 -0.1541913958 0 1.4998022241 0.7334642582 -1.6415380788 0 0.9821134432 0.6245542079 -0.826150828 0 -2.4683990773 -0.0902182556 -1.7687137192 0 -1.8612581686 -0.6671428447 -1.2747509793 0 -3.0014675066 0.3190369232 -1.0564438517 0 -0.8880806962 2.1329685059 -2.4515737805 0 -1.4526234149 1.3344516938 -2.3717612543 0 0.0209176815 1.7917053368 -2.4267957549 0 1.4467667062 -2.1293901209 -1.5893345427 0 1.5238556557 -1.2131235237 -1.912192295 0 0.6090685138 -2.1061946574 -1.090590704 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4685,-.8179,1.2327;-1.61,-.5426,2.0204;.082,.4166,.7565;.5079,-1.4508,2.0432;-.8093,-1.6216,.0664;-1.332,-2.383,.3339;2.2859,-1.6347,1.2982;-2.9044,1.8954,.4738;2.4031,.8981,-1.3048;-1.366,2.9048,.1908;-1.2048,2.7907,-.7725;3.8755,.7499,-.145;3.6488,-.1435,.2151;-.7726,2.2543,.5902;3.8103,1.3462,.6064;-3.5141,1.1324,.5593;-3.0633,.5556,1.193;3.0245,-1.7123,.6737;2.5843,-2.0063,-.1542;1.4998,.7335,-1.6415;.9821,.6246,-.8262;-2.4684,-.0902,-1.7687;-1.8613,-.6671,-1.2748;-3.0015,.319,-1.0564;-.8881,2.133,-2.4516;-1.4526,1.3345,-2.3718;.0209,1.7917,-2.4268;1.4468,-2.1294,-1.5893;1.5239,-1.2131,-1.9122;.6091,-2.1062,-1.0906; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF5 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1071.4941396227 30 30 30 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) -0.0336586045 0.000000 1.413933 0.000000 1.433171 2.319541 0.000000 1.418010 2.304509 2.307449 0.000000 1.456870 2.371406 2.329187 2.381651 0.000000 2.000735 2.511712 3.164783 2.678790 0.961502 0.000000 2.873691 4.109997 3.059183 1.936522 3.331396 3.818245 0.000000 3.724449 3.164042 3.344403 5.030274 4.113882 4.560291 6.330881 0.000000 4.198770 5.407119 3.141360 4.507583 4.306766 5.234627 3.633829 5.685639 0.000000 3.968649 3.910475 2.933914 5.090638 4.562210 5.289873 5.930433 1.861673 4.524287 0.000000 4.193492 4.367504 3.103225 5.371410 4.508705 5.292209 6.004779 2.289789 4.108795 0.983245 0.000000 4.819392 6.037371 3.913369 4.579528 5.255124 6.096087 3.208736 6.903750 1.880269 5.677111 5.510776 0.000000 4.294435 5.574283 3.650847 3.862126 4.699074 5.462328 2.292192 6.867863 2.224175 5.868616 5.756952 0.989587 0.000000 3.153381 3.251011 2.033461 4.180745 3.911268 4.677909 4.997996 2.164899 3.938918 0.966874 1.526895 4.940515 5.043683 0.000000 4.835679 5.911525 3.845353 4.559999 5.517280 6.358004 3.418816 6.738376 2.415355 5.421765 5.398072 0.961472 1.548753 4.672013 0.000000 3.678726 2.926776 3.671933 5.005135 3.891445 4.143748 6.468606 0.980368 6.208253 2.809210 3.139464 7.432937 7.283745 2.962286 7.327635 0.000000 2.936179 2.000675 3.178494 4.183529 3.330125 3.517199 5.781213 1.528934 6.019757 3.066685 3.508975 7.069315 6.818867 2.914842 6.943739 0.968249 0.000000 3.648694 4.965840 3.632768 