Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 8h2O-BF3/ CONF36 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2909,-1.6088,-.4504;-.2112,-.6419,-1.3211;-.1101,-2.8673,-.8752;1.6902,-1.5249,-.4164;-.2069,-1.4026,.9423;-1.2188,-1.5539,1.0299;-.0078,-.4419,1.4044;2.7514,1.6135,.9955;1.2142,2.0875,-1.4391;.0911,.7709,2.0188;-.4261,1.3757,1.4347;-1.3641,2.184,.2374;-.7267,2.3407,-.5051;1.021,1.1143,2.0172;-1.6924,3.0529,.4914;2.5972,1.7222,1.9549;3.1484,1.0485,2.3658;.3891,2.5006,-1.7612;.0629,1.8865,-2.4272;-2.7327,-1.6507,1.0905;-2.9895,-.935,.4552;-2.9746,-2.4736,.6507;2.6761,1.2601,-.758;2.4713,.3153,-.7447;3.4857,1.3374,-1.2741;-3.2119,.3308,-.6636;-2.7563,-.0247,-1.4351;-2.6083,1.0325,-.3401; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084083/Gau-26333.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084083/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF36 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF36 water 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 (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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 16 18 20 20 21 23 23 26 26 2 3 4 5 6 7 20 10 16 23 18 23 11 14 12 13 15 28 18 16 17 19 21 22 26 24 25 27 28 1.3946 1.3875 1.4022 1.4933 1.0269 1.0845 1.5181 1.3631 0.9778 1.7904 0.9773 1.8127 0.9872 0.9914 1.7224 0.9911 0.963 1.7909 1.6877 1.6905 0.9626 0.9629 0.9909 0.964 1.7039 0.9668 0.9633 0.9638 0.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 11 11 11 13 13 15 8 8 14 9 9 13 6 6 21 8 8 8 9 9 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 28 15 28 28 14 17 17 13 19 19 21 22 22 9 24 25 24 25 25 27 28 28 109.4914 109.4493 111.4971 110.4917 108.3263 107.5664 112.8193 117.2913 105.9669 103.9135 112.0601 106.1533 104.1642 115.201 107.5027 105.9139 107.8743 115.3632 98.2371 104.524 105.454 105.8281 104.1434 103.3243 100.7721 106.6425 105.0121 108.1687 100.8577 118.2624 106.2886 116.0988 105.2987 100.9516 103.5694 103.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 18 10 12 10 20 12 5 5 16 18 10 12 10 20 12 6 7 8 9 11 13 14 21 28 6 7 8 9 11 13 14 21 28 20 10 23 23 12 18 16 26 26 20 10 23 23 12 18 16 26 26 12 9 5 1 1 1 4 1 1 12 9 5 1 1 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.7309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.9334 168.3972 176.8558 170.073 176.2218 179.2535 172.9278 173.8282 178.4194 173.9078 175.3379 182.4736 177.5294 180.218 177.9466 182.618 180.2365 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 11 11 15 15 28 28 11 11 13 13 15 15 14 14 14 17 17 17 13 13 13 19 19 19 6 6 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 5 5 5 5 5 5 10 10 10 10 20 20 20 20 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 6 7 6 7 6 7 11 14 11 14 21 22 21 22 13 15 28 13 15 28 8 17 8 17 9 19 9 19 9 19 21 27 21 27 21 27 9 24 25 9 24 25 8 24 25 8 24 25 27 28 27 28 66.5397 -57.0273 -54.0062 -177.5731 -173.4567 62.9763 61.7845 -53.0327 -63.6796 -178.4969 -59.3739 49.5208 68.2362 177.1308 -79.242 163.8911 33.5348 37.1652 -79.7017 149.9419 51.0195 -56.5226 -61.0389 -168.5809 0.9336 109.5234 123.1461 -128.2641 -112.0013 -3.4114 9.2497 -94.4384 119.9483 16.2603 -121.2271 135.0848 53.3483 -56.2506 -170.4392 159.5459 49.947 -64.2416 -35.8931 71.0405 -172.1041 -143.5943 -36.6607 80.1947 59.5411 -46.7414 -49.855 -156.1375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 947.7300076874 28 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= 360 RedAO= T EigKep= 1.47D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 51 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00175 0.00243 0.00308 0.00338 0.00439 0.00498 0.00591 0.00828 0.00926 0.01059 0.01150 0.01567 0.01723 0.02029 0.02113 0.02202 0.02646 0.02823 0.02907 0.03541 0.03693 0.03830 0.04119 0.04430 0.04693 0.05182 0.05340 0.05454 0.05665 0.05770 0.05925 0.06393 0.06609 0.06681 0.06806 0.07226 0.07341 0.07583 0.07929 0.08182 0.08593 0.08835 0.08994 0.09193 0.09959 0.10205 0.10853 0.11316 0.12198 0.12283 0.13844 0.13972 0.18555 0.20799 0.25591 0.27406 0.32092 0.37048 0.41415 0.43238 0.44638 0.46678 0.47446 0.47667 0.49292 0.50048 0.50566 0.51370 0.51543 0.54700 0.54805 0.54852 0.54972 0.55419 0.55761 0.59499 0.98941 -1.37234271e-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 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 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 2.67276 2.63524 2.66940 2.81483 1.92564 1.99350 2.95782 2.72684 1.85394 3.39680 1.85507 3.39867 1.86179 1.86504 3.32150 1.86856 1.82393 3.46175 3.28366 3.31408 1.82427 1.82482 1.86727 1.82528 3.33687 1.83841 1.82511 1.83334 1.85159 1.91883 1.89909 1.93747 1.93648 1.89570 1.87612 1.99007 2.02822 1.86856 1.85896 1.95118 1.84908 1.80023 2.09112 1.76889 1.85763 1.71619 2.16455 1.70284 1.83475 1.92251 1.88362 1.82998 1.83238 1.70230 1.93456 1.84543 1.87225 1.74767 2.07300 1.87820 2.01657 1.84770 1.64196 1.83532 1.79801 3.01203 3.20528 2.94493 3.13697 3.00454 2.99858 3.12166 2.89570 2.90508 3.14132 3.06895 3.03964 3.21939 3.12758 3.10479 3.08623 3.23412 3.25279 1.05627 -1.13007 -1.05538 3.04147 3.13135 0.94501 1.21328 -0.81493 -1.02495 -3.05316 -1.00876 0.90388 1.21272 3.12536 -1.37745 2.83442 0.37816 0.67225 -1.39908 2.42785 0.85349 -1.04898 -1.14421 -3.04669 -0.00062 1.91963 2.23654 -2.12640 -1.78797 0.13228 0.54256 -1.11828 2.35922 0.69837 -1.90768 2.71466 0.96840 -0.96126 -2.96527 2.90750 0.97784 -1.02617 -0.61020 1.24788 -2.96024 -2.55431 -0.69624 1.37883 0.59126 -1.21193 -1.35359 3.12640 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00016 0.00007 -0.00014 -0.00017 -0.00016 0.00059 0.00034 -0.00117 -0.00005 0.00040 -0.00002 -0.00043 0.00014 0.00015 -0.00121 -0.00000 -0.00000 0.00045 0.00004 -0.00102 0.00001 -0.00001 -0.00008 -0.00002 0.00041 -0.00001 -0.00001 0.00004 -0.00009 -0.00025 0.00013 0.00004 -0.00009 0.00002 0.00015 0.00012 0.00141 -0.00000 0.00047 -0.00100 -0.00012 -0.00023 0.00066 0.00027 0.00017 -0.00292 0.00109 0.00010 -0.00003 -0.00037 0.00117 0.00013 -0.00070 -0.00014 -0.00017 0.00020 -0.00133 0.00037 0.00071 0.00004 0.00017 0.00010 0.00032 0.00024 0.00029 0.00047 0.00087 0.00003 0.00042 -0.00010 -0.00158 0.00063 -0.00058 -0.00073 -0.00078 -0.00052 0.00055 -0.00011 0.00019 -0.00066 -0.00009 0.00119 -0.00083 -0.00226 -0.00363 -0.00199 -0.00336 -0.00199 -0.00336 0.00241 0.00256 0.00110 0.00125 -0.00160 -0.00155 0.00044 0.00049 0.00107 0.00071 -0.00200 0.00006 -0.00030 -0.00300 -0.00100 -0.00101 -0.00113 -0.00114 -0.00119 -0.00117 -0.00018 -0.00016 -0.00060 -0.00058 0.00287 0.00253 0.00213 0.00179 0.00051 0.00017 -0.00039 -0.00026 -0.00091 -0.00074 -0.00060 -0.00126 0.00190 0.00183 0.00213 0.00203 0.00196 0.00226 -0.00135 -0.00168 -0.00099 -0.00132 -0.00019 -0.00012 0.00018 0.00019 0.00019 -0.00073 -0.00049 0.00147 0.00003 -0.00039 0.00000 0.00060 -0.00015 -0.00017 0.00142 0.00002 0.00000 -0.00050 -0.00014 0.00120 -0.00000 0.00001 0.00012 0.00002 -0.00081 0.00002 0.00001 -0.00001 0.00009 0.00031 -0.00013 -0.00015 0.00013 -0.00002 -0.00014 -0.00039 -0.00161 0.00001 -0.00047 0.00123 0.00014 0.00027 -0.00089 -0.00065 -0.00013 0.00333 -0.00085 -0.00024 0.00006 0.00043 -0.00175 -0.00012 0.00076 0.00014 0.00019 -0.00024 0.00209 -0.00041 -0.00118 -0.00016 -0.00030 -0.00012 -0.00063 -0.00005 -0.00034 -0.00039 -0.00077 -0.00033 -0.00033 0.00062 0.00156 -0.00083 0.00093 0.00035 0.00074 0.00031 -0.00081 0.00016 -0.00014 0.00045 0.00003 -0.00151 0.00125 0.00208 0.00386 0.00181 0.00359 0.00175 0.00353 -0.00301 -0.00335 -0.00114 -0.00148 0.00132 0.00122 -0.00114 -0.00124 -0.00081 -0.00034 0.00265 0.00059 0.00106 0.00405 0.00127 0.00133 0.00134 0.00139 0.00051 0.00030 -0.00067 -0.00088 0.00023 0.00002 -0.00340 -0.00265 -0.00263 -0.00187 -0.00057 0.00018 0.00041 0.00027 0.00117 0.00070 0.00056 0.00146 -0.00168 -0.00139 -0.00186 -0.00164 -0.00135 -0.00182 0.00132 0.00174 0.00085 0.00127 -0.00003 -0.00005 0.00004 0.00002 0.00003 -0.00013 -0.00015 0.00030 -0.00001 0.00001 -0.00001 0.00017 -0.00001 -0.00003 0.00021 0.00002 -0.00000 -0.00005 -0.00010 0.00018 0.00000 -0.00000 0.00004 -0.00000 -0.00040 0.00001 0.00000 0.00003 0.00001 0.00006 0.00000 -0.00011 0.00004 0.00001 0.00001 -0.00027 -0.00020 0.00001 0.00000 0.00023 0.00003 0.00004 -0.00022 -0.00038 0.00003 0.00041 0.00025 -0.00015 0.00003 0.00006 -0.00059 0.00001 0.00007 -0.00000 0.00002 -0.00003 0.00077 -0.00004 -0.00046 -0.00012 -0.00013 -0.00002 -0.00032 0.00020 -0.00005 0.00008 0.00011 -0.00029 0.00008 0.00052 -0.00002 -0.00019 0.00035 -0.00038 -0.00004 -0.00021 -0.00027 0.00005 0.00005 -0.00020 -0.00006 -0.00032 0.00042 -0.00018 0.00023 -0.00019 0.00022 -0.00024 0.00017 -0.00060 -0.00079 -0.00004 -0.00023 -0.00028 -0.00033 -0.00070 -0.00075 0.00026 0.00037 0.00065 0.00065 0.00076 0.00105 0.00028 0.00032 0.00021 0.00026 -0.00068 -0.00087 -0.00085 -0.00104 -0.00037 -0.00056 -0.00054 -0.00012 -0.00051 -0.00009 -0.00006 0.00035 0.00002 0.00001 0.00025 -0.00003 -0.00004 0.00021 0.00022 0.00045 0.00026 0.00039 0.00062 0.00043 -0.00004 0.00006 -0.00014 -0.00004 2.67273 2.63519 2.66944 2.81485 1.92568 1.99337 2.95767 2.72714 1.85393 3.39681 1.85505 3.39883 1.86178 1.86502 3.32171 1.86858 1.82393 3.46170 3.28356 3.31426 1.82428 1.82482 1.86731 1.82528 3.33648 1.83841 1.82511 1.83337 1.85160 1.91889 1.89909 1.93736 1.93652 1.89570 1.87613 1.98980 2.02801 1.86857 1.85896 1.95141 1.84911 1.80027 2.09090 1.76851 1.85767 1.71659 2.16479 1.70269 1.83478 1.92258 1.88303 1.82999 1.83244 1.70230 1.93459 1.84540 1.87301 1.74762 2.07254 1.87808 2.01644 1.84768 1.64164 1.83551 1.79796 3.01211 3.20538 2.94464 3.13706 3.00506 2.99856 3.12146 2.89605 2.90471 3.14128 3.06875 3.03937 3.21944 3.12764 3.10459 3.08617 3.23380 3.25321 1.05609 -1.12983 -1.05556 3.04169 3.13111 0.94518 1.21268 -0.81571 -1.02500 -3.05339 -1.00904 0.90355 1.21202 3.12462 -1.37719 2.83478 0.37881 0.67290 -1.39831 2.42890 0.85377 -1.04866 -1.14400 -3.04643 -0.00130 1.91876 2.23568 -2.12744 -1.78834 0.13172 0.54203 -1.11840 2.35871 0.69828 -1.90774 2.71501 0.96842 -0.96125 -2.96502 2.90747 0.97780 -1.02597 -0.60998 1.24832 -2.95997 -2.55393 -0.69562 1.37927 0.59122 -1.21188 -1.35372 3.12636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.001507 0.000500 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.862026e-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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 16 18 20 20 21 23 23 26 26 2 3 4 5 6 7 20 10 16 23 18 23 11 14 12 13 15 28 18 16 17 19 21 22 26 24 25 27 28 1.4144 1.3945 1.4126 1.4895 1.019 1.0549 1.5652 1.443 0.9811 1.7975 0.9817 1.7985 0.9852 0.9869 1.7577 0.9888 0.9652 1.8319 1.7376 1.7537 0.9654 0.9657 0.9881 0.9659 1.7658 0.9728 0.9658 0.9702 0.