Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF27 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:-.9352,-1.0507,.1495;-2.2318,-.976,.6902;-.0052,-.9594,1.2229;-.7743,-2.3295,-.4307;-.689,-.0104,-.8157;-1.4687,.5716,-.962;-2.438,.4792,2.7238;2.5413,1.5427,-.6086;1.2095,-2.9727,-1.2692;1.4275,-.273,-2.7111;2.1175,.2198,-2.2233;-1.6422,3.059,1.1238;-.7319,2.8968,.8208;.6354,-.1609,-2.1557;-1.75,2.4064,1.8425;3.257,1.0227,-1.0104;3.2834,.2209,-.4491;-1.7305,1.032,3.0734;-.9312,.5784,2.7817;2.0588,-2.728,-1.6532;1.8571,-1.8905,-2.1282;.8953,2.033,.2752;1.1481,1.6928,1.1407;.3872,1.2959,-.1242;-2.772,1.743,-.9893;-3.4995,1.2273,-.6275;-2.4379,2.2642,-.223;3.0222,-1.297,.5194;2.1882,-1.0547,.9364;2.743,-1.8709,-.2248; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228672/Gau-27920.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228672/" 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/ CONF27 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 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12 13 15 16 17 18 20 20 22 22 25 25 28 28 2 3 4 5 6 14 24 25 18 16 22 20 11 14 21 16 13 15 27 22 18 17 28 19 21 30 23 24 26 27 29 30 1.4069 1.4232 1.4134 1.4404 0.9839 1.89 1.8283 1.7525 0.9635 0.9716 1.9315 0.9636 0.9781 0.9739 1.7722 1.8478 0.973 0.9767 1.7546 1.9214 1.8451 0.9791 1.8194 0.9643 0.9838 1.8009 0.9637 0.9803 0.9623 0.9851 0.9634 0.9804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 6 6 14 16 11 11 14 13 13 15 12 8 8 11 7 7 15 9 9 21 8 8 8 13 13 23 6 6 26 17 17 29 1 1 1 1 1 1 5 5 5 5 5 5 8 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 24 14 24 24 22 14 21 21 15 27 27 22 11 17 17 15 19 19 21 30 30 13 23 24 23 24 24 26 27 27 29 30 30 108.0006 108.1032 112.1291 107.0559 110.3275 111.0343 113.0431 122.5028 111.2952 119.8028 95.7469 84.9851 162.3254 103.3775 97.1666 96.5818 102.7683 96.3013 102.2483 162.877 92.8495 102.7692 92.1257 100.2267 103.2338 99.0561 103.1751 98.0265 93.1924 164.967 95.6105 93.6903 97.2266 90.8502 103.6729 101.4318 95.1233 104.3279 98.3325 97.1938 103.2463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 10 5 12 16 10 5 12 20 5 10 5 12 16 10 5 12 20 6 11 14 15 17 21 24 27 30 6 11 14 15 17 21 24 27 30 25 16 10 18 28 20 22 25 28 25 16 10 18 28 20 22 25 28 2 3 8 1 5 1 7 1 1 2 3 8 1 5 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.4361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.9308 172.886 172.6405 169.9923 172.0902 176.3612 173.2746 173.4807 170.6535 179.0013 172.3002 174.3438 178.63 185.7433 183.3431 184.2279 185.5753 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 1 6 6 24 24 1 1 1 6 6 6 14 14 14 1 1 14 14 24 24 22 22 16 16 16 14 14 21 21 11 11 14 14 15 27 13 13 27 27 13 13 15 15 12 12 12 8 8 11 11 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 20 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 16 16 22 22 22 16 16 16 16 20 20 20 20 13 13 18 18 18 18 25 25 25 25 22 22 22 28 28 28 28 28 28 28 28 6 14 24 6 14 24 6 14 24 11 21 11 21 11 21 8 13 23 8 13 23 8 13 23 26 27 26 27 26 27 11 17 13 23 24 8 17 8 17 9 30 9 30 22 22 7 19 7 19 6 26 6 26 8 23 24 29 30 29 30 17 29 17 29 -1.4805 -157.1854 104.9344 -121.905 82.3901 -15.4901 119.568 -36.1369 -134.0171 -95.1468 2.4907 107.959 -154.4035 15.5452 113.1827 104.1346 -90.2629 6.6118 -139.1181 26.4844 123.3591 -19.4667 146.1358 -116.9895 -20.8334 84.2327 141.1579 -113.776 -134.2778 -29.2117 57.6501 -35.1793 -141.5613 69.8881 -34.2551 -24.9333 77.8256 -122.0752 -19.3163 123.0183 25.1976 19.1436 -78.677 43.2559 -60.8593 -117.8324 -13.1335 -19.9425 84.7564 36.4693 138.4245 -67.3987 34.5564 140.6663 -70.8945 33.0026 10.2241 114.1705 -82.1807 21.7657 -123.2268 -24.1293 -19.8694 79.228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1067.3903977815 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= 1.10D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 44 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00176 0.00330 0.00346 0.00400 0.00530 0.00568 0.00623 0.00647 0.00732 0.00926 0.01131 0.01259 0.01388 0.01528 0.01567 0.02304 0.02498 0.02909 0.03304 0.03468 0.03662 0.03846 0.04087 0.04355 0.04466 0.04823 0.04909 0.05113 0.05191 0.05468 0.05631 0.05785 0.06083 0.06168 0.06183 0.06255 0.06340 0.06384 0.06649 0.06918 0.07046 0.07193 0.07320 0.07453 0.07840 0.08010 0.08273 0.08813 0.09116 0.09524 0.09853 0.10322 0.11386 0.12042 0.14501 0.15424 0.16470 0.23736 0.26074 0.26754 0.34561 0.36794 0.39564 0.41960 0.42296 0.43734 0.46515 0.48666 0.48903 0.49496 0.50654 0.51229 0.51684 0.52004 0.52572 0.54375 0.54696 0.54878 0.54902 0.55164 0.55890 0.64514 0.86734 -6.71869152e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D59 D60 D61 D62 D63 D64 2.70651 2.70182 2.70526 2.70447 1.85750 3.44303 3.31772 3.36397 1.83927 1.84637 