Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF80 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:-1.3288,-1.3534,.536;-2.0144,-1.0009,-.6557;-2.2495,-1.4462,1.5686;-.722,-2.622,.3475;-.3127,-.3348,.7957;.5425,-.6895,1.0735;.9391,-2.8735,-.6378;.1529,.669,-.6051;2.4468,2.3022,.5013;.2034,-1.1182,-2.9008;-.6471,-1.2997,-2.4872;1.45,3.5066,1.3999;.5968,3.0442,1.6012;.8322,-1.6607,-2.3807;1.2203,4.1241,.7034;.3983,1.1761,-1.4096;.3903,.4798,-2.1016;1.7343,-2.6357,-1.132;2.1792,-2.0109,-.5357;2.8055,1.6491,-.1353;2.0758,1.5572,-.7802;-.8891,2.2534,1.7676;-.7122,1.2999,1.6815;-1.4338,2.4293,.9804;-2.1643,2.2302,-.8042;-2.5499,1.3549,-.6967;-1.2995,2.0313,-1.2048;2.5716,-.7696,.8474;2.7252,.157,.5063;3.1995,-.909,1.556; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229307/Gau-12553.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229307/" 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/ CONF80 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 1 1 1 1 4 5 5 5 7 8 9 9 10 10 10 12 12 13 14 16 16 16 18 19 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 8 23 18 16 12 20 11 14 17 13 15 22 18 17 21 27 19 28 21 29 23 24 25 26 27 29 30 1.4193 1.3866 1.4188 1.4621 1.9477 0.9667 1.7851 1.9017 0.966 0.9821 1.8032 0.98 0.963 0.9799 1.7964 0.9911 0.9587 1.6914 1.8232 0.9817 1.8318 1.912 0.9715 1.8994 0.9782 1.6261 0.9736 0.9733 1.9386 0.9625 0.9736 0.9993 0.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 8 4 11 11 14 9 9 13 8 8 8 17 17 21 10 7 7 14 18 9 9 21 16 13 13 23 5 22 24 24 26 16 19 19 29 1 1 1 1 1 1 4 5 5 5 5 5 5 7 10 10 10 12 12 12 16 16 16 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 23 24 25 25 25 27 28 28 28 3 4 5 4 5 5 7 6 8 23 8 23 23 18 14 17 17 13 15 15 17 21 27 21 27 27 16 14 19 19 28 21 29 29 20 23 24 24 22 25 26 27 27 25 29 30 30 108.7358 108.4894 108.17 108.8497 112.0733 110.4428 123.1904 114.2225 115.6999 122.3835 101.6036 111.5596 86.384 158.2964 103.5582 93.9311 100.929 105.3901 101.5756 103.9929 102.078 93.141 85.4903 113.4021 112.6774 133.1025 160.9679 94.281 102.7896 107.6422 164.1147 102.5817 109.7043 97.88 158.3137 106.8327 109.1229 101.9555 157.1022 159.5321 98.1416 93.7323 102.4832 157.5345 112.9034 125.416 106.6802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 12 12 10 20 5 12 12 10 20 8 9 13 14 29 8 9 13 14 29 16 20 22 18 28 16 20 22 18 28 9 1 7 1 2 9 1 7 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 182.6714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.3583 177.7568 167.7535 173.3436 177.9317 168.3961 186.0105 179.1934 178.9406 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 6 23 23 23 1 6 8 4 4 11 11 17 17 13 13 15 15 11 14 9 9 15 15 8 21 27 8 17 27 8 17 21 7 14 18 18 9 29 9 9 21 21 13 24 13 23 22 22 24 26 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 10 12 12 12 12 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 20 20 20 22 22 22 22 24 24 25 25 4 4 4 5 5 5 5 5 5 5 5 5 7 16 16 16 16 16 16 16 16 16 23 23 23 18 18 18 18 18 18 20 20 20 20 17 17 22 22 22 22 17 17 17 21 21 21 27 27 27 19 19 28 28 21 21 28 28 28 28 23 23 24 24 25 25 27 27 7 7 7 6 8 23 6 8 23 6 8 23 18 17 21 27 17 21 27 17 21 27 22 22 22 14 19 7 19 7 19 21 29 21 29 16 16 23 24 23 24 10 10 10 20 20 20 25 25 25 28 28 29 30 16 16 19 30 19 30 5 5 25 25 26 27 16 16 78.7856 -163.0477 -39.6098 -136.8211 -19.3509 83.4959 103.3182 -139.2116 -36.3648 -18.2308 99.2394 -157.9138 4.0503 -38.8532 -153.5339 73.4925 84.9205 -29.7602 -162.7338 -163.5821 81.7372 -51.2364 -103.8048 115.5737 14.5197 -54.5454 54.6411 -0.5123 -104.006 94.4143 -9.0793 54.4317 -45.5688 -52.0886 -152.0891 45.835 -58.7961 21.2013 -87.3525 126.1847 17.6309 2.2885 101.1277 -87.8413 -15.1645 -119.7658 71.5968 0.472 101.6889 -89.6119 -17.6061 81.1669 -109.1858 117.7543 -60.8332 51.4785 144.1528 -72.5781 38.6951 -178.0358 -75.1711 39.2795 86.805 -25.9445 61.8914 -41.2968 48.9886 -50.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1073.2021533016 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= 1.39D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 19 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00360 0.00453 0.00523 0.00612 0.00674 0.00771 0.00921 0.01067 0.01215 0.01398 0.01569 0.01684 0.01879 0.02017 0.02320 0.02468 0.02914 0.02986 0.03204 0.03438 0.03781 0.04214 0.04359 0.04618 0.04707 0.04795 0.05202 0.05215 0.05327 0.05655 0.05671 0.05919 0.06096 0.06455 0.06625 0.06954 0.07004 0.07397 0.07417 0.07610 0.08079 0.08241 0.08670 0.09046 0.09508 0.09610 0.09660 0.09917 0.10702 0.11580 0.11733 0.12511 0.13683 0.14235 0.15367 0.16095 0.16824 0.18157 0.19060 0.19497 0.19939 0.21316 0.34248 0.41107 0.41784 0.44885 0.46432 0.46864 0.47098 0.48681 0.48986 0.49759 0.50118 0.50764 0.51061 0.52011 0.52432 0.53935 0.54686 0.55101 0.55409 0.56001 0.56407 -1.65402348e-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 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 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 2.73142 2.63367 2.70477 2.75355 3.50827 1.83117 3.37261 3.51469 1.83642 1.86223 3.45165 1.85250 1.83232 1.85100 3.48706 1.87933 1.81608 3.21579 3.53492 1.85451 3.46878 3.63142 1.83950 3.63598 1.85302 3.16187 1.84968 1.84678 3.63736 1.83104 1.84495 1.88778 1.81522 1.89235 1.88317 1.87847 1.91524 1.96321 1.92898 2.11379 1.99385 1.98366 2.04689 1.78959 2.03788 1.53976 2.79183 1.80818 1.62179 1.75304 1.82721 1.98920 1.83297 1.78394 1.60609 1.48088 2.09100 1.87348 2.30806 2.72389 1.63145 1.79527 1.92490 2.84361 1.80684 1.94895 1.72411 2.75139 1.83589 2.00140 1.77353 2.74673 2.75502 1.76647 1.64978 1.78268 2.68964 2.03265 2.13320 1.86147 3.15451 2.99556 3.06607 2.86081 2.98864 3.12866 3.04214 3.15700 3.17917 3.10882 1.32149 -2.90308 -0.72809 -2.33666 -0.29114 1.46854 1.86317 -2.37450 -0.61482 -0.28419 1.76133 -2.76217 0.04483 -0.66968 -2.78265 1.19308 1.48799 -0.62498 -2.93243 -2.75111 1.41911 -0.88835 -1.78479 2.03712 0.23676 -0.96013 0.98988 0.08938 -1.71190 1.71930 -0.08198 0.80219 -0.98435 -1.15760 -2.94414 0.59368 -1.22859 0.55061 -1.36597 2.63987 0.72330 0.18260 1.91975 -1.35954 -0.14680 -1.98493 1.33458 -0.07593 1.69046 -1.61271 -0.24149 1.48059 -1.93826 2.00963 -1.19285 0.81295 2.44776 -1.34663 0.58039 3.06918 -1.39100 0.70037 1.57341 -0.39669 0.95791 -0.84573 0.98714 -0.80191 0.00002 -0.00004 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 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-0.00013 0.00016 0.00020 0.00099 0.00102 -0.00009 -0.00005 0.00016 0.00041 0.00038 0.00003 0.00024 0.00014 0.00046 0.00106 0.00100 -0.00139 -0.00106 -0.00061 -0.00038 0.00051 0.00025 0.00044 0.00018 -0.00048 -0.00058 0.00037 0.00042 0.00005 -0.00003 -0.00019 -0.00057 2.73140 2.63377 2.70482 2.75340 3.50868 1.83117 3.37276 3.51541 1.83641 1.86223 3.45218 1.85245 1.83232 1.85101 3.48708 1.87927 1.81607 3.21624 3.53474 1.85450 3.46896 3.63087 1.83946 3.63676 1.85299 3.16225 1.84963 1.84682 3.63625 1.83102 1.84497 1.88771 1.81521 1.89231 1.88315 1.87855 1.91518 1.96322 1.92902 2.11394 1.99394 1.98339 2.04705 1.78968 2.03783 1.53961 2.79162 1.80820 1.62169 1.75294 1.82709 1.99000 1.83300 1.78394 1.60609 1.48059 2.09112 1.87379 2.30767 2.72413 1.63137 1.79535 1.92493 2.84331 1.80688 1.94915 1.72411 2.75166 1.83588 2.00130 1.77356 2.74672 2.75521 1.76680 1.64995 1.78267 2.68994 2.03226 2.13327 1.86154 3.15438 2.99523 3.06609 2.86091 2.98852 3.12832 3.04235 3.15718 3.17924 3.10873 1.32176 -2.90292 -0.72792 -2.33675 -0.29124 1.46818 1.86308 -2.37460 -0.61518 -0.28424 1.76127 -2.76249 0.04423 -0.66969 -2.78274 1.19338 1.48796 -0.62509 -2.93216 -2.75122 1.41892 -0.88815 -1.78425 2.03733 0.23695 -0.95990 0.99014 0.08953 -1.71183 1.71936 -0.08200 0.80218 -0.98436 -1.15791 -2.94445 0.59354 -1.22872 0.55077 -1.36577 2.64086 0.72432 0.18251 1.91970 -1.35938 -0.14639 -1.98455 1.33461 -0.07570 1.69060 -1.61226 -0.24043 1.48159 -1.93966 2.00857 -1.19346 0.81256 2.44827 -1.34639 0.58083 3.06936 -1.39148 0.69979 1.57378 -0.39627 0.95796 -0.84576 0.98695 -0.80248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001452 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.037032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 5 5 7 8 9 9 10 10 10 12 12 13 14 16 16 16 18 19 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 8 23 18 16 12 20 11 14 17 13 15 22 18 17 21 27 19 28 21 29 23 24 25 26 27 29 30 1.4454 1.3937 1.4313 1.4571 1.8565 0.969 1.7847 1.8599 0.9718 0.9855 1.8265 0.9803 0.9696 0.9795 1.8453 0.9945 0.961 1.7017 1.8706 0.9814 1.8356 1.9217 0.9734 1.9241 0.9806 1.6732 0.9788 0.9773 1.9248 0.9689 0.9763 0.999 0.9606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 8 4 11 11 14 9 9 13 8 8 8 17 17 21 10 7 7 14 18 9 9 21 16 13 13 23 5 22 24 24 26 16 19 19 29 1 1 1 1 1 1 4 5 5 5 5 5 5 7 10 10 10 12 12 12 16 16 16 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 23 24 25 25 25 27 28 28 28 3 4 5 4 5 5 7 6 8 23 8 23 23 18 14 17 17 13 15 15 17 21 27 21 27 27 16 14 19 19 28 21 29 29 20 23 24 24 22 25 26 27 27 25 29 30 30 108.4239 107.898 107.6282 109.735 112.4835 110.5227 121.1115 114.2389 113.6552 117.278 102.536 116.7621 88.222 159.9603 103.601 92.9215 100.4421 104.6914 113.9728 105.0212 102.2124 92.0223 84.8484 119.8055 107.3426 132.2422 156.0676 93.4753 102.8614 110.2887 162.9268 103.5245 111.6664 98.7845 157.6431 105.1889 114.6718 101.616 157.3762 157.8509 101.2113 94.5254 102.1398 154.1051 116.4624 122.2234 106.6546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 12 10 20 5 12 12 10 8 9 13 14 29 8 9 13 14 16 20 22 18 28 16 20 22 18 9 1 7 1 2 9 1 7 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 180.7403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.6328 175.6727 163.9123 171.2366 179.259 174.302 180.883 182.1528 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 6 23 23 23 1 6 8 4 4 11 11 17 17 13 13 15 