2.876969 3.882650 4.420842 0.970312 6.943038 3.333866 6.389561 6.344683 2.730698 1.749559 5.491630 3.158542 7.131463 6.517168 0.000000 3.557450 4.946050 3.600214 3.073876 3.422509 3.964544 1.528618 6.763355 3.129259 6.312125 6.144207 3.043644 2.176968 5.474991 3.649769 6.895748 6.346166 0.982632 0.000000 3.813450 4.970783 2.803775 4.396852 3.714183 4.651187 3.855962 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3.697497 2.793933 1.830954 5.470398 5.733810 3.046375 5.660819 4.118561 4.527997 6.313563 5.871040 2.883878 2.900852 2.811808 3.189453 3.114986 0.000000 4.312041 4.779028 3.603280 5.576147 3.885406 4.599405 6.021747 3.243314 4.024299 3.006679 2.177128 5.804264 5.907661 3.175166 6.047137 3.589119 3.988548 6.213016 5.689925 3.100198 2.969985 1.850716 2.318792 2.271573 0.981177 0.000000 4.521271 5.280740 3.468145 5.543652 4.307622 5.184574 5.544938 4.120821 2.780631 3.164500 2.288516 4.598924 4.887333 3.153706 4.874227 4.674167 4.913594 5.559865 5.114744 1.980809 2.201864 3.189264 3.303896 3.630624 0.971263 1.543837 0.000000 3.654058 4.989156 3.721259 3.812786 2.844128 3.388872 3.047450 6.275921 3.187650 6.035191 5.648511 4.034273 3.471075 5.375168 4.742095 6.313971 5.940626 2.790065 1.835450 2.863821 2.895265 4.418022 3.630449 5.105444 4.935856 4.584414 4.255511 0.000000 3.743811 5.073033 3.443398 4.090707 3.086285 3.816961 3.326456 5.913074 2.366250 5.452611 4.977492 3.536507 3.191330 4.853708 4.256925 6.082010 5.814848 3.031139 2.200979 1.965461 2.202278 4.149651 3.487610 4.853697 4.159892 3.944714 3.398917 0.974538 0.000000 2.866802 4.128825 3.170840 3.203203 1.893455 2.423504 2.956455 5.550110 3.505717 5.536512 5.231746 4.440857 3.846636 4.873163 5.004685 5.496478 5.077993 3.016961 2.188274 3.026650 2.768769 3.740965 2.864838 4.349584 4.697258 4.210703 4.162330 0.975203 1.519684 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0425,-1.589,-.2286;1.1687,-2.3108,-.6867;.0164,-.3057,-.8661;-1.134,-2.2881,-.6;.1069,-1.3603,1.2087;.2937,-2.1861,1.6643;-2.8172,-1.3544,-.3874;3.3486,-.0324,-.9482;-1.8632,2.1513,-.3197;2.3151,1.2563,-1.8065;2.1646,1.9217,-1.0984;-3.3323,1.6525,-1.3819;-3.473,.7625,-.9728;1.5043,.7298,-1.7874;-3.0806,1.4723,-2.2922;3.6233,-.754,-.344;2.9622,-1.4432,-.5032;-3.5032,-.7413,-.0792;-3.1703,-.4613,.8019;-1.074,2.0265,.2443;-.6707,1.2224,-.1239;2.2969,.4449,1.8495;1.4969,-.0988,1.7497;2.9133,.0386,1.2062;1.697,2.8014,.4377;1.9168,2.0746,1.0591;.7263,2.8312,.4317;-2.1012,.1602,2.1582;-1.8149,.9946,1.744;-1.3383,-.4259,1.9983; 0.5763253 0.3797143 0.3143219 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= 388 RedAO= T EigKep= 2.31D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50074619155 -1012.50074619 1 1.009393139348e+03 -4.559800961998e+03 1.466446595440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. 