Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization acidity/ CONF87 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8947,-1.3082,.6449;-.1476,-.2238,1.1565;-.7626,-1.3256,-.7692;-.3246,-2.4998,1.1302;-2.2563,-1.1322,1.0612;-2.829,-1.8296,.7284;2.3172,.1115,1.7507;-1.1296,3.0864,.7149;2.2729,-.1635,-1.791;.222,2.2495,-.2917;-.3845,1.9923,-1.0241;2.8334,1.309,-1.0084;3.04,.8806,-.1528;.2069,1.4718,.2838;1.9784,1.7446,-.8464;-1.9433,3.3683,1.1726;-2.2791,4.0893,.6319;3.1849,-.0894,1.3872;3.068,-.9749,.9797;1.9517,-1.0312,-2.1263;1.0173,-1.046,-1.8912;-3.3859,1.2369,.0167;-3.0351,.4184,.4147;-2.9508,1.9593,.5096;-1.6457,1.386,-2.0968;-2.3376,1.3346,-1.3983;-1.3365,.4783,-2.1793;2.7275,-2.4782,.0912;2.4779,-2.0326,-.7476;1.8864,-2.7435,.4771; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229275/Gau-10728.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229275/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #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 acidity/ CONF87 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4127 1.4204 1.4073 1.4346 1.9397 0.9618 1.8516 0.962 1.8816 0.9752 1.7593 0.9841 0.9851 0.9676 1.9099 1.7632 0.9789 0.9731 1.8257 0.9618 1.8546 0.9818 1.7792 0.9637 1.7835 0.9754 0.9769 1.7637 0.9845 0.9624 0.982 0.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 8 8 8 11 11 14 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 23 11 14 15 14 15 15 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.7098 108.1091 107.616 107.1747 112.2497 112.8495 127.2055 112.0734 113.6155 103.647 94.1148 91.6147 158.9956 102.8676 106.329 88.5371 95.1469 99.7173 103.6434 104.1348 93.7855 100.3046 97.831 103.7499 96.8748 104.2983 97.7803 95.0974 104.748 99.2105 95.6918 95.1069 98.4333 103.734 95.2651 101.5234 104.2087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 2 10 18 5 16 22 20 10 12 10 12 2 10 18 5 16 22 20 8 9 11 13 14 15 19 23 24 26 29 8 9 11 13 14 15 19 23 24 26 29 16 20 25 18 10 12 28 22 22 25 28 16 20 25 18 10 12 28 22 22 25 28 5 1 1 1 9 4 1 9 1 1 1 5 1 1 1 9 4 1 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3051 171.5493 170.9266 178.8058 167.4706 175.5967 175.3003 178.1592 174.2931 174.9256 186.1145 184.6636 173.3523 177.3228 166.7186 183.1987 174.1384 178.7183 190.7473 185.9969 186.2946 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 8 8 11 11 14 14 11 11 14 14 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 5 5 5 5 5 5 10 10 10 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 14 14 14 6 23 6 23 6 23 8 11 15 24 26 24 26 9 13 9 13 9 13 17 24 17 24 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 30.7604 146.7854 -91.0409 178.6923 61.6165 59.1192 -57.9566 -62.1189 -179.1947 99.8818 5.6719 -100.8656 -71.7004 25.8381 167.0485 -95.413 145.2439 49.3833 -35.7685 -131.6291 65.9554 -29.9052 -62.679 36.9187 -165.5466 -65.9489 109.6726 -150.7297 -30.5034 -134.5981 61.147 -42.9477 152.3576 48.2629 -93.183 11.2012 6.749 111.1332 88.4273 -7.7442 -15.9435 -112.1151 68.2291 -31.0858 172.6997 73.3848 89.3115 -15.7975 -9.3355 -114.4444 10.4307 112.4113 -94.3664 7.6143 -77.328 21.3652 28.1098 126.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1057.9039907394 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.79D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 35 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00185 0.00237 0.00322 0.00341 0.00412 0.00439 0.00485 0.00550 0.00649 0.00679 0.00932 0.00942 0.01239 0.01370 0.01461 0.01943 0.02162 0.02328 0.02542 0.03382 0.03501 0.03784 0.03886 0.04263 0.04399 0.04570 0.04931 0.05022 0.05218 0.05382 0.05439 0.05537 0.05781 0.05983 0.06194 0.06237 0.06423 0.06527 0.06617 0.06812 0.06927 0.06980 0.07291 0.07506 0.07669 0.07844 0.08059 0.08217 0.08362 0.09024 0.09211 0.10331 0.10436 0.11533 0.11793 0.12539 0.13637 0.16932 0.21459 0.22816 0.33881 0.35514 0.39769 0.41829 0.47033 0.48015 0.48180 0.48945 0.49830 0.50169 0.50748 0.51114 0.51408 0.52148 0.53776 0.54391 0.54593 0.55038 0.55115 0.55262 0.56030 0.76486 1.86412 -1.42657258e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.70815 2.72631 2.69163 2.69462 3.51956 1.82281 3.50075 1.83159 3.49559 1.85263 3.43729 1.85727 1.85639 1.83778 3.60542 3.49433 1.85265 1.84603 3.51991 1.82382 3.51689 1.85326 3.50704 1.83374 3.51021 1.85033 1.84957 3.44568 1.85858 1.83129 1.85347 1.83412 1.87949 1.88597 1.88872 1.85893 1.96408 1.98277 2.13444 1.95180 1.99300 1.87970 1.68041 1.61818 2.71918 1.79351 1.86520 1.55413 1.63251 1.73146 1.80697 1.83490 1.63779 1.94362 1.65835 1.79272 1.71900 1.81340 1.73386 1.57452 1.83832 1.65696 1.70512 1.61607 1.61992 1.79606 1.62700 1.63386 1.80625 2.89374 3.02376 2.89411 2.94775 3.07642 2.88905 2.91382 3.07171 3.07915 2.96115 2.94120 3.16998 3.21054 3.02853 3.10451 2.99533 3.21623 3.05630 3.05356 3.30127 3.22906 3.22568 0.54727 2.54896 -1.58024 -3.11707 1.02611 1.09146 -1.04856 -1.02274 3.12043 1.79149 0.10028 -1.76642 -1.14084 0.57794 2.98796 -1.57644 2.64369 1.00326 -0.57786 -2.21828 1.19375 -0.44668 -1.27648 0.66470 -3.06914 -1.12796 1.74126 -2.60074 -0.46459 -2.26074 1.15695 -0.63919 2.73140 0.93525 -1.43248 0.36631 0.29530 2.09409 1.37072 -0.22204 -0.44202 -2.03478 1.20000 -0.46817 3.06055 1.39239 1.48066 -0.32567 -0.18562 -1.99195 0.22531 1.85565 -1.58314 0.04720 -1.42452 0.18956 0.41899 2.03307 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00005 0.00002 -0.00007 0.00010 -0.00034 0.00002 0.00042 -0.00002 -0.00005 0.00000 -0.00012 0.00002 0.00000 0.00001 -0.00055 0.00014 -0.00001 0.00003 0.00018 0.00000 -0.00011 0.00003 -0.00018 0.00000 0.00035 -0.00001 0.00001 0.00057 -0.00003 0.00002 0.00001 0.00003 -0.00000 0.00003 0.00003 0.00000 -0.00004 -0.00001 -0.00028 -0.00020 -0.00010 0.00016 -0.00005 -0.00005 -0.00040 0.00001 0.00049 -0.00009 -0.00014 -0.00014 0.00009 0.00001 0.00010 -0.00066 0.00021 0.00001 -0.00031 -0.00003 -0.00040 0.00004 -0.00009 0.00005 0.00011 -0.00020 -0.00038 -0.00008 0.00026 -0.00024 -0.00005 -0.00014 0.00027 0.00013 0.00020 0.00003 0.00018 0.00018 0.00007 -0.00004 -0.00037 -0.00023 -0.00006 -0.00032 0.00025 0.00020 0.00024 -0.00034 0.00012 0.00038 0.00012 -0.00013 0.00012 -0.00016 -0.00014 -0.00012 0.00040 0.00043 0.00042 0.00044 0.00046 0.00048 0.00006 0.00010 -0.00038 -0.00025 -0.00009 -0.00012 0.00004 0.00011 0.00024 0.00013 0.00026 0.00012 0.00024 0.00057 -0.00011 0.00057 -0.00011 0.00099 0.00030 0.00027 0.00034 0.00023 0.00030 0.00019 0.00026 -0.00019 -0.00017 -0.00033 -0.00030 0.00000 -0.00002 -0.00008 -0.00010 0.00012 0.00007 0.00007 0.00002 0.00041 0.00047 0.00021 0.00026 -0.00007 -0.00029 -0.00006 -0.00028 0.00001 -0.00040 -0.00008 -0.00049 -0.00003 -0.00011 0.00009 0.00002 -0.00010 0.00001 0.00030 0.00000 0.00023 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00028 0.00007 0.00001 -0.00002 -0.00011 -0.00000 -0.00007 -0.00003 0.00019 -0.00001 -0.00004 -0.00002 0.00001 -0.00037 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00007 -0.00014 -0.00008 0.00009 0.00005 0.00018 -0.00005 -0.00038 0.00005 0.00023 -0.00013 -0.00018 -0.00026 -0.00003 0.00001 -0.00011 -0.00006 0.00002 -0.00001 0.00012 0.00002 -0.00005 -0.00002 -0.00004 0.00009 -0.00009 -0.00001 -0.00009 0.00004 0.00007 -0.00007 0.00001 0.00009 0.00002 -0.00024 0.00015 0.00039 -0.00010 -0.00012 -0.00033 -0.00011 0.00039 0.00005 0.00017 -0.00004 -0.00010 0.00020 0.00017 -0.00023 -0.00034 -0.00004 -0.00046 -0.00006 -0.00001 -0.00009 -0.00006 -0.00014 0.00006 -0.00001 -0.00002 -0.00008 0.00001 -0.00005 0.00018 0.00001 -0.00024 0.00011 -0.00003 0.00017 0.00003 -0.00039 -0.00017 -0.00008 0.00014 -0.00008 0.00014 -0.00012 -0.00023 -0.00016 -0.00027 0.00008 -0.00003 0.00004 -0.00001 -0.00001 -0.00006 -0.00017 -0.00022 0.00022 0.00022 -0.00006 -0.00005 -0.00018 -0.00016 -0.00011 -0.00009 0.00038 0.00025 0.00038 0.00025 -0.00015 -0.00016 -0.00015 -0.00017 0.00015 0.00009 0.00013 0.00007 -0.00005 -0.00014 -0.00007 -0.00016 -0.00008 -0.00009 0.00002 0.00012 -0.00044 0.00002 0.00072 -0.00001 0.00019 -0.00002 -0.00010 0.00001 -0.00002 0.00002 -0.00027 0.00021 -0.00001 0.00001 0.00007 -0.00000 -0.00018 0.00000 0.00001 -0.00000 0.00030 -0.00003 0.00003 0.00020 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00006 0.00001 -0.00003 -0.00008 -0.00042 -0.00028 -0.00002 0.00021 0.00013 -0.00010 -0.00078 0.00005 0.00072 -0.00023 -0.00031 -0.00040 0.00006 0.00002 -0.00001 -0.00072 0.00023 0.00000 -0.00019 -0.00001 -0.00045 0.00003 -0.00013 0.00014 0.00002 -0.00022 -0.00048 -0.00004 0.00032 -0.00031 -0.00004 -0.00005 0.00030 -0.00011 0.00035 0.00043 0.00008 0.00006 -0.00026 -0.00015 0.00002 -0.00018 0.00011 -0.00036 0.00016 0.00040 0.00041 -0.00057 -0.00022 0.00035 -0.00034 -0.00019 0.00011 -0.00024 -0.00021 -0.00026 0.00046 0.00042 0.00040 0.00036 0.00047 0.00042 0.00025 0.00011 -0.00061 -0.00014 -0.00012 0.00005 0.00007 -0.00028 0.00006 0.00005 0.00039 0.00004 0.00038 0.00046 -0.00034 0.00041 -0.00038 0.00107 0.00028 0.00031 0.00033 0.00022 0.00024 0.00001 0.00004 0.00002 0.00005 -0.00039 -0.00035 -0.00018 -0.00018 -0.00018 -0.00019 0.00050 0.00032 0.00046 0.00027 0.00026 0.00030 0.00006 0.00010 0.00007 -0.00021 0.00007 -0.00021 -0.00004 -0.00054 -0.00016 -0.00065 2.70807 2.72622 2.69165 2.69474 3.51913 1.82284 3.50148 1.83158 3.49577 1.85261 3.43719 1.85728 1.85638 1.83779 3.60515 3.49455 1.85264 1.84605 3.51999 1.82382 3.51671 1.85326 3.50705 1.83374 3.51052 1.85030 1.84959 3.44588 1.85858 1.83131 1.85346 1.83414 1.87952 1.88599 1.88878 1.85895 1.96405 1.98270 2.13402 1.95152 1.99299 1.87991 1.68054 1.61808 2.71840 1.79356 1.86592 1.55390 1.63219 1.73106 1.80702 1.83492 1.63779 1.94290 1.65858 1.79272 1.71882 1.81340 1.73341 1.57455 1.83819 1.65711 1.70514 1.61585 1.61944 1.79603 1.62732 1.63354 1.80621 2.89369 3.02406 2.89400 2.94810 3.07685 2.88913 2.91387 3.07146 3.07900 2.96117 2.94102 3.17009 3.21018 3.02869 3.10491 2.99574 3.21566 3.05608 3.05390 3.30093 3.22887 3.22579 0.54702 2.54876 -1.58050 -3.11661 1.02652 1.09186 -1.04820 -1.02227 3.12086 1.79173 0.10039 -1.76703 -1.14098 0.57782 2.98802 -1.57637 2.64341 1.00333 -0.57781 -2.21789 1.19379 -0.44630 -1.27603 0.66436 -3.06873 -1.12834 1.74234 -2.60046 -0.46428 -2.26040 1.15717 -0.63895 2.73141 0.93529 -1.43246 0.36636 0.29491 2.09374 1.37054 -0.22222 -0.44220 -2.03497 1.20050 -0.46785 3.06101 1.39266 1.48092 -0.32536 -0.18556 -1.99185 0.22538 1.85544 -1.58307 0.04699 -1.42457 0.18902 0.41883 2.03243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001337 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.113012e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4331 1.4427 1.4244 1.4259 1.8625 0.9646 1.8525 0.9692 1.8498 0.9804 1.8189 0.9828 0.9824 0.9725 1.9079 1.8491 0.9804 0.9769 1.8627 0.9651 1.8611 0.9807 1.8558 0.9704 1.8575 0.9792 0.9787 1.8234 0.9835 0.9691 0.9808 0.9706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 8 8 8 11 11 14 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 23 11 14 15 14 15 15 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 107.6867 108.0584 108.2157 106.5089 112.5334 113.6046 122.2945 111.8301 114.1908 107.6986 96.2805 92.7151 155.7978 102.7604 106.8681 89.0449 93.5357 99.2053 103.5316 105.1321 93.8387 111.3611 95.0164 102.7151 98.4915 103.9004 99.3428 90.2136 105.3281 94.937 97.6959 92.5942 92.8145 102.9069 93.2202 93.6131 103.4904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 12 10 12 2 10 18 5 16 22 20 10 12 10 12 2 10 18 5 16 22 8 9 11 13 14 15 19 23 24 26 29 8 9 11 13 14 15 19 23 24 26 16 20 25 18 10 12 28 22 22 25 28 16 20 25 18 10 12 28 22 22 25 5 1 1 1 9 4 1 9 1 1 1 5 1 1 1 9 4 1 9 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.7989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.249 165.8202 168.8937 176.2661 165.5305 166.9494 175.9962 176.4225 169.6615 168.5181 181.6267 183.9506 173.5222 177.8754 171.6198 184.2762 175.1134 174.9561 189.1488 185.0115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 8 8 11 11 14 14 11 11 14 14 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 2 2 2 5 5 5 5 5 5 10 10 10 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 14 14 14 6 23 6 23 6 23 8 11 15 24 26 24 26 9 13 9 13 9 13 17 24 17 24 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 31.3562 146.0449 -90.541 -178.5948 58.7915 62.5359 -60.0778 -58.5985 178.7877 102.6445 5.7455 -101.2082 -65.3654 33.1135 171.1977 -90.3234 151.4723 57.4827 -33.1088 -127.0984 68.3968 -25.5928 -73.1371 38.0846 -175.8489 -64.6271 99.7671 -149.0112 -26.619 -129.5306 66.2886 -36.6231 156.4977 53.586 -82.0752 20.9879 16.9193 119.9825 78.5363 -12.722 -25.3259 -116.5843 68.755 -26.8239 175.3568 79.7778 84.8354 -18.6594 -10.6353 -114.1301 12.9091 106.321 -90.7075 2.7044 -81.6192 10.8611 24.0063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0321685685 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8947,-1.3082,.6449;-.1476,-.2238,1.1565;-.7626,-1.3255,-.7692;-.3246,-2.4998,1.1302;-2.2563,-1.1322,1.0611;-2.829,-1.8296,.7284;2.3172,.1115,1.7507;-1.1296,3.0864,.7149;2.2729,-.1635,-1.791;.222,2.2495,-.2917;-.3845,1.9922,-1.0241;2.8334,1.309,-1.0084;3.04,.8806,-.1528;.2069,1.4718,.2838;1.9784,1.7446,-.8464;-1.9433,3.3682,1.1726;-2.2791,4.0893,.6319;3.1849,-.0894,1.3872;3.068,-.9749,.9797;1.9517,-1.0312,-2.1263;1.0173,-1.046,-1.8912;-3.3859,1.2369,.0167;-3.0351,.4184,.4147;-2.9508,1.9594,.5096;-1.6457,1.386,-2.0968;-2.3376,1.3346,-1.3983;-1.3365,.4783,-2.1793;2.7275,-2.4782,.0912;2.478,-2.0326,-.7476;1.8865,-2.7435,.4771; 0.000000 1.412748 0.000000 1.420399 2.302339 0.000000 1.407300 2.283046 2.275640 0.000000 1.434646 2.298005 2.370426 2.367844 0.000000 2.005076 3.154623 2.601349 2.623499 0.961796 0.000000 3.681642 2.557476 4.230864 3.766013 4.789464 5.594283 0.000000 4.401424 3.480900 4.669357 5.659174 4.380157 5.201429 4.669403 0.000000 4.156586 3.814493 3.407082 4.553921 5.439329 5.928910 3.552635 5.330904 0.000000 3.844663 2.889855 3.738795 4.987649 4.405431 5.194979 3.623905 1.881575 3.503863 0.000000 3.733457 3.118032 3.348982 4.982272 4.196906 4.863448 4.305322 2.185565 3.506693 0.985075 0.000000 4.845758 3.990304 4.464178 5.390097 6.012227 6.702926 3.051727 4.672667 1.759275 2.866639 3.289587 0.000000 4.572644 3.618719 4.439238 4.938996 5.794477 6.524327 2.176556 4.796302 2.088613 3.136073 3.704343 0.978909 0.000000 3.012039 1.939716 3.142295 4.095446 3.667776 4.507061 2.907853 2.139894 3.353657 0.967585 1.526800 2.931581 2.926878 0.000000 4.449437 3.522175 4.116347 5.217748 5.463190 6.193932 3.086492 3.727931 2.149406 1.909867 2.382408 0.973125 1.534481 2.118834 0.000000 4.821513 4.015889 5.215018 6.087365 4.512669 5.291399 5.393740 0.975166 6.247564 2.843201 3.024676 5.640314 5.725264 3.001647 4.700167 0.000000 5.572250 4.839583 5.795162 6.890954 5.239174 5.945157 6.180711 1.527798 6.684129 3.239308 3.275619 6.046304 6.261409 3.626712 5.080260 0.961830 0.000000 4.322015 3.343212 4.664881 4.265320 5.549833 6.295199 0.962005 5.399302 3.307277 4.131371 4.784128 2.796017 1.825740 3.538813 3.131723 6.188671 6.920097 0.000000 3.990731 3.306885 4.225525 3.722545 5.327215 5.963878 1.529163 5.846722 2.994587 4.484815 4.973819 3.037120 2.174018 3.828378 3.452177 6.634235 7.372867 0.981788 0.000000 3.982215 3.979438 3.048848 4.235905 5.279873 5.625084 4.058358 5.875478 0.984055 4.137718 3.976606 2.739257 2.955298 3.888105 3.056739 6.738548 7.192114 3.840864 3.301011 0.000000 3.186834 3.364771 2.122423 3.611450 4.409058 4.719079 4.036460 5.336477 1.537996 3.748563 3.456563 3.102240 3.290193 3.424409 3.130962 6.134924 6.603321 4.044950 3.528839 0.963670 0.000000 3.616339 3.730841 3.750374 4.957225 2.824749 3.196802 6.066168 2.999879 6.103293 3.759927 3.265323 6.303554 6.438018 3.610385 5.456887 2.821346 3.120895 6.841976 6.889977 6.182705 5.314053 0.000000 2.759558 3.049613 3.099520 4.046528 1.851650 2.279042 5.525022 3.292335 5.777336 3.802662 3.401881 6.103816 6.119026 3.411370 5.336975 3.235464 3.754282 6.316000 6.285514 5.781451 4.886987 0.975393 0.000000 3.863018 3.611479 4.149056 5.212148 3.216228 3.797171 5.719029 2.151615 6.089897 3.285279 2.989954 6.015346 6.123190 3.203187 5.116834 1.854639 2.236739 6.528032 6.712482 6.318720 5.526504 0.976854 1.546205 0.000000 3.916520 3.926790 3.145559 5.220897 4.084874 4.440852 5.668516 3.326202 4.224905 2.737206 1.763227 4.610064 5.098112 3.017722 3.850476 3.834908 3.892911 6.135929 6.103910 4.334140 3.612257 2.741711 3.028811 2.970764 0.000000 3.638777 3.708319 3.154785 5.014761 3.484288 3.843953 5.751439 2.998966 4.863633 2.934774 2.094567 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0.970577 1.532371 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0842,1.5838,-.2421;.0028,.4408,-1.1028;.2408,1.1044,1.1096;1.2778,2.2926,-.561;-1.1019,2.3565,-.4139;-1.092,3.1542,.1283;1.5316,-.5677,-1.862;-2.753,-1.7125,-.9829;2.0279,-1.5193,1.3711;-1.1371,-1.9496,-.1143;-1.4276,-1.5909,.7529;1.5786,-2.8087,.1694;1.909,-2.2947,-.5972;-.739,-1.174,-.5451;.6126,-2.6661,.141;-3.5612,-1.351,-1.4039;-4.2729,-1.9442,-1.1336;2.3813,-1.0334,-1.8839;2.9535,-.4648,-1.3261;2.2592,-.7368,1.9191;1.5209,-.1241,1.774;-3.4546,.9387,.2584;-2.6667,1.4391,-.0375;-3.5495,.2038,-.3811;-1.9503,-.4813,2.1366;-2.5743,.016,1.5616;-1.1393,.0465,2.0833;3.6473,.7103,-.0683;3.2877,.1999,.6881;2.967,1.3831,-.2314; 0.5948182 0.3743391 0.3155875 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.82D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -1.92083710e+00 4.47127215e-01 2.06612829e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.005511409 0.001359906 0.001141019 0.006936822 0.008798000 0.002382825 0.002028935 0.001647273 -0.010358065 0.005694518 -0.010095584 0.003267000 -0.004309261 0.002771576 0.001234458 -0.000812560 -0.002151228 -0.000596695 -0.004031053 0.001133280 0.002018319 0.003417172 -0.001090227 -0.002052928 0.000539524 0.001678892 0.000045681 0.001602846 0.002073380 0.000056774 -0.000402484 0.000518767 -0.000576041 0.002336337 0.000390326 -0.002145460 0.000935997 -0.000753034 0.002020900 -0.000168208 -0.003764211 0.002685783 -0.003387647 0.002205332 0.000296611 -0.001626349 -0.001619377 0.002779282 -0.001536347 0.003605590 -0.001259351 0.003319466 0.001487249 -0.000174032 -0.000095970 -0.002282171 -0.000746999 0.002391885 -0.001856755 -0.002002423 -0.005596650 -0.000302111 0.001532007 -0.002624345 0.001514293 -0.001898014 0.002143299 -0.004040171 0.001749683 0.000501379 0.001917926 0.001486461 0.000037209 0.003013779 -0.002341216 -0.001584853 -0.000374600 0.001043314 0.001495861 -0.004561865 -0.000229362 0.003755761 -0.000693916 0.000522787 -0.000376732 0.000613336 -0.002055990 -0.005073142 -0.001143652 0.002173670 0.010358065 0.002966291 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59474461224 -1012.59474523456 -0.000000622325 -1012.59474523381 0.000000000752 -1012.59474524236 -0.000000008552 -1012.59474524249 -0.000000000131 -1012.59474524247 0.000000000020 -1012.59474524 6 1.009318799551e+03 -4.563225147594e+03 1.467578142559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29781S Tue Aug 1 18:54:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.997166 -0.480998 -0.485910 -0.469285 -0.783057 0.308823 0.308604 0.388749 0.425681 -0.785103 0.423718 -0.821917 0.396243 0.335728 0.412178 -0.705623 0.308098 -0.714801 0.407470 -0.751000 0.318846 -0.810174 0.407109 0.398374 -0.713488 0.394388 0.309259 -0.736531 0.400215 0.317239 -1.00000 -24.65178 -24.64694 -24.64353 -19.12451 -19.12326 -19.11811 -19.11762 -19.11738 -19.11519 -19.11471 -19.11318 -19.11142 -6.85642 -1.20057 -1.15991 -1.15408 -1.02325 -1.01762 -1.00939 -1.00817 -1.00462 -1.00414 -1.00057 -0.99097 -0.98963 -0.58057 -0.53844 -0.53223 -0.53132 -0.52811 -0.52427 -0.52179 -0.52067 -0.51800 -0.51587 -0.49840 -0.49328 -0.43861 -0.43502 -0.42563 -0.41516 -0.41051 -0.40812 -0.40192 -0.39937 -0.39571 -0.39272 -0.38965 -0.38677 -0.38156 -0.37297 -0.35556 -0.32539 -0.32186 -0.31953 -0.31873 -0.31792 -0.31692 -0.31514 -0.31072 -0.31028 -0.00332 0.02318 0.02520 0.03359 0.06281 0.07661 0.07923 0.08432 0.09105 0.11083 0.11599 0.12561 0.12874 0.13196 0.13691 0.14177 0.14939 0.15251 0.16145 0.16725 0.17125 0.17311 0.17767 0.18018 0.18625 0.18871 0.19615 0.20751 0.21238 0.21651 0.21893 0.22464 0.23036 0.23650 0.24376 0.24525 0.24829 0.25127 0.25828 0.26109 0.26526 0.26702 0.27085 0.27098 0.27365 0.27819 0.28174 0.28475 0.29397 0.29940 0.30313 0.31061 0.31998 0.33180 0.34225 0.34654 0.35509 0.38178 0.39647 0.40447 0.42890 0.43175 0.45773 0.46598 0.47841 0.49352 0.49610 0.49850 0.50914 0.51133 0.51997 0.52345 0.53116 0.53783 0.54210 0.55325 0.55804 0.56419 0.57270 0.57831 0.58323 0.59837 0.60515 0.61647 0.63734 0.64783 0.65282 0.65827 0.66935 0.67774 0.68810 0.70053 0.71070 0.77840 0.95044 0.96353 0.96768 0.97592 0.98056 0.98835 0.99496 0.99876 1.00726 1.02057 1.02841 1.03657 1.03896 1.04678 1.05755 1.05905 1.06395 1.06822 1.07428 1.08051 1.08065 1.09028 1.11227 1.11938 1.12034 1.13222 1.15131 1.17626 1.18292 1.23715 1.24815 1.25112 1.25470 1.27224 1.28025 1.28850 1.31644 1.31949 1.33307 1.33957 1.34867 1.36636 1.36835 1.37181 1.38143 1.39780 1.40321 1.40619 1.41177 1.42317 1.43352 1.44233 1.45489 1.45631 1.47000 1.48134 1.48975 1.49536 1.50236 1.51417 1.52540 1.53118 1.53584 1.54809 1.55760 1.57015 1.58268 1.59506 1.61280 1.62477 1.65205 1.66050 1.69334 1.69634 1.71351 1.73141 1.74455 1.75570 1.75743 1.77018 1.78338 1.80761 1.81654 1.84148 2.00942 2.03160 2.04808 2.08467 2.11658 2.16133 2.16572 2.20087 2.21453 2.22855 2.26141 2.26984 2.28982 2.30131 2.30546 2.35420 2.37084 2.38116 2.39257 2.41057 2.44351 2.45444 2.48290 2.56853 2.64233 2.64511 2.68674 2.69162 2.69672 2.71182 2.71829 2.72547 2.73908 2.74414 2.75989 2.77272 2.77810 2.78690 2.80233 2.81614 3.07613 3.08361 3.09227 3.10451 3.11908 3.11991 3.13187 3.13471 3.14247 3.14484 3.14846 3.15384 3.16208 3.16298 3.17350 3.17592 3.21089 3.21520 3.23972 3.30141 3.33033 3.34320 3.35006 3.35330 3.37516 3.37975 3.39807 3.52812 3.67057 3.68892 3.72289 3.72760 3.74101 3.76063 3.77162 3.79177 3.79619 3.81543 3.82987 3.83715 3.83988 3.85066 3.86524 3.88347 3.91557 3.92092 3.92918 3.93271 3.93448 3.94308 3.94621 3.95302 3.96406 3.97980 4.09730 4.20039 4.22807 4.35435 4.64996 4.66965 5.00830 5.02977 5.03909 5.04793 5.05261 5.06907 5.08211 5.08506 5.19765 5.29919 5.33854 5.35587 5.41002 5.42161 5.42631 5.44493 5.47158 5.49505 5.56597 5.66342 5.68130 5.68927 5.69479 5.71730 5.72539 5.74464 5.75867 6.31817 6.37813 6.40966 6.46969 6.51686 6.52512 6.59882 6.65741 6.66169 14.54945 49.87370 49.90501 49.91087 49.92152 49.92690 49.92967 49.94671 49.96453 49.97055 66.83965 66.85320 66.85466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.016633 -0.469191 -0.494962 -0.473026 -0.745215 0.314132 0.318213 0.394134 0.410191 -0.765826 0.398153 -0.799033 0.388604 0.336180 0.397482 -0.729123 0.318810 -0.721591 0.382155 -0.750731 0.318182 -0.801400 0.396437 0.404792 -0.721356 0.383759 0.319761 -0.738335 0.387291 0.324878 -1.00000 -2.09822600e+00 7.12453732e-01 4.27561758e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3332 1.8109 0.1087 5.6333 -130.2545 -100.2003 -110.4350 13.3656 1.7438 5.9391 -16.6246 13.4297 3.1949 13.3656 1.7438 5.9391 -84.6635 65.8810 -14.2725 -50.2507 -42.4438 -9.6462 -1.2315 23.2059 10.7618 -5.0342 -3032.2681 -1387.7383 -925.1460 235.6683 51.4744 103.5538 52.8169 15.4164 9.3180 -659.8336 -736.1883 -374.5899 8.3881 3.1995 21.9977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5947452 4.663E-9 1.551E-5 -13.6681163,13.0558979,0.6122184,7.8329517,2.7862269,1.0158754 C01 [X(B1F3H17O9)] -2.1156421 0.6242604 0.2152397 -0.000020325 0.000055345 -0.000038533 -0.000005064 -0.000018609 -0.000008646 0.000007941 -0.000001802 0.000018186 0.000009650 -0.000041405 0.000006924 0.000012029 -0.000001003 -0.000008324 0.000003895 -0.000015162 -0.000014642 -0.000012017 -0.000009908 0.000005903 -0.000015925 0.000001564 0.000018877 0.000000906 -0.000008476 0.000016118 -0.000031533 0.000010261 -0.000017949 0.000015577 -0.000000707 0.000010539 0.000017627 0.000024170 0.000014719 -0.000000439 -0.000011873 0.000010273 0.000009685 -0.000015673 0.000007892 0.000011155 -0.000013572 0.000014167 0.000023522 0.000002804 0.000009909 -0.000019040 -0.000015046 -0.000003770 0.000003527 -0.000007105 -0.000008283 -0.000010635 0.000011956 0.000027429 -0.000009493 0.000013436 -0.000003432 0.000011202 0.000003923 -0.000001889 0.000005321 -0.000025808 -0.000020311 -0.000024375 0.000027391 -0.000011016 0.000009455 0.000011999 -0.000015255 -0.000003419 0.000007243 -0.000022345 -0.000008109 0.000007905 0.000016143 0.000015123 0.000007957 0.000001580 -0.000016451 0.000000905 -0.000013405 0.000005282 -0.000008621 0.000009678 0.000014928 0.000007908 -0.000000536 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.732,-1.2229,.6061;-.0246,-.1063,1.1598;-.5742,-1.1747,-.8271;-.0877,-2.4151,1.0444;-2.0967,-1.1302,1.009;-2.6187,-1.872,.681;1.9102,-.0377,1.5868;-1.1231,3.1715,.6168;2.2806,-.1482,-1.7978;.1803,2.278,-.3448;-.4033,2.0002,-1.0845;2.8257,1.3581,-.9361;2.9469,.8971,-.0794;.1559,1.5082,.2489;1.9614,1.8024,-.8363;-1.9103,3.4218,1.1447;-2.2149,4.2545,.7635;2.8648,-.148,1.4602;2.926,-1.0315,1.039;1.9473,-1.0057,-2.1436;1.0322,-1.0464,-1.8233;-3.3629,1.2285,.0976;-2.9407,.431,.4776;-2.9282,1.9864,.5386;-1.6773,1.1612,-2.1297;-2.3614,1.2253,-1.4261;-1.2929,.2845,-1.9787;2.6341,-2.5966,.0853;2.4887,-2.12,-.7596;1.7368,-2.7153,.4356; Gaussian 16 GINC-CIBELES2-163 LAMSABHI Optimization acidity/ CONF87 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.732,-1.2229,.6061;-.0246,-.1063,1.1598;-.5742,-1.1747,-.8271;-.0877,-2.4151,1.0444;-2.0967,-1.1302,1.009;-2.6187,-1.872,.681;1.9102,-.0377,1.5868;-1.1231,3.1715,.6168;2.2806,-.1482,-1.7978;.1803,2.278,-.3448;-.4033,2.0002,-1.0845;2.8257,1.3581,-.9361;2.9469,.8971,-.0794;.1559,1.5082,.2489;1.9614,1.8024,-.8363;-1.9103,3.4218,1.1447;-2.2149,4.2545,.7635;2.8648,-.148,1.4602;2.926,-1.0315,1.039;1.9473,-1.0057,-2.1436;1.0322,-1.0464,-1.8233;-3.3629,1.2285,.0976;-2.9407,.431,.4776;-2.9282,1.9864,.5386;-1.6773,1.1612,-2.1297;-2.3614,1.2253,-1.4261;-1.2929,.2845,-1.9787;2.6341,-2.5966,.0853;2.4887,-2.12,-.7596;1.7368,-2.7153,.4356; Optimization acidity/ CONF87 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF87/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 14 6 23 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4331 1.4427 1.4244 1.4259 1.8625 0.9646 1.8525 0.9692 1.8498 0.9804 1.8189 0.9828 0.9824 0.9725 1.9079 1.8491 0.9804 0.9769 1.8627 0.9651 1.8611 0.9807 1.8558 0.9704 1.8575 0.9792 0.9787 1.8234 0.9835 0.9691 0.9808 0.9706 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 8 8 8 11 11 14 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 19 19 29 1 1 1 1 1 1 2 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 14 6 23 23 11 14 15 14 15 15 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 107.6867 108.0584 108.2157 106.5089 112.5334 113.6046 122.2945 111.8301 114.1908 107.6986 96.2805 92.7151 155.7978 102.7604 106.8681 89.0449 93.5357 99.2053 103.5316 105.1321 93.8387 111.3611 95.0164 102.7151 98.4915 103.9004 99.3428 90.2136 105.3281 94.937 97.6959 92.5942 92.8145 102.9069 93.2202 93.6131 103.4904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 2 10 18 5 16 22 20 10 12 10 12 2 10 18 5 16 22 20 8 9 11 13 14 15 19 23 24 26 29 8 9 11 13 14 15 19 23 24 26 29 16 20 25 18 10 12 28 22 22 25 28 16 20 25 18 10 12 28 22 22 25 28 5 1 1 1 9 4 1 9 1 1 1 5 1 1 1 9 4 1 9 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.7989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.249 165.8202 168.8937 176.2661 165.5305 166.9494 175.9962 176.4225 169.6615 168.5181 181.6267 183.9506 173.5222 177.8754 171.6198 184.2762 175.1134 174.9561 189.1488 185.0115 184.8177 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 5 2 2 3 3 4 4 1 1 1 1 1 6 6 8 8 11 11 14 14 11 11 14 14 15 15 8 8 14 14 15 15 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 21 21 23 23 24 24 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 2 2 2 5 5 5 5 5 5 10 10 10 22 22 22 22 12 12 12 12 12 12 16 16 16 16 16 16 25 25 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 28 28 28 28 25 25 25 25 14 14 14 6 23 6 23 6 23 8 11 15 24 26 24 26 9 13 9 13 9 13 17 24 17 24 17 24 26 27 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 29 30 29 30 19 30 19 30 11 27 11 27 31.3562 146.0449 -90.541 -178.5948 58.7915 62.5359 -60.0778 -58.5985 178.7877 102.6445 5.7455 -101.2082 -65.3654 33.1135 171.1977 -90.3234 151.4723 57.4827 -33.1088 -127.0984 68.3968 -25.5928 -73.1371 38.0846 -175.8489 -64.6271 99.7671 -149.0112 -26.619 -129.5306 66.2886 -36.6231 156.4977 53.586 -82.0752 20.9879 16.9193 119.9825 78.5363 -12.722 -25.3259 -116.5843 68.755 -26.8239 175.3568 79.7778 84.8354 -18.6594 -10.6353 -114.1301 12.9091 106.321 -90.7075 2.7044 -81.6192 10.8611 24.0063 116.4866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00103 0.00120 0.00134 0.00197 0.00230 0.00257 0.00277 0.00334 0.00356 0.00384 0.00422 0.00483 0.00585 0.00651 0.00672 0.00712 0.00757 0.00817 0.00859 0.00901 0.00922 0.00991 0.01028 0.01044 0.01069 0.01157 0.01207 0.01317 0.01355 0.01421 0.01456 0.01606 0.01659 0.01688 0.01719 0.01763 0.01797 0.01814 0.01884 0.02082 0.02181 0.02426 0.02591 0.03317 0.04298 0.04346 0.04549 0.05179 0.05586 0.05803 0.06298 0.06519 0.06905 0.07087 0.07729 0.08087 0.11217 0.12854 0.15857 0.17633 0.22075 0.22714 0.29488 0.35933 0.38193 0.42822 0.43381 0.44342 0.44752 0.45493 0.45817 0.46281 0.46496 0.47263 0.47684 0.49693 0.49842 0.50308 0.50668 0.50807 0.52684 0.52983 1.46886 Angle between quadratic step and forces= 68.33 degrees. 