15 11 14 9 9 15 15 8 21 27 8 17 27 8 17 21 7 14 18 18 9 29 9 9 21 21 13 24 13 23 22 22 24 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 10 12 12 12 12 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 20 20 20 22 22 22 22 24 24 25 4 4 4 5 5 5 5 5 5 5 5 5 7 16 16 16 16 16 16 16 16 16 23 23 23 18 18 18 18 18 18 20 20 20 20 17 17 22 22 22 22 17 17 17 21 21 21 27 27 27 19 19 28 28 21 21 28 28 28 28 23 23 24 24 25 25 27 7 7 7 6 8 23 6 8 23 6 8 23 18 17 21 27 17 21 27 17 21 27 22 22 22 14 19 7 19 7 19 21 29 21 29 16 16 23 24 23 24 10 10 10 20 20 20 25 25 25 28 28 29 30 16 16 19 30 19 30 5 5 25 25 26 27 16 75.7158 -166.3344 -41.7164 -133.8809 -16.6812 84.1411 106.7516 -136.0487 -35.2264 -16.2828 100.9169 -158.2608 2.5683 -38.3698 -159.4342 68.3584 85.2558 -35.8086 -168.0159 -157.6269 81.3088 -50.8986 -102.2612 116.7184 13.5652 -55.0115 56.7162 5.1212 -98.0848 98.5089 -4.6971 45.9623 -56.3988 -66.3256 -168.6867 34.0155 -70.3931 31.5475 -78.264 151.2534 41.4418 10.4621 109.9937 -77.8957 -8.411 -113.7283 76.4657 -4.3507 96.8565 -92.4018 -13.8361 84.8314 -111.0543 115.1433 -68.3451 46.5784 140.2465 -77.1564 33.2539 175.851 -79.6984 40.1284 90.1497 -22.7286 54.8842 -48.4569 56.5587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342026109 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:-1.3288,-1.3534,.536;-2.0144,-1.0009,-.6557;-2.2495,-1.4462,1.5686;-.722,-2.622,.3475;-.3127,-.3348,.7957;.5426,-.6895,1.0735;.9391,-2.8735,-.6378;.1529,.669,-.6051;2.4468,2.3022,.5013;.2034,-1.1182,-2.9008;-.6471,-1.2997,-2.4872;1.45,3.5066,1.3998;.5968,3.0442,1.6012;.8322,-1.6607,-2.3807;1.2203,4.1241,.7033;.3983,1.1761,-1.4096;.3903,.4798,-2.1016;1.7343,-2.6357,-1.132;2.1792,-2.0109,-.5357;2.8055,1.6491,-.1353;2.0758,1.5572,-.7802;-.8891,2.2534,1.7676;-.7122,1.2999,1.6815;-1.4338,2.4293,.9804;-2.1643,2.2301,-.8042;-2.5499,1.3549,-.6967;-1.2995,2.0313,-1.2049;2.5716,-.7696,.8474;2.7252,.157,.5063;3.1995,-.909,1.556; 0.000000 1.419258 0.000000 1.386559 2.280577 0.000000 1.418813 2.303151 2.281835 0.000000 1.462054 2.333676 2.363002 2.366364 0.000000 2.057115 3.102410 2.934803 2.420861 0.966654 0.000000 2.971867 3.497127 4.131915 1.947683 3.172855 2.802801 0.000000 2.754592 2.736494 3.869156 3.536070 1.785095 2.194344 3.628898 0.000000 5.255481 5.670225 6.102816 5.857715 3.828197 3.592222 5.509913 3.025453 0.000000 3.770219 3.157993 5.108813 3.697237 3.813666 4.011703 2.956940 2.909812 5.320356 0.000000 3.099618 2.305100 4.363403 3.128901 3.438118 3.803485 2.900531 2.838764 5.610488 0.962968 0.000000 5.664655 6.045279 6.184245 6.586751 4.269509 4.305568 6.717132 3.708679 1.803230 6.437281 6.527529 0.000000 4.917470 5.317386 5.316538 5.951170 3.590741 3.771205 6.336361 3.271983 2.276525 6.143907 6.093602 0.991117 0.000000 3.643030 3.393248 5.013996 3.283770 3.627443 3.599817 2.126052 3.006990 5.159227 0.979884 1.526401 6.432403 6.168191 0.000000 6.043953 6.210970 6.619359 7.029178 4.715982 4.875217 7.130582 3.845649 2.205595 6.442496 6.563939 0.958745 1.536567 6.567066 0.000000 3.628551 3.335961 4.770365 4.332186 2.766111 3.109172 4.157806 0.982102 3.019285 2.743232 2.895479 3.798758 3.548766 3.029629 3.719029 0.000000 3.643215 3.172682 4.914107 4.105695 3.090639 3.386993 3.699807 1.527007 3.784880 1.796445 2.095642 4.748137 4.508773 2.203377 4.673079 0.981707 0.000000 3.716095 4.117326 4.957725 2.867548 3.633220 3.173637 0.966008 3.701343 5.249591 2.788461 3.048422 6.649772 6.405076 1.823180 7.023406 4.048689 3.528885 0.000000 3.726571 4.315214 4.935642 3.093673 3.285044 2.648430 1.514122 3.360521 4.444094 3.208561 3.507515 5.892499 5.711747 2.311171 6.331964 3.754004 3.443271 0.971532 0.000000 5.153467 5.524918 6.167374 5.560459 3.811221 3.471478 4.918367 2.866631 0.980005 4.698615 5.113496 2.764837 3.136800 4.459911 3.056469 2.764479 3.326677 4.527741 3.734743 0.000000 4.668549 4.825858 5.765847 5.154144 3.430420 3.291633 4.576441 2.125320 1.528069 3.893624 4.300000 2.990747 3.173211 3.803022 3.085771 1.831754 2.397401 4.221481 3.578002 0.978228 0.000000 3.836611 4.210622 3.946807 5.080780 2.824150 3.345520 5.950969 3.037357 3.568462 5.861317 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2.989293 4.407262 4.859495 3.233557 4.003712 5.290088 2.079381 4.167172 3.721823 3.402917 4.280249 3.659047 4.305308 4.341457 1.921662 2.404193 5.446044 5.284593 4.265031 3.435827 3.009649 3.030464 2.225892 0.976308 1.513244 0.000000 3.907595 4.766315 4.908099 3.789952 2.857838 1.983624 3.058158 3.144290 3.164165 4.540670 4.666341 4.491626 4.439279 3.898692 5.314212 3.681468 3.907241 2.868870 1.924075 2.664527 2.926526 4.735778 3.987844 5.161811 5.791200 5.631552 5.190098 0.000000 4.274457 4.954119 5.292147 4.423362 3.020913 2.345536 3.742068 2.842394 2.229731 4.586200 4.788533 3.733881 3.819267 4.090994 4.494415 3.200207 3.585915 3.457378 2.532395 1.673187 2.064513 4.397467 3.806787 4.798212 5.455469 5.460523 4.777315 0.998972 0.000000 4.634913 5.620334 5.497268 4.417892 3.613354 2.681717 3.694530 4.061710 3.574174 5.455568 5.587748 4.823459 4.873465 4.757989 5.691726 4.595909 4.854204 3.503529 2.568227 3.155360 3.636106 5.300647 4.580548 5.844204 6.646071 6.499524 6.074921 0.960575 1.571842 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:-1.4329,-1.0379,-.815;-1.6532,-1.5034,.5356;-1.4327,-2.1412,-1.6666;-2.5109,-.1617,-1.1596;-.1652,-.3198,-.833;-.1955,.5293,-1.299;-2.5911,1.5689,-.4924;.4156,.1486,.7883;2.9611,1.604,-.0192;-1.9528,.805,2.3061;-2.1124,-.0377,1.8539;4.0082,.2019,-.5426;3.3787,-.5624,-.6347;-2.1473,1.4755,1.6191;4.6452,-.0785,.1202;.7196,.4123,1.6878;-.1218,.663,2.1261;-2.3389,2.3741,-.0103;-1.4652,2.5856,-.384;2.2935,2.2348,.3234;1.8168,1.7162,1.0055;2.2049,-1.788,-.7607;1.3838,-1.3298,-1.0326;1.9361,-2.1846,.0911;.9192,-2.4128,1.7094;.0185,-2.4785,1.3582;.9713,-1.4723,1.9663;.2109,2.4707,-1.3218;1.0357,2.4512,-.7586;.4105,3.0211,-2.0833; 0.5233539 0.4063397 0.3342315 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= 401 401 401 401 401 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= 1.32D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 7.03461931e-01 8.65977117e-01 -2.10244318e-01 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 0.001986111 0.002086490 0.002243914 -0.001842052 0.004434116 -0.008710320 -0.005823456 0.000782978 0.007453883 0.006801655 -0.007315371 -0.002907127 0.002180335 0.004799176 -0.000199894 0.001066098 -0.001723307 0.000222430 -0.004629215 -0.001472468 0.003151617 -0.001747406 -0.002686092 0.002814241 0.000100366 0.001313702 0.001018820 0.001064784 0.001928346 -0.001859602 -0.004771580 -0.000971509 0.002142346 0.003275157 -0.000714652 0.001263868 -0.001912034 -0.000241200 0.000859180 0.001852242 -0.002106737 -0.000139153 -0.000756141 0.003227578 -0.001714670 0.000733568 0.002885557 -0.000691384 0.000178884 0.000078345 -0.001759530 0.001254846 0.000400775 -0.003504687 0.001921482 0.001355611 0.002585886 0.002002395 0.000200336 -0.000065844 -0.001941496 0.000258129 -0.002288387 0.000436237 0.002207205 0.002206008 0.000221336 -0.005096649 -0.000762589 -0.002415538 0.000832184 -0.002110896 -0.000206771 0.003369784 0.002223078 -0.002172836 -0.004754602 -0.000287046 0.003210877 -0.000770540 -0.002298275 -0.004048085 -0.002364924 -0.001908854 0.001432849 0.000928298 0.000647074 0.002547387 -0.000870559 0.002375912 0.008710320 0.002736389 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50001666635 -1012.50001834044 -0.000001674091 -1012.50001832469 0.000000015752 -1012.50001837286 -0.000000048169 -1012.50001837346 -0.000000000602 -1012.50001837353 -0.000000000066 -1012.50001837357 -0.000000000043 -1012.50001837 7 1.009388527218e+03 -4.576186953858e+03 1.475122237645e+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) PT15613.400S Tue Aug 1 18:25:07 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 1.172676 -0.519446 -0.393477 -0.497723 -1.085629 0.396901 0.266689 0.424343 0.386922 -0.677429 0.273108 -0.666415 0.420810 0.389892 0.226744 -0.856554 0.441267 -0.615491 0.357327 -0.713375 0.337342 -0.687789 0.348709 0.335893 -0.586392 0.265283 0.328866 -0.780512 0.425025 0.282436 -1.00000 -24.51899 -24.51862 -24.50240 -19.03328 -19.02001 -19.00695 -19.00681 -19.00590 -19.00531 -19.00276 -19.00036 -18.99695 -6.72756 -1.06742 -1.02795 -1.01937 -0.92419 -0.91270 -0.90660 -0.89924 -0.89719 -0.88969 -0.88684 -0.88336 -0.87527 -0.45412 -0.44429 -0.43172 -0.42310 -0.41942 -0.41414 -0.41156 -0.40902 -0.40196 -0.39312 -0.37056 -0.36823 -0.33580 -0.31973 -0.30806 -0.30112 -0.29698 -0.29065 -0.28767 -0.28108 -0.27733 -0.27219 -0.26931 -0.25613 -0.25046 -0.23895 -0.23206 -0.22903 -0.21644 -0.21385 -0.20498 -0.20438 -0.20105 -0.19777 -0.19627 -0.19474 0.09699 0.12150 0.12791 0.14029 0.14839 0.16622 0.17814 0.19295 0.19406 0.20652 0.21213 0.22951 0.23216 0.23947 0.24463 0.24709 0.25023 0.26045 0.26760 0.27057 0.27550 0.27962 0.28436 0.29223 0.29883 0.30244 0.31173 0.31630 0.32292 0.32642 0.33019 0.33438 0.33781 0.34758 0.35062 0.35707 0.35773 0.36131 0.36350 0.37016 0.37208 0.37682 0.38331 0.38654 0.38969 0.39409 0.40214 0.40649 0.41003 0.41259 0.42043 0.43363 0.44051 0.44602 0.45501 0.47494 0.47802 0.48689 0.49273 0.50608 0.52100 0.53384 0.54080 0.54860 0.55895 0.57271 0.58158 0.59119 0.59545 0.60708 0.61278 0.62792 0.63287 0.64384 0.65246 0.66057 0.66218 0.67212 0.67694 0.68360 0.69216 0.69425 0.70622 0.71169 0.72349 0.72803 0.75204 0.75537 0.75767 0.77169 0.78811 0.82278 0.84698 0.92319 1.05152 1.06062 1.06308 1.07708 1.08078 1.09368 1.10144 1.10971 1.12310 1.13166 1.13477 1.14262 1.14695 1.15537 1.16264 1.16966 1.17523 1.18184 1.18898 1.19671 1.20736 1.20815 1.20982 1.23026 1.23940 1.24994 1.27016 1.32030 1.33445 1.36173 1.36636 1.37652 1.39051 1.40113 1.40478 1.41304 1.42725 1.43816 1.43921 1.45256 1.46107 1.46788 1.48559 1.49097 1.50444 