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 11 11 11 13 13 15 8 8 14 9 9 13 6 6 21 8 8 8 9 9 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 28 15 28 28 14 17 17 13 19 19 21 22 22 9 24 25 24 25 25 27 28 28 109.941 108.8098 111.009 110.952 108.6155 107.4936 114.0224 116.2083 107.0607 106.5105 111.7944 105.9447 103.1455 119.8124 101.35 106.4345 98.3302 124.0194 97.5653 105.1233 110.1519 107.9235 104.8501 104.9875 97.5345 110.8423 105.7354 107.2718 100.1339 118.7743 107.6128 115.5409 105.8656 94.0775 105.1558 103.0186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 16 18 10 12 10 20 12 5 5 16 18 10 12 10 20 6 7 8 9 11 13 14 21 28 6 7 8 9 11 13 14 21 20 10 23 23 12 18 16 26 26 20 10 23 23 12 18 16 26 12 9 5 1 1 1 4 1 1 12 9 5 1 1 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.5768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.6488 168.7321 179.7353 172.1476 171.8058 178.8577 165.9115 166.449 179.9842 175.8382 174.1586 184.4572 179.1974 177.8915 176.8281 185.3016 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 11 11 15 15 28 28 11 11 13 13 15 15 14 14 14 17 17 17 13 13 13 19 19 19 6 6 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 5 5 5 5 5 5 10 10 10 10 20 20 20 20 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 6 7 6 7 6 7 11 14 11 14 21 22 21 22 13 15 28 13 15 28 8 17 8 17 9 19 9 19 9 19 21 27 21 27 21 27 9 24 25 9 24 25 8 24 25 8 24 25 27 28 27 60.52 -64.748 -60.4685 174.2635 179.4131 54.1451 69.5156 -46.6919 -58.7256 -174.9331 -57.7978 51.7883 69.4839 179.07 -78.9218 162.4001 21.6669 38.5168 -80.1612 139.1056 48.9016 -60.1022 -65.5586 -174.5625 -0.0355 109.9866 128.1442 -121.8337 -102.443 7.5791 31.0866 -64.073 135.1733 40.0137 -109.302 155.5384 55.4855 -55.0762 -169.8975 166.5876 56.0259 -58.7954 -34.9619 71.4981 -169.6091 -146.3515 -39.8915 79.0013 33.8767 -69.4388 -77.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295715930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2909,-1.6088,-.4504;-.2112,-.6419,-1.3211;-.1101,-2.8673,-.8752;1.6902,-1.5249,-.4164;-.2069,-1.4026,.9422;-1.2188,-1.5539,1.03;-.0078,-.4419,1.4044;2.7514,1.6135,.9955;1.2142,2.0876,-1.4391;.0911,.7709,2.0188;-.4261,1.3757,1.4347;-1.3641,2.184,.2374;-.7267,2.3407,-.5051;1.021,1.1143,2.0172;-1.6924,3.0529,.4914;2.5972,1.7222,1.9549;3.1484,1.0485,2.3658;.3891,2.5006,-1.7612;.0629,1.8865,-2.4273;-2.7327,-1.6507,1.0905;-2.9895,-.935,.4552;-2.9746,-2.4736,.6507;2.6761,1.2601,-.758;2.4713,.3153,-.7447;3.4858,1.3374,-1.2741;-3.2119,.3308,-.6636;-2.7563,-.0247,-1.4351;-2.6083,1.0325,-.3401; 0.000000 1.394628 0.000000 1.387495 2.271880 0.000000 1.402233 2.283322 2.292072 0.000000 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2.790120 3.035140 4.834871 3.478555 6.243137 6.876584 3.913512 3.505995 2.732105 1.765798 3.193495 5.427030 5.128116 6.226563 0.000000 2.986018 1.943667 3.673648 4.087893 3.142543 2.828382 3.302810 5.450991 3.763541 3.976150 3.489306 3.006722 3.002447 4.579703 3.840342 5.856505 6.438547 3.513398 3.012051 2.895559 2.074338 3.276592 4.736111 4.355539 5.485966 0.970161 0.000000 3.966904 3.121855 4.879119 4.904402 3.637593 3.270229 3.390654 5.382010 3.847507 3.523771 2.777135 1.831877 2.204167 4.212378 2.503149 5.606389 6.313379 3.393226 3.207281 3.103846 2.232213 3.774491 5.044945 4.885125 5.893621 0.979820 1.526280 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9509,-1.4879,-.3447;-.8092,-.4856,-1.3325;-2.0436,-2.3006,-.645;.2409,-2.2442,-.289;-1.1621,-.8853,1.001;-1.9976,-.306,1.0696;-.3606,-.3197,1.3892;3.0847,-.7314,.7481;2.1274,.7197,-1.5677;.6432,.5274,1.9866;.671,1.3516,1.4474;.5887,2.7003,.3233;1.1159,2.3811,-.4499;1.5442,.1301,1.9211;.9597,3.5558,.5724;3.1507,-.5404,1.7081;3.2093,-1.405,2.1335;1.8697,1.6315,-1.8244;1.1584,1.516,-2.4672;-3.1589,.7412,1.1377;-2.8289,1.3469,.4301;-3.9812,.3651,.7979;2.6081,-.9092,-.9759;1.7971,-1.4371,-.8758;3.1809,-1.4146,-1.5669;-1.8841,2.1329,-.8378;-1.5755,1.2972,-1.222;-1.0853,2.4765,-.3863; 0.6023408 0.4791314 0.3912105 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.43D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.98061314e+00 7.01814690e-01 -9.75303020e-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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001914232 0.001937739 0.007038631 -0.003495580 0.007212038 -0.004439202 -0.002910991 -0.010137907 -0.002055371 0.009332769 0.003176206 0.000487953 -0.000954935 -0.000028084 0.001045865 0.004258648 0.000194987 -0.001351319 -0.000626601 -0.003780359 -0.002784327 0.000372795 0.000170461 -0.003299526 0.003070301 -0.001021942 0.001341739 0.000193368 0.002247588 0.002163965 -0.000592817 0.000385726 -0.000425322 -0.000987347 -0.001182034 0.000736295 0.000235901 0.000318251 -0.000249847 -0.000641686 0.000045695 0.000393233 -0.001098162 0.002250826 0.000782770 -0.000435590 0.001958048 0.001585648 0.002234766 -0.001675958 0.002149492 -0.000554936 0.002573181 -0.000304782 -0.001270856 -0.001624805 -0.002622954 -0.001990390 -0.000035829 0.001667594 -0.000411772 0.000580610 -0.000273702 -0.001081094 -0.002423250 -0.000257019 -0.001360815 0.002280051 0.001048628 -0.002088402 -0.005353284 0.000124139 0.002572146 0.000857916 -0.001585703 -0.002287612 0.000380424 0.000209603 0.000679743 -0.001130013 -0.002212065 0.001753381 0.001823717 0.001085581 0.010137907 0.002593138 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558401592279 -936.558421098779 -0.000019506500 -936.558421202998 -0.000000104219 -936.558421253500 -0.000000050502 -936.558421257029 -0.000000003529 -936.558421257149 -0.000000000121 -936.558421257160 -0.000000000010 -936.558421257 7 9.335161235613e+02 -4.113290180194e+03 1.296625781729e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT37664.200S Fri May 5 11:10:01 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.936460 -0.402767 -0.417932 -0.423057 -0.943508 0.553482 0.597127 0.401883 0.389298 -0.851968 0.417216 -0.774530 0.442612 0.478210 0.338536 -0.724211 0.316713 -0.673387 0.296559 -0.764995 0.437794 0.326290 -0.641748 0.316817 0.345683 -0.653198 0.292917 0.383704 -0.00000 -24.65753 -24.65272 -24.64940 -19.16229 -19.14227 -19.13510 -19.13139 -19.12713 -19.12679 -19.12658 -19.12235 -6.87221 -1.21084 -1.16823 -1.16419 -1.06308 -1.03447 -1.02631 -1.02490 -1.01804 -1.00910 -1.00522 -1.00226 -0.59697 -0.57808 -0.55276 -0.54691 -0.54392 -0.53916 -0.53649 -0.53573 -0.53165 -0.52248 -0.51092 -0.50237 -0.44601 -0.43680 -0.43016 -0.42607 -0.42284 -0.41079 -0.40929 -0.40188 -0.40048 -0.39548 -0.38908 -0.37987 -0.37852 -0.37017 -0.33740 -0.33613 -0.33146 -0.32993 -0.32655 -0.32529 -0.32154 -0.00563 0.01724 0.02527 0.03055 0.05769 0.07162 0.07523 0.07634 0.09355 0.10659 0.11299 0.12329 0.13229 0.13286 0.13846 0.14078 0.14739 0.15891 0.16141 0.16689 0.17248 0.17959 0.18477 0.18642 0.19423 0.20099 0.20594 0.21487 0.22032 0.23096 0.23295 0.23511 0.24058 0.24452 0.24724 0.25611 0.25941 0.26509 0.26891 0.27662 0.27727 0.27868 0.28542 0.28789 0.29233 0.29616 0.30042 0.30582 0.31447 0.31855 0.32898 0.33263 0.34471 0.34900 0.35455 0.38278 0.38747 0.39745 0.40939 0.41756 0.43696 0.44250 0.46327 0.46965 0.48671 0.49656 0.51754 0.52190 0.53108 0.54250 0.54857 0.56072 0.56491 0.56848 0.57732 0.58467 0.59161 0.59791 0.60840 0.62003 0.62538 0.64393 0.66000 0.67004 0.67590 0.70724 0.71240 0.78308 0.92470 0.94242 0.96184 0.97122 0.97790 0.98425 0.99685 0.99960 1.00453 1.00990 1.02797 1.04148 1.04363 1.05005 1.05992 1.07134 1.08418 1.08949 1.10216 1.10715 1.11050 1.11702 1.12823 1.14696 1.16594 1.17726 1.21778 1.24388 1.24967 1.27079 1.27366 1.29505 1.30357 1.30755 1.31550 1.32356 1.32907 1.33264 1.34696 1.35791 1.37231 1.38025 1.38197 1.39385 1.39740 1.40969 1.42208 1.42579 1.45044 1.45801 1.46065 1.47903 1.48358 1.50408 1.51071 1.51717 1.53177 1.54295 1.57465 1.59771 1.60063 1.61380 1.62168 1.63506 1.64400 1.66716 1.67686 1.68518 1.71770 1.72612 1.73979 1.76549 1.78248 1.79629 1.84149 1.85383 1.88411 1.98204 2.00323 2.01246 2.01777 2.03286 2.03565 2.05007 2.07539 2.10729 2.19345 2.21645 2.24714 2.28060 2.29180 2.31039 2.32093 2.35034 2.36893 2.38183 2.40696 2.43071 2.43428 2.43924 2.57308 2.58790 2.62431 2.62920 2.65750 2.68470 2.70210 2.70804 2.71804 2.74397 2.76477 2.79978 2.81880 2.84701 2.86733 2.92170 3.07766 3.08095 3.09153 3.09590 3.10005 3.11327 3.11838 3.12804 3.13830 3.15630 3.16722 