1 2 3 0.00139175 0.00000351 0.00000000 0.00000183 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.70815 2.72631 2.69163 2.69462 3.51956 1.82281 3.50075 1.83159 3.49559 1.85263 3.43729 1.85727 1.85639 1.83778 3.60542 3.49433 1.85265 1.84603 3.51991 1.82382 3.51689 1.85326 3.50704 1.83374 3.51021 1.85033 1.84957 3.44568 1.85858 1.83129 1.85347 1.83412 1.87949 1.88597 1.88872 1.85893 1.96408 1.98277 2.13444 1.95180 1.99300 1.87970 1.68041 1.61818 2.71918 1.79351 1.86520 1.55413 1.63251 1.73146 1.80697 1.83490 1.63779 1.94362 1.65835 1.79272 1.71900 1.81340 1.73386 1.57452 1.83832 1.65696 1.70512 1.61607 1.61992 1.79606 1.62700 1.63386 1.80625 2.89374 3.02376 2.89411 2.94775 3.07642 2.88905 2.91382 3.07171 3.07915 2.96115 2.94120 3.16998 3.21054 3.02853 3.10451 2.99533 3.21623 3.05630 3.05356 3.30127 3.22906 3.22568 0.54727 2.54896 -1.58024 -3.11707 1.02611 1.09146 -1.04856 -1.02274 3.12043 1.79149 0.10028 -1.76642 -1.14084 0.57794 2.98796 -1.57644 2.64369 1.00326 -0.57786 -2.21828 1.19375 -0.44668 -1.27648 0.66470 -3.06914 -1.12796 1.74126 -2.60074 -0.46459 -2.26074 1.15695 -0.63919 2.73140 0.93525 -1.43248 0.36631 0.29530 2.09409 1.37072 -0.22204 -0.44202 -2.03478 1.20000 -0.46817 3.06055 1.39239 1.48066 -0.32567 -0.18562 -1.99195 0.22531 1.85565 -1.58314 0.04720 -1.42452 0.18956 0.41899 2.03307 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00022 0.00025 -0.00009 -0.00030 0.00001 0.00117 0.00005 0.00040 -0.00003 0.00115 -0.00008 -0.00009 0.00002 0.00185 0.00105 0.00005 -0.00008 -0.00104 0.00000 -0.00024 -0.00011 0.00137 -0.00001 0.00109 -0.00009 0.00007 -0.00146 0.00011 -0.00003 -0.00008 -0.00002 -0.00003 -0.00004 0.00005 -0.00001 0.00012 -0.00010 -0.00147 -0.00015 -0.00004 0.00055 0.00051 0.00017 -0.00212 0.00015 0.00181 -0.00104 -0.00072 -0.00175 0.00006 -0.00001 -0.00049 -0.00395 0.00032 -0.00008 0.00045 0.00006 -0.00047 -0.00034 -0.00021 0.00082 0.00008 -0.00038 -0.00098 0.00002 0.00013 -0.00137 0.00005 0.00023 0.00009 0.00011 0.00066 0.00219 -0.00017 -0.00112 -0.00103 0.00014 0.00071 -0.00037 0.00026 -0.00071 -0.00042 0.00007 0.00066 -0.00053 -0.00061 0.00065 -0.00072 -0.00043 0.00025 -0.00150 -0.00155 -0.00166 0.00133 0.00074 0.00126 0.00067 0.00125 0.00067 0.00129 0.00083 -0.00104 0.00025 0.00039 0.00007 0.00021 -0.00052 0.00038 0.00076 0.00166 0.00054 0.00144 0.00386 -0.00062 0.00369 -0.00078 0.00524 0.00076 -0.00003 -0.00008 0.00015 0.00011 -0.00074 -0.00079 0.00179 0.00181 -0.00006 -0.00004 -0.00192 -0.00156 -0.00179 -0.00143 0.00130 0.00032 0.00065 -0.00033 -0.00058 -0.00061 -0.00084 -0.00086 0.00091 -0.00048 0.00090 -0.00050 0.00013 -0.00088 0.00005 -0.00095 0.00004 -0.00022 0.00025 -0.00009 -0.00030 0.00001 0.00117 0.00005 0.00040 -0.00003 0.00115 -0.00008 -0.00009 0.00002 0.00185 0.00105 0.00005 -0.00008 -0.00104 0.00000 -0.00024 -0.00011 0.00137 -0.00001 0.00109 -0.00009 0.00007 -0.00146 0.00011 -0.00003 -0.00008 -0.00002 -0.00003 -0.00003 0.00005 -0.00001 0.00012 -0.00010 -0.00147 -0.00015 -0.00005 0.00056 0.00051 0.00017 -0.00212 0.00015 0.00181 -0.00104 -0.00072 -0.00174 0.00006 -0.00001 -0.00049 -0.00395 0.00032 -0.00008 0.00045 0.00006 -0.00047 -0.00034 -0.00021 0.00082 0.00008 -0.00038 -0.00098 0.00002 0.00013 -0.00137 0.00005 0.00023 0.00009 0.00011 0.00066 0.00219 -0.00017 -0.00112 -0.00103 0.00014 0.00071 -0.00037 0.00026 -0.00071 -0.00042 0.00007 0.00066 -0.00053 -0.00061 0.00065 -0.00072 -0.00043 0.00025 -0.00150 -0.00155 -0.00166 0.00133 0.00074 0.00126 0.00067 0.00125 0.00067 0.00129 0.00083 -0.00104 0.00025 0.00039 0.00007 0.00021 -0.00052 0.00038 0.00076 0.00166 0.00054 0.00144 0.00386 -0.00062 0.00369 -0.00078 0.00524 0.00076 -0.00003 -0.00008 0.00015 0.00011 -0.00075 -0.00079 0.00179 0.00181 -0.00006 -0.00004 -0.00192 -0.00156 -0.00179 -0.00143 0.00130 0.00032 0.00065 -0.00033 -0.00058 -0.00061 -0.00084 -0.00086 0.00091 -0.00048 0.00090 -0.00050 0.00013 -0.00088 0.00005 -0.00095 2.70819 2.72609 2.69188 2.69453 3.51926 1.82283 3.50193 1.83165 3.49599 1.85260 3.43844 1.85719 1.85630 1.83780 3.60728 3.49539 1.85270 1.84595 3.51888 1.82383 3.51665 1.85315 3.50841 1.83374 3.51130 1.85024 1.84964 3.44422 1.85869 1.83126 1.85338 1.83410 1.87946 1.88594 1.88877 1.85892 1.96420 1.98268 2.13297 1.95165 1.99296 1.88025 1.68092 1.61835 2.71706 1.79365 1.86701 1.55309 1.63179 1.72971 1.80702 1.83489 1.63730 1.93967 1.65867 1.79264 1.71945 1.81346 1.73339 1.57419 1.83811 1.65778 1.70520 1.61570 1.61894 1.79608 1.62713 1.63249 1.80629 2.89396 3.02386 2.89422 2.94841 3.07861 2.88888 2.91270 3.07069 3.07929 2.96187 2.94083 3.17024 3.20983 3.02811 3.10458 2.99599 3.21570 3.05569 3.05421 3.30055 3.22863 3.22593 0.54577 2.54742 -1.58190 -3.11574 1.02684 1.09271 -1.04789 -1.02148 3.12110 1.79277 0.10111 -1.76746 -1.14059 0.57833 2.98803 -1.57623 2.64317 1.00364 -0.57710 -2.21663 1.19428 -0.44524 -1.27263 0.66408 -3.06545 -1.12874 1.74650 -2.59997 -0.46462 -2.26081 1.15711 -0.63908 2.73065 0.93446 -1.43069 0.36812 0.29524 2.09405 1.36880 -0.22360 -0.44381 -2.03621 1.20130 -0.46784 3.06121 1.39206 1.48008 -0.32628 -0.18646 -1.99281 0.22622 1.85517 -1.58225 0.04670 -1.42440 0.18868 0.41904 2.03212 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.004191 0.001393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.627330e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1073.7577916511 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336552933 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.433090 0.000000 1.442700 2.321940 0.000000 1.424351 2.312578 2.297395 0.000000 1.425932 2.316159 2.385663 2.385078 0.000000 1.996660 3.174338 2.634537 2.614053 0.964591 0.000000 3.057439 1.982579 3.645842 3.152491 4.193194 4.969579 0.000000 4.411765 3.499363 4.612566 5.697855 4.427881 5.261002 4.521128 0.000000 4.001189 3.750071 3.185243 4.338880 5.291796 5.754940 3.406558 5.332505 0.000000 3.740719 2.826810 3.566992 4.901800 4.316637 5.109769 3.476499 1.849785 3.522653 0.000000 3.654364 3.101233 3.189902 4.911936 4.129080 4.797792 4.079369 2.187308 3.511128 0.982361 0.000000 4.657992 3.829001 4.240988 5.162104 5.848456 6.533750 3.025074 4.614358 1.818935 2.862475 3.295569 0.000000 4.301028 3.372287 4.153290 4.630644 5.543686 6.262795 2.173624 4.714018 2.118870 3.103430 3.667578 0.980379 0.000000 2.893889 1.862474 2.981390 4.010542 3.551449 4.394418 2.693895 2.130237 3.383296 0.972511 1.527363 2.924754 2.875867 0.000000 4.299722 3.401753 3.910600 5.052106 5.336059 6.064766 3.042996 3.674215 2.198027 1.907909 2.385970 0.976879 1.537403 2.126978 0.000000 4.821969 4.000449 5.176981 6.115700 4.557773 5.361063 5.173002 0.980370 6.242355 2.810255 3.043227 5.569391 5.609354 2.955311 4.640809 0.000000 5.676759 4.896036 5.890568 7.006302 5.391556 6.140364 6.009768 1.544857 6.793689 3.297279 3.432069 6.056854 6.215046 3.664461 5.100399 0.965125 0.000000 3.849942 2.905296 4.255919 3.745662 5.077877 5.800740 0.969237 5.256790 3.309970 4.043556 4.665974 2.830599 1.862658 3.398277 3.145527 5.970349 6.758051 0.000000 3.688504 3.094621 3.969133 3.316137 5.023760 5.619483 1.523034 5.851364 3.040341 4.517358 4.978423 3.101775 2.229518 3.840223 3.532425 6.575186 7.378808 0.980704 0.000000 3.845370 3.950922 2.849493 4.036248 5.129172 5.438524 3.854122 5.873304 0.982825 4.140136 3.960108 2.795892 2.980101 3.905435 3.097534 6.730276 7.310625 3.816425 3.329737 0.000000 3.007591 3.301412 1.894559 3.369186 4.221254 4.503612 3.662901 5.328186 1.538117 3.736751 3.447921 3.128085 3.237962 3.404020 3.154863 6.118154 6.733124 3.866110 3.432033 0.970376 0.000000 3.631739 3.748908 3.795745 4.989973 2.827940 3.241503 5.623785 3.010269 6.110432 3.721799 3.279025 6.275660 6.320997 3.533186 5.436013 2.831398 3.304253 6.521981 6.748651 6.181677 5.308693 0.000000 2.762246 3.042630 3.143405 4.069561 1.852518 2.334255 4.998132 3.291449 5.724945 3.718700 3.367616 6.009078 5.932230 3.286595 5.257188 3.232880 3.902297 5.916474 6.072234 5.729517 4.822946 0.979154 0.000000 3.889410 3.632667 4.171277 5.262918 3.259732 3.873459 5.348458 2.160776 6.094849 3.244731 3.001597 5.972975 6.007097 3.134407 5.082578 1.861057 2.388195 6.242131 6.605293 6.318036 5.519187 0.978748 1.556715 0.000000 3.749951 3.893432 2.893106 5.039070 3.908696 4.241097 5.302812 3.448437 4.182044 2.807830 1.849122 4.662594 5.065225 3.023045 3.914608 3.985768 4.269516 5.935678 6.003198 4.222908 3.508358 2.794114 2.987948 3.060388 0.000000 3.574722 3.731071 3.051769 4.952426 3.398259 3.754943 5.377708 3.081303 4.855243 2.955992 2.133352 5.211876 5.486326 3.036889 4.400908 3.411272 3.740580 6.126227 6.255133 4.904837 4.103088 1.823376 2.142601 2.181886 0.983518 0.000000 3.044318 3.407525 1.992981 4.228448 3.401987 3.671809 4.803774 3.885841 3.604167 2.968837 2.129399 4.382016 4.685993 2.925471 3.768248 4.469774 4.912296 5.412918 5.351353 3.491526 2.683591 3.080096 2.961420 3.450710 0.969078 1.527156 0.000000 3.672762 3.798013 3.625923 2.891558 5.038285 5.335943 3.053952 6.904324 3.108895 5.474292 5.632471 4.088917 3.511556 4.797601 4.544550 7.615448 8.420842 2.817664 1.855847 2.823208 2.934561 7.113078 6.355985 7.221419 6.133103 6.468903 5.289796 0.000000 3.611500 3.749084 3.206153 3.158997 5.013338 5.312495 3.189995 6.552797 2.238099 4.984308 5.044345 3.498825 3.126615 4.429703 3.958441 7.327277 8.067109 2.992934 2.147244 1.857524 2.098920 6.796231 6.125070 6.920325 5.477117 5.929531 4.644185 0.980813 0.000000 2.889859 3.230106 3.050968 1.946647 4.187720 4.443184 2.919714 6.547179 3.445788 5.288153 5.396883 4.433887 3.844344 4.513441 4.698679 7.174087 8.018801 2.985457 2.147838 3.101510 2.895542 6.455589 5.637326 6.624099 5.767464 5.982451 4.899639 0.970577 1.532371 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0842,1.5838,-.2421;.0028,.4408,-1.1028;.2408,1.1044,1.1096;1.2778,2.2926,-.561;-1.1019,2.3565,-.4139;-1.092,3.1542,.1283;1.5316,-.5677,-1.862;-2.753,-1.7125,-.9829;2.0279,-1.5193,1.3711;-1.1371,-1.9496,-.1143;-1.4276,-1.5909,.7529;1.5786,-2.8087,.1694;1.909,-2.2947,-.5972;-.739,-1.174,-.5451;.6126,-2.6661,.141;-3.5612,-1.351,-1.4039;-4.2729,-1.9442,-1.1336;2.3813,-1.0334,-1.8839;2.9535,-.4648,-1.3261;2.2592,-.7368,1.9191;1.5209,-.1241,1.774;-3.4546,.9387,.2584;-2.6667,1.4391,-.0375;-3.5495,.2038,-.3811;-1.9503,-.4813,2.1366;-2.5743,.016,1.5616;-1.1393,.0465,2.0833;3.6473,.7103,-.0683;3.2877,.1999,.6881;2.967,1.3831,-.2314; 0.5948182 0.3743391 0.3155875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.82D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59474524249 -1012.59474524 1 1.009318794313e+03 -4.563225126191e+03 1.467578126394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.52D+01 1.31D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.62D+00 1.74D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.69D-02 1.55D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 8.77D-05 6.67D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.42D-07 3.71D-05. 