1.50923 1.51272 1.51810 1.52574 1.53383 1.53816 1.54515 1.55664 1.56461 1.56728 1.58116 1.60255 1.60793 1.61462 1.62772 1.63484 1.64829 1.65683 1.66632 1.69874 1.71766 1.72295 1.72918 1.74970 1.75337 1.76366 1.79207 1.80850 1.81264 1.82401 1.84280 1.86397 1.88033 1.90161 1.91216 1.92641 1.93539 1.96154 1.98726 2.11389 2.12290 2.14463 2.21009 2.22539 2.24628 2.28735 2.29967 2.33268 2.35186 2.36603 2.37023 2.37931 2.38675 2.40458 2.42562 2.45059 2.46054 2.48965 2.49107 2.52553 2.55224 2.59230 2.61424 2.64002 2.69947 2.72129 2.75424 2.75582 2.78009 2.80998 2.82503 2.82896 2.87618 2.88536 2.90195 2.91041 2.92042 2.95316 3.00551 3.17444 3.18523 3.20315 3.21241 3.21948 3.23221 3.23865 3.24727 3.25125 3.25473 3.26339 3.26564 3.26929 3.27742 3.28007 3.28558 3.30776 3.31913 3.34451 3.41455 3.41889 3.44020 3.45974 3.47041 3.47552 3.49753 3.51650 3.67362 3.77851 3.79460 3.81214 3.81489 3.83766 3.85277 3.85487 3.89882 3.91539 3.94068 3.94665 3.96011 3.96897 3.98348 4.00563 4.00928 4.02376 4.03209 4.03474 4.03805 4.04062 4.04835 4.06249 4.08750 4.09376 4.11479 4.22491 4.35122 4.36746 4.49710 4.77230 4.78769 5.10367 5.10730 5.12696 5.14997 5.16021 5.16404 5.17139 5.26383 5.30853 5.46559 5.48644 5.50726 5.52460 5.53374 5.54547 5.56207 5.58906 5.61350 5.71936 5.75131 5.76184 5.76869 5.78117 5.79749 5.80260 5.80681 5.85962 6.45333 6.47425 6.49612 6.54972 6.57596 6.59092 6.62361 6.72498 6.76639 14.69308 49.98243 49.99566 50.01415 50.03086 50.03867 50.04145 50.05032 50.07173 50.10880 66.96320 66.98743 66.99431 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 1.156890 -0.535746 -0.377431 -0.477520 -1.084356 0.410037 0.266073 0.426773 0.392899 -0.672272 0.282575 -0.693421 0.414919 0.372005 0.240550 -0.829589 0.411076 -0.616767 0.349927 -0.702554 0.333925 -0.675413 0.334390 0.343445 -0.589790 0.271481 0.318728 -0.762390 0.408547 0.283005 -1.00000 9.22762472e-01 9.28359580e-01 -3.35610197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3454 2.3597 -0.8530 3.4346 -111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142 -4.9728 -2.6887 7.6616 1.7251 3.7824 -10.6142 17.2477 10.4273 -37.9462 -2.9756 -28.7009 27.1442 10.2879 26.9727 -20.5546 8.0975 -2116.9303 -1606.2472 -926.4058 -8.0644 157.8648 64.3538 -55.2446 39.2618 -48.6912 -746.9045 -576.8386 -407.5730 -42.5421 -36.6914 35.0753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000184 2.623E-9 1.703E-5 0.1149201,-0.3167228,0.2018027,-2.3299552,6.9728146,-6.5389334 C01 [X(B1F3H17O9)] 1.1854305 0.5143093 0.3952428 -0.000018382 -0.000019081 0.000061305 -0.000005367 0.000003124 -0.000016139 0.000028820 -0.000004396 -0.000022747 -0.000015146 0.000027692 -0.000006622 0.000007516 -0.000013658 -0.000025988 -0.000000408 0.000006134 0.000006305 0.000025909 -0.000030319 -0.000015734 -0.000016419 0.000012998 0.000003548 -0.000009375 0.000018568 0.000000424 -0.000010514 -0.000006247 -0.000012727 0.000001807 0.000004656 -0.000002603 0.000015281 -0.000002122 -0.000010469 0.000008362 -0.000002559 -0.000001350 0.000005287 -0.000004231 0.000005829 -0.000009283 0.000001664 0.000008650 -0.000003294 0.000001730 -0.000025529 0.000002038 0.000004790 0.000022849 -0.000029110 0.000025048 0.000033327 0.000017759 0.000011250 -0.000051429 0.000011909 -0.000004255 -0.000014870 -0.000009080 0.000005355 0.000042011 -0.000023893 0.000014719 0.000003299 0.000015213 -0.000006826 0.000004950 0.000004745 -0.000021463 -0.000019616 -0.000006556 0.000008555 0.000019371 -0.000002541 0.000008607 -0.000002078 0.000019032 -0.000023114 0.000012442 0.000007309 0.000004033 0.000023423 -0.000006655 -0.000022793 -0.000015028 -0.000004962 0.000002142 -0.000004803 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:-1.2622,-1.2738,.5514;-1.9157,-.9295,-.6911;-2.219,-1.2825,1.5647;-.7011,-2.5824,.4053;-.2122,-.2909,.7848;.6378,-.6724,1.0513;.8497,-2.8569,-.5777;.2238,.6499,-.6677;2.4292,2.3723,.524;.0015,-1.1889,-2.8843;-.797,-1.2781,-2.3415;1.4535,3.4998,1.579;.5551,3.0771,1.6365;.6584,-1.749,-2.4215;1.2977,4.3636,1.1877;.4642,1.1543,-1.4795;.4129,.4643,-2.1754;1.6359,-2.6642,-1.1154;2.1292,-2.035,-.5602;2.7999,1.7195,-.1064;2.095,1.6267,-.7816;-.9351,2.2557,1.6624;-.7056,1.3062,1.6002;-1.4826,2.3787,.8623;-2.1687,2.0225,-.9004;-2.4522,1.1005,-.8095;-1.2869,1.927,-1.3085;2.6044,-.7738,.813;2.7618,.1675,.5177;3.2686,-.968,1.4792; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization acidity/ CONF80 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:-1.2622,-1.2738,.5514;-1.9157,-.9295,-.6911;-2.219,-1.2825,1.5647;-.7011,-2.5824,.4053;-.2122,-.2909,.7848;.6378,-.6724,1.0513;.8497,-2.8569,-.5777;.2238,.6499,-.6677;2.4292,2.3723,.524;.0015,-1.1889,-2.8843;-.797,-1.2781,-2.3415;1.4535,3.4998,1.579;.5551,3.0771,1.6365;.6584,-1.749,-2.4215;1.2977,4.3636,1.1877;.4642,1.1543,-1.4795;.4129,.4643,-2.1754;1.6359,-2.6642,-1.1154;2.1292,-2.035,-.5602;2.7999,1.7195,-.1064;2.095,1.6267,-.7816;-.9351,2.2557,1.6624;-.7056,1.3062,1.6002;-1.4826,2.3787,.8623;-2.1687,2.0225,-.9004;-2.4522,1.1004,-.8095;-1.2869,1.927,-1.3085;2.6044,-.7738,.813;2.7618,.1675,.5177;3.2686,-.968,1.4792; Optimization acidity/ CONF80 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/CONF80/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 1 1 1 1 4 5 5 5 7 8 9 9 10 10 10 12 12 13 14 16 16 16 18 19 20 20 22 22 24 25 25 28 28 2 3 4 5 7 6 8 23 18 16 12 20 11 14 17 13 15 22 18 17 21 27 19 28 21 29 23 24 25 26 27 29 30 1.4454 1.3937 1.4313 1.4571 1.8565 0.969 1.7847 1.8599 0.9718 0.9855 1.8265 0.9803 0.9696 0.9795 1.8453 0.9945 0.961 1.7017 1.8706 0.9814 1.8356 1.9217 0.9734 1.9241 0.9806 1.6732 0.9788 0.9773 1.9248 0.9689 0.9763 0.999 0.9606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 8 4 11 11 14 9 9 13 8 8 8 17 17 21 10 7 7 14 18 9 9 21 16 13 13 23 5 22 24 24 26 16 19 19 29 1 1 1 1 1 1 4 5 5 5 5 5 5 7 10 10 10 12 12 12 16 16 16 16 16 16 17 18 18 18 19 20 20 20 21 22 22 22 23 24 25 25 25 27 28 28 28 3 4 5 4 5 5 7 6 8 23 8 23 23 18 14 17 17 13 15 15 17 21 27 21 27 27 16 14 19 19 28 21 29 29 20 23 24 24 22 25 26 27 27 25 29 30 30 108.4239 107.898 107.6282 109.735 112.4835 110.5227 121.1115 114.2389 113.6552 117.278 102.536 116.7621 88.222 159.9603 103.601 92.9215 100.4421 104.6914 113.9728 105.0212 102.2124 92.0223 84.8484 119.8055 107.3426 132.2422 156.0676 93.4753 102.8614 110.2887 162.9268 103.5245 111.6664 98.7845 157.6431 105.1889 114.6718 101.616 157.3762 157.8509 101.2113 94.5254 102.1398 154.1051 116.4624 122.2234 106.6546 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 12 12 10 20 5 12 12 10 20 8 9 13 14 29 8 9 13 14 29 16 20 22 18 28 16 20 22 18 28 9 1 7 1 2 9 1 7 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.7403 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.6328 175.6727 163.9123 171.2366 179.259 174.302 180.883 182.1528 178.1223 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 6 23 23 23 1 6 8 4 4 11 11 17 17 13 13 15 15 11 14 9 9 15 15 8 21 27 8 17 27 8 17 21 7 14 18 18 9 29 9 9 21 21 13 24 13 23 22 22 24 26 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 10 10 10 10 12 12 12 12 10 10 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 19 19 20 20 20 20 20 20 22 22 22 22 24 24 25 25 4 4 4 5 5 5 5 5 5 5 5 5 7 16 16 16 16 16 16 16 16 16 23 23 23 18 18 18 18 18 18 20 20 20 20 17 17 22 22 22 22 17 17 17 21 21 21 27 27 27 19 19 28 28 21 21 28 28 28 28 23 23 24 24 25 25 27 27 7 7 7 6 8 23 6 8 23 6 8 23 18 17 21 27 17 21 27 17 21 27 22 22 22 14 19 7 19 7 19 21 29 21 29 16 16 23 24 23 24 10 10 10 20 20 20 25 25 25 28 28 29 30 16 16 19 30 19 30 5 5 25 25 26 27 16 16 75.7158 -166.3344 -41.7164 -133.8809 -16.6812 84.1411 106.7516 -136.0487 -35.2264 -16.2828 100.9169 -158.2608 2.5683 -38.3698 -159.4342 68.3584 85.2558 -35.8086 -168.0159 -157.6269 81.3088 -50.8986 -102.2612 116.7184 13.5652 -55.0115 56.7162 5.1212 -98.0848 98.5089 -4.6971 45.9623 -56.3988 -66.3256 -168.6867 34.0155 -70.3931 31.5475 -78.264 151.2534 41.4418 10.4621 109.9937 -77.8957 -8.411 -113.7283 76.4657 -4.3507 96.8565 -92.4018 -13.8361 84.8314 -111.0543 115.1433 -68.3451 46.5784 140.2465 -77.1564 33.2539 175.851 -79.6984 40.1284 90.1497 -22.7286 54.8842 -48.4569 56.5587 -45.9462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00047 0.00063 0.00075 0.00085 0.00101 0.00113 0.00129 0.00172 0.00257 0.00360 0.00429 0.00479 0.00521 0.00565 0.00595 0.00651 0.00740 0.00770 0.00861 0.00885 0.00943 0.00997 0.01092 0.01174 0.01250 0.01389 0.01472 0.01516 0.01579 0.01658 0.01740 0.01766 0.01869 0.01911 0.02074 0.02151 0.02231 0.02332 0.02402 0.02434 0.02484 0.02574 0.02723 0.02891 0.03164 0.03757 0.04142 0.04632 0.04643 0.05460 0.05877 0.06453 0.06513 0.07146 0.07765 0.08146 0.09671 0.10156 0.10935 0.13503 0.14365 0.17890 0.21841 0.25149 0.29701 0.37802 0.38540 0.40502 0.40801 0.43107 0.44331 0.45252 0.45596 0.46010 0.46958 0.47491 0.48637 0.49648 0.49939 0.50524 0.51163 0.54223 0.54496 Angle between quadratic step and forces= 70.10 degrees. 