3.17543 3.18820 3.21990 3.23630 3.27961 3.29758 3.30217 3.32006 3.32283 3.33767 3.34558 3.36914 3.45816 3.61738 3.68116 3.69312 3.70063 3.72008 3.73434 3.74948 3.77305 3.79652 3.80415 3.81469 3.82213 3.83009 3.83544 3.88340 3.88568 3.89910 3.90717 3.92066 3.92594 3.93409 3.93712 3.94835 3.95812 3.96953 4.08459 4.23523 4.25225 4.39071 4.64448 4.65210 4.99266 5.00284 5.01420 5.02224 5.03422 5.04971 5.05825 5.10049 5.35114 5.37909 5.39802 5.39962 5.44658 5.45922 5.46550 5.56072 5.63746 5.65213 5.65462 5.66406 5.67166 5.68701 5.74008 5.79918 6.31866 6.33112 6.36085 6.40703 6.41813 6.45714 6.48652 6.62844 6.64055 14.55736 49.87295 49.87928 49.90826 49.91975 49.92670 49.93905 49.95150 49.97264 66.82755 66.83573 66.84838 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.967701 -0.424312 -0.398181 -0.425353 -0.899448 0.550648 0.588275 0.397515 0.394183 -0.833264 0.417145 -0.771982 0.424383 0.447316 0.349564 -0.722577 0.315169 -0.688959 0.301234 -0.731824 0.393154 0.327324 -0.656925 0.318457 0.346287 -0.635488 0.286372 0.363586 -0.00000 1.71863663e+00 3.98675918e-01 -6.34026212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3683 1.0133 -1.6115 4.7651 -69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931 6.0729 -1.5171 -4.5557 -11.2398 -5.4757 -0.2931 -29.0130 43.6607 -35.5450 62.3987 -50.1684 -11.5181 21.4269 -23.4640 23.0900 10.4637 -1513.4425 -1090.8581 -735.2903 -130.5064 -84.5154 18.3657 60.1918 6.2805 -27.7604 -503.7128 -436.4265 -313.6486 12.6294 8.9970 -48.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5584213 2.597E-9 1.616E-5 10.3469248,-6.5986087,-3.7483161,2.4838812,-2.3505172,-2.9995728 C01 [X(B1F3H16O8)] 0.9946697 1.4900288 -0.5523494 0.000014595 -0.000030333 -0.000024211 -0.000003906 -0.000010400 0.000024765 -0.000001753 0.000017796 0.000016093 -0.000018932 -0.000001268 0.000010001 -0.000020416 -0.000010961 -0.000000814 0.000016085 0.000017486 -0.000004709 0.000010460 0.000016245 0.000007822 0.000006707 -0.000003390 0.000031348 -0.000015734 0.000006150 0.000008691 -0.000018875 -0.000011824 0.000019408 -0.000014200 0.000025539 -0.000018068 -0.000018250 -0.000011066 -0.000032093 0.000039092 0.000008556 -0.000010093 0.000019659 0.000001324 -0.000001489 0.000010644 -0.000001354 0.000007092 0.000012563 0.000011098 -0.000020091 -0.000009123 -0.000007249 0.000008545 0.000005643 -0.000017102 -0.000023925 0.000012608 0.000002370 -0.000003183 -0.000005012 -0.000009175 -0.000018305 0.000007480 0.000001167 -0.000017027 -0.000013787 0.000012250 0.000008479 -0.000037587 -0.000030912 0.000000637 0.000014007 0.000007808 0.000010181 0.000012384 -0.000002069 0.000009647 -0.000037502 0.000026261 0.000010021 0.000029608 -0.000018121 0.000002866 0.000003543 0.000011174 -0.000001591 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3377,-1.6995,-.3837;-.2192,-.8361,-1.3557;.1076,-3.028,-.7398;1.7218,-1.4366,-.2805;-.2656,-1.4551,.9561;-1.2724,-1.6077,.9918;-.0805,-.5092,1.3849;2.7263,1.5727,.8967;1.0981,2.0601,-1.4478;.0532,.7725,2.0341;-.4767,1.4117,1.5037;-1.4304,2.3791,.3884;-.807,2.5362,-.3629;.983,1.1023,2.0061;-1.7535,3.2468,.6611;2.6173,1.7214,1.8603;3.241,1.1161,2.2806;.2926,2.5572,-1.7082;-.1284,2.0101,-2.3834;-2.8371,-1.6425,1.0161;-2.9928,-.9493,.3293;-3.1684,-2.4665,.6364;2.5481,1.181,-.8486;2.3171,.2378,-.7896;3.3274,1.2269,-1.4172;-2.8095,.3166,-.888;-2.0017,-.0665,-1.2649;-2.4759,1.0968,-.398; Gaussian 16 GINC-CIBELES2-123 LAMSABHI Optimization 8h2O-BF3/ CONF36 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3377,-1.6995,-.3837;-.2192,-.8361,-1.3557;.1076,-3.028,-.7398;1.7218,-1.4366,-.2805;-.2656,-1.4551,.9562;-1.2724,-1.6077,.9918;-.0805,-.5092,1.3849;2.7263,1.5727,.8967;1.0981,2.0601,-1.4478;.0532,.7725,2.0341;-.4767,1.4117,1.5037;-1.4304,2.3791,.3884;-.807,2.5362,-.3629;.983,1.1023,2.0061;-1.7535,3.2468,.6611;2.6173,1.7214,1.8603;3.241,1.1161,2.2806;.2926,2.5572,-1.7082;-.1284,2.0101,-2.3834;-2.8371,-1.6425,1.0161;-2.9928,-.9493,.3293;-3.1684,-2.4665,.6364;2.5481,1.181,-.8486;2.3171,.2378,-.7896;3.3274,1.2269,-1.4172;-2.8095,.3166,-.888;-2.0017,-.0665,-1.2649;-2.4759,1.0968,-.398; Optimization 8h2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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/8H2O/8h2O-BF3/water/CONF36/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 1 1 1 1 5 5 6 7 8 8 9 9 10 10 11 12 12 12 13 14 16 18 20 20 21 23 23 26 26 2 3 4 5 6 7 20 10 16 23 18 23 11 14 12 13 15 28 18 16 17 19 21 22 26 24 25 27 28 1.4144 1.3945 1.4126 1.4895 1.019 1.0549 1.5652 1.443 0.9811 1.7975 0.9817 1.7985 0.9852 0.9869 1.7577 0.9888 0.9652 1.8319 1.7376 1.7537 0.9654 0.9657 0.9881 0.9659 1.7658 0.9728 0.9658 0.9702 0.9798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 11 11 11 13 13 15 8 8 14 9 9 13 6 6 21 8 8 8 9 9 24 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 28 15 28 28 14 17 17 13 19 19 21 22 22 9 24 25 24 25 25 27 28 28 109.941 108.8098 111.009 110.952 108.6155 107.4936 114.0224 116.2083 107.0607 106.5105 111.7944 105.9447 103.1455 119.8124 101.35 106.4345 98.3302 124.0194 97.5653 105.1233 110.1519 107.9235 104.8501 104.9875 97.5345 110.8423 105.7354 107.2718 100.1339 118.7743 107.6128 115.5409 105.8656 94.0775 105.1558 103.0186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 16 18 10 12 10 20 12 5 5 16 18 10 12 10 20 12 6 7 8 9 11 13 14 21 28 6 7 8 9 11 13 14 21 28 20 10 23 23 12 18 16 26 26 20 10 23 23 12 18 16 26 26 12 9 5 1 1 1 4 1 1 12 9 5 1 1 1 4 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.6488 168.7321 179.7353 172.1476 171.8058 178.8577 165.9115 166.449 179.9842 175.8382 174.1586 184.4572 179.1974 177.8915 176.8281 185.3016 186.371 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 11 11 15 15 28 28 11 11 13 13 15 15 14 14 14 17 17 17 13 13 13 19 19 19 6 6 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 5 5 5 5 5 5 10 10 10 10 20 20 20 20 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 26 26 26 26 26 26 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 6 7 6 7 6 7 11 14 11 14 21 22 21 22 13 15 28 13 15 28 8 17 8 17 9 19 9 19 9 19 21 27 21 27 21 27 9 24 25 9 24 25 8 24 25 8 24 25 27 28 27 28 60.52 -64.748 -60.4685 174.2635 179.4131 54.1451 69.5156 -46.6919 -58.7256 -174.9331 -57.7978 51.7883 69.4839 179.07 -78.9218 162.4001 21.6669 38.5168 -80.1612 139.1056 48.9016 -60.1022 -65.5586 -174.5625 -0.0355 109.9866 128.1442 -121.8337 -102.443 7.5791 31.0866 -64.073 135.1733 40.0137 -109.302 155.5384 55.4855 -55.0762 -169.8975 166.5876 56.0259 -58.7954 -34.9619 71.4981 -169.6091 -146.3515 -39.8915 79.0013 33.8767 -69.4388 -77.5548 179.1297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00101 0.00153 0.00164 0.00185 0.00239 0.00263 0.00338 0.00391 0.00455 0.00480 0.00541 0.00588 0.00633 0.00692 0.00746 0.00801 0.00853 0.00916 0.00985 0.01069 0.01151 0.01207 0.01263 0.01354 0.01429 0.01485 0.01511 0.01539 0.01636 0.01688 0.01748 0.01899 0.01981 0.02089 0.02285 0.02363 0.02674 0.03029 0.03386 0.03661 0.04159 0.04503 0.05190 0.05601 0.05757 0.05809 0.06249 0.06490 0.06865 0.07689 0.09239 0.09967 0.14537 0.15130 0.19104 0.22142 0.27957 0.28557 0.29724 0.34719 0.37377 0.39437 0.41844 0.42791 0.43556 0.44784 0.46118 0.46525 0.46569 0.48638 0.50227 0.52428 0.52520 0.52527 0.52642 0.52650 0.63636 Angle between quadratic step and forces= 70.69 degrees. 1 2 3 0.00295079 0.00000635 0.00000000 0.00000462 0.00000153 0.00000153 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 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 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 2.67276 2.63524 2.66940 2.81483 1.92564 1.99350 2.95782 2.72684 1.85394 3.39680 1.85507 3.39867 1.86179 1.86504 3.32150 1.86856 1.82393 3.46175 3.28366 3.31408 1.82427 1.82482 1.86727 1.82528 3.33687 1.83841 1.82511 1.83334 1.85159 1.91883 1.89909 1.93747 1.93648 1.89570 1.87612 1.99007 2.02822 1.86856 1.85896 1.95118 1.84908 1.80023 2.09112 1.76889 1.85763 1.71619 2.16455 1.70284 1.83475 1.92251 1.88362 1.82998 1.83238 1.70230 1.93456 1.84543 1.87225 1.74767 2.07300 1.87820 2.01657 1.84770 1.64196 1.83532 1.79801 3.01203 3.20528 2.94493 3.13697 3.00454 2.99858 3.12166 2.89570 2.90508 3.14132 3.06895 3.03964 3.21939 3.12758 3.10479 3.08623 3.23412 3.25279 1.05627 -1.13007 -1.05538 3.04147 3.13135 0.94501 1.21328 -0.81493 -1.02495 -3.05316 -1.00876 0.90388 1.21272 3.12536 -1.37745 2.83442 0.37816 0.67225 -1.39908 2.42785 0.85349 -1.04898 -1.14421 -3.04669 -0.00062 1.91963 2.23654 -2.12640 -1.78797 0.13228 0.54256 -1.11828 2.35922 0.69837 -1.90768 2.71466 0.96840 -0.96126 -2.96527 2.90750 0.97784 -1.02617 -0.61020 1.24788 -2.96024 -2.55431 -0.69624 1.37883 0.59126 -1.21193 -1.35359 3.12640 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00011 -0.00006 0.00006 -0.00020 0.00028 0.00068 -0.00056 -0.00006 0.00098 0.00000 -0.00044 0.00018 -0.00000 -0.00101 0.00008 -0.00000 -0.00034 -0.00052 0.00092 0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00008 -0.00001 0.00007 0.00010 -0.00024 0.00003 0.00008 -0.00005 -0.00041 -0.00016 -0.00004 0.00030 0.00002 0.00020 0.00179 -0.00371 -0.00088 0.00011 0.00115 0.00256 -0.00218 -0.00004 -0.00180 -0.00384 0.00014 0.00094 0.00009 0.00099 0.00010 0.00640 -0.00097 -0.00349 0.00017 -0.00192 -0.00014 -0.00136 0.00164 -0.00013 -0.00001 -0.00010 -0.00042 0.00026 0.00131 -0.00029 -0.00048 0.00020 -0.00118 -0.00006 -0.00016 -0.00090 0.00084 -0.00148 -0.00028 0.00014 -0.00001 0.00113 -0.00073 -0.00015 -0.00072 -0.00014 -0.00077 -0.00019 -0.00318 -0.00366 -0.00239 -0.00287 -0.00093 -0.00057 -0.00147 -0.00111 0.00136 0.00164 0.00285 0.00216 0.00244 0.00365 0.00384 0.00540 0.00341 0.00498 -0.00251 -0.00341 -0.00568 -0.00658 -0.00201 -0.00291 -0.00191 -0.00033 -0.00008 0.00151 0.00220 0.00378 -0.00166 -0.00305 -0.00075 -0.00454 -0.00593 -0.00363 0.00217 0.00378 0.00271 0.00272 0.00434 0.00327 0.00046 0.00082 -0.00069 -0.00034 -0.00004 -0.00011 -0.00006 0.00006 -0.00020 0.00028 0.00068 -0.00056 -0.00006 0.00098 0.00000 -0.00044 0.00018 -0.00001 -0.00101 0.00008 -0.00000 -0.00034 -0.00052 0.00092 0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00008 -0.00001 0.00007 0.00010 -0.00024 0.00003 0.00008 -0.00005 -0.00041 -0.00016 -0.00004 0.00030 0.00001 0.00020 0.00179 -0.00370 -0.00088 0.00011 0.00115 0.00255 -0.00218 -0.00004 -0.00180 -0.00384 0.00014 0.00094 0.00009 0.00099 0.00010 0.00640 -0.00097 -0.00349 0.00017 -0.00192 -0.00014 -0.00136 0.00164 -0.00013 -0.00001 -0.00011 -0.00042 0.00026 0.00131 -0.00029 -0.00048 0.00020 -0.00118 -0.00007 -0.00016 -0.00089 0.00084 -0.00148 -0.00028 0.00013 -0.00001 0.00113 -0.00073 -0.00015 -0.00072 -0.00014 -0.00077 -0.00019 -0.00318 -0.00366 -0.00239 -0.00286 -0.00093 -0.00057 -0.00147 -0.00111 0.00136 0.00165 0.00285 0.00216 0.00244 0.00365 0.00384 0.00540 0.00341 0.00497 -0.00251 -0.00341 -0.00568 -0.00658 -0.00201 -0.00291 -0.00191 -0.00033 -0.00008 0.00151 0.00220 0.00379 -0.00166 -0.00305 -0.00075 -0.00454 -0.00593 -0.00363 0.00217 0.00379 0.00271 0.00272 0.00434 0.00327 0.00046 0.00082 -0.00069 -0.00033 2.67272 2.63513 2.66934 2.81489 1.92544 1.99378 2.95850 2.72627 1.85389 3.39778 1.85507 3.39823 1.86197 1.86504 3.32049 1.86865 1.82393 3.46141 3.28314 3.31501 1.82428 1.82480 1.86724 1.82526 3.33689 1.83839 1.82513 1.83342 1.85158 1.91890 1.89919 1.93723 1.93650 1.89577 1.87607 1.98965 2.02806 1.86852 1.85926 1.95120 1.84928 1.80202 2.08742 1.76801 1.85774 1.71734 2.16710 1.70065 1.83470 1.92072 1.87978 1.83012 1.83332 1.70239 1.93555 1.84553 1.87865 1.74669 2.06951 1.87837 2.01465 1.84756 1.64060 1.83696 1.79788 3.01202 3.20517 2.94451 3.13723 3.00585 2.99829 3.12118 2.89590 2.90390 3.14125 3.06880 3.03875 3.22023 3.12611 3.10452 3.08637 3.23411 3.25392 1.05554 -1.13022 -1.05610 3.04133 3.13058 0.94482 1.21009 -0.81858 -1.02734 -3.05602 -1.00969 0.90330 1.21125 3.12425 -1.37608 2.83606 0.38101 0.67440 -1.39663 2.43150 0.85733 -1.04358 -1.14080 -3.04172 -0.00313 1.91621 2.23086 -2.13298 -1.78998 0.12937 0.54065 -1.11861 2.35914 0.69988 -1.90548 2.71845 0.96675 -0.96431 -2.96602 2.90297 0.97191 -1.02980 -0.60803 1.25166 -2.95752 -2.55159 -0.69190 1.38210 0.59172 -1.21111 -1.35428 3.12607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.011050 0.002951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.718151e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 946.6077112682 28 28 28 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) -0.0297243734 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.414363 0.000000 1.394508 2.300091 0.000000 1.412587 2.298735 2.312757 0.000000 1.489542 2.393691 2.342973 2.340753 0.000000 2.119652 2.686095 2.630678 3.257818 1.019005 0.000000 2.172441 2.763475 3.300627 2.623313 1.054915 1.667925 0.000000 4.248753 4.421710 5.540920 3.383910 4.257039 5.110160 3.528541 0.000000 3.980572 3.183020 5.231681 3.738802 4.471579 5.002332 4.001795 2.895741 0.000000 3.469505 3.761959 4.705487 3.608587 2.495206 2.917043 1.442979 3.013199 3.856556 0.000000 3.728891 3.646153 5.008515 4.016140 2.926234 3.164116 1.964912 3.263984 3.407551 0.985216 0.000000 4.511917 3.853074 5.733683 4.994365 4.047297 4.035285 3.340335 4.264624 3.141101 2.736896 1.757661 0.000000 4.387690 3.564178 5.651425 4.710075 4.238342 4.384449 3.585673 3.872855 2.243420 3.097724 2.204000 0.988801 0.000000 3.738619 4.062513 5.036408 3.495755 3.033410 3.668744 2.028233 2.119227 3.586074 0.986937 1.574459 3.173631 3.297306 0.000000 5.470853 4.805306 6.693194 5.907495 4.940529 4.889412 4.174969 4.788200 3.739929 3.357266 2.389097 0.965182 1.565032 3.727800 0.000000 4.683413 4.992905 5.967877 3.918917 4.383909 5.193000 3.532654 0.981065 3.656001 2.739582 3.129898 4.357014 4.163234 1.753738 4.782204 0.000000 4.843043 5.385790 6.009537 3.922213 4.545472 5.426892 3.804738 1.545510 4.402750 3.215710 3.809496 5.195938 5.038930 2.274651 5.666368 0.965365 0.000000 4.458221 3.449730 5.671503 4.475645 4.848584 5.204355 4.371398 3.698294 0.981659 4.152933 3.495705 2.719575 1.737638 4.048352 3.205549 4.340148 5.165269 0.000000 4.239952 3.027417 5.304626 4.441308 4.814456 5.078281 4.533124 4.370302 1.543385 4.591152 3.948241 3.084503 2.195390 4.618103 3.665950 5.062732 5.822787 0.965653 0.000000 3.470123 3.623305 3.697859 4.744117 2.579039 1.565212 3.003210 6.426721 5.938415 3.901595 3.890619 4.306484 4.846022 4.806964 5.020428 6.463662 6.793516 5.903688 5.677533 0.000000 3.487561 3.247186 3.882826 4.778723 2.843668 1.957513 3.128814 6.276149 5.380444 3.892177 3.644708 3.677330 4.171969 4.777803 4.387797 6.399199 6.850786 5.219229 4.931647 0.988116 0.000000 3.731185 3.914593 3.597476 5.080887 3.090601 2.111553 3.731860 7.150566 6.560219 4.777434 4.799759 5.153833 5.621534 5.643285 5.885896 7.246470 7.524577 6.535516 6.196808 0.965897 1.557883 0.000000 3.660530 3.461832 4.866568 2.803146 4.257117 5.075487 3.841197 1.797509 1.798498 3.834220 3.838730 4.335254 3.650935 3.256508 5.005065 2.763076 3.205608 2.778528 3.194831 6.359990 6.052035 6.941790 0.000000 2.799298 2.811903 3.943323 1.848638 3.547373 4.411819 3.321879 2.189251 2.289071 3.658463 3.800297 4.473989 3.901852 3.216038 5.265743 3.051695 3.324317 3.212740 3.414893 5.775947 5.554801 6.279955 0.972843 0.000000 4.309353 4.103489 5.378657 3.311300 5.073037 5.915834 4.741287 2.415604 2.380170 4.778977 4.799706 5.217751 4.463106 4.151017 5.849382 3.389808 3.700507 3.326320 3.672815 7.221868 6.908758 7.749489 0.965805 1.546909 0.000000 3.771457 2.873454 4.440484 4.896453 3.607157 3.098249 3.646324 5.950426 4.315283 4.116007 3.515825 2.790120 3.035140 4.834871 3.478555 6.243137 6.876584 3.913512 3.505995 2.732105 1.765798 3.193495 5.427030 5.128116 6.226563 0.000000 2.986018 1.943667 3.673648 4.087893 3.142543 2.828382 3.302810 5.450991 3.763541 3.976150 3.489306 3.006722 3.002447 4.579703 3.840342 5.856505 6.438547 3.513398 3.012051 2.895559 2.074338 3.276592 4.736111 4.355539 5.485966 0.970161 0.000000 3.966904 3.121855 4.879119 4.904402 3.637593 3.270229 3.390654 5.382010 3.847507 3.523771 2.777135 1.831877 2.204167 4.212378 2.503149 5.606389 6.313379 3.393226 3.207281 3.103846 2.232213 3.774491 5.044945 4.885125 5.893621 0.979820 1.526280 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9509,-1.4879,-.3447;-.8092,-.4856,-1.3325;-2.0436,-2.3006,-.645;.2409,-2.2442,-.289;-1.1621,-.8853,1.001;-1.9976,-.306,1.0696;-.3606,-.3197,1.3892;3.0847,-.7314,.7481;2.1274,.7197,-1.5677;.6432,.5274,1.9866;.671,1.3516,1.4474;.5887,2.7003,.3233;1.1159,2.3811,-.4499;1.5442,.1301,1.9211;.9597,3.5558,.5724;3.1507,-.5404,1.7081;3.2093,-1.405,2.1335;1.8697,1.6315,-1.8244;1.1584,1.516,-2.4672;-3.1589,.7412,1.1377;-2.8289,1.3469,.4301;-3.9812,.3651,.7979;2.6081,-.9092,-.9759;1.7971,-1.4371,-.8758;3.1809,-1.4146,-1.5669;-1.8841,2.1329,-.8378;-1.5755,1.2972,-1.222;-1.0853,2.4765,-.3863; 0.6023408 0.4791314 0.3912105 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= 360 RedAO= T EigKep= 1.43D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558421257148 -936.558421257 1 9.335161317455e+02 -4.113290188436e+03 1.296625781786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 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= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.98D+01 9.25D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.79D+00 1.21D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.25D-02 1.73D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.03D-05 8.45D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.52D-07 2.86D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.95D-10 1.13D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.75D-13 3.77D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.14D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.332 -1.260 104.738 0.613 -0.191 101.263 101.360 -0.513 99.381 0.907 -0.037 94.806 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7688.600S Fri May 5 11:26:03 2023 -24.65753 -24.65272 -24.64940 -19.16229 -19.14227 -19.13510 -19.13139 -19.12713 -19.12679 -19.12658 -19.12235 -6.87221 -1.21084 -1.16823 -1.16419 -1.06308 -1.03447 -1.02631 -1.02490 -1.01804 -1.00910 -1.00522 -1.00226 -0.59697 -0.57808 -0.55276 -0.54691 -0.54392 -0.53916 -0.53649 -0.53573 -0.53165 -0.52248 -0.51092 -0.50237 -0.44601 -0.43680 -0.43016 -0.42607 -0.42284 -0.41079 -0.40929 -0.40188 -0.40048 -0.39548 -0.38908 -0.37987 -0.37852 -0.37017 -0.33740 -0.33613 -0.33146 -0.32993 -0.32655 -0.32529 -0.32154 -0.00563 0.01724 0.02527 0.03055 0.05769 0.07162 0.07523 0.07634 0.09355 0.10659 0.11299 0.12329 0.13229 0.13286 0.13846 0.14078 0.14739 0.15891 0.16141 0.16689 0.17248 0.17959 0.18477 0.18642 0.19423 0.20099 0.20594 0.21487 0.22032 0.23096 0.23295 0.23511 0.24058 0.24452 0.24724 0.25611 0.25941 0.26509 0.26891 0.27662 0.27727 0.27868 0.28542 0.28789 0.29233 0.29616 0.30042 0.30582 0.31447 0.31855 0.32898 0.33263 0.34471 0.34900 0.35455 0.38278 0.38747 0.39745 0.40939 0.41756 0.43696 0.44250 0.46327 0.46965 0.48671 0.49656 0.51754 0.52190 0.53108 0.54250 0.54857 0.56072 0.56491 0.56848 0.57732 0.58467 0.59161 0.59791 0.60840 0.62003 0.62538 