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Mulliken charges: 1 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.916106 -0.414467 -0.441677 -0.388280 -0.830331 0.273032 0.290258 0.362024 0.418582 -0.654861 0.383249 -0.672677 0.395281 0.269878 0.244665 -0.670013 0.281638 -0.664904 0.346508 -0.768142 0.319316 -0.702238 0.351458 0.355278 -0.721249 0.366455 0.346779 -0.664948 0.327754 0.345530 -1.00000 -2.0610 -2.4140 -0.8488 3.2856 -136.6405 -105.5775 -95.6108 -5.0005 6.1890 -6.6282 -24.0309 7.0321 16.9988 -5.0005 6.1890 -6.6282 2.7078 -45.2465 -37.7704 -10.4860 -14.4915 -7.0745 -22.5697 -18.2356 16.9761 -3.1045 -3266.3966 -1489.9083 -843.7343 60.2832 15.8144 -64.2377 -50.5009 89.3691 -15.0465 -766.8730 -630.8635 -343.0175 25.7485 -9.6528 -39.6943 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF5 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5007462 RMSD=1.976e-09 Dipole=0.5560588,-0.6798127,0.9484933 Quadrupole=-9.3913962,5.4935108,3.8978853,15.199157,1.0500064,3.6755342 PG=C01 [X(B1F3H17O9)] 0 -0.4684767872 -0.8179357241 1.2327336622 0 -1.6099545506 -0.5425865149 2.0203999515 0 0.0820172692 0.416629737 0.7565145481 0 0.5079154045 -1.4508096651 2.0432161587 0 -0.8093155873 -1.6215835328 0.0663502199 0 -1.331963605 -2.3829953962 0.3338909966 0 2.2859209526 -1.6346988699 1.29823404 0 -2.9043609364 1.8953522406 0.4737501872 0 2.4030520247 0.8980984797 -1.3048273048 0 -1.3659548043 2.9048320612 0.1907595005 0 -1.2048243666 2.7907171494 -0.7724572049 0 3.8755268877 0.7498971536 -0.1449711236 0 3.6487730891 -0.14353815 0.2150824228 0 -0.7725997413 2.2542722121 0.5901938342 0 3.8102934141 1.3462331075 0.6063990816 0 -3.5140706718 1.1324314238 0.5593479119 0 -3.063295784 0.555558209 1.1930076331 0 3.0244655534 -1.7122527178 0.6737003771 0 2.5843452939 -2.0062834255 -0.1541913958 0 1.4998022241 0.7334642582 -1.6415380788 0 0.9821134432 0.6245542079 -0.826150828 0 -2.4683990773 -0.0902182556 -1.7687137192 0 -1.8612581686 -0.6671428447 -1.2747509793 0 -3.0014675066 0.3190369232 -1.0564438517 0 -0.8880806962 2.1329685059 -2.4515737805 0 -1.4526234149 1.3344516938 -2.3717612543 0 0.0209176815 1.7917053368 -2.4267957549 0 1.4467667062 -2.1293901209 -1.5893345427 0 1.5238556557 -1.2131235237 -1.912192295 0 0.6090685138 -2.1061946574 -1.090590704 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4685,-.8179,1.2327;-1.61,-.5426,2.0204;.082,.4166,.7565;.5079,-1.4508,2.0432;-.8093,-1.6216,.0664;-1.332,-2.383,.3339;2.2859,-1.6347,1.2982;-2.9044,1.8954,.4738;2.4031,.8981,-1.3048;-1.366,2.9048,.1908;-1.2048,2.7907,-.7725;3.8755,.7499,-.145;3.6488,-.1435,.2151;-.7726,2.2543,.5902;3.8103,1.3462,.6064;-3.5141,1.1324,.5593;-3.0633,.5556,1.193;3.0245,-1.7123,.6737;2.5843,-2.0063,-.1542;1.4998,.7335,-1.6415;.9821,.6246,-.8262;-2.4684,-.0902,-1.7687;-1.8613,-.6671,-1.2748;-3.0015,.319,-1.0564;-.8881,2.133,-2.4516;-1.4526,1.3345,-2.3718;.0209,1.7917,-2.4268;1.4468,-2.1294,-1.5893;1.5239,-1.2131,-1.9122;.6091,-2.1062,-1.0906; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-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/ CONF5 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 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1071.4941396227 30 30 30 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) -0.0336586045 0.000000 1.413933 0.000000 1.433171 2.319541 0.000000 1.418010 2.304509 2.307449 0.000000 1.456870 2.371406 2.329187 2.381651 0.000000 2.000735 2.511712 3.164783 2.678790 0.961502 0.000000 2.873691 4.109997 3.059183 1.936522 3.331396 3.818245 0.000000 3.724449 3.164042 3.344403 5.030274 4.113882 4.560291 6.330881 0.000000 4.198770 5.407119 3.141360 4.507583 4.306766 5.234627 3.633829 5.685639 0.000000 3.968649 3.910475 2.933914 5.090638 4.562210 5.289873 5.930433 1.861673 4.524287 0.000000 4.193492 4.367504 3.103225 5.371410 4.508705 5.292209 6.004779 2.289789 4.108795 0.983245 0.000000 4.819392 6.037371 3.913369 4.579528 5.255124 6.096087 3.208736 6.903750 1.880269 5.677111 5.510776 0.000000 4.294435 5.574283 3.650847 3.862126 4.699074 5.462328 2.292192 6.867863 2.224175 5.868616 5.756952 0.989587 0.000000 3.153381 3.251011 2.033461 4.180745 3.911268 4.677909 4.997996 2.164899 3.938918 0.966874 1.526895 4.940515 5.043683 0.000000 4.835679 5.911525 3.845353 4.559999 5.517280 6.358004 3.418816 6.738376 2.415355 5.421765 5.398072 0.961472 1.548753 4.672013 0.000000 3.678726 2.926776 3.671933 5.005135 3.891445 4.143748 6.468606 0.980368 6.208253 2.809210 3.139464 7.432937 7.283745 2.962286 7.327635 0.000000 2.936179 2.000675 3.178494 4.183529 3.330125 3.517199 5.781213 1.528934 6.019757 3.066685 3.508975 7.069315 6.818867 2.914842 6.943739 0.968249 0.000000 3.648694 4.965840 3.632768 2.876969 3.882650 4.420842 0.970312 6.943038 3.333866 6.389561 6.344683 2.730698 1.749559 5.491630 3.158542 7.131463 6.517168 0.000000 3.557450 4.946050 3.600214 3.073876 3.422509 3.964544 1.528618 6.763355 3.129259 6.312125 6.144207 3.043644 2.176968 5.474991 3.649769 6.895748 6.346166 0.982632 0.000000 3.813450 4.970783 2.803775 4.396852 3.714183 4.651187 3.855962 5.022059 0.977926 4.035433 3.507506 2.807855 2.972246 3.529489 3.281322 5.490173 5.374771 3.696817 3.300705 0.000000 2.902412 4.022920 1.832549 3.572851 3.008473 3.968124 3.364097 4.290612 1.524147 3.427419 3.078610 2.975157 2.963985 2.782271 3.251403 4.732147 4.521847 3.446944 3.152774 0.971967 0.000000 3.679395 3.911387 3.624679 5.023989 2.909484 3.311987 5.864738 3.026747 4.992294 3.745029 3.299839 6.602100 6.431025 3.733204 