1 2 3 0.00114388 0.00000274 0.00000000 0.00000631 0.00000098 0.00000098 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 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 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 2.73142 2.63367 2.70477 2.75355 3.50827 1.83117 3.37261 3.51469 1.83642 1.86223 3.45165 1.85250 1.83232 1.85100 3.48706 1.87933 1.81608 3.21579 3.53492 1.85451 3.46878 3.63142 1.83950 3.63598 1.85302 3.16187 1.84968 1.84678 3.63736 1.83104 1.84495 1.88778 1.81522 1.89235 1.88317 1.87847 1.91524 1.96321 1.92898 2.11379 1.99385 1.98366 2.04689 1.78959 2.03788 1.53976 2.79183 1.80818 1.62179 1.75304 1.82721 1.98920 1.83297 1.78394 1.60609 1.48088 2.09100 1.87348 2.30806 2.72389 1.63145 1.79527 1.92490 2.84361 1.80684 1.94895 1.72411 2.75139 1.83589 2.00140 1.77353 2.74673 2.75502 1.76647 1.64978 1.78268 2.68964 2.03265 2.13320 1.86147 3.15451 2.99556 3.06607 2.86081 2.98864 3.12866 3.04214 3.15700 3.17917 3.10882 1.32149 -2.90308 -0.72809 -2.33666 -0.29114 1.46854 1.86317 -2.37450 -0.61482 -0.28419 1.76133 -2.76217 0.04483 -0.66968 -2.78265 1.19308 1.48799 -0.62498 -2.93243 -2.75111 1.41911 -0.88835 -1.78479 2.03712 0.23676 -0.96013 0.98988 0.08938 -1.71190 1.71930 -0.08198 0.80219 -0.98435 -1.15760 -2.94414 0.59368 -1.22859 0.55061 -1.36597 2.63987 0.72330 0.18260 1.91975 -1.35954 -0.14680 -1.98493 1.33458 -0.07593 1.69046 -1.61271 -0.24149 1.48059 -1.93826 2.00963 -1.19285 0.81295 2.44776 -1.34663 0.58039 3.06918 -1.39100 0.70037 1.57341 -0.39669 0.95791 -0.84573 0.98714 -0.80191 0.00002 -0.00004 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00012 -0.00005 0.00002 0.00131 -0.00000 -0.00133 0.00121 -0.00006 0.00008 -0.00043 0.00001 -0.00001 0.00003 0.00049 0.00000 -0.00001 0.00020 -0.00076 -0.00004 0.00004 -0.00276 -0.00007 0.00156 -0.00005 0.00056 -0.00003 0.00013 -0.00322 -0.00003 0.00013 -0.00009 -0.00002 0.00016 -0.00004 -0.00018 -0.00003 0.00013 -0.00003 0.00072 0.00001 0.00024 0.00028 0.00059 -0.00080 -0.00019 -0.00121 0.00007 -0.00003 -0.00083 -0.00058 0.00193 -0.00004 -0.00000 -0.00024 -0.00005 0.00097 0.00002 -0.00097 0.00005 0.00037 0.00026 0.00018 -0.00149 -0.00006 0.00096 -0.00038 0.00109 0.00005 -0.00004 -0.00009 -0.00095 0.00179 0.00018 -0.00034 -0.00002 0.00138 -0.00144 0.00056 -0.00000 -0.00010 -0.00099 0.00023 0.00073 -0.00000 -0.00017 0.00033 0.00005 0.00081 -0.00019 0.00192 0.00207 0.00218 -0.00196 -0.00100 -0.00093 -0.00211 -0.00115 -0.00109 -0.00213 -0.00117 -0.00111 -0.00712 0.00009 -0.00083 0.00012 0.00060 -0.00031 0.00063 -0.00021 -0.00113 -0.00018 0.00149 0.00221 0.00172 0.00511 0.00544 0.00076 0.00025 0.00071 0.00020 -0.00064 -0.00020 -0.00099 -0.00055 -0.00157 -0.00156 0.00116 0.00122 0.00310 0.00316 0.00128 0.00131 0.00133 0.00192 0.00188 0.00169 0.00171 0.00169 0.00195 0.00488 0.00544 -0.00656 -0.00534 -0.00289 -0.00201 0.00121 0.00037 0.00123 0.00038 -0.00252 -0.00259 0.00050 0.00051 0.00086 0.00093 -0.00195 -0.00206 0.00006 -0.00012 -0.00005 0.00002 0.00131 -0.00000 -0.00133 0.00121 -0.00006 0.00008 -0.00043 0.00001 -0.00001 0.00003 0.00049 0.00000 -0.00001 0.00020 -0.00076 -0.00004 0.00004 -0.00276 -0.00007 0.00156 -0.00005 0.00056 -0.00003 0.00013 -0.00322 -0.00003 0.00013 -0.00009 -0.00002 0.00016 -0.00004 -0.00018 -0.00003 0.00013 -0.00004 0.00072 0.00001 0.00024 0.00028 0.00059 -0.00080 -0.00019 -0.00121 0.00008 -0.00003 -0.00083 -0.00058 0.00193 -0.00004 -0.00000 -0.00024 -0.00005 0.00097 0.00002 -0.00097 0.00005 0.00037 0.00025 0.00018 -0.00149 -0.00006 0.00096 -0.00038 0.00109 0.00005 -0.00004 -0.00009 -0.00095 0.00179 0.00018 -0.00034 -0.00002 0.00138 -0.00144 0.00056 0.00000 -0.00010 -0.00099 0.00023 0.00073 -0.00001 -0.00017 0.00033 0.00005 0.00081 -0.00019 0.00192 0.00207 0.00218 -0.00196 -0.00100 -0.00093 -0.00211 -0.00115 -0.00109 -0.00213 -0.00117 -0.00111 -0.00713 0.00009 -0.00083 0.00012 0.00060 -0.00031 0.00063 -0.00021 -0.00113 -0.00018 0.00149 0.00222 0.00172 0.00511 0.00543 0.00076 0.00025 0.00071 0.00020 -0.00064 -0.00020 -0.00099 -0.00055 -0.00157 -0.00156 0.00116 0.00122 0.00310 0.00316 0.00128 0.00131 0.00133 0.00192 0.00188 0.00169 0.00171 0.00169 0.00195 0.00488 0.00544 -0.00656 -0.00534 -0.00289 -0.00201 0.00121 0.00037 0.00122 0.00038 -0.00252 -0.00259 0.00050 0.00051 0.00086 0.00093 -0.00195 -0.00206 2.73148 2.63355 2.70472 2.75357 3.50958 1.83117 3.37128 3.51591 1.83636 1.86232 3.45122 1.85252 1.83231 1.85103 3.48755 1.87934 1.81607 3.21599 3.53416 1.85446 3.46881 3.62865 1.83944 3.63753 1.85297 3.16243 1.84964 1.84691 3.63413 1.83101 1.84508 1.88769 1.81521 1.89251 1.88313 1.87829 1.91520 1.96334 1.92895 2.11451 1.99385 1.98390 2.04717 1.79018 2.03708 1.53957 2.79062 1.80825 1.62176 1.75221 1.82663 1.99114 1.83293 1.78394 1.60586 1.48084 2.09197 1.87350 2.30710 2.72394 1.63182 1.79552 1.92508 2.84212 1.80678 1.94991 1.72374 2.75248 1.83594 2.00136 1.77344 2.74578 2.75681 1.76665 1.64944 1.78266 2.69102 2.03121 2.13376 1.86147 3.15442 2.99457 3.06629 2.86153 2.98864 3.12849 3.04247 3.15705 3.17998 3.10863 1.32341 -2.90102 -0.72591 -2.33862 -0.29214 1.46761 1.86106 -2.37565 -0.61591 -0.28632 1.76016 -2.76328 0.03770 -0.66959 -2.78348 1.19320 1.48860 -0.62529 -2.93180 -2.75132 1.41798 -0.88853 -1.78331 2.03933 0.23848 -0.95502 0.99532 0.09014 -1.71165 1.72002 -0.08178 0.80155 -0.98455 -1.15859 -2.94469 0.59211 -1.23015 0.55177 -1.36474 2.64297 0.72645 0.18388 1.92106 -1.35821 -0.14488 -1.98306 1.33627 -0.07423 1.69216 -1.61076 -0.23661 1.48603 -1.94483 2.00428 -1.19574 0.81094 2.44897 -1.34627 0.58161 3.06956 -1.39352 0.69779 1.57391 -0.39618 0.95877 -0.84480 0.98518 -0.80397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.003724 0.001144 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.414199e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.2108636360 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) -0.0346930149 0.000000 1.445407 0.000000 1.393680 2.303225 0.000000 1.431303 2.325815 2.310438 0.000000 1.457116 2.342652 2.370384 2.373631 0.000000 2.054634 3.101938 2.965975 2.420306 0.969014 0.000000 2.870750 3.372741 4.060259 1.856499 3.093313 2.733207 0.000000 2.719410 2.659437 3.832118 3.529132 1.784707 2.207921 3.563392 0.000000 5.188529 5.590671 6.003803 5.861862 3.759946 3.571739 5.572504 3.041400 0.000000 3.661682 2.924569 4.973190 3.641016 3.783487 4.020022 2.970271 2.888591 5.494738 0.000000 2.930017 2.024081 4.156935 3.042239 3.330255 3.733147 2.883650 2.749716 5.651943 0.969624 0.000000 5.587290 6.010192 6.029672 6.558385 4.215932 4.283806 6.739666 3.831612 1.826533 6.634213 6.577446 0.000000 4.838432 5.251189 5.167830 5.926532 3.557717 3.795813 6.340499 3.363101 2.290552 6.240441 6.051495 0.994500 0.000000 3.571044 3.208092 4.938277 3.245551 3.628289 3.635870 2.159609 3.003192 5.366194 0.979509 1.531762 6.647180 6.306262 0.000000 6.224025 6.470891 6.662385 7.270109 4.909830 5.080925 7.446707 4.288051 2.384576 7.006573 6.976548 0.961026 1.551778 7.127322 0.000000 3.605630 3.260030 4.733316 4.344350 2.770053 3.125977 4.129396 0.985451 3.059097 2.771006 2.872387 3.979147 3.662590 3.058463 4.255350 0.000000 3.641760 3.093257 4.895544 4.145337 3.118379 3.428491 3.711421 1.530795 3.872007 1.845271 2.127810 4.938832 4.623586 2.240454 5.224738 0.981363 0.000000 3.620832 3.975328 4.894129 2.789402 3.557958 3.107738 0.971792 3.630136 5.355669 2.824376 3.056745 6.729616 6.457857 1.870600 7.403331 4.010819 3.522442 0.000000 3.649222 4.195301 4.897827 3.040169 3.214529 2.584163 1.520875 3.294031 4.548544 3.262610 3.508359 5.972108 5.782446 2.389452 6.684953 3.713317 3.435325 0.973422 0.000000 5.088546 5.440210 6.082256 5.570017 3.729432 3.425822 4.996878 2.845231 0.980303 4.899694 5.188379 2.796942 3.149631 4.687853 3.304995 2.767715 3.399184 4.646486 3.840776 0.000000 4.632532 4.756848 5.707770 5.190690 3.384356 3.281597 4.657802 2.113812 1.540172 4.090444 4.385742 3.080949 3.212818 4.018465 3.464769 1.835598 2.474526 4.328303 3.668511 0.980577 0.000000 3.714726 4.079970 3.765223 5.004278 2.788917 3.379572 5.860276 3.057997 3.553541 5.780612 5.342152 2.694369 1.701723 5.937609 3.107033 3.611448 4.444669 6.207441 5.721911 4.167318 3.943365 0.000000 2.840159 3.422379 2.998805 4.068100 1.859895 2.453827 4.949179 2.537402 3.481647 5.180443 4.714288 3.077958 2.174105 5.231565 3.678470 3.297916 4.026854 5.349972 4.885470 3.920782 3.690453 0.978807 0.000000 3.672332 3.680299 3.799944 5.043031 2.957474 3.720354 5.909737 2.870828 3.926364 5.382142 4.909863 3.223476 2.288954 5.692528 3.431581 3.282247 4.060217 6.250402 5.877868 4.439942 4.008364 0.977276 1.516028 0.000000 3.714203 2.970232 4.123356 5.006432 3.467002 4.352975 5.746678 2.768134 4.826143 4.354172 3.853908 4.631384 3.868757 4.952822 4.675136 2.832224 3.273845 6.040460 5.920422 5.040823 4.283666 2.853849 2.984456 1.924806 0.000000 2.984137 2.102974 3.371822 4.255058 3.081452 4.019133 5.159181 2.717378 5.217575 3.945421 3.277837 5.168697 4.351291 4.515904 5.357099 2.992854 3.237095 5.565866 5.557182 5.335003 4.577578 3.121970 2.983209 2.317101 0.968943 0.000000 3.701960 2.989293 4.407262 4.859495 3.233557 4.003712 5.290088 2.079381 4.167172 3.721823 3.402917 4.280249 3.659047 4.305308 4.341457 1.921662 2.404193 5.446044 5.284593 4.265031 3.435827 3.009649 3.030464 2.225892 0.976308 1.513244 0.000000 3.907595 4.766315 4.908099 3.789952 2.857838 1.983624 3.058158 3.144290 3.164165 4.540670 4.666341 4.491626 4.439279 3.898692 5.314212 3.681468 3.907241 2.868870 1.924075 2.664527 2.926526 4.735778 3.987844 5.161811 5.791200 5.631552 5.190098 0.000000 4.274457 4.954119 5.292147 4.423362 3.020913 2.345536 3.742068 2.842394 2.229731 4.586200 4.788533 3.733881 3.819267 4.090994 4.494415 3.200207 3.585915 3.457378 2.532395 1.673187 2.064513 4.397467 3.806787 4.798212 5.455469 5.460523 4.777315 0.998972 0.000000 4.634913 5.620334 5.497268 4.417892 3.613354 2.681717 3.694530 4.061710 3.574174 5.455568 5.587748 4.823459 4.873465 4.757989 5.691726 4.595909 4.854204 3.503529 2.568227 3.155360 3.636106 5.300647 4.580548 5.844204 6.646071 6.499524 6.074921 0.960575 1.571842 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:-1.4329,-1.0379,-.815;-1.6532,-1.5034,.5356;-1.4327,-2.1412,-1.6666;-2.5109,-.1617,-1.1596;-.1652,-.3198,-.833;-.1955,.5293,-1.299;-2.5911,1.5689,-.4924;.4156,.1486,.7883;2.9611,1.604,-.0192;-1.9528,.805,2.3061;-2.1124,-.0377,1.8539;4.0082,.2019,-.5426;3.3787,-.5624,-.6347;-2.1473,1.4755,1.6191;4.6452,-.0785,.1202;.7196,.4123,1.6878;-.1218,.663,2.1261;-2.3389,2.3741,-.0103;-1.4652,2.5856,-.384;2.2935,2.2348,.3234;1.8168,1.7162,1.0055;2.2049,-1.788,-.7607;1.3838,-1.3298,-1.0326;1.9361,-2.1846,.0911;.9192,-2.4128,1.7094;.0185,-2.4785,1.3582;.9713,-1.4723,1.9663;.2109,2.4707,-1.3218;1.0357,2.4512,-.7586;.4105,3.0211,-2.0833; 