0.64393 0.66000 0.67004 0.67590 0.70724 0.71240 0.78308 0.92470 0.94242 0.96184 0.97122 0.97790 0.98425 0.99685 0.99960 1.00453 1.00990 1.02797 1.04148 1.04363 1.05005 1.05991 1.07134 1.08418 1.08949 1.10216 1.10715 1.11050 1.11702 1.12823 1.14696 1.16594 1.17726 1.21778 1.24388 1.24967 1.27079 1.27366 1.29505 1.30357 1.30755 1.31550 1.32356 1.32907 1.33264 1.34696 1.35791 1.37231 1.38025 1.38197 1.39385 1.39740 1.40969 1.42208 1.42579 1.45044 1.45801 1.46065 1.47903 1.48358 1.50408 1.51071 1.51717 1.53177 1.54295 1.57465 1.59771 1.60063 1.61380 1.62168 1.63506 1.64400 1.66716 1.67686 1.68518 1.71770 1.72612 1.73979 1.76549 1.78248 1.79629 1.84149 1.85383 1.88411 1.98204 2.00323 2.01246 2.01777 2.03286 2.03565 2.05007 2.07539 2.10729 2.19345 2.21645 2.24714 2.28060 2.29180 2.31039 2.32093 2.35034 2.36893 2.38183 2.40696 2.43071 2.43428 2.43924 2.57308 2.58790 2.62431 2.62920 2.65750 2.68470 2.70210 2.70804 2.71804 2.74397 2.76477 2.79978 2.81880 2.84701 2.86733 2.92170 3.07766 3.08095 3.09153 3.09590 3.10005 3.11327 3.11838 3.12804 3.13830 3.15630 3.16722 3.17543 3.18820 3.21990 3.23630 3.27961 3.29758 3.30217 3.32006 3.32283 3.33767 3.34558 3.36914 3.45816 3.61738 3.68116 3.69312 3.70063 3.72008 3.73434 3.74948 3.77305 3.79652 3.80415 3.81469 3.82213 3.83009 3.83544 3.88340 3.88568 3.89910 3.90717 3.92066 3.92594 3.93409 3.93712 3.94835 3.95812 3.96953 4.08459 4.23523 4.25225 4.39071 4.64448 4.65210 4.99266 5.00284 5.01420 5.02224 5.03422 5.04971 5.05825 5.10049 5.35114 5.37909 5.39802 5.39962 5.44658 5.45922 5.46550 5.56072 5.63746 5.65213 5.65462 5.66406 5.67166 5.68701 5.74008 5.79918 6.31866 6.33112 6.36085 6.40703 6.41813 6.45714 6.48652 6.62844 6.64055 14.55736 49.87295 49.87928 49.90826 49.91975 49.92670 49.93905 49.95150 49.97264 66.82755 66.83573 66.84838 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.967702 -0.424312 -0.398181 -0.425353 -0.899448 0.550648 0.588275 0.397515 0.394183 -0.833264 0.417145 -0.771982 0.424383 0.447316 0.349564 -0.722577 0.315169 -0.688959 0.301234 -0.731824 0.393154 0.327324 -0.656925 0.318457 0.346287 -0.635488 0.286372 0.363586 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.967702 -0.424312 -0.398181 -0.425353 0.239475 0.031198 0.001965 -0.009893 0.006458 -0.011346 0.007819 0.014470 -0.00000 1.71863672e+00 3.98675890e-01 -6.34026207e-01 1.08331606e+02 -1.25993372e+00 1.04737745e+02 6.12807013e-01 -1.91478305e-01 1.01262540e+02 -13.8534 -1.9017 -0.0003 0.0005 0.0010 13.0070 36.1831 37.9571 44.7802 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.3571 37.1769 44.5842 51.0929 56.6514 62.4817 73.6006 78.7385 100.6890 104.0856 131.7604 150.9072 167.7811 185.9613 199.6961 213.0632 223.3844 231.5671 240.5301 254.1331 267.7143 274.1231 288.4366 300.5720 308.2106 320.8592 352.2948 358.4176 383.3045 392.8746 417.3800 425.0458 438.2649 488.5538 494.1263 501.4109 509.8275 541.0036 550.8475 643.6860 667.8858 709.9900 718.4289 742.1342 778.2114 819.8588 841.8298 883.3918 945.1827 976.6149 1022.1879 1067.1477 1211.3182 1292.9860 1584.9125 1596.4488 1612.1083 1617.2614 1620.5686 1655.2371 1655.8378 1732.3741 2112.3895 2745.1033 3302.3714 3340.1597 3349.2467 3402.4025 3461.4326 3488.1898 3521.1847 3669.9268 3735.5800 3819.6023 3823.8654 3827.9507 3828.8898 3831.1147 6.8630 6.7133 9.9776 6.4487 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3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3377,-1.6995,-.3837;-.2192,-.8361,-1.3557;.1076,-3.028,-.7398;1.7218,-1.4366,-.2805;-.2656,-1.4551,.9562;-1.2724,-1.6077,.9918;-.0805,-.5092,1.3849;2.7263,1.5727,.8967;1.0981,2.0601,-1.4478;.0532,.7725,2.0341;-.4767,1.4117,1.5037;-1.4304,2.3791,.3884;-.807,2.5362,-.3629;.983,1.1023,2.0061;-1.7535,3.2468,.6611;2.6173,1.7214,1.8603;3.241,1.1161,2.2806;.2926,2.5572,-1.7082;-.1284,2.0101,-2.3834;-2.8371,-1.6425,1.0161;-2.9928,-.9493,.3293;-3.1684,-2.4665,.6364;2.5481,1.181,-.8486;2.3171,.2378,-.7896;3.3274,1.2269,-1.4172;-2.8095,.3166,-.888;-2.0017,-.0665,-1.2649;-2.4759,1.0968,-.398; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 372 A 360 A 360 560 372 56 56 946.6077112682 28 28 28 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) -0.0297243734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414363 0.000000 1.394508 2.300091 0.000000 1.412587 2.298735 2.312757 0.000000 1.489542 2.393691 2.342973 2.340753 0.000000 2.119652 2.686095 2.630678 3.257818 1.019005 0.000000 2.172441 2.763475 3.300627 2.623313 1.054915 1.667925 0.000000 4.248753 4.421710 5.540920 3.383910 4.257039 5.110160 3.528541 0.000000 3.980572 3.183020 5.231681 3.738802 4.471579 5.002332 4.001795 2.895741 0.000000 3.469505 3.761959 4.705487 3.608587 2.495206 2.917043 1.442979 3.013199 3.856556 0.000000 3.728891 3.646153 5.008515 4.016140 2.926234 3.164116 1.964912 3.263984 3.407551 0.985216 0.000000 4.511917 3.853074 5.733683 4.994365 4.047297 4.035285 3.340335 4.264624 3.141101 2.736896 1.757661 0.000000 4.387690 3.564178 5.651425 4.710075 4.238342 4.384449 3.585673 3.872855 2.243420 3.097724 2.204000 0.988801 0.000000 3.738619 4.062513 5.036408 3.495755 3.033410 3.668744 2.028233 2.119227 3.586074 0.986937 1.574459 3.173631 3.297306 0.000000 5.470853 4.805306 6.693194 5.907495 4.940529 4.889412 4.174969 4.788200 3.739929 3.357266 2.389097 0.965182 1.565032 3.727800 0.000000 4.683413 4.992905 5.967877 3.918917 4.383909 5.193000 3.532654 0.981065 3.656001 2.739582 3.129898 4.357014 4.163234 1.753738 4.782204 0.000000 4.843043 5.385790 6.009537 3.922213 4.545472 5.426892 3.804738 1.545510 4.402750 3.215710 3.809496 5.195938 5.038930 2.274651 5.666368 0.965365 0.000000 4.458221 3.449730 5.671503 4.475645 4.848584 5.204355 4.371398 3.698294 0.981659 4.152933 3.495705 2.719575 1.737638 4.048352 3.205549 4.340148 5.165269 0.000000 4.239952 3.027417 5.304626 4.441308 4.814456 5.078281 4.533124 4.370302 1.543385 4.591152 3.948241 3.084503 2.195390 4.618103 3.665950 5.062732 5.822787 0.965653 0.000000 3.470123 3.623305 3.697859 4.744117 2.579039 1.565212 3.003210 6.426721 5.938415 3.901595 3.890619 4.306484 4.846022 4.806964 5.020428 6.463662 6.793516 5.903688 5.677533 0.000000 3.487561 3.247186 3.882826 4.778723 2.843668 1.957513 3.128814 6.276149 5.380444 3.892177 3.644708 3.677330 4.171969 4.777803 4.387797 6.399199 6.850786 5.219229 4.931647 0.988116 0.000000 3.731185 3.914593 3.597476 5.080887 3.090601 2.111553 3.731860 7.150566 6.560219 4.777434 4.799759 5.153833 5.621534 5.643285 5.885896 7.246470 7.524577 6.535516 6.196808 0.965897 1.557883 0.000000 3.660530 3.461832 4.866568 2.803146 4.257117 5.075487 3.841197 1.797509 1.798498 3.834220 3.838730 4.335254 3.650935 3.256508 5.005065 2.763076 3.205608 2.778528 3.194831 6.359990 6.052035 6.941790 0.000000 2.799298 2.811903 3.943323 1.848638 3.547373 4.411819 3.321879 2.189251 2.289071 3.658463 3.800297 4.473989 3.901852 3.216038 5.265743 3.051695 3.324317 3.212740 3.414893 5.775947 5.554801 6.279955 0.972843 0.000000 4.309353 4.103489 5.378657 3.311300 5.073037 5.915834 4.741287 2.415604 2.380170 4.778977 4.799706 5.217751 4.463106 4.151017 5.849382 3.389808 3.700507 3.326320 3.672815 7.221868 6.908758 7.749489 0.965805 1.546909 0.000000 3.771457 2.873454 4.440484 4.896453 3.607157 3.098249 3.646324 5.950426 4.315283 4.116007 3.515825 2.790120 3.035140 4.834871 3.478555 6.243137 6.876584 3.913512 3.505995 2.732105 1.765798 3.193495 5.427030 5.128116 6.226563 0.000000 2.986018 1.943667 3.673648 4.087893 3.142543 2.828382 3.302810 5.450991 3.763541 3.976150 3.489306 3.006722 3.002447 4.579703 3.840342 5.856505 6.438547 3.513398 3.012051 2.895559 2.074338 3.276592 4.736111 4.355539 5.485966 0.970161 0.000000 3.966904 3.121855 4.879119 4.904402 3.637593 3.270229 3.390654 5.382010 3.847507 3.523771 2.777135 1.831877 2.204167 4.212378 2.503149 5.606389 6.313379 3.393226 3.207281 3.103846 2.232213 3.774491 5.044945 4.885125 5.893621 0.979820 1.526280 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9509,-1.4879,-.3447;-.8092,-.4856,-1.3325;-2.0436,-2.3006,-.645;.2409,-2.2442,-.289;-1.1621,-.8853,1.001;-1.9976,-.306,1.0696;-.3606,-.3197,1.3892;3.0847,-.7314,.7481;2.1274,.7197,-1.5677;.6432,.5274,1.9866;.671,1.3516,1.4474;.5887,2.7003,.3233;1.1159,2.3811,-.4499;1.5442,.1301,1.9211;.9597,3.5558,.5724;3.1507,-.5404,1.7081;3.2093,-1.405,2.1335;1.8697,1.6315,-1.8244;1.1584,1.516,-2.4672;-3.1589,.7412,1.1377;-2.8289,1.3469,.4301;-3.9812,.3651,.7979;2.6081,-.9092,-.9759;1.7971,-1.4371,-.8758;3.1809,-1.4146,-1.5669;-1.8841,2.1329,-.8378;-1.5755,1.2972,-1.222;-1.0853,2.4765,-.3863; 0.6023408 0.4791314 0.3912105 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= 360 RedAO= T EigKep= 1.43D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558421257146 -936.558421257 1 9.335161205254e+02 -4.113290184777e+03 1.296625789348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT108.800S Fri May 5 11:26:18 2023 -24.65753 -24.65272 -24.64940 -19.16229 -19.14227 -19.13510 -19.13139 -19.12713 -19.12679 -19.12658 -19.12235 -6.87221 -1.21084 -1.16823 -1.16419 -1.06308 -1.03447 -1.02631 -1.02490 -1.01803 -1.00910 -1.00522 -1.00226 -0.59697 -0.57808 -0.55276 -0.54691 -0.54392 -0.53916 -0.53649 -0.53573 -0.53165 -0.52248 -0.51092 -0.50237 -0.44601 -0.43680 -0.43016 -0.42607 -0.42284 -0.41079 -0.40929 -0.40188 -0.40048 -0.39548 -0.38908 -0.37987 -0.37852 -0.37017 -0.33740 -0.33613 -0.33146 -0.32993 -0.32655 -0.32529 -0.32154 -0.00563 0.01724 0.02527 0.03055 0.05769 0.07162 0.07523 0.07634 0.09355 0.10659 0.11299 0.12329 0.13229 0.13286 0.13846 