3.58980 1.83492 1.84930 1.85275 3.47085 3.57458 1.84547 1.85362 3.42506 3.62262 3.43376 1.85375 3.48790 1.82419 1.85576 3.53257 1.82535 1.86586 1.82460 1.86002 1.83532 1.85242 1.88265 1.87004 1.95427 1.87136 1.91914 1.96256 1.98373 2.17539 1.95414 1.92743 1.80512 1.53319 2.92185 1.79515 1.74766 1.57755 1.81151 1.73254 1.59936 2.91374 1.60435 1.81046 1.58823 1.79481 1.83110 1.95619 1.79638 1.63499 1.60475 2.78194 1.75055 1.61053 1.73677 1.53747 1.83018 1.85805 1.63907 1.83072 1.71775 1.74308 1.79321 3.21932 2.87072 3.02574 3.00050 2.99743 2.90823 3.15764 2.96173 2.91238 2.95440 3.17741 3.05408 3.25689 3.09995 3.22279 3.24447 3.17586 3.21896 -0.34750 -2.79088 1.69008 -2.44017 1.39963 -0.40259 1.75919 -0.68419 -2.48641 -1.58111 0.16461 2.20212 -2.33535 0.40531 2.15102 1.70424 -1.79749 -0.07473 -2.43789 0.34356 2.06633 -0.51218 2.26927 -2.29115 -0.13511 1.71314 2.50290 -1.93204 -2.20980 -0.36156 0.84082 -0.75614 -1.81487 1.60912 -0.23310 -0.53317 1.27855 -2.11740 -0.30568 2.00223 0.37323 0.21488 -1.41413 0.71033 -0.93037 -0.94914 0.99691 0.76894 2.71499 0.52659 2.38219 -1.28672 0.56888 2.04359 -1.37971 0.44854 0.12558 1.93934 -1.46687 0.34688 -1.98462 -0.25506 -0.18827 1.54129 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 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0.00001 0.00013 -0.00015 -0.00000 0.00001 0.00007 -0.00001 -0.00013 0.00003 0.00002 0.00015 -0.00026 0.00002 -0.00024 0.00006 0.00003 -0.00031 -0.00026 -0.00015 -0.00013 -0.00006 -0.00007 0.00022 0.00002 -0.00008 0.00021 0.00009 -0.00009 0.00003 0.00011 -0.00013 0.00031 0.00018 0.00021 0.00032 0.00019 0.00022 0.00031 0.00018 0.00021 -0.00021 -0.00039 -0.00028 -0.00046 -0.00010 -0.00028 0.00005 0.00017 0.00019 -0.00003 0.00009 0.00011 0.00010 0.00022 0.00024 0.00002 0.00005 -0.00003 -0.00000 -0.00008 -0.00005 0.00012 0.00000 -0.00047 -0.00028 -0.00026 0.00008 0.00005 -0.00012 -0.00015 0.00026 0.00017 0.00023 0.00014 0.00022 0.00003 -0.00038 -0.00047 -0.00032 -0.00042 -0.00010 -0.00024 -0.00008 -0.00022 0.00025 0.00005 0.00005 0.00038 0.00037 0.00032 0.00031 -0.00023 -0.00009 -0.00024 -0.00010 -0.00011 0.00009 0.00009 -0.00003 0.00000 0.00015 -0.00005 0.00007 -0.00003 0.00001 -0.00015 -0.00000 -0.00002 -0.00003 -0.00002 0.00029 0.00002 -0.00005 -0.00022 -0.00040 0.00081 -0.00002 0.00027 -0.00001 -0.00000 0.00043 0.00000 0.00003 0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00005 0.00003 -0.00008 0.00005 -0.00003 -0.00011 -0.00008 -0.00003 0.00041 -0.00016 -0.00009 -0.00021 0.00002 -0.00009 0.00025 -0.00004 0.00008 -0.00010 0.00023 0.00012 -0.00007 -0.00009 -0.00031 0.00003 -0.00056 -0.00001 -0.00012 -0.00015 0.00002 -0.00009 0.00010 0.00000 0.00016 -0.00001 -0.00019 -0.00008 -0.00001 0.00026 -0.00020 0.00003 0.00000 0.00014 -0.00002 -0.00023 -0.00029 -0.00011 -0.00024 -0.00005 -0.00023 0.00037 0.00003 -0.00017 0.00004 0.00021 -0.00014 0.00011 -0.00006 -0.00017 0.00069 0.00020 0.00039 0.00066 0.00017 0.00036 0.00075 0.00026 0.00045 -0.00014 -0.00022 -0.00047 -0.00054 -0.00027 -0.00034 0.00009 0.00009 0.00010 -0.00022 -0.00021 -0.00020 0.00019 0.00020 0.00020 0.00016 0.00013 0.00029 0.00026 0.00025 0.00022 -0.00035 -0.00029 -0.00066 0.00005 0.00005 0.00030 0.00022 0.00003 -0.00004 -0.00006 0.00007 -0.00011 0.00002 0.00042 0.00051 -0.00019 -0.00059 -0.00014 -0.00054 -0.00039 -0.00061 -0.00034 -0.00057 0.00042 -0.00029 -0.00028 0.00050 0.00053 0.00038 0.00041 -0.00025 -0.00001 -0.00026 -0.00002 2.70640 2.70192 2.70535 2.70444 1.85750 3.44319 3.31768 3.36404 1.83924 1.84638 3.58965 1.83492 1.84927 1.85272 3.47083 3.57487 1.84549 1.85357 3.42485 3.62221 3.43457 1.85372 3.48818 1.82418 1.85575 3.53301 1.82535 1.86589 1.82460 1.86002 1.83532 1.85238 1.88264 1.87009 1.95430 1.87127 1.91918 1.96253 1.98363 2.17531 1.95411 1.92784 1.80495 1.53310 2.92163 1.79517 1.74757 1.57780 1.81147 1.73262 1.59926 2.91396 1.60447 1.81039 1.58814 1.79450 1.83112 1.95563 1.79637 1.63486 1.60459 2.78196 1.75046 1.61063 1.73677 1.53762 1.83016 1.85786 1.63899 1.83071 1.71801 1.74288 1.79324 3.21932 2.87086 3.02573 3.00027 2.99714 2.90812 3.15740 2.96167 2.91215 2.95478 3.17744 3.05391 3.25693 3.10016 3.22265 3.24458 3.17580 3.21879 -0.34681 -2.79069 1.69047 -2.43951 1.39980 -0.40223 1.75994 -0.68393 -2.48596 -1.58125 0.16439 2.20165 -2.33589 0.40504 2.15068 1.70433 -1.79740 -0.07462 -2.43811 0.34335 2.06612 -0.51199 2.26946 -2.29094 -0.13494 1.71327 2.50319 -1.93178 -2.20956 -0.36134 0.84046 -0.75643 -1.81554 1.60917 -0.23306 -0.53288 1.27877 -2.11736 -0.30572 2.00217 0.37329 0.21477 -1.41411 0.71075 -0.92986 -0.94933 0.99632 0.76880 2.71445 0.52621 2.38158 -1.28706 0.56831 2.04401 -1.38000 0.44826 0.12609 1.93987 -1.46649 0.34729 -1.98487 -0.25507 -0.18852 1.54127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.001597 