0.5233539 0.4063397 0.3342315 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= 1.32D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50001837351 -1012.50001837 1 1.009388522287e+03 -4.576186957240e+03 1.475122245958e+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= 870000000 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 83.52% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.80D+01 1.18D+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 2.19D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.03D-02 2.43D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.80D-04 1.36D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.85D-07 3.88D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.94D-10 1.32D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.50D-13 3.45D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.98D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.745 -1.177 97.692 -0.843 -1.963 91.133 115.953 -0.120 115.296 0.413 -2.107 112.904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9359.300S Tue Aug 1 18:44:38 2023 -24.51899 -24.51862 -24.50240 -19.03328 -19.02001 -19.00695 -19.00681 -19.00590 -19.00531 -19.00276 -19.00036 -18.99695 -6.72756 -1.06742 -1.02795 -1.01937 -0.92419 -0.91270 -0.90660 -0.89924 -0.89719 -0.88969 -0.88684 -0.88336 -0.87527 -0.45412 -0.44429 -0.43172 -0.42310 -0.41942 -0.41414 -0.41156 -0.40902 -0.40196 -0.39312 -0.37056 -0.36823 -0.33580 -0.31973 -0.30806 -0.30112 -0.29698 -0.29065 -0.28767 -0.28107 -0.27733 -0.27219 -0.26931 -0.25613 -0.25046 -0.23895 -0.23206 -0.22903 -0.21644 -0.21385 -0.20498 -0.20438 -0.20105 -0.19777 -0.19627 -0.19474 0.09699 0.12150 0.12791 0.14029 0.14839 0.16622 0.17814 0.19295 0.19406 0.20652 0.21213 0.22951 0.23216 0.23947 0.24463 0.24709 0.25023 0.26045 0.26760 0.27057 0.27550 0.27962 0.28436 0.29223 0.29883 0.30244 0.31173 0.31630 0.32292 0.32642 0.33019 0.33438 0.33781 0.34758 0.35062 0.35707 0.35773 0.36131 0.36350 0.37016 0.37208 0.37682 0.38331 0.38654 0.38969 0.39409 0.40214 0.40649 0.41003 0.41259 0.42043 0.43363 0.44051 0.44602 0.45501 0.47494 0.47802 0.48689 0.49273 0.50608 0.52100 0.53384 0.54080 0.54860 0.55895 0.57271 0.58158 0.59119 0.59545 0.60708 0.61278 0.62792 0.63287 0.64384 0.65246 0.66057 0.66218 0.67212 0.67694 0.68360 0.69216 0.69425 0.70622 0.71169 0.72349 0.72803 0.75204 0.75537 0.75767 0.77169 0.78811 0.82278 0.84698 0.92319 1.05152 1.06062 1.06308 1.07708 1.08078 1.09368 1.10144 1.10971 1.12310 1.13166 1.13477 1.14262 1.14695 1.15537 1.16264 1.16966 1.17523 1.18184 1.18898 1.19671 1.20736 1.20815 1.20982 1.23026 1.23940 1.24994 1.27016 1.32030 1.33445 1.36173 1.36636 1.37652 1.39051 1.40113 1.40478 1.41304 1.42725 1.43816 1.43921 1.45256 1.46107 1.46788 1.48559 1.49097 1.50444 1.50923 1.51272 1.51810 1.52574 1.53383 1.53816 1.54515 1.55664 1.56461 1.56728 1.58116 1.60255 1.60793 1.61462 1.62772 1.63484 1.64829 1.65683 1.66632 1.69874 1.71766 1.72295 1.72918 1.74970 1.75337 1.76366 1.79207 1.80850 1.81264 1.82401 1.84280 1.86397 1.88033 1.90161 1.91216 1.92641 1.93539 1.96154 1.98726 2.11389 2.12290 2.14463 2.21009 2.22539 2.24628 2.28735 2.29967 2.33268 2.35186 2.36603 2.37023 2.37931 2.38675 2.40458 2.42562 2.45059 2.46054 2.48965 2.49107 2.52553 2.55224 2.59230 2.61424 2.64002 2.69947 2.72129 2.75424 2.75582 2.78009 2.80998 2.82503 2.82896 2.87618 2.88536 2.90195 2.91041 2.92042 2.95316 3.00551 3.17444 3.18523 3.20315 3.21241 3.21948 3.23221 3.23865 3.24727 3.25125 3.25473 3.26339 3.26564 3.26929 3.27742 3.28007 3.28558 3.30776 3.31913 3.34451 3.41455 3.41889 3.44020 3.45974 3.47041 3.47552 3.49753 3.51650 3.67362 3.77851 3.79460 3.81214 3.81489 3.83766 3.85277 3.85487 3.89882 3.91539 3.94068 3.94665 3.96011 3.96897 3.98348 4.00563 4.00928 4.02376 4.03209 4.03474 4.03805 4.04062 4.04835 4.06249 4.08750 4.09376 4.11479 4.22491 4.35122 4.36746 4.49710 4.77230 4.78769 5.10367 5.10730 5.12696 5.14997 5.16021 5.16404 5.17139 5.26383 5.30853 5.46559 5.48644 5.50726 5.52460 5.53374 5.54547 5.56207 5.58906 5.61350 5.71936 5.75131 5.76184 5.76869 5.78117 5.79749 5.80260 5.80681 5.85962 6.45333 6.47425 6.49612 6.54972 6.57596 6.59092 6.62361 6.72498 6.76639 14.69308 49.98243 49.99566 50.01415 50.03086 50.03867 50.04145 50.05032 50.07173 50.10880 66.96320 66.98743 66.99431 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 1.156890 -0.535746 -0.377431 -0.477520 -1.084355 0.410037 0.266073 0.426773 0.392899 -0.672272 0.282575 -0.693421 0.414919 0.372005 0.240550 -0.829588 0.411076 -0.616767 0.349927 -0.702554 0.333925 -0.675413 0.334390 0.343445 -0.589789 0.271481 0.318728 -0.762390 0.408547 0.283005 -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 1.156890 -0.535746 -0.377431 -0.477520 -0.674318 -0.017692 -0.037951 0.008260 -0.000766 0.024270 0.002421 0.000420 -0.070838 -1.00000 9.22762538e-01 9.28359457e-01 -3.35610194e-01 1.01745459e+02 -1.17725789e+00 9.76919270e+01 -8.43011972e-01 -1.96312347e+00 9.11327224e+01 0.0004 0.0004 0.0008 2.5616 3.7217 7.8392 41.3018 51.7931 53.2438 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 41.2913 51.7920 53.2419 65.8031 69.1369 76.5703 80.2048 85.0179 102.2898 105.6770 118.7473 136.1936 156.9696 164.4356 174.4391 180.4210 193.3092 209.0835 218.8794 232.1260 240.2865 250.0675 253.3474 280.9664 301.2665 311.0090 344.9294 370.5341 428.6555 457.1592 471.9281 482.8722 489.9224 495.5851 514.8918 518.0749 523.0868 544.0105 557.0260 607.5121 619.5541 644.0741 675.6824 711.5094 736.4709 742.6317 755.1247 775.0450 816.5136 840.6254 850.0664 909.9419 934.9338 977.2678 1013.3092 1017.9568 1049.9527 1105.1182 1207.1286 1676.1321 1697.9166 1699.6460 1707.7958 1719.3976 1723.1617 1736.1829 1741.5146 3146.5811 3241.4490 3405.5370 3479.1938 3524.1017 3536.6694 3550.6379 3569.2096 3585.4236 3625.3225 3658.1502 3705.3436 3730.1682 3748.3332 3769.8149 3883.8298 3892.8952 4.7329 10.1314 7.3961 8.3595 6.9871 7.3033 8.0592 7.6933 6.5791 7.5869 7.1184 6.6107 6.4549 6.2423 6.9743 6.7798 5.5253 5.0413 5.9137 5.9480 6.5962 1.3540 1.2272 5.8320 6.1936 6.4479 12.5127 8.4409 1.0640 1.1477 1.1255 1.6106 1.2515 1.5358 3.5532 1.4174 1.9263 1.1997 1.1717 1.0504 1.0608 1.0620 1.0524 1.0655 3.5048 1.1685 1.0673 1.1990 1.0766 1.0850 1.0753 2.2778 1.1293 1.1241 3.7330 1.2273 1.2788 4.6144 1.3349 1.0747 1.0728 1.0738 1.0727 1.0716 1.0675 1.0702 1.0713 1.0679 1.0664 1.0655 1.0668 1.0488 1.0786 1.0640 1.0589 1.0665 1.0625 1.0525 1.0725 1.0692 1.0682 1.0681 1.0658 1.0659 0.0048 0.0160 0.0124 0.0213 0.0197 0.0252 0.0305 0.0328 0.0406 0.0499 0.0591 0.0722 0.0937 0.0994 0.1250 0.1300 0.1216 0.1298 0.1669 0.1888 0.2244 0.0499 0.0464 0.2713 0.3312 0.3675 0.8771 0.6828 0.1152 0.1413 0.1477 0.2213 0.1770 0.2222 0.5550 0.2242 0.3105 0.2092 0.2142 0.2284 0.2399 0.2596 0.2831 0.3178 1.1200 0.3797 0.3586 0.4243 0.4229 0.4518 0.4578 1.1112 0.5816 0.6325 2.2584 0.7493 0.8306 3.3203 1.1461 1.7789 1.8222 1.8277 1.8433 1.8665 1.8675 1.9007 1.9143 6.2298 6.6019 7.2811 7.6080 7.6740 7.9484 7.9033 7.9478 8.0777 8.2272 8.2987 8.6755 8.7657 8.8423 8.9437 9.4721 9.5177 7.2042 1.1438 2.9330 1.1434 0.5615 0.2551 0.2876 0.4506 0.9925 1.5462 3.4367 1.4940 7.3512 1.5312 0.8882 7.0328 7.0124 7.3578 29.3719 8.4881 30.9237 132.2318 42.5520 19.8535 22.2244 12.7495 6.1560 5.6515 26.8127 30.8024 32.7214 40.4593 27.4193 6.9363 17.1671 18.9829 3.4105 57.4323 48.0484 24.8447 41.5746 34.9266 112.4484 167.3998 7.9843 234.9931 12.2765 37.2491 360.8317 96.2958 263.9899 258.6013 226.0286 115.6590 392.2869 250.2886 139.0605 525.5771 126.0466 80.9478 3.7817 147.8924 177.6293 76.2729 36.9485 128.4193 70.8325 877.6618 1113.1953 541.4241 627.2164 473.5681 604.4260 460.3255 643.0782 463.9882 342.7339 242.7637 72.6770 439.6774 322.2920 226.6635 39.7357 43.3506 -0.03 -0.00 -0.00 0.04 -0.03 0.00 -0.09 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output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.2622,-1.2738,.5514;-1.9157,-.9295,-.6911;-2.219,-1.2825,1.5647;-.7011,-2.5824,.4053;-.2122,-.2909,.7848;.6378,-.6724,1.0513;.8497,-2.8569,-.5777;.2238,.6499,-.6677;2.4292,2.3723,.524;.0015,-1.1889,-2.8843;-.797,-1.2781,-2.3415;1.4535,3.4998,1.579;.5551,3.0771,1.6365;.6584,-1.749,-2.4215;1.2977,4.3636,1.1877;.4642,1.1543,-1.4795;.4129,.4643,-2.1754;1.6359,-2.6642,-1.1154;2.1292,-2.035,-.5602;2.7999,1.7195,-.1064;2.095,1.6267,-.7816;-.9351,2.2557,1.6624;-.7056,1.3062,1.6002;-1.4826,2.3787,.8623;-2.1687,2.0225,-.9004;-2.4522,1.1004,-.8095;-1.2869,1.927,-1.3085;2.6044,-.7738,.813;2.7618,.1675,.5177;3.2686,-.968,1.4792; 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/ CONF80 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 1079.2108636360 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) -0.0346930149 0.000000 1.445407 0.000000 1.393680 2.303225 0.000000 1.431303 2.325815 2.310438 0.000000 1.457116 2.342652 2.370384 2.373631 0.000000 2.054634 3.101938 2.965975 2.420306 0.969014 0.000000 2.870750 3.372741 4.060259 1.856499 3.093313 2.733207 0.000000 2.719410 2.659437 3.832118 3.529132 1.784707 2.207921 3.563392 0.000000 5.188529 5.590671 6.003803 5.861862 3.759946 3.571739 5.572504 3.041400 0.000000 3.661682 2.924569 4.973190 3.641016 3.783487 4.020022 2.970271 2.888591 5.494738 0.000000 2.930017 2.024081 4.156935 3.042239 3.330255 3.733147 2.883650 2.749716 5.651943 0.969624 0.000000 5.587290 6.010192 6.029672 6.558385 4.215932 4.283806 6.739666 3.831612 1.826533 6.634213 6.577446 0.000000 4.838432 5.251189 5.167830 5.926532 3.557717 3.795813 6.340499 3.363101 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2.845231 0.980303 4.899694 5.188379 2.796942 3.149631 4.687853 3.304995 2.767715 3.399184 4.646486 3.840776 0.000000 4.632532 4.756848 5.707770 5.190690 3.384356 3.281597 4.657802 2.113812 1.540172 4.090444 