61 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 1.98D-10 1.02D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 1.74D-13 3.12D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.33D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 522 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.434 1.116 119.070 1.001 0.937 115.884 113.233 1.463 111.451 0.841 0.587 108.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9629.900S Tue Aug 1 19:14:42 2023 -24.65178 -24.64694 -24.64353 -19.12451 -19.12326 -19.11811 -19.11762 -19.11738 -19.11519 -19.11471 -19.11318 -19.11142 -6.85642 -1.20057 -1.15991 -1.15408 -1.02325 -1.01762 -1.00939 -1.00817 -1.00462 -1.00414 -1.00057 -0.99097 -0.98963 -0.58057 -0.53844 -0.53223 -0.53132 -0.52811 -0.52427 -0.52179 -0.52067 -0.51800 -0.51587 -0.49840 -0.49328 -0.43861 -0.43502 -0.42563 -0.41516 -0.41051 -0.40812 -0.40192 -0.39937 -0.39571 -0.39272 -0.38965 -0.38677 -0.38156 -0.37297 -0.35556 -0.32539 -0.32186 -0.31953 -0.31873 -0.31792 -0.31692 -0.31514 -0.31072 -0.31028 -0.00332 0.02318 0.02520 0.03359 0.06281 0.07661 0.07923 0.08432 0.09105 0.11083 0.11599 0.12561 0.12874 0.13196 0.13691 0.14177 0.14939 0.15251 0.16145 0.16725 0.17125 0.17311 0.17767 0.18018 0.18625 0.18871 0.19615 0.20751 0.21238 0.21651 0.21893 0.22464 0.23036 0.23650 0.24376 0.24525 0.24829 0.25127 0.25828 0.26109 0.26526 0.26702 0.27085 0.27098 0.27365 0.27819 0.28174 0.28475 0.29397 0.29940 0.30313 0.31061 0.31998 0.33180 0.34225 0.34654 0.35509 0.38178 0.39647 0.40447 0.42890 0.43175 0.45773 0.46598 0.47841 0.49352 0.49610 0.49850 0.50914 0.51133 0.51997 0.52345 0.53116 0.53783 0.54210 0.55325 0.55804 0.56419 0.57270 0.57831 0.58323 0.59837 0.60515 0.61647 0.63734 0.64783 0.65282 0.65827 0.66935 0.67774 0.68810 0.70053 0.71070 0.77840 0.95044 0.96353 0.96768 0.97592 0.98056 0.98835 0.99496 0.99876 1.00726 1.02057 1.02841 1.03657 1.03896 1.04678 1.05755 1.05905 1.06395 1.06822 1.07428 1.08051 1.08065 1.09028 1.11227 1.11938 1.12034 1.13222 1.15131 1.17626 1.18292 1.23715 1.24815 1.25112 1.25470 1.27224 1.28025 1.28850 1.31644 1.31949 1.33307 1.33957 1.34867 1.36636 1.36835 1.37181 1.38143 1.39780 1.40321 1.40619 1.41177 1.42317 1.43352 1.44233 1.45489 1.45631 1.47000 1.48134 1.48975 1.49536 1.50236 1.51417 1.52540 1.53118 1.53584 1.54809 1.55760 1.57015 1.58268 1.59506 1.61280 1.62477 1.65205 1.66050 1.69334 1.69634 1.71351 1.73141 1.74455 1.75570 1.75743 1.77018 1.78338 1.80761 1.81654 1.84148 2.00942 2.03160 2.04808 2.08467 2.11658 2.16133 2.16572 2.20087 2.21453 2.22855 2.26141 2.26984 2.28982 2.30131 2.30546 2.35420 2.37084 2.38116 2.39257 2.41057 2.44351 2.45444 2.48290 2.56853 2.64233 2.64511 2.68674 2.69162 2.69672 2.71182 2.71829 2.72547 2.73908 2.74414 2.75989 2.77272 2.77810 2.78690 2.80233 2.81614 3.07613 3.08361 3.09227 3.10451 3.11908 3.11991 3.13187 3.13471 3.14247 3.14484 3.14846 3.15384 3.16208 3.16298 3.17350 3.17592 3.21089 3.21520 3.23972 3.30141 3.33033 3.34320 3.35006 3.35330 3.37516 3.37975 3.39807 3.52812 3.67057 3.68892 3.72289 3.72760 3.74101 3.76063 3.77162 3.79177 3.79619 3.81543 3.82987 3.83715 3.83988 3.85066 3.86524 3.88347 3.91557 3.92092 3.92918 3.93271 3.93448 3.94308 3.94621 3.95302 3.96406 3.97980 4.09730 4.20039 4.22807 4.35435 4.64996 4.66965 5.00830 5.02977 5.03909 5.04793 5.05261 5.06907 5.08211 5.08506 5.19765 5.29919 5.33854 5.35587 5.41002 5.42161 5.42631 5.44493 5.47158 5.49505 5.56597 5.66342 5.68130 5.68927 5.69479 5.71730 5.72539 5.74464 5.75867 6.31817 6.37813 6.40966 6.46969 6.51686 6.52512 6.59882 6.65741 6.66169 14.54945 49.87370 49.90501 49.91087 49.92152 49.92690 49.92967 49.94671 49.96453 49.97055 66.83965 66.85320 66.85466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.016633 -0.469191 -0.494962 -0.473026 -0.745215 0.314132 0.318213 0.394134 0.410191 -0.765826 0.398153 -0.799032 0.388604 0.336180 0.397482 -0.729123 0.318810 -0.721591 0.382156 -0.750731 0.318182 -0.801400 0.396437 0.404792 -0.721355 0.383758 0.319761 -0.738335 0.387291 0.324878 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.016633 -0.469191 -0.494962 -0.473026 -0.431083 -0.031493 -0.012947 -0.016178 -0.021222 -0.022358 -0.000171 -0.017836 -0.026166 -1.00000 -2.09822586e+00 7.12453493e-01 4.27560432e-02 1.20433683e+02 1.11616738e+00 1.19070384e+02 1.00072888e+00 9.37422796e-01 1.15883936e+02 -14.3149 -12.6576 -0.0009 -0.0008 0.0007 6.0414 26.4390 39.0126 43.6506 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6113 38.7724 41.2542 45.5225 59.5508 64.0371 69.5587 73.2797 73.8191 110.9124 118.9002 126.3334 142.1087 149.7423 156.2342 174.3668 186.2326 189.3493 192.4638 201.1939 205.6980 211.1064 213.4156 226.9245 264.0891 292.2919 342.0564 350.7085 364.7470 381.7319 384.9508 406.8497 429.5032 453.9917 460.5077 483.9294 500.0907 508.3611 511.9063 523.9091 552.4476 566.2497 584.0229 600.9605 602.1229 641.4350 678.6416 693.1575 707.5084 728.4527 735.7418 739.4340 748.8436 857.3540 875.2774 879.8440 911.3418 1065.5674 1122.6898 1617.7268 1633.7190 1645.4986 1647.9605 1654.0165 1661.6511 1664.1861 1673.9855 3405.4792 3414.0153 3457.4398 3469.4701 3485.2120 3489.6317 3517.9863 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.5947452 8.888E-10 1.551E-5 0.2242439 0.2504568 -1012.3442884 -1012.3433443 -1012.4266469 -13.6681183,13.0558992,0.6122191,7.8329519,2.7862268,1.0158745 C01 [X(B1F3H17O9)] -2.1156418 0.6242606 0.2152398 2.5344593 -0.0175375 -0.082649 -0.0423374 2.2566118 -0.0238523 -0.0825375 -0.0424284 2.275817 -0.9412941 -0.3237001 -0.1401877 -0.3157135 -1.1662799 -0.1357718 -0.1602197 -0.126585 -0.7173417 -0.796778 0.012093 0.186174 0.0222621 -0.6585062 0.0871734 0.1959288 0.1177131 -1.4242677 -0.9788765 0.3455199 -0.0640694 0.3507157 -1.1209922 0.1931078 -0.0450635 0.1825761 -0.661622 -1.569858 0.1041181 0.1518669 0.1414083 -0.933308 0.1347096 0.160942 0.147245 -0.9007777 0.402811 0.0156451 0.0034715 -0.0199232 0.3280078 -0.0625938 -0.0168903 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.732,-1.2229,.6061;-.0246,-.1063,1.1598;-.5742,-1.1747,-.8271;-.0877,-2.4151,1.0444;-2.0967,-1.1302,1.009;-2.6187,-1.872,.681;1.9102,-.0377,1.5868;-1.1231,3.1715,.6168;2.2806,-.1482,-1.7978;.1803,2.278,-.3448;-.4033,2.0002,-1.0845;2.8257,1.3581,-.9361;2.9469,.8971,-.0794;.1559,1.5082,.2489;1.9614,1.8024,-.8363;-1.9103,3.4218,1.1447;-2.2149,4.2545,.7635;2.8648,-.148,1.4602;2.926,-1.0315,1.039;1.9473,-1.0057,-2.1436;1.0322,-1.0464,-1.8233;-3.3629,1.2285,.0976;-2.9407,.431,.4776;-2.9282,1.9864,.5386;-1.6773,1.1612,-2.1297;-2.3614,1.2253,-1.4261;-1.2929,.2845,-1.9787;2.6341,-2.5966,.0853;2.4887,-2.12,-.7596;1.7368,-2.7153,.4356; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.732,-1.2229,.6061;-.0246,-.1063,1.1598;-.5742,-1.1747,-.8271;-.0877,-2.4151,1.0444;-2.0967,-1.1302,1.009;-2.6187,-1.872,.681;1.9102,-.0377,1.5868;-1.1231,3.1715,.6168;2.2806,-.1482,-1.7978;.1803,2.278,-.3448;-.4033,2.0002,-1.0845;2.8257,1.3581,-.9361;2.9469,.8971,-.0794;.1559,1.5082,.2489;1.9614,1.8024,-.8363;-1.9103,3.4218,1.1447;-2.2149,4.2545,.7635;2.8648,-.148,1.4602;2.926,-1.0315,1.039;1.9473,-1.0057,-2.1436;1.0322,-1.0464,-1.8233;-3.3629,1.2285,.0976;-2.9407,.431,.4776;-2.9282,1.9864,.5386;-1.6773,1.1612,-2.1297;-2.3614,1.2253,-1.4261;-1.2929,.2845,-1.9787;2.6341,-2.5966,.0853;2.4887,-2.12,-.7596;1.7368,-2.7153,.4356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF87 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1073.7577916511 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336552933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433090 0.000000 1.442700 2.321940 0.000000 1.424351 2.312578 2.297395 0.000000 1.425932 2.316159 2.385663 2.385078 0.000000 1.996660 3.174338 2.634537 2.614053 0.964591 0.000000 3.057439 1.982579 3.645842 3.152491 4.193194 4.969579 0.000000 4.411765 3.499363 4.612566 5.697855 4.427881 5.261002 4.521128 0.000000 4.001189 3.750071 3.185243 4.338880 5.291796 5.754940 3.406558 5.332505 0.000000 3.740719 2.826810 3.566992 4.901800 4.316637 5.109769 3.476499 1.849785 3.522653 0.000000 3.654364 3.101233 3.189902 4.911936 4.129080 4.797792 4.079369 2.187308 3.511128 0.982361 0.000000 4.657992 3.829001 4.240988 5.162104 5.848456 6.533750 3.025074 4.614358 1.818935 2.862475 3.295569 0.000000 4.301028 3.372287 4.153290 4.630644 5.543686 6.262795 2.173624 4.714018 2.118870 3.103430 3.667578 0.980379 0.000000 2.893889 1.862474 2.981390 4.010542 3.551449 4.394418 2.693895 2.130237 3.383296 0.972511 1.527363 2.924754 2.875867 0.000000 4.299722 3.401753 3.910600 5.052106 5.336059 6.064766 3.042996 3.674215 2.198027 1.907909 2.385970 0.976879 1.537403 2.126978 0.000000 4.821969 4.000449 5.176981 6.115700 4.557773 5.361063 5.173002 0.980370 6.242355 2.810255 3.043227 5.569391 5.609354 2.955311 4.640809 0.000000 5.676759 4.896036 5.890568 7.006302 5.391556 6.140364 6.009768 1.544857 6.793689 3.297279 3.432069 6.056854 6.215046 3.664461 5.100399 0.965125 0.000000 3.849942 2.905296 4.255919 3.745662 5.077877 5.800740 0.969237 5.256790 3.309970 4.043556 4.665974 2.830599 1.862658 3.398277 3.145527 5.970349 6.758051 0.000000 3.688504 3.094621 3.969133 3.316137 5.023760 5.619483 