6.864877 2.829871 3.089130 6.226391 5.639877 4.054781 3.647651 0.000000 2.872291 3.307066 3.012793 4.151629 1.953482 2.410816 4.975491 3.272873 4.542601 3.892564 3.555278 6.016237 5.731859 3.632886 6.305466 3.055188 3.004950 5.362743 4.776227 3.659639 3.155073 0.972348 0.000000 3.598483 3.485064 3.578299 5.005599 3.135635 3.467168 6.108852 2.199021 5.441125 3.304051 3.068840 6.950502 6.786491 3.380000 7.086626 1.880201 2.262697 6.590251 6.117392 4.558017 4.001911 0.979275 1.523248 0.000000 4.738990 5.261012 3.765467 5.915692 4.521372 5.324451 6.191176 3.560810 3.697497 2.793933 1.830954 5.470398 5.733810 3.046375 5.660819 4.118561 4.527997 6.313563 5.871040 2.883878 2.900852 2.811808 3.189453 3.114986 0.000000 4.312041 4.779028 3.603280 5.576147 3.885406 4.599405 6.021747 3.243314 4.024299 3.006679 2.177128 5.804264 5.907661 3.175166 6.047137 3.589119 3.988548 6.213016 5.689925 3.100198 2.969985 1.850716 2.318792 2.271573 0.981177 0.000000 4.521271 5.280740 3.468145 5.543652 4.307622 5.184574 5.544938 4.120821 2.780631 3.164500 2.288516 4.598924 4.887333 3.153706 4.874227 4.674167 4.913594 5.559865 5.114744 1.980809 2.201864 3.189264 3.303896 3.630624 0.971263 1.543837 0.000000 3.654058 4.989156 3.721259 3.812786 2.844128 3.388872 3.047450 6.275921 3.187650 6.035191 5.648511 4.034273 3.471075 5.375168 4.742095 6.313971 5.940626 2.790065 1.835450 2.863821 2.895265 4.418022 3.630449 5.105444 4.935856 4.584414 4.255511 0.000000 3.743811 5.073033 3.443398 4.090707 3.086285 3.816961 3.326456 5.913074 2.366250 5.452611 4.977492 3.536507 3.191330 4.853708 4.256925 6.082010 5.814848 3.031139 2.200979 1.965461 2.202278 4.149651 3.487610 4.853697 4.159892 3.944714 3.398917 0.974538 0.000000 2.866802 4.128825 3.170840 3.203203 1.893455 2.423504 2.956455 5.550110 3.505717 5.536512 5.231746 4.440857 3.846636 4.873163 5.004685 5.496478 5.077993 3.016961 2.188274 3.026650 2.768769 3.740965 2.864838 4.349584 4.697258 4.210703 4.162330 0.975203 1.519684 0.000000 BF3H17O9(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 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0425,-1.589,-.2286;1.1687,-2.3108,-.6867;.0164,-.3057,-.8661;-1.134,-2.2881,-.6;.1069,-1.3603,1.2087;.2937,-2.1861,1.6643;-2.8172,-1.3544,-.3874;3.3486,-.0324,-.9482;-1.8632,2.1513,-.3197;2.3151,1.2563,-1.8065;2.1646,1.9217,-1.0984;-3.3323,1.6525,-1.3819;-3.473,.7625,-.9728;1.5043,.7298,-1.7874;-3.0806,1.4723,-2.2922;3.6233,-.754,-.344;2.9622,-1.4432,-.5032;-3.5032,-.7413,-.0792;-3.1703,-.4613,.8019;-1.074,2.0265,.2443;-.6707,1.2224,-.1239;2.2969,.4449,1.8495;1.4969,-.0988,1.7497;2.9133,.0386,1.2062;1.697,2.8014,.4377;1.9168,2.0746,1.0591;.7263,2.8312,.4317;-2.1012,.1602,2.1582;-1.8149,.9946,1.744;-1.3383,-.4259,1.9983; 0.5763253 0.3797143 0.3143219 