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.316908e-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 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12 13 15 16 17 18 20 20 22 22 25 25 28 28 2 3 4 5 6 14 24 25 18 16 22 20 11 14 21 16 13 15 27 22 18 17 28 19 21 30 23 24 26 27 29 30 1.4322 1.4297 1.4316 1.4311 0.9829 1.822 1.7557 1.7801 0.9733 0.9771 1.8996 0.971 0.9786 0.9804 1.8367 1.8916 0.9766 0.9809 1.8125 1.917 1.8171 0.981 1.8457 0.9653 0.982 1.8694 0.9659 0.9874 0.9655 0.9843 0.9712 0.9803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 6 6 14 16 11 11 14 13 13 15 12 8 8 11 7 7 15 9 9 21 8 8 8 13 13 23 6 6 26 17 17 29 1 1 1 1 1 1 5 5 5 5 5 5 8 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 24 14 24 24 22 14 21 21 15 27 27 22 11 17 17 15 19 19 21 30 30 13 23 24 23 24 24 26 27 27 29 30 30 107.868 107.1452 111.9714 107.2208 109.9584 112.4466 113.6596 124.6408 111.9637 110.4338 103.4256 87.8454 167.4095 102.8548 100.1334 90.3869 103.7918 99.267 91.6366 166.9448 91.9225 103.7317 90.9986 102.8353 104.914 112.0815 102.9252 93.678 91.9451 159.3933 100.2993 92.2765 99.5096 88.0904 104.8614 106.4584 93.912 104.8927 98.4199 99.8712 102.7434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 10 5 12 16 10 5 12 20 5 10 5 12 16 10 5 12 6 11 14 15 17 21 24 27 30 6 11 14 15 17 21 24 27 25 16 10 18 28 20 22 25 28 25 16 10 18 28 20 22 25 2 3 8 1 5 1 7 1 1 2 3 8 1 5 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 184.4532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.4803 173.3623 171.9159 171.7404 166.6292 180.9195 169.6945 166.8669 169.2749 182.0523 174.9858 186.6061 177.6138 184.652 185.8943 181.9636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2 2 2 3 3 3 4 4 4 1 1 6 6 24 24 1 1 1 6 6 6 14 14 14 1 1 14 14 24 24 22 22 16 16 16 14 14 21 21 11 11 14 14 15 27 13 13 27 27 13 13 15 15 12 12 12 8 8 11 11 9 9 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 16 16 22 22 22 16 16 16 16 20 20 20 20 13 13 18 18 18 18 25 25 25 25 22 22 22 28 28 28 28 28 28 28 6 14 24 6 14 24 6 14 24 11 21 11 21 11 21 8 13 23 8 13 23 8 13 23 26 27 26 27 26 27 11 17 13 23 24 8 17 8 17 9 30 9 30 22 22 7 19 7 19 6 26 6 26 8 23 24 29 30 29 30 17 29 17 -19.9103 -159.9058 96.8347 -139.8114 80.193 -23.0665 100.7943 -39.2012 -142.4607 -90.5908 9.4312 126.172 -133.806 23.2224 123.2444 97.646 -102.9889 -4.2815 -139.6808 19.6844 118.3918 -29.3457 130.0195 -131.2731 -7.7412 98.1555 143.4054 -110.698 -126.6125 -20.7158 48.1752 -43.3235 -103.9846 92.196 -13.3559 -30.5485 73.2553 -121.318 -17.5142 114.7193 21.3843 12.3115 -81.0235 40.6991 -53.3063 -54.3817 57.1187 44.057 155.5573 30.1716 136.4894 -73.7236 32.5942 117.0892 -79.0514 25.6993 7.1955 111.116 -84.0456 19.8749 -113.7104 -14.614 -10.787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0338844936 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:-.9352,-1.0507,.1495;-2.2318,-.976,.6902;-.0052,-.9594,1.2229;-.7743,-2.3295,-.4307;-.689,-.0104,-.8157;-1.4687,.5716,-.962;-2.438,.4792,2.7238;2.5413,1.5426,-.6086;1.2095,-2.9727,-1.2692;1.4275,-.273,-2.7111;2.1175,.2198,-2.2233;-1.6422,3.059,1.1238;-.7319,2.8968,.8208;.6354,-.1609,-2.1557;-1.75,2.4064,1.8425;3.257,1.0227,-1.0104;3.2834,.2209,-.4491;-1.7305,1.032,3.0734;-.9312,.5784,2.7817;2.0588,-2.728,-1.6532;1.8571,-1.8905,-2.1282;.8953,2.033,.2752;1.1481,1.6928,1.1407;.3872,1.2959,-.1242;-2.772,1.743,-.9893;-3.4995,1.2273,-.6275;-2.4379,2.2642,-.223;3.0222,-1.2969,.5194;2.1882,-1.0547,.9364;2.743,-1.8709,-.2248; 0.000000 1.406856 0.000000 1.423182 2.289577 0.000000 1.413413 2.283141 2.281046 0.000000 1.440365 2.362320 2.350385 2.352406 0.000000 2.037662 2.388961 3.042973 3.029972 0.983876 0.000000 3.350542 2.509129 3.200146 4.539556 3.978296 3.812226 0.000000 4.402975 5.550968 4.012338 5.100799 3.590225 4.141033 6.085138 0.000000 3.210379 4.434980 3.426317 2.247746 3.547616 4.453026 6.415946 4.753793 0.000000 3.790835 5.045198 4.242660 3.778562 2.853269 3.487246 6.711640 2.992915 3.068425 0.000000 4.069757 5.369787 4.215689 4.251380 3.148096 3.817773 6.730010 2.130002 3.453471 0.978149 0.000000 4.282366 4.100791 4.340141 5.674946 3.753817 3.250789 3.138173 4.775191 7.088024 5.935625 5.779226 0.000000 4.009355 4.155152 3.944599 5.374208 3.336441 3.021256 3.518002 3.819838 6.526008 5.213963 4.955042 0.972999 0.000000 2.927883 4.121219 3.530290 3.108948 1.890030 2.527584 5.802149 2.988037 3.003636 0.973926 1.531707 5.129351 4.480967 0.000000 3.934719 3.605640 3.841487 5.343049 3.746035 3.363171 2.227993 5.016927 6.883077 6.165330 6.022430 0.976710 1.523403 5.316676 0.000000 4.818592 6.083922 4.422421 5.274895 4.083650 4.747456 6.831710 0.971595 4.496953 2.813941 1.847813 5.718711 4.772556 3.096096 5.926553 0.000000 4.446559 5.757474 3.873404 4.792688 