1.523034 5.851364 3.040341 4.517358 4.978423 3.101775 2.229518 3.840223 3.532425 6.575186 7.378808 0.980704 0.000000 3.845370 3.950922 2.849493 4.036248 5.129172 5.438524 3.854122 5.873304 0.982825 4.140136 3.960108 2.795892 2.980101 3.905435 3.097534 6.730276 7.310625 3.816425 3.329737 0.000000 3.007591 3.301412 1.894559 3.369186 4.221254 4.503612 3.662901 5.328186 1.538117 3.736751 3.447921 3.128085 3.237962 3.404020 3.154863 6.118154 6.733124 3.866110 3.432033 0.970376 0.000000 3.631739 3.748908 3.795745 4.989973 2.827940 3.241503 5.623785 3.010269 6.110432 3.721799 3.279025 6.275660 6.320997 3.533186 5.436013 2.831398 3.304253 6.521981 6.748651 6.181677 5.308693 0.000000 2.762246 3.042630 3.143405 4.069561 1.852518 2.334255 4.998132 3.291449 5.724945 3.718700 3.367616 6.009078 5.932230 3.286595 5.257188 3.232880 3.902297 5.916474 6.072234 5.729517 4.822946 0.979154 0.000000 3.889410 3.632667 4.171277 5.262918 3.259732 3.873459 5.348458 2.160776 6.094849 3.244731 3.001597 5.972975 6.007097 3.134407 5.082578 1.861057 2.388195 6.242131 6.605293 6.318036 5.519187 0.978748 1.556715 0.000000 3.749951 3.893432 2.893106 5.039070 3.908696 4.241097 5.302812 3.448437 4.182044 2.807830 1.849122 4.662594 5.065225 3.023045 3.914608 3.985768 4.269516 5.935678 6.003198 4.222908 3.508358 2.794114 2.987948 3.060388 0.000000 3.574722 3.731071 3.051769 4.952426 3.398259 3.754943 5.377708 3.081303 4.855243 2.955992 2.133352 5.211876 5.486326 3.036889 4.400908 3.411272 3.740580 6.126227 6.255133 4.904837 4.103088 1.823376 2.142601 2.181886 0.983518 0.000000 3.044318 3.407525 1.992981 4.228448 3.401987 3.671809 4.803774 3.885841 3.604167 2.968837 2.129399 4.382016 4.685993 2.925471 3.768248 4.469774 4.912296 5.412918 5.351353 3.491526 2.683591 3.080096 2.961420 3.450710 0.969078 1.527156 0.000000 3.672762 3.798013 3.625923 2.891558 5.038285 5.335943 3.053952 6.904324 3.108895 5.474292 5.632471 4.088917 3.511556 4.797601 4.544550 7.615448 8.420842 2.817664 1.855847 2.823208 2.934561 7.113078 6.355985 7.221419 6.133103 6.468903 5.289796 0.000000 3.611500 3.749084 3.206153 3.158997 5.013338 5.312495 3.189995 6.552797 2.238099 4.984308 5.044345 3.498825 3.126615 4.429703 3.958441 7.327277 8.067109 2.992934 2.147244 1.857524 2.098920 6.796231 6.125070 6.920325 5.477117 5.929531 4.644185 0.980813 0.000000 2.889859 3.230106 3.050968 1.946647 4.187720 4.443184 2.919714 6.547179 3.445788 5.288153 5.396883 4.433887 3.844344 4.513441 4.698679 7.174087 8.018801 2.985457 2.147838 3.101510 2.895542 6.455589 5.637326 6.624099 5.767464 5.982451 4.899639 0.970577 1.532371 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0842,1.5838,-.2421;.0028,.4408,-1.1028;.2408,1.1044,1.1096;1.2778,2.2926,-.561;-1.1019,2.3565,-.4139;-1.092,3.1542,.1283;1.5316,-.5677,-1.862;-2.753,-1.7125,-.9829;2.0279,-1.5193,1.3711;-1.1371,-1.9496,-.1143;-1.4276,-1.5909,.7529;1.5786,-2.8087,.1694;1.909,-2.2947,-.5972;-.739,-1.174,-.5451;.6126,-2.6661,.141;-3.5612,-1.351,-1.4039;-4.2729,-1.9442,-1.1336;2.3813,-1.0334,-1.8839;2.9535,-.4648,-1.3261;2.2592,-.7368,1.9191;1.5209,-.1241,1.774;-3.4546,.9387,.2584;-2.6667,1.4391,-.0375;-3.5495,.2038,-.3811;-1.9503,-.4813,2.1366;-2.5743,.016,1.5616;-1.1393,.0465,2.0833;3.6473,.7103,-.0683;3.2877,.1999,.6881;2.967,1.3831,-.2314; 0.5948182 0.3743391 0.3155875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.82D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59474524246 -1012.59474524 1 1.009318801987e+03 -4.563225129612e+03 1.467578122140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT128.300S Tue Aug 1 19:14:59 2023 -24.65178 -24.64694 -24.64353 -19.12451 -19.12326 -19.11811 -19.11762 -19.11738 -19.11519 -19.11471 -19.11318 -19.11142 -6.85642 -1.20057 -1.15991 -1.15408 -1.02325 -1.01762 -1.00939 -1.00817 -1.00462 -1.00414 -1.00057 -0.99097 -0.98963 -0.58057 -0.53844 -0.53223 -0.53132 -0.52811 -0.52427 -0.52179 -0.52067 -0.51800 -0.51587 -0.49840 -0.49328 -0.43861 -0.43502 -0.42563 -0.41516 -0.41051 -0.40812 -0.40192 -0.39937 -0.39571 -0.39272 -0.38965 -0.38677 -0.38156 -0.37297 -0.35556 -0.32539 -0.32186 -0.31953 -0.31873 -0.31792 -0.31692 -0.31514 -0.31072 -0.31028 -0.00332 0.02318 0.02520 0.03359 0.06281 0.07661 0.07923 0.08432 0.09105 0.11083 0.11599 0.12561 0.12874 0.13196 0.13691 0.14177 0.14939 0.15251 0.16145 0.16725 0.17125 0.17311 0.17767 0.18018 0.18625 0.18871 0.19615 0.20751 0.21238 0.21651 0.21893 0.22464 0.23036 0.23650 0.24376 0.24525 0.24829 0.25127 0.25828 0.26109 0.26526 0.26702 0.27085 0.27098 0.27365 0.27819 0.28174 0.28475 0.29397 0.29940 0.30313 0.31061 0.31998 0.33180 0.34225 0.34654 0.35509 0.38178 0.39647 0.40447 0.42890 0.43175 0.45773 0.46598 0.47841 0.49352 0.49610 0.49850 0.50914 0.51133 0.51997 0.52345 0.53116 0.53783 0.54210 0.55325 0.55804 0.56419 0.57270 0.57831 0.58323 0.59837 0.60515 0.61647 0.63734 0.64783 0.65282 0.65827 0.66935 0.67774 0.68810 0.70053 0.71070 0.77840 0.95044 0.96353 0.96768 0.97592 0.98056 0.98835 0.99496 0.99876 1.00726 1.02057 1.02841 1.03657 1.03896 1.04678 1.05755 1.05905 1.06395 1.06822 1.07428 1.08051 1.08065 1.09028 1.11227 1.11938 1.12034 1.13222 1.15131 1.17626 1.18292 1.23715 1.24815 1.25112 1.25470 1.27224 1.28025 1.28850 1.31644 1.31949 1.33307 1.33957 1.34867 1.36636 1.36835 1.37181 1.38143 1.39780 1.40321 1.40619 1.41177 1.42317 1.43352 1.44233 1.45489 1.45631 1.47000 1.48134 1.48975 1.49536 1.50236 1.51417 1.52540 1.53118 1.53584 1.54809 1.55760 1.57015 1.58268 1.59506 1.61280 1.62477 1.65205 1.66050 1.69334 1.69634 1.71351 1.73141 1.74455 1.75570 1.75743 1.77018 1.78338 1.80761 1.81654 1.84148 2.00942 2.03160 2.04808 2.08467 2.11658 2.16133 2.16572 2.20087 2.21453 2.22855 2.26141 2.26984 2.28982 2.30131 2.30546 2.35420 2.37084 2.38116 2.39257 2.41057 2.44351 2.45444 2.48290 2.56853 2.64233 2.64511 2.68674 2.69162 2.69672 2.71182 2.71829 2.72547 2.73908 2.74414 2.75989 2.77272 2.77810 2.78690 2.80233 2.81614 3.07613 3.08361 3.09227 3.10451 3.11908 3.11991 3.13187 3.13471 3.14247 3.14484 3.14846 3.15384 3.16208 3.16298 3.17350 3.17592 3.21089 3.21520 3.23972 3.30141 3.33033 3.34320 3.35006 3.35330 3.37516 3.37975 3.39807 3.52812 3.67057 3.68892 3.72289 3.72760 3.74101 3.76063 3.77162 3.79177 3.79619 3.81543 3.82987 3.83715 3.83988 3.85066 3.86524 3.88347 3.91557 3.92092 3.92918 3.93271 3.93448 3.94308 3.94621 3.95302 3.96406 3.97980 4.09730 4.20039 4.22807 4.35435 4.64996 4.66965 5.00830 5.02977 5.03909 5.04793 5.05261 5.06907 5.08211 5.08506 5.19765 5.29919 5.33854 5.35587 5.41002 5.42161 5.42631 5.44493 5.47158 5.49505 5.56597 5.66342 5.68130 5.68927 5.69479 5.71730 5.72539 5.74464 5.75867 6.31817 6.37813 6.40966 6.46969 6.51686 6.52512 6.59882 6.65741 6.66169 14.54945 49.87370 49.90501 49.91087 49.92152 49.92690 49.92967 49.94671 49.96453 49.97055 66.83965 66.85320 66.85466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.016633 -0.469191 -0.494962 -0.473026 -0.745215 0.314132 0.318213 0.394134 0.410191 -0.765826 0.398153 -0.799033 0.388604 0.336180 0.397482 -0.729123 0.318810 -0.721591 0.382156 -0.750731 0.318182 -0.801399 0.396437 0.404792 -0.721356 0.383759 0.319761 -0.738335 0.387291 0.324878 -1.00000 -5.3332 1.8109 0.1087 5.6333 -130.2545 -100.2003 -110.4350 13.3656 1.7438 5.9391 -16.6246 13.4297 3.1949 13.3656 1.7438 5.9391 -84.6635 65.8810 -14.2725 -50.2507 -42.4438 -9.6462 -1.2315 23.2059 10.7618 -5.0342 -3032.2680 -1387.7382 -925.1460 235.6683 51.4744 103.5538 52.8169 15.4164 9.3180 -659.8336 -736.1883 -374.5899 8.3881 3.1995 21.9977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF87 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5947452 RMSD=1.231e-09 Dipole=-2.1156423,0.6242604,0.2152396 Quadrupole=-13.668115,13.0558973,0.6122177,7.8329514,2.7862272,1.0158764 PG=C01 [X(B1F3H17O9)] 0 -0.7320258049 -1.2228822514 0.6061121544 0 -0.0246158801 -0.106303985 1.1597995563 0 -0.5741929043 -1.1747246913 -0.8271191298 0 -0.0876904534 -2.4151415728 1.0444323798 0 -2.0967101364 -1.1301589711 1.0090025344 0 -2.6187367674 -1.8720070276 0.6809991447 0 1.9102199474 -0.037663464 1.5867888132 0 -1.1230755056 3.171504939 0.6167587632 0 2.2806110155 -0.1482217371 -1.7977676548 0 0.1803117364 2.2780303307 -0.3447966691 0 -0.4033488595 2.0001823766 -1.0845088579 0 2.8256545592 1.358087532 -0.9360932041 0 2.9468938529 0.8971432022 -0.0793704262 0 0.1559212806 1.5081499999 0.2488921828 0 1.9614192559 1.8024180881 -0.8362889021 0 -1.9103459491 3.4217809403 1.1446722675 0 -2.214926881 4.2545088059 0.7635419948 0 2.864803284 -0.1480141973 1.4602407192 0 2.9259912777 -1.0315022701 1.038950636 0 1.9472971557 -1.0056859299 -2.1436014807 0 1.0322244033 -1.0463775144 -1.8232647499 0 -3.36293035 1.2285039058 0.0976064427 0 -2.940703177 0.4309739523 0.4776238761 0 -2.9282006743 1.9864433784 0.5386111497 0 -1.6772586232 1.1611904179 -2.1297360142 0 -2.3614364042 1.2253312781 -1.426105921 0 -1.2929081771 0.2845133498 -1.9786592628 0 2.6341090813 -2.5965772758 0.0852672911 0 2.48870047 -2.1199966537 -0.7595527143 0 1.7367901262 -2.7152526188 0.4356301529 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.732,-1.2229,.6061;-.0246,-.1063,1.1598;-.5742,-1.1747,-.8271;-.0877,-2.4151,1.0444;-2.0967,-1.1302,1.009;-2.6187,-1.872,.681;1.9102,-.0377,1.5868;-1.1231,3.1715,.6168;2.2806,-.1482,-1.7978;.1803,2.278,-.3448;-.4033,2.0002,-1.0845;2.8257,1.3581,-.9361;2.9469,.8971,-.0794;.1559,1.5082,.2489;1.9614,1.8024,-.8363;-1.9103,3.4218,1.1447;-2.2149,4.2545,.7635;2.8648,-.148,1.4602;2.926,-1.0315,1.039;1.9473,-1.0057,-2.1436;1.0322,-1.0464,-1.8233;-3.3629,1.2285,.0976;-2.9407,.431,.4776;-2.9282,1.9864,.5386;-1.6773,1.1612,-2.1297;-2.3614,1.2253,-1.4261;-1.2929,.2845,-1.9787;2.6341,-2.5966,.0853;2.4887,-2.12,-.7596;1.7368,-2.7153,.4356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF87 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1073.7577916511 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336552933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433090 