0.14078 0.14739 0.15891 0.16141 0.16689 0.17248 0.17959 0.18477 0.18642 0.19423 0.20099 0.20594 0.21487 0.22032 0.23096 0.23295 0.23511 0.24058 0.24452 0.24724 0.25611 0.25941 0.26509 0.26891 0.27662 0.27727 0.27868 0.28542 0.28789 0.29233 0.29616 0.30042 0.30583 0.31447 0.31855 0.32898 0.33263 0.34471 0.34900 0.35455 0.38278 0.38747 0.39745 0.40939 0.41756 0.43696 0.44250 0.46327 0.46965 0.48671 0.49656 0.51754 0.52190 0.53108 0.54250 0.54857 0.56072 0.56491 0.56848 0.57732 0.58467 0.59161 0.59791 0.60840 0.62003 0.62538 0.64393 0.66000 0.67004 0.67590 0.70724 0.71240 0.78308 0.92470 0.94242 0.96184 0.97122 0.97790 0.98425 0.99685 0.99960 1.00453 1.00990 1.02797 1.04148 1.04363 1.05005 1.05992 1.07134 1.08418 1.08949 1.10216 1.10715 1.11050 1.11702 1.12823 1.14696 1.16594 1.17726 1.21778 1.24388 1.24967 1.27079 1.27366 1.29505 1.30357 1.30755 1.31550 1.32356 1.32907 1.33264 1.34696 1.35791 1.37231 1.38025 1.38197 1.39385 1.39740 1.40969 1.42208 1.42579 1.45044 1.45801 1.46065 1.47903 1.48358 1.50408 1.51071 1.51717 1.53177 1.54295 1.57465 1.59771 1.60063 1.61380 1.62168 1.63506 1.64400 1.66716 1.67686 1.68518 1.71770 1.72612 1.73979 1.76549 1.78248 1.79629 1.84149 1.85383 1.88411 1.98204 2.00323 2.01246 2.01777 2.03286 2.03565 2.05007 2.07539 2.10729 2.19345 2.21645 2.24714 2.28060 2.29180 2.31039 2.32093 2.35034 2.36893 2.38183 2.40696 2.43071 2.43428 2.43924 2.57308 2.58790 2.62431 2.62920 2.65750 2.68470 2.70210 2.70804 2.71804 2.74397 2.76477 2.79978 2.81880 2.84701 2.86733 2.92170 3.07766 3.08095 3.09153 3.09590 3.10005 3.11327 3.11838 3.12804 3.13830 3.15630 3.16722 3.17543 3.18820 3.21990 3.23630 3.27961 3.29758 3.30217 3.32006 3.32283 3.33767 3.34558 3.36914 3.45816 3.61738 3.68116 3.69312 3.70063 3.72008 3.73434 3.74948 3.77305 3.79652 3.80415 3.81469 3.82213 3.83009 3.83544 3.88340 3.88568 3.89910 3.90717 3.92066 3.92594 3.93409 3.93712 3.94835 3.95812 3.96953 4.08459 4.23523 4.25225 4.39071 4.64448 4.65210 4.99266 5.00284 5.01420 5.02224 5.03422 5.04971 5.05825 5.10049 5.35114 5.37909 5.39802 5.39962 5.44658 5.45922 5.46550 5.56072 5.63746 5.65213 5.65462 5.66406 5.67166 5.68701 5.74008 5.79918 6.31866 6.33112 6.36085 6.40703 6.41813 6.45714 6.48652 6.62844 6.64055 14.55736 49.87295 49.87928 49.90826 49.91975 49.92670 49.93905 49.95150 49.97264 66.82755 66.83573 66.84838 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.967701 -0.424312 -0.398181 -0.425353 -0.899448 0.550648 0.588275 0.397514 0.394183 -0.833264 0.417145 -0.771982 0.424383 0.447316 0.349564 -0.722576 0.315169 -0.688959 0.301234 -0.731824 0.393154 0.327324 -0.656925 0.318457 0.346287 -0.635488 0.286372 0.363586 -0.00000 4.3683 1.0133 -1.6115 4.7651 -69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931 6.0729 -1.5171 -4.5557 -11.2398 -5.4757 -0.2931 -29.0130 43.6607 -35.5450 62.3987 -50.1683 -11.5181 21.4269 -23.4640 23.0900 10.4637 -1513.4426 -1090.8582 -735.2903 -130.5064 -84.5154 18.3657 60.1918 6.2805 -27.7604 -503.7128 -436.4265 -313.6486 12.6295 8.9970 -48.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-123 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5584213 RMSD=2.106e-09 Dipole=0.9946695,1.4900286,-0.5523495 Quadrupole=10.3469238,-6.5986069,-3.7483168,2.4838815,-2.3505159,-2.999573 PG=C01 [X(B1F3H16O8)] 0 0.3377073964 -1.6995099369 -0.3836587088 0 -0.2192411946 -0.8361086112 -1.3556511495 0 0.1076345644 -3.0279892565 -0.739835778 0 1.7217806441 -1.4366442425 -0.2804881277 0 -0.2655560185 -1.4551311933 0.9561498883 0 -1.2724467888 -1.607682594 0.9918027991 0 -0.0804676827 -0.5092179006 1.3849102722 0 2.7262992774 1.5726815841 0.8966908812 0 1.0980580163 2.0600702569 -1.4477918962 0 0.0532043287 0.7725301157 2.0340964506 0 -0.4767064354 1.411659786 1.5036633125 0 -1.4304209364 2.3791018027 0.3883798989 0 -0.8069932118 2.5361783027 -0.3628805687 0 0.983007535 1.102267486 2.0060905502 0 -1.7535260186 3.2467519562 0.6610759227 0 2.6173477549 1.7213547261 1.8602852258 0 3.2409895158 1.1161054895 2.2806104805 0 0.2926121662 2.5571742447 -1.7081736213 0 -0.1283972415 2.0100735849 -2.3833901593 0 -2.8370837689 -1.6424803749 1.0160573898 0 -2.9927590905 -0.949315263 0.3292813617 0 -3.1684329395 -2.4664956743 0.6363680697 0 2.5481423597 1.1809990291 -0.8485550398 0 2.3171010165 0.2378310012 -0.7895925885 0 3.3274276518 1.226892602 -1.4172275931 0 -2.8094649799 0.3166281543 -0.888024241 0 -2.0017229316 -0.0664618502 -1.2648630338 0 -2.4759407903 1.0968271397 -0.3980259597 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3377,-1.6995,-.3837;-.2192,-.8361,-1.3557;.1076,-3.028,-.7398;1.7218,-1.4366,-.2805;-.2656,-1.4551,.9562;-1.2724,-1.6077,.9918;-.0805,-.5092,1.3849;2.7263,1.5727,.8967;1.0981,2.0601,-1.4478;.0532,.7725,2.0341;-.4767,1.4117,1.5037;-1.4304,2.3791,.3884;-.807,2.5362,-.3629;.983,1.1023,2.0061;-1.7535,3.2468,.6611;2.6173,1.7214,1.8603;3.241,1.1161,2.2806;.2926,2.5572,-1.7082;-.1284,2.0101,-2.3834;-2.8371,-1.6425,1.0161;-2.9928,-.9493,.3293;-3.1684,-2.4665,.6364;2.5481,1.181,-.8486;2.3171,.2378,-.7896;3.3274,1.2269,-1.4172;-2.8095,.3166,-.888;-2.0017,-.0665,-1.2649;-2.4759,1.0968,-.398; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 372 A 360 A 360 560 372 56 56 946.6077112682 28 28 28 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) -0.0297243734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414363 0.000000 1.394508 2.300091 0.000000 1.412587 2.298735 2.312757 0.000000 1.489542 2.393691 2.342973 2.340753 0.000000 2.119652 2.686095 2.630678 3.257818 1.019005 0.000000 2.172441 2.763475 3.300627 2.623313 1.054915 1.667925 0.000000 4.248753 4.421710 5.540920 3.383910 4.257039 5.110160 3.528541 0.000000 3.980572 3.183020 5.231681 3.738802 4.471579 5.002332 4.001795 2.895741 0.000000 3.469505 3.761959 4.705487 3.608587 2.495206 2.917043 1.442979 3.013199 3.856556 0.000000 3.728891 3.646153 5.008515 4.016140 2.926234 3.164116 1.964912 3.263984 3.407551 0.985216 0.000000 4.511917 3.853074 5.733683 4.994365 4.047297 4.035285 3.340335 4.264624 3.141101 2.736896 1.757661 0.000000 4.387690 3.564178 5.651425 4.710075 4.238342 4.384449 3.585673 3.872855 2.243420 3.097724 2.204000 0.988801 0.000000 3.738619 4.062513 5.036408 3.495755 3.033410 3.668744 2.028233 2.119227 3.586074 0.986937 1.574459 3.173631 3.297306 0.000000 5.470853 4.805306 6.693194 5.907495 4.940529 4.889412 4.174969 4.788200 3.739929 3.357266 2.389097 0.965182 1.565032 3.727800 0.000000 4.683413 4.992905 5.967877 3.918917 4.383909 5.193000 3.532654 0.981065 3.656001 2.739582 3.129898 4.357014 4.163234 1.753738 4.782204 0.000000 4.843043 5.385790 6.009537 3.922213 4.545472 5.426892 3.804738 1.545510 4.402750 3.215710 3.809496 5.195938 5.038930 2.274651 5.666368 0.965365 0.000000 4.458221 3.449730 5.671503 4.475645 4.848584 5.204355 4.371398 3.698294 0.981659 4.152933 3.495705 2.719575 1.737638 4.048352 3.205549 4.340148 5.165269 0.000000 4.239952 3.027417 5.304626 4.441308 4.814456 5.078281 4.533124 4.370302 1.543385 4.591152 3.948241 3.084503 2.195390 4.618103 3.665950 5.062732 5.822787 0.965653 0.000000 3.470123 3.623305 3.697859 4.744117 2.579039 1.565212 3.003210 6.426721 5.938415 3.901595 3.890619 4.306484 4.846022 4.806964 5.020428 6.463662 6.793516 5.903688 5.677533 0.000000 3.487561 3.247186 3.882826 4.778723 2.843668 1.957513 3.128814 6.276149 5.380444 3.892177 3.644708 3.677330 4.171969 4.777803 4.387797 6.399199 6.850786 5.219229 4.931647 0.988116 0.000000 3.731185 3.914593 3.597476 5.080887 3.090601 2.111553 3.731860 7.150566 6.560219 4.777434 4.799759 5.153833 5.621534 5.643285 5.885896 7.246470 7.524577 6.535516 6.196808 0.965897 1.557883 0.000000 3.660530 3.461832 4.866568 2.803146 4.257117 5.075487 3.841197 1.797509 1.798498 3.834220 3.838730 4.335254 3.650935 3.256508 5.005065 2.763076 3.205608 2.778528 3.194831 6.359990 6.052035 6.941790 0.000000 2.799298 2.811903 3.943323 1.848638 3.547373 4.411819 3.321879 2.189251 2.289071 3.658463 3.800297 4.473989 3.901852 3.216038 5.265743 3.051695 3.324317 3.212740 3.414893 5.775947 5.554801 6.279955 0.972843 0.000000 4.309353 4.103489 5.378657 3.311300 5.073037 5.915834 4.741287 2.415604 2.380170 4.778977 4.799706 5.217751 4.463106 4.151017 5.849382 3.389808 3.700507 3.326320 3.672815 7.221868 6.908758 7.749489 0.965805 1.546909 0.000000 3.771457 2.873454 4.440484 4.896453 3.607157 3.098249 3.646324 5.950426 4.315283 4.116007 3.515825 2.790120 3.035140 4.834871 3.478555 6.243137 6.876584 3.913512 3.505995 2.732105 1.765798 3.193495 5.427030 5.128116 6.226563 0.000000 2.986018 1.943667 3.673648 4.087893 3.142543 2.828382 3.302810 5.450991 3.763541 3.976150 3.489306 3.006722 3.002447 4.579703 3.840342 5.856505 6.438547 3.513398 3.012051 2.895559 2.074338 3.276592 4.736111 4.355539 5.485966 0.970161 0.000000 3.966904 3.121855 4.879119 4.904402 3.637593 3.270229 3.390654 5.382010 3.847507 3.523771 2.777135 1.831877 2.204167 4.212378 2.503149 5.606389 6.313379 3.393226 3.207281 3.103846 2.232213 3.774491 5.044945 4.885125 5.893621 0.979820 1.526280 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9509,-1.4879,-.3447;-.8092,-.4856,-1.3325;-2.0436,-2.3006,-.645;.2409,-2.2442,-.289;-1.1621,-.8853,1.001;-1.9976,-.306,1.0696;-.3606,-.3197,1.3892;3.0847,-.7314,.7481;2.1274,.7197,-1.5677;.6432,.5274,1.9866;.671,1.3516,1.4474;.5887,2.7003,.3233;1.1159,2.3811,-.4499;1.5442,.1301,1.9211;.9597,3.5558,.5724;3.1507,-.5404,1.7081;3.2093,-1.405,2.1335;1.8697,1.6315,-1.8244;1.1584,1.516,-2.4672;-3.1589,.7412,1.1377;-2.8289,1.3469,.4301;-3.9812,.3651,.7979;2.6081,-.9092,-.9759;1.7971,-1.4371,-.8758;3.1809,-1.4146,-1.5669;-1.8841,2.1329,-.8378;-1.5755,1.2972,-1.222;-1.0853,2.4765,-.3863; 0.6023408 0.4791314 0.3912105 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= 360 RedAO= T EigKep= 1.43D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558421257146 -936.558421257 1 9.335161205254e+02 -4.113290184777e+03 1.296625789348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. 