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= 660 RedAO= T EigKep= 4.45D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50734063460 -1012.55067414528 -0.043333510679 -1012.55093368736 -0.000259542074 -1012.55136371084 -0.000430023483 -1012.55139273860 -0.000029027765 -1012.55139409044 -0.000001351837 -1012.55139421834 -0.000000127903 -1012.55139424055 -0.000000022202 -1012.55139424081 -0.000000000266 -1012.55139424090 -0.000000000087 -1012.55139424 10 1.009232603805e+03 -4.560209865859e+03 1.466965386795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. PT2830.300S Tue Aug 1 19:12:39 2023 -24.54239 -24.53202 -24.53110 -19.02414 -19.02013 -19.01599 -19.01040 -19.00650 -18.99989 -18.99979 -18.99534 -18.99474 -6.74018 -1.08806 -1.04824 -1.04168 -0.91795 -0.90844 -0.90370 -0.89962 -0.89762 -0.88671 -0.88502 -0.88293 -0.87154 -0.47035 -0.43766 -0.42985 -0.42543 -0.41320 -0.41143 -0.40902 -0.40593 -0.40071 -0.39781 -0.38860 -0.38487 -0.33217 -0.32205 -0.31317 -0.30746 -0.30422 -0.29493 -0.29346 -0.29189 -0.28350 -0.28130 -0.27624 -0.26858 -0.26203 -0.25850 -0.24909 -0.22163 -0.21747 -0.21509 -0.20935 -0.20298 -0.19973 -0.19626 -0.19377 -0.18639 0.08767 0.10577 0.12575 0.12817 0.15630 0.17236 0.17777 0.18445 0.19194 0.21028 0.21753 0.22500 0.22907 0.23144 0.23280 0.23937 0.24640 0.25502 0.25876 0.26671 0.26935 0.27516 0.27926 0.28118 0.28732 0.29471 0.30168 0.30431 0.31107 0.31936 0.32185 0.32753 0.33284 0.33365 0.33642 0.34042 0.34328 0.34699 0.35116 0.35690 0.36078 0.36259 0.37300 0.37571 0.37944 0.38024 0.38185 0.38717 0.39029 0.39757 0.39769 0.40748 0.40988 0.41445 0.42673 0.43806 0.45377 0.45997 0.47618 0.47891 0.49363 0.50530 0.51660 0.52803 0.53261 0.54590 0.54874 0.57303 0.57656 0.58691 0.58932 0.59987 0.60364 0.60740 0.61871 0.62554 0.62674 0.63446 0.63889 0.64292 0.65442 0.66264 0.66513 0.67109 0.67664 0.68184 0.68515 0.70484 0.70541 0.71033 0.71537 0.72404 0.73351 0.74051 0.74430 0.75874 0.76111 0.76918 0.78328 0.78706 0.80281 0.81461 0.82711 0.82977 0.83518 0.84462 0.84776 0.85634 0.86511 0.87203 0.88150 0.88888 0.90016 0.90847 0.92843 0.94457 0.96036 0.96909 0.97929 0.98687 0.98982 1.00702 1.00989 1.01899 1.02825 1.03944 1.04122 1.04618 1.04904 1.05691 1.06065 1.06505 1.07656 1.07839 1.08678 1.08939 1.09161 1.10102 1.10236 1.11884 1.12549 1.12785 1.13602 1.14535 1.14948 1.15077 1.15873 1.16268 1.16848 1.17474 1.18127 1.18439 1.18868 1.19636 1.20749 1.21034 1.22194 1.22409 1.23242 1.24496 1.24899 1.25953 1.26482 1.27315 1.28757 1.29086 1.29549 1.30713 1.31338 1.32148 1.32518 1.34214 1.34732 1.35655 1.35880 1.36985 1.37006 1.38574 1.38831 1.39831 1.40385 1.41351 1.41966 1.42590 1.43469 1.45312 1.45844 1.46186 1.46988 1.47746 1.49297 1.49647 1.51309 1.52608 1.53431 1.53523 1.54455 1.54686 1.55638 1.56031 1.57892 