0.000000 1.442700 2.321940 0.000000 1.424351 2.312578 2.297395 0.000000 1.425932 2.316159 2.385663 2.385078 0.000000 1.996660 3.174338 2.634537 2.614053 0.964591 0.000000 3.057439 1.982579 3.645842 3.152491 4.193194 4.969579 0.000000 4.411765 3.499363 4.612566 5.697855 4.427881 5.261002 4.521128 0.000000 4.001189 3.750071 3.185243 4.338880 5.291796 5.754940 3.406558 5.332505 0.000000 3.740719 2.826810 3.566992 4.901800 4.316637 5.109769 3.476499 1.849785 3.522653 0.000000 3.654364 3.101233 3.189902 4.911936 4.129080 4.797792 4.079369 2.187308 3.511128 0.982361 0.000000 4.657992 3.829001 4.240988 5.162104 5.848456 6.533750 3.025074 4.614358 1.818935 2.862475 3.295569 0.000000 4.301028 3.372287 4.153290 4.630644 5.543686 6.262795 2.173624 4.714018 2.118870 3.103430 3.667578 0.980379 0.000000 2.893889 1.862474 2.981390 4.010542 3.551449 4.394418 2.693895 2.130237 3.383296 0.972511 1.527363 2.924754 2.875867 0.000000 4.299722 3.401753 3.910600 5.052106 5.336059 6.064766 3.042996 3.674215 2.198027 1.907909 2.385970 0.976879 1.537403 2.126978 0.000000 4.821969 4.000449 5.176981 6.115700 4.557773 5.361063 5.173002 0.980370 6.242355 2.810255 3.043227 5.569391 5.609354 2.955311 4.640809 0.000000 5.676759 4.896036 5.890568 7.006302 5.391556 6.140364 6.009768 1.544857 6.793689 3.297279 3.432069 6.056854 6.215046 3.664461 5.100399 0.965125 0.000000 3.849942 2.905296 4.255919 3.745662 5.077877 5.800740 0.969237 5.256790 3.309970 4.043556 4.665974 2.830599 1.862658 3.398277 3.145527 5.970349 6.758051 0.000000 3.688504 3.094621 3.969133 3.316137 5.023760 5.619483 1.523034 5.851364 3.040341 4.517358 4.978423 3.101775 2.229518 3.840223 3.532425 6.575186 7.378808 0.980704 0.000000 3.845370 3.950922 2.849493 4.036248 5.129172 5.438524 3.854122 5.873304 0.982825 4.140136 3.960108 2.795892 2.980101 3.905435 3.097534 6.730276 7.310625 3.816425 3.329737 0.000000 3.007591 3.301412 1.894559 3.369186 4.221254 4.503612 3.662901 5.328186 1.538117 3.736751 3.447921 3.128085 3.237962 3.404020 3.154863 6.118154 6.733124 3.866110 3.432033 0.970376 0.000000 3.631739 3.748908 3.795745 4.989973 2.827940 3.241503 5.623785 3.010269 6.110432 3.721799 3.279025 6.275660 6.320997 3.533186 5.436013 2.831398 3.304253 6.521981 6.748651 6.181677 5.308693 0.000000 2.762246 3.042630 3.143405 4.069561 1.852518 2.334255 4.998132 3.291449 5.724945 3.718700 3.367616 6.009078 5.932230 3.286595 5.257188 3.232880 3.902297 5.916474 6.072234 5.729517 4.822946 0.979154 0.000000 3.889410 3.632667 4.171277 5.262918 3.259732 3.873459 5.348458 2.160776 6.094849 3.244731 3.001597 5.972975 6.007097 3.134407 5.082578 1.861057 2.388195 6.242131 6.605293 6.318036 5.519187 0.978748 1.556715 0.000000 3.749951 3.893432 2.893106 5.039070 3.908696 4.241097 5.302812 3.448437 4.182044 2.807830 1.849122 4.662594 5.065225 3.023045 3.914608 3.985768 4.269516 5.935678 6.003198 4.222908 3.508358 2.794114 2.987948 3.060388 0.000000 3.574722 3.731071 3.051769 4.952426 3.398259 3.754943 5.377708 3.081303 4.855243 2.955992 2.133352 5.211876 5.486326 3.036889 4.400908 3.411272 3.740580 6.126227 6.255133 4.904837 4.103088 1.823376 2.142601 2.181886 0.983518 0.000000 3.044318 3.407525 1.992981 4.228448 3.401987 3.671809 4.803774 3.885841 3.604167 2.968837 2.129399 4.382016 4.685993 2.925471 3.768248 4.469774 4.912296 5.412918 5.351353 3.491526 2.683591 3.080096 2.961420 3.450710 0.969078 1.527156 0.000000 3.672762 3.798013 3.625923 2.891558 5.038285 5.335943 3.053952 6.904324 3.108895 5.474292 5.632471 4.088917 3.511556 4.797601 4.544550 7.615448 8.420842 2.817664 1.855847 2.823208 2.934561 7.113078 6.355985 7.221419 6.133103 6.468903 5.289796 0.000000 3.611500 3.749084 3.206153 3.158997 5.013338 5.312495 3.189995 6.552797 2.238099 4.984308 5.044345 3.498825 3.126615 4.429703 3.958441 7.327277 8.067109 2.992934 2.147244 1.857524 2.098920 6.796231 6.125070 6.920325 5.477117 5.929531 4.644185 0.980813 0.000000 2.889859 3.230106 3.050968 1.946647 4.187720 4.443184 2.919714 6.547179 3.445788 5.288153 5.396883 4.433887 3.844344 4.513441 4.698679 7.174087 8.018801 2.985457 2.147838 3.101510 2.895542 6.455589 5.637326 6.624099 5.767464 5.982451 4.899639 0.970577 1.532371 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0842,1.5838,-.2421;.0028,.4408,-1.1028;.2408,1.1044,1.1096;1.2778,2.2926,-.561;-1.1019,2.3565,-.4139;-1.092,3.1542,.1283;1.5316,-.5677,-1.862;-2.753,-1.7125,-.9829;2.0279,-1.5193,1.3711;-1.1371,-1.9496,-.1143;-1.4276,-1.5909,.7529;1.5786,-2.8087,.1694;1.909,-2.2947,-.5972;-.739,-1.174,-.5451;.6126,-2.6661,.141;-3.5612,-1.351,-1.4039;-4.2729,-1.9442,-1.1336;2.3813,-1.0334,-1.8839;2.9535,-.4648,-1.3261;2.2592,-.7368,1.9191;1.5209,-.1241,1.774;-3.4546,.9387,.2584;-2.6667,1.4391,-.0375;-3.5495,.2038,-.3811;-1.9503,-.4813,2.1366;-2.5743,.016,1.5616;-1.1393,.0465,2.0833;3.6473,.7103,-.0683;3.2877,.1999,.6881;2.967,1.3831,-.2314; 0.5948182 0.3743391 0.3155875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.82D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59474524246 -1012.59474524 1 1.009318801987e+03 -4.563225129612e+03 1.467578122140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4392S Tue Aug 1 19:25:25 2023 -24.65178 -24.64694 -24.64353 -19.12451 -19.12326 -19.11811 -19.11762 -19.11738 -19.11519 -19.11471 -19.11318 -19.11142 -6.85642 -1.20057 -1.15991 -1.15408 -1.02325 -1.01762 -1.00939 -1.00817 -1.00462 -1.00414 -1.00057 -0.99097 -0.98963 -0.58057 -0.53844 -0.53223 -0.53132 -0.52811 -0.52427 -0.52179 -0.52067 -0.51800 -0.51587 -0.49840 -0.49328 -0.43861 -0.43502 -0.42563 -0.41516 -0.41051 -0.40812 -0.40192 -0.39937 -0.39571 -0.39272 -0.38965 -0.38677 -0.38156 -0.37297 -0.35556 -0.32539 -0.32186 -0.31953 -0.31873 -0.31792 -0.31692 -0.31514 -0.31072 -0.31028 -0.00332 0.02318 0.02520 0.03359 0.06281 0.07661 0.07923 0.08432 0.09105 0.11083 0.11599 0.12561 0.12874 0.13196 0.13691 0.14177 0.14939 0.15251 0.16145 0.16725 0.17125 0.17311 0.17767 0.18018 0.18625 0.18871 0.19615 0.20751 0.21238 0.21651 0.21893 0.22464 0.23036 0.23650 0.24376 0.24525 0.24829 0.25127 0.25828 0.26109 0.26526 0.26702 0.27085 0.27098 0.27365 0.27819 0.28174 0.28475 0.29397 0.29940 0.30313 0.31061 0.31998 0.33180 0.34225 0.34654 0.35509 0.38178 0.39647 0.40447 0.42890 0.43175 0.45773 0.46598 0.47841 0.49352 0.49610 0.49850 0.50914 0.51133 0.51997 0.52345 0.53116 0.53783 0.54210 0.55325 0.55804 0.56419 0.57270 0.57831 0.58323 0.59837 0.60515 0.61647 0.63734 0.64783 0.65282 0.65827 0.66935 0.67774 0.68810 0.70053 0.71070 0.77840 0.95044 0.96353 0.96768 0.97592 0.98056 0.98835 0.99496 0.99876 1.00726 1.02057 1.02841 1.03657 1.03896 1.04678 1.05755 1.05905 1.06395 1.06822 1.07428 1.08051 1.08065 1.09028 1.11227 1.11938 1.12034 1.13222 1.15131 1.17626 1.18292 1.23715 1.24815 1.25112 1.25470 1.27224 1.28025 1.28850 1.31644 1.31949 1.33307 1.33957 1.34867 1.36636 1.36835 1.37181 1.38143 1.39780 1.40321 1.40619 1.41177 1.42317 1.43352 1.44233 1.45489 1.45631 1.47000 1.48134 1.48975 1.49536 1.50236 1.51417 1.52540 1.53118 1.53584 1.54809 1.55760 1.57015 1.58268 1.59506 1.61280 1.62477 1.65205 1.66050 1.69334 1.69634 1.71351 1.73141 1.74455 1.75570 1.75743 1.77018 1.78338 1.80761 1.81654 1.84148 2.00942 2.03160 2.04808 2.08467 2.11658 2.16133 2.16572 2.20087 2.21453 2.22855 2.26141 2.26984 2.28982 2.30131 2.30546 2.35420 2.37084 2.38116 2.39257 2.41057 2.44351 2.45444 2.48290 2.56853 2.64233 2.64511 2.68674 2.69162 2.69672 2.71182 2.71829 2.72547 2.73908 2.74414 2.75989 2.77272 2.77810 2.78690 2.80233 2.81614 3.07613 3.08361 3.09227 3.10451 3.11908 3.11991 3.13187 3.13471 3.14247 3.14484 3.14846 3.15384 3.16208 3.16298 3.17350 3.17592 3.21089 3.21520 3.23972 3.30141 3.33033 3.34320 3.35006 3.35330 3.37516 3.37975 3.39807 3.52812 3.67057 3.68892 3.72289 3.72760 3.74101 3.76063 3.77162 3.79177 3.79619 3.81543 3.82987 3.83715 3.83988 3.85066 3.86524 3.88347 3.91557 3.92092 3.92918 3.93271 3.93448 3.94308 3.94621 3.95302 3.96406 3.97980 4.09730 4.20039 4.22807 4.35435 4.64996 4.66965 5.00830 5.02977 5.03909 5.04793 5.05261 5.06907 5.08211 5.08506 5.19765 5.29919 5.33854 5.35587 5.41002 5.42161 5.42631 5.44493 5.47158 5.49505 5.56597 5.66342 5.68130 5.68927 5.69479 5.71730 5.72539 5.74464 5.75867 6.31817 6.37813 6.40966 6.46969 6.51686 6.52512 6.59882 6.65741 6.66169 14.54945 49.87370 49.90501 49.91087 49.92152 49.92690 49.92967 49.94671 49.96453 49.97055 66.83965 66.85320 66.85466 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.016633 -0.469191 -0.494962 -0.473026 -0.745215 0.314132 0.318213 0.394134 0.410191 -0.765826 0.398153 -0.799033 0.388604 0.336180 0.397482 -0.729123 0.318810 -0.721591 0.382156 -0.750731 0.318182 -0.801399 0.396437 0.404792 -0.721356 0.383759 0.319761 -0.738335 0.387291 0.324878 -1.00000 -5.3332 1.8109 0.1087 5.6333 -130.2545 -100.2003 -110.4350 13.3656 1.7438 5.9391 -16.6246 13.4297 3.1949 13.3656 1.7438 5.9391 -84.6635 65.8810 -14.2725 -50.2507 -42.4438 -9.6462 -1.2315 23.2059 10.7618 -5.0342 -3032.2680 -1387.7382 -925.1460 235.6683 51.4744 103.5538 52.8169 15.4164 9.3180 -659.8336 -736.1883 -374.5899 8.3881 3.1995 21.9977 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF87 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5947452 RMSD=1.231e-09 Dipole=-2.1156423,0.6242604,0.2152396 Quadrupole=-13.668115,13.0558973,0.6122177,7.8329514,2.7862272,1.0158764 PG=C01 [X(B1F3H17O9)] 0 -0.7320258049 -1.2228822514 0.6061121544 0 -0.0246158801 -0.106303985 1.1597995563 0 -0.5741929043 -1.1747246913 -0.8271191298 0 -0.0876904534 -2.4151415728 1.0444323798 0 -2.0967101364 -1.1301589711 1.0090025344 0 -2.6187367674 -1.8720070276 0.6809991447 0 1.9102199474 -0.037663464 1.5867888132 0 -1.1230755056 3.171504939 0.6167587632 0 2.2806110155 -0.1482217371 -1.7977676548 0 0.1803117364 2.2780303307 -0.3447966691 0 -0.4033488595 2.0001823766 -1.0845088579 0 2.8256545592 1.358087532 -0.9360932041 0 2.9468938529 0.8971432022 -0.0793704262 