1 Singlet-A 7.7856 159.25 0.0379 0.000 56 57 0.67161 56 58 -0.14347 56 59 0.13617 -936.272305866 2 Singlet-A 7.8638 157.66 0.0377 0.000 54 57 0.64040 54 58 0.10198 54 59 0.13968 55 57 0.19302 3 Singlet-A 7.9003 156.94 0.0716 0.000 54 57 -0.19684 55 57 0.62922 55 58 0.18253 55 60 0.12216 4 Singlet-A 8.0173 154.65 0.0188 0.000 53 57 0.66273 53 59 0.13862 5 Singlet-A 8.0646 153.74 0.0326 0.000 51 57 -0.31463 51 58 -0.13961 52 57 0.58566 6 Singlet-A 8.1104 152.87 0.1274 0.000 51 57 0.56459 51 58 0.16019 52 57 0.34333 7 Singlet-A 8.2190 150.85 0.0594 0.000 50 57 0.63676 50 58 -0.20711 53 58 -0.10141 8 Singlet-A 8.5543 144.94 0.0222 0.000 56 57 0.16351 56 58 0.66522 9 Singlet-A 8.6731 142.95 0.0096 0.000 55 57 -0.23072 55 58 0.59365 55 59 -0.15468 55 60 0.18762 10 Singlet-A 8.7671 141.42 0.0019 0.000 50 57 -0.13422 50 58 -0.12851 52 58 0.31948 53 58 -0.24772 54 58 0.50680 11 Singlet-A 8.7827 141.17 0.0031 0.000 50 57 0.14095 50 58 0.14079 52 58 -0.19508 53 58 0.21831 54 58 0.33377 56 59 0.45788 12 Singlet-A 8.7939 140.99 0.0053 0.000 50 58 -0.11153 52 58 0.20277 53 58 -0.24653 54 58 -0.30534 56 57 -0.10043 56 59 0.48279 13 Singlet-A 8.8613 139.92 0.0043 0.000 50 58 0.23062 52 58 0.46925 53 58 0.33120 54 59 0.22735 14 Singlet-A 8.8772 139.67 0.0247 0.000 50 58 -0.13844 52 58 -0.16466 54 57 -0.18046 54 59 0.57006 54 60 -0.19103 15 Singlet-A 8.9147 139.08 0.0107 0.000 50 57 0.13008 50 58 0.48830 51 58 -0.10856 53 58 -0.40964 53 59 0.10096 56 60 -0.12937 16 Singlet-A 8.9369 138.73 0.0144 0.000 50 58 -0.11969 53 57 -0.15860 53 59 0.47017 53 61 0.17651 55 59 0.15199 56 59 0.10767 56 60 -0.32882 17 Singlet-A 8.9420 138.65 0.0194 0.000 50 58 0.16864 51 57 -0.20349 51 58 0.51359 51 59 -0.13753 52 58 0.10112 55 58 0.12848 55 59 0.16888 55 60 -0.24543 18 Singlet-A 8.9559 138.44 0.0082 0.000 51 58 -0.26700 52 59 -0.17814 55 58 0.20284 55 59 0.48626 55 60 -0.22618 19 Singlet-A 8.9831 138.02 0.0133 0.000 53 59 0.32620 55 60 0.10885 56 60 0.57674 20 Singlet-A 9.0020 137.73 0.0171 0.000 49 57 -0.12937 51 58 0.16506 52 59 -0.21680 55 58 -0.11352 55 59 0.31187 55 60 0.48998 56 60 -0.10344 PT5348.100S Fri May 5 11:37:27 2023 -24.65753 -24.65272 -24.64940 -19.16229 -19.14227 -19.13510 -19.13139 -19.12713 -19.12679 -19.12658 -19.12235 -6.87221 -1.21084 -1.16823 -1.16419 -1.06308 -1.03447 -1.02631 -1.02490 -1.01803 -1.00910 -1.00522 -1.00226 -0.59697 -0.57808 -0.55276 -0.54691 -0.54392 -0.53916 -0.53649 -0.53573 -0.53165 -0.52248 -0.51092 -0.50237 -0.44601 -0.43680 -0.43016 -0.42607 -0.42284 -0.41079 -0.40929 -0.40188 -0.40048 -0.39548 -0.38908 -0.37987 -0.37852 -0.37017 -0.33740 -0.33613 -0.33146 -0.32993 -0.32655 -0.32529 -0.32154 -0.00563 0.01724 0.02527 0.03055 0.05769 0.07162 0.07523 0.07634 0.09355 0.10659 0.11299 0.12329 0.13229 0.13286 0.13846 0.14078 0.14739 0.15891 0.16141 0.16689 0.17248 0.17959 0.18477 0.18642 0.19423 0.20099 0.20594 0.21487 0.22032 0.23096 0.23295 0.23511 0.24058 0.24452 0.24724 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1.78248 1.79629 1.84149 1.85383 1.88411 1.98204 2.00323 2.01246 2.01777 2.03286 2.03565 2.05007 2.07539 2.10729 2.19345 2.21645 2.24714 2.28060 2.29180 2.31039 2.32093 2.35034 2.36893 2.38183 2.40696 2.43071 2.43428 2.43924 2.57308 2.58790 2.62431 2.62920 2.65750 2.68470 2.70210 2.70804 2.71804 2.74397 2.76477 2.79978 2.81880 2.84701 2.86733 2.92170 3.07766 3.08095 3.09153 3.09590 3.10005 3.11327 3.11838 3.12804 3.13830 3.15630 3.16722 3.17543 3.18820 3.21990 3.23630 3.27961 3.29758 3.30217 3.32006 3.32283 3.33767 3.34558 3.36914 3.45816 3.61738 3.68116 3.69312 3.70063 3.72008 3.73434 3.74948 3.77305 3.79652 3.80415 3.81469 3.82213 3.83009 3.83544 3.88340 3.88568 3.89910 3.90717 3.92066 3.92594 3.93409 3.93712 3.94835 3.95812 3.96953 4.08459 4.23523 4.25225 4.39071 4.64448 4.65210 4.99266 5.00284 5.01420 5.02224 5.03422 5.04971 5.05825 5.10049 5.35114 5.37909 5.39802 5.39962 5.44658 5.45922 5.46550 5.56072 5.63746 5.65213 5.65462 5.66406 5.67166 5.68701 5.74008 5.79918 6.31866 6.33112 6.36085 6.40703 6.41813 6.45714 6.48652 6.62844 6.64055 14.55736 49.87295 49.87928 49.90826 49.91975 49.92670 49.93905 49.95150 49.97264 66.82755 66.83573 66.84838 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.967701 -0.424312 -0.398181 -0.425353 -0.899448 0.550648 0.588275 0.397514 0.394183 -0.833264 0.417145 -0.771982 0.424383 0.447316 0.349564 -0.722576 0.315169 -0.688959 0.301234 -0.731824 0.393154 0.327324 -0.656925 0.318457 0.346287 -0.635488 0.286372 0.363586 -0.00000 4.3683 1.0133 -1.6115 4.7651 -69.2848 -76.8748 -79.9134 -11.2398 -5.4757 -0.2931 6.0729 -1.5171 -4.5557 -11.2398 -5.4757 -0.2931 -29.0130 43.6607 -35.5450 62.3987 -50.1683 -11.5181 21.4269 -23.4640 23.0900 10.4637 -1513.4426 -1090.8582 -735.2903 -130.5064 -84.5154 18.3657 60.1918 6.2805 -27.7604 -503.7128 -436.4265 -313.6486 12.6295 8.9970 -48.4080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-123 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5584213 RMSD=2.106e-09 PG=C01 [X(B1F3H16O8)] 0 0.3377073964 -1.6995099369 -0.3836587088 0 -0.2192411946 -0.8361086112 -1.3556511495 0 0.1076345644 -3.0279892565 -0.739835778 0 1.7217806441 -1.4366442425 -0.2804881277 0 -0.2655560185 -1.4551311933 0.9561498883 0 -1.2724467888 -1.607682594 0.9918027991 0 -0.0804676827 -0.5092179006 1.3849102722 0 2.7262992774 1.5726815841 0.8966908812 0 1.0980580163 2.0600702569 -1.4477918962 0 0.0532043287 0.7725301157 2.0340964506 0 -0.4767064354 1.411659786 1.5036633125 0 -1.4304209364 2.3791018027 0.3883798989 0 -0.8069932118 2.5361783027 -0.3628805687 0 0.983007535 1.102267486 2.0060905502 0 -1.7535260186 3.2467519562 0.6610759227 0 2.6173477549 1.7213547261 1.8602852258 0 3.2409895158 1.1161054895 2.2806104805 0 0.2926121662 2.5571742447 -1.7081736213 0 -0.1283972415 2.0100735849 -2.3833901593 0 -2.8370837689 -1.6424803749 1.0160573898 0 -2.9927590905 -0.949315263 0.3292813617 0 -3.1684329395 -2.4664956743 0.6363680697 0 2.5481423597 1.1809990291 -0.8485550398 0 2.3171010165 0.2378310012 -0.7895925885 0 3.3274276518 1.226892602 -1.4172275931 0 -2.8094649799 0.3166281543 -0.888024241 0 -2.0017229316 -0.0664618502 -1.2648630338 0 -2.4759407903 1.0968271397 -0.3980259597 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3377,-1.6995,-.3837;-.2192,-.8361,-1.3557;.1076,-3.028,-.7398;1.7218,-1.4366,-.2805;-.2656,-1.4551,.9562;-1.2724,-1.6077,.9918;-.0805,-.5092,1.3849;2.7263,1.5727,.8967;1.0981,2.0601,-1.4478;.0532,.7725,2.0341;-.4767,1.4117,1.5037;-1.4304,2.3791,.3884;-.807,2.5362,-.3629;.983,1.1023,2.0061;-1.7535,3.2468,.6611;2.6173,1.7214,1.8603;3.241,1.1161,2.2806;.2926,2.5572,-1.7082;-.1284,2.0101,-2.3834;-2.8371,-1.6425,1.0161;-2.9928,-.9493,.3293;-3.1684,-2.4665,.6364;2.5481,1.181,-.8486;2.3171,.2378,-.7896;3.3274,1.2269,-1.4172;-2.8095,.3166,-.888;-2.0017,-.0665,-1.2649;-2.4759,1.0968,-.398; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 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 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 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 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 684 A 612 A 612 872 684 56 56 946.6077112682 28 28 28 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) -0.0297243734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.414363 0.000000 1.394508 2.300091 0.000000 1.412587 2.298735 2.312757 0.000000 1.489542 2.393691 2.342973 2.340753 0.000000 2.119652 2.686095 2.630678 3.257818 1.019005 0.000000 2.172441 2.763475 3.300627 2.623313 1.054915 1.667925 0.000000 4.248753 4.421710 5.540920 3.383910 4.257039 5.110160 3.528541 0.000000 3.980572 3.183020 5.231681 3.738802 4.471579 5.002332 4.001795 2.895741 0.000000 3.469505 3.761959 4.705487 3.608587 2.495206 2.917043 1.442979 3.013199 3.856556 0.000000 3.728891 3.646153 5.008515 4.016140 2.926234 3.164116 1.964912 3.263984 3.407551 0.985216 0.000000 4.511917 3.853074 5.733683 4.994365 4.047297 4.035285 3.340335 4.264624 3.141101 2.736896 1.757661 0.000000 4.387690 3.564178 5.651425 4.710075 4.238342 4.384449 3.585673 3.872855 2.243420 3.097724 2.204000 0.988801 0.000000 3.738619 4.062513 5.036408 3.495755 3.033410 3.668744 2.028233 2.119227 3.586074 0.986937 1.574459 3.173631 3.297306 0.000000 5.470853 4.805306 6.693194 5.907495 4.940529 4.889412 4.174969 4.788200 3.739929 3.357266 2.389097 0.965182 1.565032 3.727800 0.000000 4.683413 4.992905 5.967877 3.918917 4.383909 5.193000 3.532654 0.981065 3.656001 2.739582 3.129898 4.357014 4.163234 1.753738 4.782204 0.000000 4.843043 5.385790 6.009537 3.922213 4.545472 5.426892 3.804738 1.545510 4.402750 3.215710 3.809496 5.195938 5.038930 2.274651 5.666368 0.965365 0.000000 4.458221 3.449730 5.671503 4.475645 4.848584 5.204355 4.371398 3.698294 0.981659 4.152933 3.495705 2.719575 1.737638 4.048352 3.205549 4.340148 5.165269 0.000000 4.239952 3.027417 5.304626 4.441308 4.814456 5.078281 4.533124 4.370302 1.543385 4.591152 3.948241 3.084503 2.195390 4.618103 3.665950 5.062732 5.822787 0.965653 0.000000 3.470123 3.623305 3.697859 4.744117 2.579039 1.565212 3.003210 6.426721 5.938415 3.901595 