4.385742 3.080949 3.212818 4.018465 3.464769 1.835598 2.474526 4.328303 3.668511 0.980577 0.000000 3.714726 4.079970 3.765223 5.004278 2.788917 3.379572 5.860276 3.057997 3.553541 5.780612 5.342152 2.694369 1.701723 5.937609 3.107033 3.611448 4.444669 6.207441 5.721911 4.167318 3.943365 0.000000 2.840159 3.422379 2.998805 4.068100 1.859895 2.453827 4.949179 2.537402 3.481647 5.180443 4.714288 3.077958 2.174105 5.231565 3.678470 3.297916 4.026854 5.349972 4.885470 3.920782 3.690453 0.978807 0.000000 3.672332 3.680299 3.799944 5.043031 2.957474 3.720354 5.909737 2.870828 3.926364 5.382142 4.909863 3.223476 2.288954 5.692528 3.431581 3.282247 4.060217 6.250402 5.877868 4.439942 4.008364 0.977276 1.516028 0.000000 3.714203 2.970232 4.123356 5.006432 3.467002 4.352975 5.746678 2.768134 4.826143 4.354172 3.853908 4.631384 3.868757 4.952822 4.675136 2.832224 3.273845 6.040460 5.920422 5.040823 4.283666 2.853849 2.984456 1.924806 0.000000 2.984137 2.102974 3.371822 4.255058 3.081452 4.019133 5.159181 2.717378 5.217575 3.945421 3.277837 5.168697 4.351291 4.515904 5.357099 2.992854 3.237095 5.565866 5.557182 5.335003 4.577578 3.121970 2.983209 2.317101 0.968943 0.000000 3.701960 2.989293 4.407262 4.859495 3.233557 4.003712 5.290088 2.079381 4.167172 3.721823 3.402917 4.280249 3.659047 4.305308 4.341457 1.921662 2.404193 5.446044 5.284593 4.265031 3.435827 3.009649 3.030464 2.225892 0.976308 1.513244 0.000000 3.907595 4.766315 4.908099 3.789952 2.857838 1.983624 3.058158 3.144290 3.164165 4.540670 4.666341 4.491626 4.439279 3.898692 5.314212 3.681468 3.907241 2.868870 1.924075 2.664527 2.926526 4.735778 3.987844 5.161811 5.791200 5.631552 5.190098 0.000000 4.274457 4.954119 5.292147 4.423362 3.020913 2.345536 3.742068 2.842394 2.229731 4.586200 4.788533 3.733881 3.819267 4.090994 4.494415 3.200207 3.585915 3.457378 2.532395 1.673187 2.064513 4.397467 3.806787 4.798212 5.455469 5.460523 4.777315 0.998972 0.000000 4.634913 5.620334 5.497268 4.417892 3.613354 2.681717 3.694530 4.061710 3.574174 5.455568 5.587748 4.823459 4.873465 4.757989 5.691726 4.595909 4.854204 3.503529 2.568227 3.155360 3.636106 5.300647 4.580548 5.844204 6.646071 6.499524 6.074921 0.960575 1.571842 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:-1.4329,-1.0379,-.815;-1.6532,-1.5034,.5356;-1.4327,-2.1412,-1.6666;-2.5109,-.1617,-1.1596;-.1652,-.3198,-.833;-.1955,.5293,-1.299;-2.5911,1.5689,-.4924;.4156,.1486,.7883;2.9611,1.604,-.0192;-1.9528,.805,2.3061;-2.1124,-.0377,1.8539;4.0082,.2019,-.5426;3.3787,-.5624,-.6347;-2.1473,1.4755,1.6191;4.6452,-.0785,.1202;.7196,.4123,1.6878;-.1218,.663,2.1261;-2.3389,2.3741,-.0103;-1.4652,2.5856,-.384;2.2935,2.2348,.3234;1.8168,1.7162,1.0055;2.2049,-1.788,-.7607;1.3838,-1.3298,-1.0326;1.9361,-2.1846,.0911;.9192,-2.4128,1.7094;.0185,-2.4785,1.3582;.9713,-1.4723,1.9663;.2109,2.4707,-1.3218;1.0357,2.4512,-.7586;.4105,3.0211,-2.0833; 0.5233539 0.4063397 0.3342315 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= 1.32D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50001837350 -1012.50001837 1 1.009388529231e+03 -4.576186957730e+03 1.475122239504e+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. PT89.900S Tue Aug 1 18:44:50 2023 -24.51899 -24.51862 -24.50240 -19.03328 -19.02001 -19.00695 -19.00681 -19.00590 -19.00531 -19.00276 -19.00036 -18.99695 -6.72756 -1.06742 -1.02795 -1.01937 -0.92419 -0.91270 -0.90660 -0.89924 -0.89719 -0.88969 -0.88684 -0.88336 -0.87527 -0.45412 -0.44429 -0.43172 -0.42310 -0.41942 -0.41414 -0.41156 -0.40902 -0.40196 -0.39312 -0.37056 -0.36823 -0.33580 -0.31973 -0.30806 -0.30112 -0.29698 -0.29065 -0.28767 -0.28108 -0.27733 -0.27219 -0.26931 -0.25613 -0.25046 -0.23895 -0.23206 -0.22903 -0.21644 -0.21385 -0.20498 -0.20438 -0.20105 -0.19777 -0.19627 -0.19474 0.09699 0.12150 0.12791 0.14029 0.14839 0.16622 0.17814 0.19295 0.19406 0.20652 0.21213 0.22951 0.23216 0.23947 0.24463 0.24709 0.25023 0.26045 0.26760 0.27057 0.27550 0.27962 0.28436 0.29223 0.29883 0.30244 0.31173 0.31630 0.32292 0.32642 0.33019 0.33438 0.33781 0.34758 0.35062 0.35707 0.35773 0.36131 0.36350 0.37016 0.37208 0.37682 0.38331 0.38654 0.38969 0.39409 0.40214 0.40649 0.41003 0.41259 0.42043 0.43363 0.44051 0.44602 0.45501 0.47494 0.47802 0.48689 0.49273 0.50608 0.52100 0.53384 0.54080 0.54860 0.55895 0.57271 0.58158 0.59119 0.59545 0.60708 0.61278 0.62792 0.63287 0.64384 0.65246 0.66057 0.66218 0.67212 0.67694 0.68360 0.69216 0.69425 0.70622 0.71169 0.72349 0.72803 0.75204 0.75537 0.75767 0.77169 0.78811 0.82278 0.84698 0.92319 1.05152 1.06062 1.06308 1.07708 1.08078 1.09368 1.10144 1.10971 1.12310 1.13166 1.13477 1.14262 1.14695 1.15537 1.16264 1.16966 1.17523 1.18184 1.18898 1.19671 1.20736 1.20815 1.20982 1.23026 1.23940 1.24994 1.27016 1.32030 1.33445 1.36173 1.36636 1.37652 1.39051 1.40113 1.40478 1.41304 1.42725 1.43816 1.43921 1.45256 1.46107 1.46788 1.48559 1.49097 1.50444 1.50923 1.51272 1.51810 1.52574 1.53383 1.53816 1.54515 1.55664 1.56461 1.56728 1.58116 1.60255 1.60793 1.61462 1.62772 1.63484 1.64829 1.65683 1.66632 1.69874 1.71766 1.72295 1.72918 1.74970 1.75337 1.76366 1.79207 1.80850 1.81264 1.82401 1.84280 1.86397 1.88033 1.90161 1.91216 1.92641 1.93539 1.96154 1.98726 2.11389 2.12290 2.14463 2.21009 2.22539 2.24628 2.28735 2.29967 2.33268 2.35186 2.36603 2.37023 2.37931 2.38675 2.40458 2.42562 2.45059 2.46054 2.48965 2.49107 2.52553 2.55224 2.59230 2.61424 2.64002 2.69947 2.72129 2.75424 2.75582 2.78009 2.80998 2.82503 2.82896 2.87618 2.88536 2.90195 2.91041 2.92042 2.95316 3.00551 3.17444 3.18523 3.20315 3.21241 3.21948 3.23221 3.23865 3.24727 3.25125 3.25473 3.26339 3.26564 3.26929 3.27742 3.28007 3.28558 3.30776 3.31913 3.34451 3.41455 3.41889 3.44020 3.45974 3.47041 3.47552 3.49753 3.51650 3.67362 3.77851 3.79460 3.81214 3.81489 3.83766 3.85277 3.85487 3.89882 3.91539 3.94068 3.94665 3.96011 3.96897 3.98348 4.00563 4.00928 4.02376 4.03209 4.03474 4.03805 4.04062 4.04835 4.06249 4.08750 4.09376 4.11479 4.22491 4.35122 4.36746 4.49710 4.77230 4.78769 5.10367 5.10730 5.12696 5.14997 5.16021 5.16404 5.17139 5.26383 5.30853 5.46559 5.48644 5.50726 5.52460 5.53374 5.54547 5.56207 5.58906 5.61350 5.71936 5.75131 5.76184 5.76869 5.78117 5.79749 5.80260 5.80681 5.85962 6.45333 6.47425 6.49612 6.54972 6.57596 6.59092 6.62361 6.72498 6.76639 14.69308 49.98243 49.99566 50.01415 50.03086 50.03867 50.04145 50.05032 50.07173 50.10880 66.96320 66.98743 66.99431 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 1.156890 -0.535746 -0.377431 -0.477520 -1.084356 0.410037 0.266073 0.426773 0.392899 -0.672272 0.282575 -0.693421 0.414919 0.372005 0.240550 -0.829589 0.411076 -0.616767 0.349927 -0.702554 0.333925 -0.675413 0.334390 0.343445 -0.589790 0.271481 0.318728 -0.762390 0.408547 0.283005 -1.00000 2.3454 2.3597 -0.8530 3.4346 -111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142 -4.9728 -2.6887 7.6616 1.7251 3.7824 -10.6142 17.2477 10.4273 -37.9462 -2.9756 -28.7009 27.1442 10.2879 26.9728 -20.5546 8.0975 -2116.9303 -1606.2472 -926.4058 -8.0645 157.8648 64.3538 -55.2446 39.2618 -48.6912 -746.9045 -576.8386 -407.5730 -42.5421 -36.6914 35.0753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF80 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000184 RMSD=2.094e-09 Dipole=1.1854305,0.514309,0.3952427 Quadrupole=0.1149219,-0.3167233,0.2018014,-2.3299543,6.9728141,-6.5389334 PG=C01 [X(B1F3H17O9)] 0 -1.262197319 -1.2738093145 0.5513607572 0 -1.9156799222 -0.9294885569 -0.6910579169 0 -2.2190142413 -1.2824513669 1.5646573271 0 -0.7010803215 -2.5824123755 0.4053027775 0 -0.2121700808 -0.2908965965 0.7848394662 0 0.6377886972 -0.6724313712 1.0512785604 0 0.8497272064 -2.8569340305 -0.5776626626 0 0.2238468261 0.6499055886 -0.6677303724 0 2.4291683925 2.3722715471 0.5239610554 0 0.0014595458 -1.1889117245 -2.8843162764 0 -0.7970069983 -1.2781316651 -2.3414893082 0 1.4534731781 3.4997634607 1.5789515968 0 0.5551076485 3.0770845695 1.636508227 0 0.6583964037 -1.7489750029 -2.4214986419 0 1.2976989572 4.3636093386 1.1877021618 0 0.4642379338 1.1543093447 -1.4794581377 0 0.412856374 0.4643476219 -2.1754364432 0 1.6359128847 -2.6642386461 -1.1153984791 0 2.1292348991 -2.034974549 -0.5602305799 0 2.799949388 1.7194536546 -0.1063918761 0 2.0949755634 1.6266892822 -0.7816233653 0 -0.9350535271 2.2557392535 1.6624191228 0 -0.7056430251 1.306229751 1.600241766 0 -1.48258432 2.3786911505 0.8623183497 0 -2.1687075889 2.0225310578 -0.9004244094 0 -2.4521683802 1.1004501169 -0.8094963468 0 -1.2869158816 1.9269693912 -1.3084547045 0 2.6044345237 -0.7737894326 0.812963687 0 2.761791177 0.1674984917 0.5177347163 0 3.268588738 -0.9680284285 1.4792029714 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:-1.2622,-1.2738,.5514;-1.9157,-.9295,-.6911;-2.219,-1.2825,1.5647;-.7011,-2.5824,.4053;-.2122,-.2909,.7848;.6378,-.6724,1.0513;.8497,-2.8569,-.5777;.2238,.6499,-.6677;2.4292,2.3723,.524;.0015,-1.1889,-2.8843;-.797,-1.2781,-2.3415;1.4535,3.4998,1.579;.5551,3.0771,1.6365;.6584,-1.749,-2.4215;1.2977,4.3636,1.1877;.4642,1.1543,-1.4795;.4129,.4643,-2.1754;1.6359,-2.6642,-1.1154;2.1292,-2.035,-.5602;2.7999,1.7195,-.1064;2.095,1.6267,-.7816;-.9351,2.2557,1.6624;-.7056,1.3062,1.6002;-1.4826,2.3787,.8623;-2.1687,2.0225,-.9004;-2.4522,1.1004,-.8095;-1.2869,1.927,-1.3085;2.6044,-.7738,.813;2.7618,.1675,.5177;3.2686,-.968,1.4792; 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/ CONF80 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 1079.2108636360 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) -0.0346930149 0.000000 1.445407 0.000000 1.393680 2.303225 0.000000 1.431303 2.325815 2.310438 0.000000 1.457116 2.342652 2.370384 2.373631 0.000000 2.054634 3.101938 2.965975 2.420306 0.969014 0.000000 2.870750 3.372741 4.060259 1.856499 3.093313 2.733207 0.000000 2.719410 2.659437 3.832118 