3.996015 4.792585 6.547382 1.524179 3.895253 2.967334 2.123027 5.898346 4.989598 3.173433 5.946708 0.979088 0.000000 3.676905 3.156456 3.219783 4.949033 4.158933 4.070015 0.963489 5.662713 6.598508 6.718400 6.597103 2.813738 3.090055 5.862111 1.845100 6.446148 6.181051 0.000000 3.095517 2.912376 2.377392 4.335841 3.653305 3.782077 1.511131 4.947947 5.796779 6.038141 5.871349 3.067165 3.042975 5.232464 2.212310 5.667305 5.322468 0.964277 0.000000 3.876440 5.193294 3.957256 3.111192 3.954415 4.879394 7.047366 4.422993 0.963591 2.746834 3.002997 7.409352 6.748908 2.978060 7.286253 3.989633 3.412641 7.130055 6.288115 0.000000 3.700024 5.049679 3.945266 3.162046 3.426419 4.299208 6.899684 3.816289 1.525913 1.772225 2.128399 6.878838 6.190203 2.117780 6.873266 3.419973 3.051577 6.962001 6.162574 0.983758 0.000000 3.588263 4.359481 3.265448 4.724068 2.806305 3.042166 4.418203 1.931545 5.247944 3.810323 3.320215 2.865626 1.921400 3.284813 3.097366 2.872463 3.084039 3.965709 3.425582 5.266851 4.700568 0.000000 3.584545 4.329997 2.893179 4.726842 3.178511 3.539167 4.103494 2.241322 5.251475 4.333391 3.798103 3.106850 2.255288 3.816424 3.066076 3.086029 3.041929 3.529635 2.873719 5.308351 4.901867 0.963688 0.000000 2.707440 3.561485 2.656090 3.819199 1.828327 2.161259 4.093880 2.221610 4.495339 3.199300 2.925384 2.963905 2.169936 2.512140 3.109526 3.015878 3.106277 3.844377 3.270679 4.617768 4.041009 0.980280 1.528480 0.000000 3.532077 3.241189 4.455545 4.570309 2.728206 1.752538 3.936449 5.330680 6.178063 4.966340 5.267800 2.733729 2.961374 4.073735 3.082788 6.071902 6.267088 4.253889 4.354886 6.615657 5.993992 3.889966 4.461606 3.305893 0.000000 3.516985 2.863228 4.518439 4.485142 3.076721 2.160088 3.594131 6.049067 6.342486 5.555888 5.925550 3.141871 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3.330897 6.538838 3.042112 2.172133 6.270360 5.342044 1.800906 2.099611 4.347919 4.136184 3.948200 6.637746 6.980698 6.628748 0.980433 1.523909 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 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0.980257 1.524521 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:.122,-1.3498,-.1393;1.3886,-2.0026,-.2833;-.3282,-.9734,-1.4431;-.7998,-2.3234,.3626;.2075,-.1942,.7005;.9971,-.1895,1.2858;2.8437,-1.099,-.9435;-1.3322,2.5715,-.5986;-2.6066,-1.7425,.7041;-2.025,1.0254,1.8602;-2.2219,1.6644,1.1456;3.2625,1.791,.1076;2.3614,2.0581,-.1576;-1.2106,.5837,1.5393;3.4469,1.0051,-.4496;-2.3051,2.5793,-.5079;-2.5883,1.7598,-.9666;3.6288,-.6143,-1.2534;3.5238,-.5578,-2.2113;-3.3954,-1.194,.8445;-3.0348,-.4039,1.3028;.519,2.1529,-.6787;.607,1.938,-1.6163;.382,1.2834,-.2314;2.4872,.1301,2.2058;3.0305,-.6646,2.1313;2.8506,.749,1.5322;-2.9652,.0848,-1.6441;-2.0542,-.2361,-1.745;-3.2634,-.3644,-.8255; 0.6099457 0.3560927 0.3083739 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= 1.24D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 2.51346370e+00 -3.67199226e-01 -1.29289347e+00 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 0.002166306 0.005584734 -0.005229447 -0.009603207 0.001612004 0.004132610 0.007167772 0.001754054 0.007294984 0.003282642 -0.009563961 -0.004706072 0.002411850 0.002936508 -0.002557587 0.001080282 -0.001742527 0.000962169 -0.002687847 -0.002341650 -0.001491491 -0.003109754 0.002707462 0.001423878 -0.004537887 -0.001330887 0.002136586 0.001006354 -0.000706459 -0.003117533 0.001645963 0.001479444 0.000430972 -0.001939654 0.002954129 -0.000556365 0.003466694 -0.000422683 -0.001481321 -0.004278646 0.000125306 0.003162695 -0.000460186 -0.001349681 0.002386170 0.002503854 0.000329943 -0.002406608 0.000950432 -0.002004953 0.000983367 -0.000503148 0.002476347 0.001459491 0.003657141 -0.002092778 -0.001713319 0.002811832 -0.000935111 -0.000496704 -0.000461298 0.001449294 -0.001315265 0.001298822 0.002591469 -0.000877979 0.001040917 -0.000223574 0.002830172 -0.002788798 -0.003581107 -0.001804353 0.000081610 0.001509955 -0.002306053 -0.002973744 -0.001907649 0.000310775 0.000401758 0.001123000 0.001120565 0.003421661 0.000393332 0.000594210 -0.004981346 0.001077514 0.002754507 -0.000070376 -0.001901474 -0.001923054 0.009603207 0.002891012 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59505480063 -1012.59505533549 -0.000000534863 -1012.59505533262 0.000000002871 -1012.59505534319 -0.000000010564 -1012.59505534321 -0.000000000024 -1012.59505534322 -0.000000000012 -1012.59505534 6 1.009315955727e+03 -4.553150587118e+03 1.462716283737e+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) PT69107.800S Tue Aug 1 13:46:19 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.211378 -0.506267 -0.570540 -0.475064 -1.161587 0.509981 0.297597 0.388906 0.310576 -0.784551 0.387389 -0.767563 0.377014 0.393142 0.389607 -0.785031 