3.890619 4.306484 4.846022 4.806964 5.020428 6.463662 6.793516 5.903688 5.677533 0.000000 3.487561 3.247186 3.882826 4.778723 2.843668 1.957513 3.128814 6.276149 5.380444 3.892177 3.644708 3.677330 4.171969 4.777803 4.387797 6.399199 6.850786 5.219229 4.931647 0.988116 0.000000 3.731185 3.914593 3.597476 5.080887 3.090601 2.111553 3.731860 7.150566 6.560219 4.777434 4.799759 5.153833 5.621534 5.643285 5.885896 7.246470 7.524577 6.535516 6.196808 0.965897 1.557883 0.000000 3.660530 3.461832 4.866568 2.803146 4.257117 5.075487 3.841197 1.797509 1.798498 3.834220 3.838730 4.335254 3.650935 3.256508 5.005065 2.763076 3.205608 2.778528 3.194831 6.359990 6.052035 6.941790 0.000000 2.799298 2.811903 3.943323 1.848638 3.547373 4.411819 3.321879 2.189251 2.289071 3.658463 3.800297 4.473989 3.901852 3.216038 5.265743 3.051695 3.324317 3.212740 3.414893 5.775947 5.554801 6.279955 0.972843 0.000000 4.309353 4.103489 5.378657 3.311300 5.073037 5.915834 4.741287 2.415604 2.380170 4.778977 4.799706 5.217751 4.463106 4.151017 5.849382 3.389808 3.700507 3.326320 3.672815 7.221868 6.908758 7.749489 0.965805 1.546909 0.000000 3.771457 2.873454 4.440484 4.896453 3.607157 3.098249 3.646324 5.950426 4.315283 4.116007 3.515825 2.790120 3.035140 4.834871 3.478555 6.243137 6.876584 3.913512 3.505995 2.732105 1.765798 3.193495 5.427030 5.128116 6.226563 0.000000 2.986018 1.943667 3.673648 4.087893 3.142543 2.828382 3.302810 5.450991 3.763541 3.976150 3.489306 3.006722 3.002447 4.579703 3.840342 5.856505 6.438547 3.513398 3.012051 2.895559 2.074338 3.276592 4.736111 4.355539 5.485966 0.970161 0.000000 3.966904 3.121855 4.879119 4.904402 3.637593 3.270229 3.390654 5.382010 3.847507 3.523771 2.777135 1.831877 2.204167 4.212378 2.503149 5.606389 6.313379 3.393226 3.207281 3.103846 2.232213 3.774491 5.044945 4.885125 5.893621 0.979820 1.526280 0.000000 BF3H16O8 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 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9509,-1.4879,-.3447;-.8092,-.4856,-1.3325;-2.0436,-2.3006,-.645;.2409,-2.2442,-.289;-1.1621,-.8853,1.001;-1.9976,-.306,1.0696;-.3606,-.3197,1.3892;3.0847,-.7314,.7481;2.1274,.7197,-1.5677;.6432,.5274,1.9866;.671,1.3516,1.4474;.5887,2.7003,.3233;1.1159,2.3811,-.4499;1.5442,.1301,1.9211;.9597,3.5558,.5724;3.1507,-.5404,1.7081;3.2093,-1.405,2.1335;1.8697,1.6315,-1.8244;1.1584,1.516,-2.4672;-3.1589,.7412,1.1377;-2.8289,1.3469,.4301;-3.9812,.3651,.7979;2.6081,-.9092,-.9759;1.7971,-1.4371,-.8758;3.1809,-1.4146,-1.5669;-1.8841,2.1329,-.8378;-1.5755,1.2972,-1.222;-1.0853,2.4765,-.3863; 0.6023408 0.4791314 0.3912105 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= 612 RedAO= T EigKep= 4.06D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564664421408 -936.602069185676 -0.037404764268 -936.602239719087 -0.000170533411 -936.602399606293 -0.000159887205 -936.602409614374 -0.000010008082 -936.602410489334 -0.000000874960 -936.602410526398 -0.000000037064 -936.602410537341 -0.000000010943 -936.602410537356 -0.000000000015 -936.602410537330 0.000000000026 -936.602410537 10 9.333955913519e+02 -4.113594769720e+03 1.297006914184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2622.400S Fri May 5 11:42:56 2023 -24.65546 -24.65056 -24.64738 -19.16007 -19.14185 -19.13468 -19.13105 -19.12694 -19.12662 -19.12622 -19.12214 -6.86161 -1.20682 -1.16499 -1.16088 -1.06071 -1.03346 -1.02522 -1.02376 -1.01688 -1.00798 -1.00400 -1.00116 -0.59343 -0.57577 -0.55136 -0.54497 -0.54235 -0.53735 -0.53533 -0.53462 -0.53055 -0.52072 -0.50797 -0.49951 -0.44519 -0.43652 -0.42929 -0.42458 -0.42228 -0.41037 -0.40900 -0.40135 -0.40018 -0.39491 -0.38884 -0.37921 -0.37813 -0.36963 -0.33728 -0.33619 -0.33146 -0.32997 -0.32677 -0.32558 -0.32168 -0.00598 0.01664 0.02468 0.02967 0.05573 0.06970 0.07320 0.07526 0.09166 0.10399 0.11136 0.12162 0.13052 0.13152 0.13647 0.13834 0.14496 0.15709 0.15894 0.16422 0.17020 0.17500 0.18194 0.18262 0.18786 0.19891 0.20314 0.20829 0.21489 0.22478 0.22799 0.22864 0.23163 0.23839 0.24331 0.24774 0.25165 0.25814 0.26372 0.26423 0.27188 0.27318 0.27995 0.28158 0.28407 0.29039 0.29491 0.29826 0.30698 0.31087 0.31664 0.32165 0.33457 0.33686 0.34137 0.36497 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1.41840 1.43777 1.44199 1.45351 1.46110 1.46757 1.48049 1.49141 1.50144 1.51445 1.51867 1.53912 1.54918 1.55562 1.57251 1.57758 1.58025 1.58838 1.59441 1.61591 1.62833 1.63268 1.64111 1.65143 1.65521 1.66369 1.68960 1.69770 1.71968 1.72485 1.73378 1.75116 1.77278 1.78480 1.81243 1.81642 1.83574 1.85450 1.85640 1.87426 1.90431 1.91166 1.93641 1.97014 2.00687 2.02674 2.03832 2.09276 2.11421 2.11890 2.16750 2.20551 2.20798 2.22531 2.22984 2.24353 2.27205 2.28275 2.28778 2.30237 2.31922 2.36360 2.38021 2.40678 2.55376 2.57757 2.62521 2.63965 2.69082 2.71596 2.73127 2.74235 2.75173 2.75314 2.78890 2.79841 2.81255 2.82239 2.83681 2.85489 2.87056 2.90259 2.91665 2.94522 2.98311 3.03032 3.06588 3.11243 3.12657 3.13990 3.15663 3.16978 3.18786 3.21787 3.23800 3.24128 3.26797 3.27753 3.29010 3.30716 3.31043 3.32762 3.35475 3.35899 3.36790 3.38105 3.39722 3.39805 3.41615 3.42868 3.43872 3.45634 3.46272 3.47376 3.48489 3.50046 3.50939 3.51439 3.52078 3.53781 3.54842 3.56626 3.58098 3.59743 3.60090 3.60606 3.63340 3.69234 3.71879 3.75838 3.78964 3.82407 3.83207 3.85749 3.87031 3.94075 3.96552 4.02765 4.03812 4.04812 4.05162 4.07352 4.10013 4.13035 4.14281 4.14763 4.17198 4.18462 4.19497 4.20806 4.22874 4.24792 4.26293 4.28452 4.29561 4.32704 4.34626 4.35958 4.36965 4.38297 4.39853 4.41362 4.62241 4.62908 4.63663 4.64802 4.65526 4.66017 4.66550 4.67390 4.67800 4.70458 4.71835 4.72860 4.73946 4.75671 4.77309 4.77941 4.79752 4.81332 4.82779 4.84474 4.84947 4.86257 4.88055 4.88670 4.89793 4.90463 4.95282 4.96086 4.97793 4.99294 5.00991 5.02769 5.04464 5.04783 5.06498 5.09183 5.11257 5.12232 5.14420 5.14972 5.17823 5.18006 5.20096 5.21251 5.22262 5.23177 5.26068 5.26745 5.27266 5.28126 5.29043 5.29501 5.30546 5.31666 5.32639 5.33413 5.34687 5.36933 5.37919 5.38739 5.39431 5.40074 5.41870 5.43082 5.43658 5.44804 5.45373 5.46251 5.47428 5.47843 5.48457 5.55181 5.55688 5.56734 5.57661 5.59132 5.59731 5.59970 5.60625 5.61543 5.64073 5.65207 5.66091 5.67121 5.69840 5.71087 5.72211 5.73068 5.75426 5.76349 5.78702 5.80819 5.82550 5.82906 5.89704 5.90445 5.92983 5.93557 5.95752 6.08939 6.39289 6.44716 6.47641 6.51829 6.52791 6.58697 6.64257 6.64575 6.64673 6.66827 6.68925 6.70948 6.73776 6.74300 6.75443 6.80059 6.85907 6.89607 6.91875 6.93766 6.94365 6.95975 6.96624 6.99153 6.99694 7.00211 7.00893 7.02311 7.02510 7.03557 7.04499 7.07978 7.09266 7.12411 7.14719 7.16308 7.17544 7.22738 7.34980 7.37471 7.38315 7.43665 7.45150 7.65204 8.03717 8.05671 14.37358 14.37638 14.38205 14.38780 14.39169 14.39329 14.39762 14.40285 14.40946 14.41451 14.42550 14.43818 14.43842 14.44804 14.45437 14.46019 14.46654 14.47174 14.48343 14.49084 14.50387 14.50635 14.52124 14.60243 14.66425 14.66816 14.67441 14.68371 14.69027 14.69648 14.70707 14.76699 14.94857 15.03924 15.04994 15.05731 15.06758 15.06961 15.07377 15.09576 16.00520 19.32816 19.34763 19.36258 19.36737 19.37777 19.39031 19.40746 19.42573 19.44381 19.46804 19.52108 19.53958 19.57761 19.61322 19.62802 50.01284 50.01789 50.02664 50.03798 50.05986 50.06347 50.08948 50.12980 66.98418 67.06239 67.07879 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.200433 -0.469439 -0.456209 -0.399760 -1.159854 0.599362 0.756783 0.464518 0.458008 -0.974824 0.477759 -0.782066 0.478772 0.491764 0.311862 -0.773481 0.286265 -0.738754 0.284176 -0.791063 0.483146 0.287234 -0.662704 0.344704 0.307301 -0.756020 0.330970 0.401117 -0.00000 4.3323 1.2200 -1.3681 4.7041 -68.4141 -76.1781 -78.9603 -10.9299 -5.4942 -0.2949 6.1034 -1.6606 -4.4428 -10.9299 -5.4942 -0.2949 -27.3314 44.3947 -33.1923 60.8112 -47.4277 -10.6565 20.9938 -22.4692 22.6661 10.3138 -1503.2730 -1083.3939 -728.9784 -125.5427 -83.9582 17.8096 58.6235 7.0532 -27.0719 -499.9521 -429.5214 -311.4426 11.9391 8.4132 -47.7028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-123 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF36water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6024105 RMSD=2.318e-09 Dipole=0.9260253,1.5359596,-0.4566319 Quadrupole=10.0795675,-6.4140016,-3.6655659,2.5631549,-2.3662273,-3.0041124 PG=C01 [X(B1F3H16O8)] 0 0.3377073964 -1.6995099369 -0.3836587088 0 -0.2192411946 -0.8361086112 -1.3556511495 0 0.1076345644 -3.0279892565 -0.739835778 0 1.7217806441 -1.4366442425 -0.2804881277 0 -0.2655560185 -1.4551311933 0.9561498883 0 -1.2724467888 -1.607682594 0.9918027991 0 -0.0804676827 -0.5092179006 1.3849102722 0 2.7262992774 1.5726815841 0.8966908812 0 1.0980580163 2.0600702569 -1.4477918962 0 0.0532043287 0.7725301157 2.0340964506 0 -0.4767064354 1.411659786 1.5036633125 0 -1.4304209364 2.3791018027 0.3883798989 0 -0.8069932118 2.5361783027 -0.3628805687 0 0.983007535 1.102267486 2.0060905502 0 -1.7535260186 3.2467519562 0.6610759227 0 2.6173477549 1.7213547261 1.8602852258 0 3.2409895158 1.1161054895 2.2806104805 0 0.2926121662 2.5571742447 -1.7081736213 0 -0.1283972415 2.0100735849 -2.3833901593 0 -2.8370837689 -1.6424803749 1.0160573898 0 -2.9927590905 -0.949315263 0.3292813617 0 -3.1684329395 -2.4664956743 0.6363680697 0 2.5481423597 1.1809990291 -0.8485550398 0 2.3171010165 0.2378310012 -0.7895925885 0 3.3274276518 1.226892602 -1.4172275931 0 -2.8094649799 0.3166281543 -0.888024241 0 -2.0017229316 -0.0664618502 -1.2648630338 0 -2.4759407903 1.0968271397 -0.3980259597