3.529132 1.784707 2.207921 3.563392 0.000000 5.188529 5.590671 6.003803 5.861862 3.759946 3.571739 5.572504 3.041400 0.000000 3.661682 2.924569 4.973190 3.641016 3.783487 4.020022 2.970271 2.888591 5.494738 0.000000 2.930017 2.024081 4.156935 3.042239 3.330255 3.733147 2.883650 2.749716 5.651943 0.969624 0.000000 5.587290 6.010192 6.029672 6.558385 4.215932 4.283806 6.739666 3.831612 1.826533 6.634213 6.577446 0.000000 4.838432 5.251189 5.167830 5.926532 3.557717 3.795813 6.340499 3.363101 2.290552 6.240441 6.051495 0.994500 0.000000 3.571044 3.208092 4.938277 3.245551 3.628289 3.635870 2.159609 3.003192 5.366194 0.979509 1.531762 6.647180 6.306262 0.000000 6.224025 6.470891 6.662385 7.270109 4.909830 5.080925 7.446707 4.288051 2.384576 7.006573 6.976548 0.961026 1.551778 7.127322 0.000000 3.605630 3.260030 4.733316 4.344350 2.770053 3.125977 4.129396 0.985451 3.059097 2.771006 2.872387 3.979147 3.662590 3.058463 4.255350 0.000000 3.641760 3.093257 4.895544 4.145337 3.118379 3.428491 3.711421 1.530795 3.872007 1.845271 2.127810 4.938832 4.623586 2.240454 5.224738 0.981363 0.000000 3.620832 3.975328 4.894129 2.789402 3.557958 3.107738 0.971792 3.630136 5.355669 2.824376 3.056745 6.729616 6.457857 1.870600 7.403331 4.010819 3.522442 0.000000 3.649222 4.195301 4.897827 3.040169 3.214529 2.584163 1.520875 3.294031 4.548544 3.262610 3.508359 5.972108 5.782446 2.389452 6.684953 3.713317 3.435325 0.973422 0.000000 5.088546 5.440210 6.082256 5.570017 3.729432 3.425822 4.996878 2.845231 0.980303 4.899694 5.188379 2.796942 3.149631 4.687853 3.304995 2.767715 3.399184 4.646486 3.840776 0.000000 4.632532 4.756848 5.707770 5.190690 3.384356 3.281597 4.657802 2.113812 1.540172 4.090444 4.385742 3.080949 3.212818 4.018465 3.464769 1.835598 2.474526 4.328303 3.668511 0.980577 0.000000 3.714726 4.079970 3.765223 5.004278 2.788917 3.379572 5.860276 3.057997 3.553541 5.780612 5.342152 2.694369 1.701723 5.937609 3.107033 3.611448 4.444669 6.207441 5.721911 4.167318 3.943365 0.000000 2.840159 3.422379 2.998805 4.068100 1.859895 2.453827 4.949179 2.537402 3.481647 5.180443 4.714288 3.077958 2.174105 5.231565 3.678470 3.297916 4.026854 5.349972 4.885470 3.920782 3.690453 0.978807 0.000000 3.672332 3.680299 3.799944 5.043031 2.957474 3.720354 5.909737 2.870828 3.926364 5.382142 4.909863 3.223476 2.288954 5.692528 3.431581 3.282247 4.060217 6.250402 5.877868 4.439942 4.008364 0.977276 1.516028 0.000000 3.714203 2.970232 4.123356 5.006432 3.467002 4.352975 5.746678 2.768134 4.826143 4.354172 3.853908 4.631384 3.868757 4.952822 4.675136 2.832224 3.273845 6.040460 5.920422 5.040823 4.283666 2.853849 2.984456 1.924806 0.000000 2.984137 2.102974 3.371822 4.255058 3.081452 4.019133 5.159181 2.717378 5.217575 3.945421 3.277837 5.168697 4.351291 4.515904 5.357099 2.992854 3.237095 5.565866 5.557182 5.335003 4.577578 3.121970 2.983209 2.317101 0.968943 0.000000 3.701960 2.989293 4.407262 4.859495 3.233557 4.003712 5.290088 2.079381 4.167172 3.721823 3.402917 4.280249 3.659047 4.305308 4.341457 1.921662 2.404193 5.446044 5.284593 4.265031 3.435827 3.009649 3.030464 2.225892 0.976308 1.513244 0.000000 3.907595 4.766315 4.908099 3.789952 2.857838 1.983624 3.058158 3.144290 3.164165 4.540670 4.666341 4.491626 4.439279 3.898692 5.314212 3.681468 3.907241 2.868870 1.924075 2.664527 2.926526 4.735778 3.987844 5.161811 5.791200 5.631552 5.190098 0.000000 4.274457 4.954119 5.292147 4.423362 3.020913 2.345536 3.742068 2.842394 2.229731 4.586200 4.788533 3.733881 3.819267 4.090994 4.494415 3.200207 3.585915 3.457378 2.532395 1.673187 2.064513 4.397467 3.806787 4.798212 5.455469 5.460523 4.777315 0.998972 0.000000 4.634913 5.620334 5.497268 4.417892 3.613354 2.681717 3.694530 4.061710 3.574174 5.455568 5.587748 4.823459 4.873465 4.757989 5.691726 4.595909 4.854204 3.503529 2.568227 3.155360 3.636106 5.300647 4.580548 5.844204 6.646071 6.499524 6.074921 0.960575 1.571842 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:-1.4329,-1.0379,-.815;-1.6532,-1.5034,.5356;-1.4327,-2.1412,-1.6666;-2.5109,-.1617,-1.1596;-.1652,-.3198,-.833;-.1955,.5293,-1.299;-2.5911,1.5689,-.4924;.4156,.1486,.7883;2.9611,1.604,-.0192;-1.9528,.805,2.3061;-2.1124,-.0377,1.8539;4.0082,.2019,-.5426;3.3787,-.5624,-.6347;-2.1473,1.4755,1.6191;4.6452,-.0785,.1202;.7196,.4123,1.6878;-.1218,.663,2.1261;-2.3389,2.3741,-.0103;-1.4652,2.5856,-.384;2.2935,2.2348,.3234;1.8168,1.7162,1.0055;2.2049,-1.788,-.7607;1.3838,-1.3298,-1.0326;1.9361,-2.1846,.0911;.9192,-2.4128,1.7094;.0185,-2.4785,1.3582;.9713,-1.4723,1.9663;.2109,2.4707,-1.3218;1.0357,2.4512,-.7586;.4105,3.0211,-2.0833; 0.5233539 0.4063397 0.3342315 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= 1.32D-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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50001837350 -1012.50001837 1 1.009388529231e+03 -4.576186957730e+03 1.475122239504e+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. PT4166S Tue Aug 1 18:54:44 2023 -24.51899 -24.51862 -24.50240 -19.03328 -19.02001 -19.00695 -19.00681 -19.00590 -19.00531 -19.00276 -19.00036 -18.99695 -6.72756 -1.06742 -1.02795 -1.01937 -0.92419 -0.91270 -0.90660 -0.89924 -0.89719 -0.88969 -0.88684 -0.88336 -0.87527 -0.45412 -0.44429 -0.43172 -0.42310 -0.41942 -0.41414 -0.41156 -0.40902 -0.40196 -0.39312 -0.37056 -0.36823 -0.33580 -0.31973 -0.30806 -0.30112 -0.29698 -0.29065 -0.28767 -0.28108 -0.27733 -0.27219 -0.26931 -0.25613 -0.25046 -0.23895 -0.23206 -0.22903 -0.21644 -0.21385 -0.20498 -0.20438 -0.20105 -0.19777 -0.19627 -0.19474 0.09699 0.12150 0.12791 0.14029 0.14839 0.16622 0.17814 0.19295 0.19406 0.20652 0.21213 0.22951 0.23216 0.23947 0.24463 0.24709 0.25023 0.26045 0.26760 0.27057 0.27550 0.27962 0.28436 0.29223 0.29883 0.30244 0.31173 0.31630 0.32292 0.32642 0.33019 0.33438 0.33781 0.34758 0.35062 0.35707 0.35773 0.36131 0.36350 0.37016 0.37208 0.37682 0.38331 0.38654 0.38969 0.39409 0.40214 0.40649 0.41003 0.41259 0.42043 0.43363 0.44051 0.44602 0.45501 0.47494 0.47802 0.48689 0.49273 0.50608 0.52100 0.53384 0.54080 0.54860 0.55895 0.57271 0.58158 0.59119 0.59545 0.60708 0.61278 0.62792 0.63287 0.64384 0.65246 0.66057 0.66218 0.67212 0.67694 0.68360 0.69216 0.69425 0.70622 0.71169 0.72349 0.72803 0.75204 0.75537 0.75767 0.77169 0.78811 0.82278 0.84698 0.92319 1.05152 1.06062 1.06308 1.07708 1.08078 1.09368 1.10144 1.10971 1.12310 1.13166 1.13477 1.14262 1.14695 1.15537 1.16264 1.16966 1.17523 1.18184 1.18898 1.19671 1.20736 1.20815 1.20982 1.23026 1.23940 1.24994 1.27016 1.32030 1.33445 1.36173 1.36636 1.37652 1.39051 1.40113 1.40478 1.41304 1.42725 1.43816 1.43921 1.45256 1.46107 1.46788 1.48559 1.49097 1.50444 1.50923 1.51272 1.51810 1.52574 1.53383 1.53816 1.54515 1.55664 1.56461 1.56728 1.58116 1.60255 1.60793 1.61462 1.62772 1.63484 1.64829 1.65683 1.66632 1.69874 1.71766 1.72295 1.72918 1.74970 1.75337 1.76366 1.79207 1.80850 1.81264 1.82401 1.84280 1.86397 1.88033 1.90161 1.91216 1.92641 1.93539 1.96154 1.98726 2.11389 2.12290 2.14463 2.21009 2.22539 2.24628 2.28735 2.29967 2.33268 2.35186 2.36603 2.37023 2.37931 2.38675 2.40458 2.42562 2.45059 2.46054 2.48965 2.49107 2.52553 2.55224 2.59230 2.61424 2.64002 2.69947 2.72129 2.75424 2.75582 2.78009 2.80998 2.82503 2.82896 2.87618 2.88536 2.90195 2.91041 2.92042 2.95316 3.00551 3.17444 3.18523 3.20315 3.21241 3.21948 3.23221 3.23865 3.24727 3.25125 3.25473 3.26339 3.26564 3.26929 3.27742 3.28007 3.28558 3.30776 3.31913 3.34451 3.41455 3.41889 3.44020 3.45974 3.47041 3.47552 3.49753 3.51650 3.67362 3.77851 3.79460 3.81214 3.81489 3.83766 3.85277 3.85487 3.89882 3.91539 3.94068 3.94665 3.96011 3.96897 3.98348 4.00563 4.00928 4.02376 4.03209 4.03474 4.03805 4.04062 4.04835 4.06249 4.08750 4.09376 4.11479 4.22491 4.35122 4.36746 4.49710 4.77230 4.78769 5.10367 5.10730 5.12696 5.14997 5.16021 5.16404 5.17139 5.26383 5.30853 5.46559 5.48644 5.50726 5.52460 5.53374 5.54547 5.56207 5.58906 5.61350 5.71936 5.75131 5.76184 5.76869 5.78117 5.79749 5.80260 5.80681 5.85962 6.45333 6.47425 6.49612 6.54972 6.57596 6.59092 6.62361 6.72498 6.76639 14.69308 49.98243 49.99566 50.01415 50.03086 50.03867 50.04145 50.05032 50.07173 50.10880 66.96320 66.98743 66.99431 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 1.156890 -0.535746 -0.377431 -0.477520 -1.084356 0.410037 0.266073 0.426773 0.392899 -0.672272 0.282575 -0.693421 0.414919 0.372005 0.240550 -0.829589 0.411076 -0.616767 0.349927 -0.702554 0.333925 -0.675413 0.334390 0.343445 -0.589790 0.271481 0.318728 -0.762390 0.408547 0.283005 -1.00000 2.3454 2.3597 -0.8530 3.4346 -111.9051 -109.6210 -99.2707 1.7251 3.7824 -10.6142 -4.9728 -2.6887 7.6616 1.7251 3.7824 -10.6142 17.2477 10.4273 -37.9462 -2.9756 -28.7009 27.1442 10.2879 26.9728 -20.5546 8.0975 -2116.9303 -1606.2472 -926.4058 -8.0645 157.8648 64.3538 -55.2446 39.2618 -48.6912 -746.9045 -576.8386 -407.5730 -42.5421 -36.6914 35.0753 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF80 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000184 RMSD=2.094e-09 Dipole=1.1854305,0.514309,0.3952427 Quadrupole=0.1149219,-0.3167233,0.2018014,-2.3299543,6.9728141,-6.5389334 PG=C01 [X(B1F3H17O9)] 0 -1.262197319 -1.2738093145 0.5513607572 0 -1.9156799222 -0.9294885569 -0.6910579169 0 -2.2190142413 -1.2824513669 1.5646573271 0 -0.7010803215 -2.5824123755 0.4053027775 0 -0.2121700808 -0.2908965965 0.7848394662 0 0.6377886972 -0.6724313712 1.0512785604 0 0.8497272064 -2.8569340305 -0.5776626626 0 0.2238468261 0.6499055886 -0.6677303724 0 2.4291683925 2.3722715471 0.5239610554 0 0.0014595458 -1.1889117245 -2.8843162764 0 -0.7970069983 -1.2781316651 -2.3414893082 0 1.4534731781 3.4997634607 1.5789515968 0 0.5551076485 3.0770845695 1.636508227 0 0.6583964037 -1.7489750029 -2.4214986419 0 1.2976989572 4.3636093386 1.1877021618 0 0.4642379338 1.1543093447 -1.4794581377 0 0.412856374 0.4643476219 -2.1754364432 0 1.6359128847 -2.6642386461 -1.1153984791 0 2.1292348991 -2.034974549 -0.5602305799 0 2.799949388 1.7194536546 -0.1063918761 0 2.0949755634 1.6266892822 -0.7816233653 0 -0.9350535271 2.2557392535 1.6624191228 0 -0.7056430251 1.306229751 1.600241766 0 -1.48258432 2.3786911505 0.8623183497 0 -2.1687075889 2.0225310578 -0.9004244094 0 -2.4521683802 1.1004501169 -0.8094963468 0 -1.2869158816 1.9269693912 -1.3084547045 0 2.6044345237 -0.7737894326 0.812963687 0 2.761791177 0.1674984917 0.5177347163 0 3.268588738 -0.9680284285 1.4792029714 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:-1.2622,-1.2738,.5514;-1.9157,-.9295,-.6911;-2.219,-1.2825,1.5647;-.7011,-2.5824,.4053;-.2122,-.2909,.7848;.6378,-.6724,1.0513;.8497,-2.8569,-.5777;.2238,.6499,-.6677;2.4292,2.3723,.524;.0015,-1.1889,-2.8843;-.797,-1.2781,-2.3415;1.4535,3.4998,1.579;.5551,3.0771,1.6365;.6584,-1.749,-2.4215;1.2977,4.3636,1.1877;.4642,1.1543,-1.4795;.4129,.4643,-2.1754;1.6359,-2.6642,-1.1154;2.1292,-2.035,-.5602;2.7999,1.7195,-.1064;2.095,1.6267,-.7816;-.9351,2.2557,1.6624;-.7056,1.3062,1.6002;-1.4826,2.3787,.8623;-2.1687,2.0225,-.9004;-2.4522,1.1004,-.8095;-1.2869,1.927,-1.3085;2.6044,-.7738,.813;2.7618,.1675,.5177;3.2686,-.968,1.4792; 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/ CONF80 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 1079.2108636360 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) -0.0346930149 0.000000 1.445407 0.000000 1.393680 2.303225 0.000000 1.431303 2.325815 2.310438 0.000000 1.457116 2.342652 2.370384 2.373631 0.000000 2.054634 3.101938 2.965975 2.420306 0.969014 0.000000 2.870750 3.372741 4.060259 1.856499 3.093313 2.733207 0.000000 2.719410 2.659437 3.832118 3.529132 1.784707 2.207921 3.563392 0.000000 5.188529 5.590671 6.003803 5.861862 3.759946 3.571739 5.572504 3.041400 0.000000 3.661682 2.924569 4.973190 3.641016 3.783487 4.020022 2.970271 2.888591 5.494738 0.000000 2.930017 2.024081 4.156935 3.042239 3.330255 3.733147 2.883650 2.749716 5.651943 0.969624 0.000000 5.587290 6.010192 6.029672 6.558385 4.215932 4.283806 6.739666 3.831612 1.826533 6.634213 6.577446 0.000000 4.838432 5.251189 5.167830 5.926532 3.557717 3.795813 6.340499 3.363101 2.290552 6.240441 6.051495 0.994500 0.000000 3.571044 3.208092 4.938277 3.245551 3.628289 3.635870 2.159609 3.003192 5.366194 0.979509 1.531762 6.647180 6.306262 0.000000 6.224025 6.470891 6.662385 7.270109 4.909830 5.080925 7.446707 4.288051 2.384576 7.006573 6.976548 0.961026 1.551778 7.127322 0.000000 3.605630 3.260030 4.733316 4.344350 2.770053 3.125977 4.129396 0.985451 3.059097 2.771006 2.872387 3.979147 3.662590 3.058463 4.255350 0.000000 3.641760 3.093257 4.895544 4.145337 3.118379 3.428491 3.711421 1.530795 3.872007 1.845271 2.127810 4.938832 4.623586 2.240454 5.224738 0.981363 0.000000 3.620832 3.975328 4.894129 2.789402 3.557958 3.107738 0.971792 3.630136 5.355669 2.824376 3.056745 6.729616 6.457857 1.870600 7.403331 4.010819 3.522442 0.000000 3.649222 4.195301 4.897827 3.040169 3.214529 2.584163 1.520875 3.294031 4.548544 3.262610 3.508359 5.972108 5.782446 2.389452 6.684953 3.713317 3.435325 0.973422 0.000000 5.088546 5.440210 6.082256 5.570017 3.729432 3.425822 4.996878 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4.826143 4.354172 3.853908 4.631384 3.868757 4.952822 4.675136 2.832224 3.273845 6.040460 5.920422 5.040823 4.283666 2.853849 2.984456 1.924806 0.000000 2.984137 2.102974 3.371822 4.255058 3.081452 4.019133 5.159181 2.717378 5.217575 3.945421 3.277837 5.168697 4.351291 4.515904 5.357099 2.992854 3.237095 5.565866 5.557182 5.335003 4.577578 3.121970 2.983209 2.317101 0.968943 0.000000 3.701960 2.989293 4.407262 4.859495 3.233557 4.003712 5.290088 2.079381 4.167172 3.721823 3.402917 4.280249 3.659047 4.305308 4.341457 1.921662 2.404193 5.446044 5.284593 4.265031 3.435827 3.009649 3.030464 2.225892 0.976308 1.513244 0.000000 3.907595 4.766315 4.908099 3.789952 2.857838 1.983624 3.058158 3.144290 3.164165 4.540670 4.666341 4.491626 4.439279 3.898692 5.314212 3.681468 3.907241 2.868870 1.924075 2.664527 2.926526 4.735778 3.987844 5.161811 5.791200 5.631552 5.190098 0.000000 4.274457 4.954119 5.292147 4.423362 3.020913 2.345536 3.742068 2.842394 2.229731 4.586200 4.788533 3.733881 3.819267 4.090994 4.494415 3.200207 3.585915 3.457378 2.532395 1.673187 2.064513 4.397467 3.806787 4.798212 5.455469 5.460523 4.777315 0.998972 0.000000 4.634913 5.620334 5.497268 4.417892 3.613354 2.681717 3.694530 4.061710 3.574174 5.455568 5.587748 4.823459 4.873465 4.757989 5.691726 4.595909 4.854204 3.503529 2.568227 3.155360 3.636106 5.300647 4.580548 5.844204 6.646071 6.499524 6.074921 0.960575 1.571842 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:-1.4329,-1.0379,-.815;-1.6532,-1.5034,.5356;-1.4327,-2.1412,-1.6666;-2.5109,-.1617,-1.1596;-.1652,-.3198,-.833;-.1955,.5293,-1.299;-2.5911,1.5689,-.4924;.4156,.1486,.7883;2.9611,1.604,-.0192;-1.9528,.805,2.3061;-2.1124,-.0377,1.8539;4.0082,.2019,-.5426;3.3787,-.5624,-.6347;-2.1473,1.4755,1.6191;4.6452,-.0785,.1202;.7196,.4123,1.6878;-.1218,.663,2.1261;-2.3389,2.3741,-.0103;-1.4652,2.5856,-.384;2.2935,2.2348,.3234;1.8168,1.7162,1.0055;2.2049,-1.788,-.7607;1.3838,-1.3298,-1.0326;1.9361,-2.1846,.0911;.9192,-2.4128,1.7094;.0185,-2.4785,1.3582;.9713,-1.4723,1.9663;.2109,2.4707,-1.3218;1.0357,2.4512,-.7586;.4105,3.0211,-2.0833; 0.5233539 0.4063397 0.3342315 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= 4.44D-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= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50666166446 -1012.54856757097 -0.041905906511 -1012.54880279057 -0.000235219601 -1012.54916444347 -0.000361652907 -1012.54918968293 -0.000025239453 -1012.54919090829 -0.000001225361 -1012.54919100911 -0.000000100823 -1012.54919102404 -0.000000014923 -1012.54919102420 -0.000000000161 -1012.54919102425 -0.000000000058 -1012.54919102 10 1.009235520118e+03 -4.576529881584e+03 1.475568999820e+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. 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5.41726 5.42457 5.43927 5.44465 5.45548 5.46016 5.46307 5.48748 5.49781 5.50720 5.51495 5.52920 5.53808 5.54970 5.56076 5.56652 5.57580 5.57798 5.58881 5.58899 5.58989 5.62790 5.64245 5.66810 5.67403 5.68808 5.69463 5.69839 5.71843 5.72722 5.72786 5.73144 5.73869 5.74411 5.76411 5.78113 5.78150 5.79283 5.79555 5.81822 5.84601 5.87132 5.87699 5.88074 5.91940 5.93902 5.96162 5.98852 5.99925 6.01312 6.02945 6.04570 6.09269 6.25131 6.57848 6.59250 6.65956 6.66739 6.71815 6.73570 6.78390 6.78756 6.79517 6.79941 6.81874 6.85329 6.87374 6.88767 6.90535 6.98686 7.01182 7.02767 7.04080 7.04543 7.08340 7.09463 7.10528 7.11202 7.12005 7.13820 7.14880 7.15248 7.15750 7.17189 7.19173 7.19702 7.20689 7.21244 7.23559 7.24309 7.27086 7.27383 7.37772 7.47778 7.50441 7.51991 7.56696 7.58552 7.81297 8.16460 8.19811 14.47501 14.48612 14.48824 14.49037 14.49307 14.49735 14.50036 14.50341 14.50497 14.51903 14.52507 14.53518 14.54109 14.54396 14.55225 14.55973 14.56423 14.57042 14.58317 14.58524 14.59515 14.61426 14.62152 14.64140 14.66516 14.68078 14.73206 14.76347 14.77610 14.78118 14.78848 14.79786 14.80985 14.82171 14.83831 14.84864 15.11245 15.15598 15.16445 15.19014 15.20647 15.21290 15.21793 15.22189 15.22516 16.15046 19.48659 19.49060 19.50583 19.51503 19.51998 19.53409 19.54336 19.54745 19.58800 19.61283 19.64190 19.70583 19.71726 19.76212 19.77458 50.12408 50.12895 50.15171 50.15716 50.16651 50.17355 50.17577 50.20673 50.32277 67.12710 67.20238 67.21846 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 1.263437 -0.476380 -0.523784 -0.540234 -0.886791 0.333007 0.309731 0.512443 0.421327 -0.666516 0.281102 -0.724742 0.490191 0.363813 0.209718 -0.905675 0.377544 -0.681957 0.353090 -0.786893 0.368692 -0.731614 0.335616 0.344804 -0.646815 0.285130 0.338895 -0.728805 0.478904 0.232761 -1.00000 2.3709 2.3603 -0.7151 3.4211 -110.9138 -108.2003 -98.2223 1.5547 3.3445 -10.2262 -5.1350 -2.4215 7.5565 1.5547 3.3445 -10.2262 16.6188 10.4090 -35.4585 -2.2641 -26.8983 26.0333 10.2454 26.5190 -18.7534 7.2477 -2109.0169 -1589.7196 -916.7628 -5.1124 150.2200 59.9276 -53.9708 35.7664 -46.0698 -735.2546 -570.1380 -404.6463 -41.3294 -36.3534 32.5390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF80 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.549191 RMSD=3.654e-09 Dipole=1.1826533,0.5408714,0.3469548 Quadrupole=0.1750522,-0.5950919,0.4200397,-2.4078402,6.7379847,-6.2076561 PG=C01 [X(B1F3H17O9)] 0 -1.262197319 -1.2738093145 0.5513607572 0 -1.9156799222 -0.9294885569 -0.6910579169 0 -2.2190142413 -1.2824513669 1.5646573271 0 -0.7010803215 -2.5824123755 0.4053027775 0 -0.2121700808 -0.2908965965 0.7848394662 0 0.6377886972 -0.6724313712 1.0512785604 0 0.8497272064 -2.8569340305 -0.5776626626 0 0.2238468261 0.6499055886 -0.6677303724 0 2.4291683925 2.3722715471 0.5239610554 0 0.0014595458 -1.1889117245 -2.8843162764 0 -0.7970069983 -1.2781316651 -2.3414893082 0 1.4534731781 3.4997634607 1.5789515968 0 0.5551076485 3.0770845695 1.636508227 0 0.6583964037 -1.7489750029 -2.4214986419 0 1.2976989572 4.3636093386 1.1877021618 0 0.4642379338 1.1543093447 -1.4794581377 0 0.412856374 0.4643476219 -2.1754364432 0 1.6359128847 -2.6642386461 -1.1153984791 0 2.1292348991 -2.034974549 -0.5602305799 0 2.799949388 1.7194536546 -0.1063918761 0 2.0949755634 1.6266892822 -0.7816233653 0 -0.9350535271 2.2557392535 1.6624191228 0 -0.7056430251 1.306229751 1.600241766 0 -1.48258432 2.3786911505 0.8623183497 0 -2.1687075889 2.0225310578 -0.9004244094 0 -2.4521683802 1.1004501169 -0.8094963468 0 -1.2869158816 1.9269693912 -1.3084547045 0 2.6044345237 -0.7737894326 0.812963687 0 2.761791177 0.1674984917 0.5177347163 0 3.268588738 -0.9680284285 1.4792029714