0.389269 -0.577387 0.300544 -0.712344 0.384569 -0.745666 0.307613 0.444427 -0.738811 0.311528 0.423620 -0.719302 0.319719 0.397235 -1.00000 -24.64389 -24.64035 -24.63842 -19.12918 -19.12629 -19.12334 -19.11653 -19.11540 -19.11345 -19.11024 -19.11004 -19.10727 -6.85085 -1.19402 -1.15234 -1.14840 -1.02311 -1.01805 -1.01447 -1.01210 -1.00313 -1.00000 -0.99636 -0.99175 -0.98430 -0.57279 -0.54248 -0.53508 -0.53093 -0.52608 -0.52313 -0.52195 -0.51808 -0.51663 -0.51169 -0.49512 -0.48985 -0.43722 -0.42423 -0.41793 -0.41597 -0.41121 -0.40591 -0.40429 -0.39951 -0.39883 -0.39398 -0.38981 -0.38011 -0.37640 -0.36634 -0.35014 -0.32555 -0.32307 -0.32244 -0.31812 -0.31629 -0.31460 -0.31315 -0.31101 -0.30840 -0.00416 0.02095 0.02674 0.03211 0.06935 0.07356 0.07515 0.08654 0.09246 0.11196 0.11527 0.12211 0.12914 0.13184 0.13737 0.14434 0.15345 0.15535 0.16040 0.16595 0.16946 0.17341 0.17586 0.18299 0.18772 0.19315 0.20200 0.20979 0.21045 0.21726 0.22091 0.22698 0.23041 0.23880 0.24011 0.24532 0.24939 0.25536 0.25834 0.26372 0.26589 0.26715 0.27087 0.27329 0.27724 0.28322 0.28426 0.29142 0.30305 0.30691 0.30970 0.31338 0.32892 0.33500 0.34946 0.35375 0.35910 0.36870 0.38059 0.39700 0.40740 0.41414 0.43341 0.43967 0.45835 0.46854 0.48366 0.49814 0.50946 0.52171 0.52390 0.52576 0.52983 0.53910 0.54355 0.54799 0.55637 0.56598 0.57084 0.57456 0.59411 0.59749 0.60296 0.60886 0.63583 0.65575 0.66245 0.66672 0.66951 0.67533 0.69278 0.73831 0.76197 0.80422 0.94148 0.95186 0.96441 0.97453 0.98339 0.99414 1.00382 1.01004 1.01412 1.02192 1.02955 1.03654 1.04791 1.05239 1.05884 1.06386 1.07072 1.07354 1.07896 1.08649 1.10347 1.10512 1.11163 1.12229 1.12911 1.15241 1.16993 1.20350 1.21137 1.24499 1.25569 1.27103 1.27684 1.28906 1.29679 1.31338 1.32060 1.33886 1.34493 1.34889 1.35242 1.36576 1.36964 1.37363 1.38418 1.39290 1.39491 1.40265 1.42037 1.42189 1.43008 1.43420 1.44044 1.44975 1.45696 1.46337 1.47364 1.48896 1.50091 1.50639 1.51978 1.52448 1.53874 1.55239 1.55922 1.57996 1.59060 1.60216 1.61584 1.63056 1.63659 1.66462 1.68066 1.68744 1.71314 1.72819 1.73257 1.75421 1.76048 1.77795 1.78629 1.79784 1.81956 1.85222 1.99997 2.04274 2.05131 2.05624 2.08980 2.11945 2.17763 2.21673 2.23350 2.24983 2.28607 2.29564 2.30179 2.31886 2.32024 2.34833 2.37096 2.38940 2.40149 2.42675 2.44733 2.47029 2.53459 2.58178 2.64003 2.64788 2.66384 2.69454 2.69858 2.71017 2.71452 2.72508 2.73701 2.75689 2.76474 2.77207 2.79183 2.81109 2.84561 2.91476 3.07966 3.08697 3.09193 3.09729 3.11712 3.12271 3.12477 3.13021 3.13352 3.13680 3.14790 3.15183 3.15331 3.16510 3.17190 3.18436 3.20556 3.22132 3.23625 3.30937 3.31623 3.32957 3.34368 3.36149 3.37027 3.38666 3.40520 3.56226 3.66882 3.69763 3.71092 3.72686 3.73895 3.75582 3.78949 3.79413 3.81090 3.81781 3.83587 3.84122 3.85166 3.86240 3.87900 3.91170 3.91902 3.92394 3.92706 3.93030 3.93944 3.94539 3.95358 3.95951 3.96868 3.98824 4.10230 4.21401 4.22554 4.36570 4.65854 4.66060 4.99832 5.02364 5.03579 5.04685 5.05354 5.06354 5.08826 5.16975 5.17227 5.33380 5.36847 5.38293 5.39318 5.41198 5.42981 5.45023 5.46238 5.49795 5.64647 5.66232 5.68094 5.68521 5.70508 5.71317 5.73308 5.75225 5.77821 6.33764 6.34554 6.39598 6.43106 6.44681 6.46177 6.50707 6.63047 6.70277 14.57088 49.88637 49.89823 49.90779 49.92019 49.92667 49.93261 49.95208 49.96860 49.99430 66.84394 66.85259 66.87256 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 1.107548 -0.460902 -0.530706 -0.458377 -1.049795 0.497265 0.328579 0.400873 0.318975 -0.787858 0.373965 -0.764505 0.386909 0.392663 0.394377 -0.797277 0.395180 -0.668414 0.315595 -0.726371 0.383739 -0.776362 0.315108 0.459295 -0.724612 0.313721 0.387739 -0.718097 0.316527 0.375219 -1.00000 2.98455880e+00 -5.81281962e-01 -1.90097690e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5860 -1.4775 -4.8318 9.1146 -135.2464 -116.2320 -95.3006 -3.7435 -6.4770 -6.5465 -19.6534 -0.6390 20.2924 -3.7435 -6.4770 -6.5465 63.9154 -42.6603 -57.1343 20.3118 -44.4312 -13.1750 54.8807 -13.4714 -4.3703 -20.5544 -3445.8715 -1442.5694 -845.2670 -156.6032 -21.4842 46.5693 16.6066 -102.1204 -53.4366 -871.0311 -636.4022 -329.4724 -6.2733 1.1131 -12.5333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5950553 4.597E-9 1.052E-5 -4.7410856,-7.2675768,12.0086624,9.1782935,8.9100453,1.3839709 C01 [X(B1F3H17O9)] -1.7041056 0.8993416 3.0243019 -0.000019964 0.000023368 0.000014256 0.000016760 -0.000002492 -0.000009198 0.000000646 -0.000001517 0.000007419 0.000009594 -0.000016057 -0.000004701 0.000012443 -0.000004016 -0.000004787 -0.000016397 0.000004284 0.000005687 0.000003559 0.000001341 -0.000003343 -0.000006622 0.000009899 0.000011123 0.000010123 -0.000002993 0.000001750 0.000000928 -0.000019288 0.000013507 -0.000004104 -0.000009077 -0.000003515 -0.000006748 -0.000007690 -0.000021053 -0.000003764 -0.000017968 0.000020147 0.000004007 0.000005138 -0.000001767 0.000008325 0.000027466 -0.000027723 0.000000761 -0.000003805 0.000000910 0.000001526 0.000004292 -0.000004632 -0.000013000 -0.000014613 0.000014237 -0.000005835 0.000006892 -0.000010959 -0.000009355 -0.000007575 0.000009255 0.000013420 0.000009789 0.000004359 -0.000001767 0.000017584 -0.000007296 0.000001527 0.000002859 -0.000005753 -0.000003918 -0.000009158 -0.000009307 0.000004876 -0.000008318 -0.000001589 0.000000469 -0.000006122 -0.000005829 -0.000008247 -0.000003458 -0.000008896 -0.000012897 0.000001315 0.000013895 0.000007854 -0.000000734 0.000004530 0.000015798 0.000020655 0.000009272 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:-.5985,-1.1235,.3965;-1.8086,-1.0515,1.1592;.4992,-1.1057,1.3125;-.5858,-2.398,-.2554;-.4819,-.0363,-.5268;-1.3377,.4029,-.7291;-2.1897,.4237,2.183;2.583,1.4843,-.4864;.9128,-2.7938,-1.4026;1.2838,-.0497,-2.6943;2.0544,.3574,-2.2492;-1.5903,3.184,.8971;-.6613,2.9412,.7188;.5961,-.036,-1.9956;-1.8599,2.5683,1.6115;3.2852,1.0035,-.9663;3.3111,.1278,-.525;-2.4172,1.2199,2.6945;-1.8873,1.1581,3.4991;1.7119,-2.7135,-1.9484;1.6134,-1.8239,-2.3525;1.0129,2.0578,.416;1.2574,1.8617,1.3296;.5036,1.2673,.1149;-2.7225,1.4879,-1.0012;-3.482,1.0753,-.5708;-2.405,2.1641,-.3604;3.0958,-1.5441,.2267;2.2952,-1.3644,.7463;2.7458,-2.0328,-.5477; Gaussian 16 GINC-BELVIS16 LAMSABHI Optimization acidity/ CONF27 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:-.5985,-1.1235,.3965;-1.8086,-1.0515,1.1592;.4992,-1.1057,1.3125;-.5858,-2.398,-.2554;-.4819,-.0363,-.5268;-1.3377,.4029,-.7291;-2.1897,.4237,2.183;2.583,1.4843,-.4864;.9128,-2.7938,-1.4026;1.2838,-.0497,-2.6943;2.0544,.3574,-2.2492;-1.5903,3.184,.8971;-.6613,2.9412,.7188;.5961,-.036,-1.9956;-1.8599,2.5683,1.6115;3.2852,1.0035,-.9663;3.3111,.1278,-.525;-2.4172,1.2199,2.6945;-1.8873,1.1581,3.4991;1.7119,-2.7135,-1.9484;1.6134,-1.8239,-2.3525;1.0129,2.0578,.416;1.2574,1.8617,1.3296;.5036,1.2673,.1149;-2.7225,1.4879,-1.0012;-3.482,1.0753,-.5708;-2.405,2.1641,-.3604;3.0958,-1.5441,.2267;2.2952,-1.3644,.7463;2.7458,-2.0328,-.5477; Optimization acidity/ CONF27 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/CONF27/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 5 5 5 6 7 8 8 9 10 10 10 11 12 12 12 13 15 16 17 18 20 20 22 22 25 25 28 28 2 3 4 5 6 14 24 25 18 16 22 20 11 14 21 16 13 15 27 22 18 17 28 19 21 30 23 24 26 27 29 30 1.4322 1.4297 1.4316 1.4311 0.9829 1.822 1.7557 1.7801 0.9733 0.9771 1.8996 0.971 0.9786 0.9804 1.8367 1.8916 0.9766 0.9809 1.8125 1.917 1.8171 0.981 1.8457 0.9653 0.982 1.8694 0.9659 0.9874 0.9655 0.9843 0.9712 0.9803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 1 1 6 6 14 16 11 11 14 13 13 15 12 8 8 11 7 7 15 9 9 21 8 8 8 13 13 23 6 6 26 17 17 29 1 1 1 1 1 1 5 5 5 5 5 5 8 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 22 22 22 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 14 24 14 24 24 22 14 21 21 15 27 27 22 11 17 17 15 19 19 21 30 30 13 23 24 23 24 24 26 27 27 29 30 30 107.868 107.1452 111.9714 107.2208 109.9584 112.4466 113.6596 124.6408 111.9637 110.4338 103.4256 87.8454 167.4095 102.8548 100.1334 90.3869 103.7918 99.267 91.6366 166.9448 91.9225 103.7317 90.9986 102.8353 104.914 112.0815 102.9252 93.678 91.9451 159.3933 100.2993 92.2765 99.5096 88.0904 104.8614 106.4584 93.912 104.8927 98.4199 99.8712 102.7434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 10 5 12 16 10 5 12 20 5 10 5 12 16 10 5 12 20 6 11 14 15 17 21 24 27 30 6 11 14 15 17 21 24 27 30 25 16 10 18 28 20 22 25 28 25 16 10 18 28 20 22 25 28 2 3 8 1 5 1 7 1 1 2 3 8 1 5 1 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 184.4532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.4803 173.3623 171.9159 171.7404 166.6292 180.9195 169.6945 166.8669 169.2749 182.0523 174.9858 186.6061 177.6138 184.652 185.8943 181.9636 184.4327 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 1 6 6 24 24 1 1 1 6 6 6 14 14 14 1 1 14 14 24 24 22 22 16 16 16 14 14 21 21 11 11 14 14 15 27 13 13 27 27 13 13 15 15 12 12 12 8 8 11 11 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 16 16 16 16 20 20 20 20 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 16 16 22 22 22 16 16 16 16 20 20 20 20 13 13 18 18 18 18 25 25 25 25 22 22 22 28 28 28 28 28 28 28 28 6 14 24 6 14 24 6 14 24 11 21 11 21 11 21 8 13 23 8 13 23 8 13 23 26 27 26 27 26 27 11 17 13 23 24 8 17 8 17 9 30 9 30 22 22 7 19 7 19 6 26 6 26 8 23 24 29 30 29 30 17 29 17 29 -19.9103 -159.9058 96.8347 -139.8114 80.193 -23.0665 100.7943 -39.2012 -142.4607 -90.5908 9.4312 126.172 -133.806 23.2224 123.2444 97.646 -102.9889 -4.2815 -139.6808 19.6844 118.3918 -29.3457 130.0195 -131.2731 -7.7412 98.1555 143.4054 -110.698 -126.6125 -20.7158 