1.58274 1.59415 1.61287 1.61493 1.63120 1.63787 1.63877 1.65800 1.66524 1.67040 1.67697 1.68910 1.70023 1.71460 1.72258 1.73113 1.73757 1.74923 1.78259 1.78911 1.79565 1.80404 1.82158 1.83202 1.84914 1.85468 1.86263 1.88137 1.89775 1.90113 1.92176 1.96797 1.98675 2.02357 2.04254 2.07175 2.09547 2.10688 2.12308 2.13191 2.14516 2.16125 2.17213 2.18710 2.19637 2.22115 2.23116 2.23486 2.25402 2.26708 2.28438 2.29203 2.30495 2.32125 2.34245 2.35056 2.35882 2.37209 2.40000 2.42880 2.43401 2.49677 2.63514 2.65963 2.71561 2.77615 2.80168 2.81214 2.81970 2.84100 2.85523 2.86029 2.86874 2.87751 2.89590 2.90762 2.93438 2.94771 2.96807 2.98086 3.01759 3.01846 3.04198 3.08467 3.10779 3.16188 3.19094 3.21640 3.25083 3.27060 3.28501 3.29912 3.31503 3.32272 3.34198 3.34708 3.36077 3.38911 3.39279 3.39688 3.40915 3.43659 3.44147 3.45621 3.47336 3.48256 3.49699 3.50575 3.51142 3.54220 3.54920 3.56118 3.56401 3.57397 3.57690 3.58458 3.58938 3.59400 3.60652 3.61305 3.62137 3.65350 3.65860 3.67127 3.67668 3.68326 3.70695 3.71083 3.72760 3.73924 3.74608 3.75178 3.92098 3.93449 3.99695 4.00003 4.02033 4.02875 4.04515 4.07098 4.08000 4.12654 4.15415 4.19973 4.20796 4.23445 4.23872 4.24898 4.25855 4.26726 4.27799 4.31638 4.32073 4.33534 4.34496 4.35330 4.36690 4.37915 4.39251 4.40668 4.42587 4.43072 4.45271 4.47066 4.47167 4.47706 4.50549 4.52298 4.74071 4.76990 4.77651 4.80144 4.81365 4.82182 4.82866 4.83983 4.84345 4.84854 4.86396 4.87192 4.87511 4.88889 4.91130 4.92802 4.93283 4.94589 4.96015 4.98645 4.99323 5.01446 5.01928 5.02400 5.02890 5.04369 5.06916 5.08598 5.10501 5.12260 5.12753 5.13316 5.13498 5.14308 5.14741 5.15137 5.16175 5.17026 5.17724 5.18338 5.22837 5.25053 5.25956 5.27605 5.30861 5.31225 5.32178 5.33217 5.34025 5.34765 5.35609 5.36670 5.37618 5.38947 5.39599 5.40370 5.40891 5.41980 5.42731 5.43483 5.43835 5.44128 5.45159 5.45762 5.46475 5.47109 5.48752 5.49215 5.50044 5.51755 5.52492 5.54824 5.55222 5.56025 5.56990 5.57519 5.59429 5.60489 5.62759 5.65293 5.67639 5.68885 5.69861 5.71034 5.71663 5.72116 5.72350 5.72817 5.73945 5.75161 5.76558 5.77060 5.78833 5.79021 5.80896 5.81253 5.82778 5.84793 5.87954 5.89834 5.90542 5.91448 5.93303 5.94583 5.96908 5.97776 5.99647 6.02050 6.08314 6.19451 6.54478 6.62121 6.63933 6.65577 6.69854 6.74554 6.76446 6.76574 6.77208 6.77635 6.81311 6.83380 6.84913 6.88933 6.91010 6.98005 6.99025 7.02621 7.04860 7.05257 7.08439 7.09290 7.10643 7.11812 7.13040 7.13810 7.14341 7.16781 7.17515 7.19196 7.20099 7.20881 7.21209 7.22804 7.23511 7.24619 7.25371 7.27823 7.35905 7.45691 7.49188 7.50221 7.55944 7.57863 7.77207 8.16410 8.18759 14.46020 14.47766 14.48261 14.48939 14.49392 14.49476 14.50060 14.50213 14.50352 14.50710 14.51231 14.51497 14.52237 14.52660 14.53366 14.54610 14.55954 14.56147 