0 0.1559212806 1.5081499999 0.2488921828 0 1.9614192559 1.8024180881 -0.8362889021 0 -1.9103459491 3.4217809403 1.1446722675 0 -2.214926881 4.2545088059 0.7635419948 0 2.864803284 -0.1480141973 1.4602407192 0 2.9259912777 -1.0315022701 1.038950636 0 1.9472971557 -1.0056859299 -2.1436014807 0 1.0322244033 -1.0463775144 -1.8232647499 0 -3.36293035 1.2285039058 0.0976064427 0 -2.940703177 0.4309739523 0.4776238761 0 -2.9282006743 1.9864433784 0.5386111497 0 -1.6772586232 1.1611904179 -2.1297360142 0 -2.3614364042 1.2253312781 -1.426105921 0 -1.2929081771 0.2845133498 -1.9786592628 0 2.6341090813 -2.5965772758 0.0852672911 0 2.48870047 -2.1199966537 -0.7595527143 0 1.7367901262 -2.7152526188 0.4356301529 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.732,-1.2229,.6061;-.0246,-.1063,1.1598;-.5742,-1.1747,-.8271;-.0877,-2.4151,1.0444;-2.0967,-1.1302,1.009;-2.6187,-1.872,.681;1.9102,-.0377,1.5868;-1.1231,3.1715,.6168;2.2806,-.1482,-1.7978;.1803,2.278,-.3448;-.4033,2.0002,-1.0845;2.8257,1.3581,-.9361;2.9469,.8971,-.0794;.1559,1.5082,.2489;1.9614,1.8024,-.8363;-1.9103,3.4218,1.1447;-2.2149,4.2545,.7635;2.8648,-.148,1.4602;2.926,-1.0315,1.039;1.9473,-1.0057,-2.1436;1.0322,-1.0464,-1.8233;-3.3629,1.2285,.0976;-2.9407,.431,.4776;-2.9282,1.9864,.5386;-1.6773,1.1612,-2.1297;-2.3614,1.2253,-1.4261;-1.2929,.2845,-1.9787;2.6341,-2.5966,.0853;2.4887,-2.12,-.7596;1.7368,-2.7153,.4356; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF87 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 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1073.7577916511 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336552933 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.433090 0.000000 1.442700 2.321940 0.000000 1.424351 2.312578 2.297395 0.000000 1.425932 2.316159 2.385663 2.385078 0.000000 1.996660 3.174338 2.634537 2.614053 0.964591 0.000000 3.057439 1.982579 3.645842 3.152491 4.193194 4.969579 0.000000 4.411765 3.499363 4.612566 5.697855 4.427881 5.261002 4.521128 0.000000 4.001189 3.750071 3.185243 4.338880 5.291796 5.754940 3.406558 5.332505 0.000000 3.740719 2.826810 3.566992 4.901800 4.316637 5.109769 3.476499 1.849785 3.522653 0.000000 3.654364 3.101233 3.189902 4.911936 4.129080 4.797792 4.079369 2.187308 3.511128 0.982361 0.000000 4.657992 3.829001 4.240988 5.162104 5.848456 6.533750 3.025074 4.614358 1.818935 2.862475 3.295569 0.000000 4.301028 3.372287 4.153290 4.630644 5.543686 6.262795 2.173624 4.714018 2.118870 3.103430 3.667578 0.980379 0.000000 2.893889 1.862474 2.981390 4.010542 3.551449 4.394418 2.693895 2.130237 3.383296 0.972511 1.527363 2.924754 2.875867 0.000000 4.299722 3.401753 3.910600 5.052106 5.336059 6.064766 3.042996 3.674215 2.198027 1.907909 2.385970 0.976879 1.537403 2.126978 0.000000 4.821969 4.000449 5.176981 6.115700 4.557773 5.361063 5.173002 0.980370 6.242355 2.810255 3.043227 5.569391 5.609354 2.955311 4.640809 0.000000 5.676759 4.896036 5.890568 7.006302 5.391556 6.140364 6.009768 1.544857 6.793689 3.297279 3.432069 6.056854 6.215046 3.664461 5.100399 0.965125 0.000000 3.849942 2.905296 4.255919 3.745662 5.077877 5.800740 0.969237 5.256790 3.309970 4.043556 4.665974 2.830599 1.862658 3.398277 3.145527 5.970349 6.758051 0.000000 3.688504 3.094621 3.969133 3.316137 5.023760 5.619483 1.523034 5.851364 3.040341 4.517358 4.978423 3.101775 2.229518 3.840223 3.532425 6.575186 7.378808 0.980704 0.000000 3.845370 3.950922 2.849493 4.036248 5.129172 5.438524 3.854122 5.873304 0.982825 4.140136 3.960108 2.795892 2.980101 3.905435 3.097534 6.730276 7.310625 3.816425 3.329737 0.000000 3.007591 3.301412 1.894559 3.369186 4.221254 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3.731071 3.051769 4.952426 3.398259 3.754943 5.377708 3.081303 4.855243 2.955992 2.133352 5.211876 5.486326 3.036889 4.400908 3.411272 3.740580 6.126227 6.255133 4.904837 4.103088 1.823376 2.142601 2.181886 0.983518 0.000000 3.044318 3.407525 1.992981 4.228448 3.401987 3.671809 4.803774 3.885841 3.604167 2.968837 2.129399 4.382016 4.685993 2.925471 3.768248 4.469774 4.912296 5.412918 5.351353 3.491526 2.683591 3.080096 2.961420 3.450710 0.969078 1.527156 0.000000 3.672762 3.798013 3.625923 2.891558 5.038285 5.335943 3.053952 6.904324 3.108895 5.474292 5.632471 4.088917 3.511556 4.797601 4.544550 7.615448 8.420842 2.817664 1.855847 2.823208 2.934561 7.113078 6.355985 7.221419 6.133103 6.468903 5.289796 0.000000 3.611500 3.749084 3.206153 3.158997 5.013338 5.312495 3.189995 6.552797 2.238099 4.984308 5.044345 3.498825 3.126615 4.429703 3.958441 7.327277 8.067109 2.992934 2.147244 1.857524 2.098920 6.796231 6.125070 6.920325 5.477117 5.929531 4.644185 0.980813 0.000000 2.889859 3.230106 3.050968 1.946647 4.187720 4.443184 2.919714 6.547179 3.445788 5.288153 5.396883 4.433887 3.844344 4.513441 4.698679 7.174087 8.018801 2.985457 2.147838 3.101510 2.895542 6.455589 5.637326 6.624099 5.767464 5.982451 4.899639 0.970577 1.532371 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0842,1.5838,-.2421;.0028,.4408,-1.1028;.2408,1.1044,1.1096;1.2778,2.2926,-.561;-1.1019,2.3565,-.4139;-1.092,3.1542,.1283;1.5316,-.5677,-1.862;-2.753,-1.7125,-.9829;2.0279,-1.5193,1.3711;-1.1371,-1.9496,-.1143;-1.4276,-1.5909,.7529;1.5786,-2.8087,.1694;1.909,-2.2947,-.5972;-.739,-1.174,-.5451;.6126,-2.6661,.141;-3.5612,-1.351,-1.4039;-4.2729,-1.9442,-1.1336;2.3813,-1.0334,-1.8839;2.9535,-.4648,-1.3261;2.2592,-.7368,1.9191;1.5209,-.1241,1.774;-3.4546,.9387,.2584;-2.6667,1.4391,-.0375;-3.5495,.2038,-.3811;-1.9503,-.4813,2.1366;-2.5743,.016,1.5616;-1.1393,.0465,2.0833;3.6473,.7103,-.0683;3.2877,.1999,.6881;2.967,1.3831,-.2314; 0.5948182 0.3743391 0.3155875 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 5.54D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60124892774 -1012.64051390776 -0.039264980021 -1012.64070563917 -0.000191731404 -1012.64085908716 -0.000153447998 -1012.64086978389 -0.000010696725 -1012.64087074071 -0.000000956821 -1012.64087076048 -0.000000019770 -1012.64087076670 -0.000000006221 -1012.64087076674 -0.000000000043 -1012.64087077 9 1.009182886566e+03 -4.563750400436e+03 1.468193182860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.29460 5.29861 5.31118 5.32196 5.33559 5.34078 5.34869 5.35179 5.36427 5.36612 5.37528 5.38398 5.40115 5.40768 5.41783 5.43482 5.44297 5.45011 5.45724 5.45836 5.46918 5.48849 5.51529 5.56318 5.59070 5.59610 5.60221 5.60583 5.61194 5.61766 5.62245 5.63548 5.63912 5.64381 5.65579 5.66685 5.68028 5.68951 5.70004 5.70830 5.73110 5.75362 5.80188 5.83169 5.83812 5.84459 5.85855 5.88015 5.89819 5.90730 5.91201 5.93099 6.00957 6.15251 6.43885 6.49731 6.53007 6.55027 6.59705 6.62087 6.65163 6.65579 6.65731 6.67582 6.69679 6.71107 6.73574 6.76863 6.81034 6.86391 6.86841 6.92752 6.94064 6.95387 6.97035 6.98863 6.99322 7.00632 7.01602 7.01907 7.03430 7.04665 7.07761 7.08949 7.09539 7.09626 7.10447 7.11438 7.12623 7.13162 7.14777 7.16173 7.22342 7.30322 7.36765 7.39692 7.46351 7.47599 7.66426 8.06275 8.07744 14.35647 14.36699 14.37637 14.37735 14.37821 14.38194 14.38376 14.38478 14.38605 14.38837 14.39077 14.39419 14.40481 14.40595 14.40744 14.43772 14.43834 14.43879 14.45014 14.45699 14.45930 14.46543 14.47080 14.47657 14.49425 14.49761 14.55332 14.66678 14.68008 14.69619 14.70389 14.71097 14.71206 14.71461 14.72239 14.79041 14.99031 15.06979 15.08274 15.08743 15.09359 15.09485 15.09634 15.09949 15.10211 16.03083 19.35317 19.35800 19.37867 19.38466 19.40269 19.42102 19.42707 19.46314 19.51671 19.53787 19.55597 19.58344 19.61292 19.62547 19.65570 50.00755 50.04562 50.05167 50.05568 50.05900 50.06630 50.07591 50.08059 50.19179 66.98895 67.06755 67.07566 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.259727 -0.458790 -0.509409 -0.485960 -0.982293 0.291557 0.327621 0.448996 0.424774 -0.779340 0.386005 -0.806993 0.398537 0.369677 0.391407 -0.756625 0.291555 -0.740985 0.390886 -0.813617 0.371112 -0.852152 0.460609 0.414901 -0.783639 0.421731 0.344650 -0.758257 0.399231 0.335085 -1.00000 -5.1397 1.5620 0.1328 5.3734 -127.6539 -99.1956 -108.8272 12.7076 1.7012 5.6883 -15.7617 12.6966 3.0650 12.7076 1.7012 5.6883 -80.5135 62.3261 -13.6438 -48.1102 -42.3088 -9.1159 -1.1407 21.6096 11.2852 -4.9108 -2975.0507 -1374.4402 -911.7316 226.8295 48.9171 97.0161 50.0150 16.0771 8.6586 -654.1189 -721.9877 -371.6427 8.2784 1.8166 20.5894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-163 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF87 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6408708 RMSD=4.484e-09 Dipole=-2.0013336,0.6572181,0.1789088 Quadrupole=-12.991698,12.4061719,0.585526,7.4148095,2.6484365,1.0213738 PG=C01 [X(B1F3H17O9)] 0 -0.7320258049 -1.2228822514 0.6061121544 0 -0.0246158801 -0.106303985 1.1597995563 0 -0.5741929043 -1.1747246913 -0.8271191298 0 -0.0876904534 -2.4151415728 1.0444323798 0 -2.0967101364 -1.1301589711 1.0090025344 0 -2.6187367674 -1.8720070276 0.6809991447 0 1.9102199474 -0.037663464 1.5867888132 0 -1.1230755056 3.171504939 0.6167587632 0 2.2806110155 -0.1482217371 -1.7977676548 0 0.1803117364 2.2780303307 -0.3447966691 0 -0.4033488595 2.0001823766 -1.0845088579 0 2.8256545592 1.358087532 -0.9360932041 0 2.9468938529 0.8971432022 -0.0793704262 0 0.1559212806 1.5081499999 0.2488921828 0 1.9614192559 1.8024180881 -0.8362889021 0 -1.9103459491 3.4217809403 1.1446722675 0 -2.214926881 4.2545088059 0.7635419948 0 2.864803284 -0.1480141973 1.4602407192 0 2.9259912777 -1.0315022701 1.038950636 0 1.9472971557 -1.0056859299 -2.1436014807 0 1.0322244033 -1.0463775144 -1.8232647499 0 -3.36293035 1.2285039058 0.0976064427 0 -2.940703177 0.4309739523 0.4776238761 0 -2.9282006743 1.9864433784 0.5386111497 0 -1.6772586232 1.1611904179 -2.1297360142 0 -2.3614364042 1.2253312781 -1.426105921 0 -1.2929081771 0.2845133498 -1.9786592628 0 2.6341090813 -2.5965772758 0.0852672911 0 2.48870047 -2.1199966537 -0.7595527143 0 1.7367901262 -2.7152526188 0.4356301529