14.56853 14.57050 14.58191 14.58787 14.59299 14.59784 14.61948 14.63402 14.70308 14.76589 14.77173 14.78454 14.79798 14.80245 14.80721 14.81263 14.81561 14.82268 15.11063 15.16512 15.20000 15.20427 15.21304 15.21409 15.21746 15.22003 15.22203 16.12817 19.46072 19.47535 19.48277 19.50232 19.51412 19.52561 19.54663 19.55632 19.57235 19.59014 19.65251 19.69124 19.72165 19.74563 19.75041 50.10886 50.15302 50.15465 50.16206 50.16647 50.17013 50.17643 50.18936 50.28159 67.10639 67.18163 67.18894 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 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.182742 -0.467488 -0.425971 -0.504375 -0.907856 0.233106 0.291475 0.343984 0.373818 -0.659619 0.374151 -0.672618 0.441823 0.272791 0.211786 -0.642849 0.281622 -0.669330 0.344382 -0.772929 0.387378 -0.700399 0.375705 0.330777 -0.679158 0.349081 0.311725 -0.649498 0.294158 0.351586 -1.00000 -1.9703 -2.1373 -0.7597 3.0046 -133.8365 -104.3365 -94.8143 -4.8012 5.7705 -6.4051 -22.8407 6.6593 16.1815 -4.8012 5.7705 -6.4051 3.6082 -41.6531 -36.4104 -10.2074 -12.1064 -5.8843 -21.5730 -17.4390 16.2456 -3.3642 -3204.3881 -1473.4087 -835.5720 57.2292 12.9482 -62.1567 -49.2792 83.5058 -14.8834 -754.0402 -623.6726 -342.1056 23.9135 -8.5140 -36.7970 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF5 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5513942 RMSD=2.929e-09 Dipole=0.5461392,-0.6211955,0.8444913 Quadrupole=-8.9337297,5.314718,3.6190118,14.4458954,0.9292085,3.5368202 PG=C01 [X(B1F3H17O9)] 0 -0.4684767872 -0.8179357241 1.2327336622 0 -1.6099545506 -0.5425865149 2.0203999515 0 0.0820172692 0.416629737 0.7565145481 0 0.5079154045 -1.4508096651 2.0432161587 0 -0.8093155873 -1.6215835328 0.0663502199 0 -1.331963605 -2.3829953962 0.3338909966 0 2.2859209526 -1.6346988699 1.29823404 0 -2.9043609364 1.8953522406 0.4737501872 0 2.4030520247 0.8980984797 -1.3048273048 0 -1.3659548043 2.9048320612 0.1907595005 0 -1.2048243666 2.7907171494 -0.7724572049 0 3.8755268877 0.7498971536 -0.1449711236 0 3.6487730891 -0.14353815 0.2150824228 0 -0.7725997413 2.2542722121 0.5901938342 0 3.8102934141 1.3462331075 0.6063990816 0 -3.5140706718 1.1324314238 0.5593479119 0 -3.063295784 0.555558209 1.1930076331 0 3.0244655534 -1.7122527178 0.6737003771 0 2.5843452939 -2.0062834255 -0.1541913958 0 1.4998022241 0.7334642582 -1.6415380788 0 0.9821134432 0.6245542079 -0.826150828 0 -2.4683990773 -0.0902182556 -1.7687137192 0 -1.8612581686 -0.6671428447 -1.2747509793 0 -3.0014675066 0.3190369232 -1.0564438517 0 -0.8880806962 2.1329685059 -2.4515737805 0 -1.4526234149 1.3344516938 -2.3717612543 0 0.0209176815 1.7917053368 -2.4267957549 0 1.4467667062 -2.1293901209 -1.5893345427 0 1.5238556557 -1.2131235237 -1.912192295 0 0.6090685138 -2.1061946574 -1.090590704