48.1752 -43.3235 -103.9846 92.196 -13.3559 -30.5485 73.2553 -121.318 -17.5142 114.7193 21.3843 12.3115 -81.0235 40.6991 -53.3063 -54.3817 57.1187 44.057 155.5573 30.1716 136.4894 -73.7236 32.5942 117.0892 -79.0514 25.6993 7.1955 111.116 -84.0456 19.8749 -113.7104 -14.614 -10.787 88.3094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00020 0.00084 0.00115 0.00188 0.00211 0.00243 0.00264 0.00313 0.00343 0.00355 0.00404 0.00483 0.00529 0.00614 0.00661 0.00693 0.00737 0.00766 0.00834 0.00845 0.00877 0.00954 0.00961 0.01020 0.01072 0.01146 0.01215 0.01238 0.01284 0.01387 0.01429 0.01491 0.01505 0.01679 0.01752 0.01831 0.01870 0.01958 0.01982 0.02055 0.02122 0.02616 0.02889 0.03344 0.04015 0.04155 0.04878 0.04966 0.05293 0.06026 0.06297 0.06669 0.06993 0.07321 0.07828 0.08850 0.09254 0.16488 0.18496 0.18977 0.25156 0.25420 0.32137 0.33927 0.38296 0.39403 0.41670 0.43226 0.43702 0.44788 0.45803 0.46233 0.47048 0.47168 0.47323 0.48237 0.49592 0.49722 0.52404 0.52484 0.52643 0.54459 0.61443 Angle between quadratic step and forces= 79.42 degrees. 1 2 3 0.00128979 0.00001296 0.00000000 0.00001116 0.00000174 0.00000174 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 D59 D60 D61 D62 D63 D64 2.70651 2.70182 2.70526 2.70447 1.85750 3.44303 3.31772 3.36397 1.83927 1.84637 3.58980 1.83492 1.84930 1.85275 3.47085 3.57458 1.84547 1.85362 3.42506 3.62262 3.43376 1.85375 3.48790 1.82419 1.85576 3.53257 1.82535 1.86586 1.82460 1.86002 1.83532 1.85242 1.88265 1.87004 1.95427 1.87136 1.91914 1.96256 1.98373 2.17539 1.95414 1.92743 1.80512 1.53319 2.92185 1.79515 1.74766 1.57755 1.81151 1.73254 1.59936 2.91374 1.60435 1.81046 1.58823 1.79481 1.83110 1.95619 1.79638 1.63499 1.60475 2.78194 1.75055 1.61053 1.73677 1.53747 1.83018 1.85805 1.63907 1.83072 1.71775 1.74308 1.79321 3.21932 2.87072 3.02574 3.00050 2.99743 2.90823 3.15764 2.96173 2.91238 2.95440 3.17741 3.05408 3.25689 3.09995 3.22279 3.24447 3.17586 3.21896 -0.34750 -2.79088 1.69008 -2.44017 1.39963 -0.40259 1.75919 -0.68419 -2.48641 -1.58111 0.16461 2.20212 -2.33535 0.40531 2.15102 1.70424 -1.79749 -0.07473 -2.43789 0.34356 2.06633 -0.51218 2.26927 -2.29115 -0.13511 1.71314 2.50290 -1.93204 -2.20980 -0.36156 0.84082 -0.75614 -1.81487 1.60912 -0.23310 -0.53317 1.27855 -2.11740 -0.30568 2.00223 0.37323 0.21488 -1.41413 0.71033 -0.93037 -0.94914 0.99691 0.76894 2.71499 0.52659 2.38219 -1.28672 0.56888 2.04359 -1.37971 0.44854 0.12558 1.93934 -1.46687 0.34688 -1.98462 -0.25506 -0.18827 1.54129 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00008 0.00009 -0.00001 0.00007 -0.00039 -0.00011 -0.00069 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00138 0.00001 0.00009 -0.00014 -0.00026 -0.00241 0.00215 -0.00000 -0.00006 -0.00001 0.00008 0.00067 0.00000 0.00005 -0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00007 0.00002 -0.00010 0.00010 -0.00007 -0.00004 -0.00026 -0.00010 0.00059 -0.00026 -0.00003 -0.00087 0.00003 -0.00019 0.00087 -0.00004 0.00034 0.00007 0.00220 0.00029 -0.00013 -0.00003 -0.00072 -0.00004 -0.00097 -0.00005 -0.00003 -0.00042 0.00082 -0.00157 -0.00014 0.00075 0.00028 -0.00002 0.00023 -0.00003 0.00002 0.00083 -0.00073 0.00007 0.00045 0.00005 0.00013 -0.00116 -0.00026 0.00007 -0.00080 -0.00027 -0.00015 0.00041 -0.00015 -0.00038 -0.00040 0.00023 -0.00049 0.00038 0.00005 -0.00037 0.00158 0.00088 0.00115 0.00152 0.00083 0.00109 0.00163 0.00093 0.00120 -0.00091 -0.00102 -0.00136 -0.00147 -0.00109 -0.00121 0.00089 0.00170 0.00244 0.00045 0.00126 0.00200 0.00109 0.00190 0.00264 -0.00084 -0.00074 -0.00065 -0.00056 -0.00069 -0.00060 0.00296 0.00293 -0.00434 -0.00405 -0.00385 0.00037 0.00023 -0.00052 -0.00065 0.00062 0.00066 0.00048 0.00052 0.01056 0.01041 0.00081 -0.00023 0.00115 0.00012 -0.00147 -0.00129 -0.00145 -0.00127 -0.01011 -0.01052 -0.01049 0.00116 0.00125 0.00086 0.00095 -0.00085 -0.00006 -0.00090 -0.00011 -0.00014 0.00008 0.00009 -0.00001 0.00007 -0.00039 -0.00011 -0.00069 -0.00001 0.00001 0.00004 -0.00002 -0.00001 0.00001 -0.00138 0.00001 0.00009 -0.00014 -0.00026 -0.00241 0.00215 -0.00000 -0.00006 -0.00001 0.00008 0.00067 0.00000 0.00004 -0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00007 0.00002 -0.00010 0.00010 -0.00007 -0.00004 -0.00026 -0.00009 0.00059 -0.00026 -0.00003 -0.00087 0.00003 -0.00019 0.00087 -0.00004 0.00033 0.00007 0.00219 0.00028 -0.00013 -0.00004 -0.00072 -0.00004 -0.00097 -0.00005 -0.00003 -0.00042 0.00082 -0.00157 -0.00014 0.00075 0.00028 -0.00002 0.00023 -0.00003 0.00002 0.00083 -0.00073 0.00007 0.00044 0.00005 0.00013 -0.00116 -0.00026 0.00007 -0.00080 -0.00027 -0.00015 0.00041 -0.00015 -0.00038 -0.00040 0.00023 -0.00049 0.00038 0.00005 -0.00037 0.00158 0.00088 0.00115 0.00152 0.00083 0.00110 0.00163 0.00093 0.00120 -0.00091 -0.00102 -0.00136 -0.00147 -0.00109 -0.00121 0.00089 0.00170 0.00244 0.00045 0.00126 0.00200 0.00109 0.00190 0.00264 -0.00084 -0.00074 -0.00065 -0.00055 -0.00069 -0.00060 0.00296 0.00293 -0.00434 -0.00405 -0.00385 0.00037 0.00023 -0.00052 -0.00066 0.00062 0.00066 0.00048 0.00052 0.01056 0.01041 0.00081 -0.00022 0.00115 0.00011 -0.00146 -0.00129 -0.00145 -0.00127 -0.01011 -0.01052 -0.01049 0.00116 0.00125 0.00086 0.00095 -0.00085 -0.00006 -0.00090 -0.00011 2.70637 2.70190 2.70535 2.70446 1.85757 3.44264 3.31761 3.36328 1.83926 1.84637 3.58984 1.83490 1.84928 1.85276 3.46947 3.57459 1.84556 1.85347 3.42480 3.62021 3.43591 1.85374 3.48785 1.82418 1.85584 3.53324 1.82535 1.86590 1.82460 1.86002 1.83531 1.85237 1.88263 1.87010 1.95429 1.87126 1.91923 1.96249 1.98370 2.17514 1.95404 1.92802 1.80485 1.53316 2.92098 1.79518 1.74746 1.57842 1.81147 1.73287 1.59943 2.91593 1.60463 1.81033 1.58819 1.79409 1.83105 1.95522 1.79634 1.63495 1.60433 2.78275 1.74898 1.61039 1.73752 1.53775 1.83015 1.85828 1.63904 1.83075 1.71858 1.74235 1.79328 3.21976 2.87077 3.02587 2.99934 2.99717 2.90830 3.15684 2.96145 2.91222 2.95482 3.17726 3.05370 3.25649 3.10017 3.22230 3.24485 3.17592 3.21859 -0.34592 -2.79000 1.69124 -2.43865 1.40046 -0.40149 1.76082 -0.68326 -2.48521 -1.58201 0.16359 2.20076 -2.33683 0.40421 2.14981 1.70514 -1.79580 -0.07229 -2.43744 0.34481 2.06832 -0.51109 2.27117 -2.28851 -0.13595 1.71239 2.50225 -1.93260 -2.21050 -0.36216 0.84378 -0.75320 -1.81921 1.60508 -0.23696 -0.53281 1.27877 -2.11791 -0.30634 2.00285 0.37389 0.21535 -1.41361 0.72090 -0.91996 -0.94833 0.99669 0.77009 2.71510 0.52513 2.38090 -1.28817 0.56761 2.03348 -1.39023 0.43805 0.12675 1.94059 -1.46601 0.34783 -1.98547 -0.25513 -0.18917 1.54118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.003969 0.001298 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563280e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.5469278354 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) -0.0339539985 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432225 0.000000 1.429743 2.313442 0.000000 1.431562 2.304231 2.303355 0.000000 1.431142 2.373440 2.342903 2.379510 0.000000 2.035535 2.429510 3.133373 2.938490 0.982947 0.000000 2.849118 1.835609 3.213495 4.059580 3.235919 3.034251 0.000000 4.207410 5.331448 3.779808 5.016667 3.421641 4.074352 5.570419 0.000000 2.882826 4.123675 3.223824 1.928350 3.211898 3.967036 5.730150 4.683134 0.000000 3.774804 5.041411 4.217284 3.867575 2.795702 3.307431 6.006442 2.985927 3.055558 0.000000 4.028761 5.340885 4.152790 4.305613 3.091068 3.717433 6.136900 2.157948 3.456949 0.978606 0.000000 4.448465 4.249135 4.789529 5.787525 3.691337 3.231492 3.103564 4.713748 6.876636 5.622700 5.583225 0.000000 4.077947 4.177462 4.251629 5.427836 3.232490 2.999452 3.289004 3.755101 6.314161 4.937402 4.781234 0.976581 0.000000 2.886542 4.094713 3.478184 3.162965 1.821975 2.352929 5.043121 2.921823 2.838607 0.980434 1.531614 4.849347 4.220526 0.000000 4.086224 3.648275 4.376411 5.456455 3.640772 3.231116 2.243837 5.031517 6.747264 5.939427 5.925820 0.980892 1.540320 5.081922 0.000000 4.632970 5.889593 4.171793 5.201908 3.932626 4.667804 6.342643 0.977057 4.498692 2.846173 1.891586 5.656649 4.708478 3.061299 5.963781 0.000000 4.207118 5.517107 3.578428 4.651658 3.796586 4.661437 6.138398 1.540113 3.880464 2.974462 2.145941 5.948682 5.024231 3.092124 6.104176 0.980960 0.000000 3.752351 2.808298 3.977823 5.014476 3.962336 3.681556 0.973302 5.932135 6.632132 6.659452 6.721572 2.787869 3.154250 5.714423 1.817065 6.779818 6.661194 0.000000 4.061140 3.219204 3.949799 5.332516 4.428239 4.330092 1.537134 5.997869 6.890938 7.062039 7.015778 3.311004 3.523099 6.146954 2.356342 6.835112 6.654214 0.965319 0.000000 3.655717 4.981281 3.832684 2.871405 3.741811 4.527535 6.490973 4.529703 0.970997 2.799229 3.104609 7.333576 6.687423 2.901107 7.302631 4.154019 3.557612 7.353726 7.590682 0.000000 3.597208 4.963730 3.897429 3.092520 3.304408 4.037706 6.331357 3.920095 1.527672 1.836692 2.227910 6.775131 6.108484 2.087824 6.860695 3.565228 3.167237 7.140215 7.442337 0.982025 0.000000 3.566198 4.263858 3.327999 4.781277 2.740150 3.094354 4.006139 1.899639 5.182270 3.766786 3.328578 2.876816 1.917006 3.220821 3.153225 2.861139 3.145268 4.202265 4.327352 5.370720 4.805543 0.000000 3.636849 4.232703 3.062811 4.904558 3.173941 3.619523 3.831260 2.279865 5.409091 4.454893 3.963120 3.169346 2.284685 3.885378 3.208804 3.181216 3.265607 3.972060 3.884675 5.646676 5.221981 0.965932 0.000000 2.647650 3.437087 2.658117 3.841652 1.755664 2.202250 3.498981 2.175439 4.354666 3.199138 2.970143 2.944471 2.126891 2.482221 3.085275 2.995987 3.096801 3.897167 4.145037 4.643701 4.107962 0.987369 1.548273 0.000000 3.644801 3.457008 4.739097 4.496852 2.751070 1.780138 3.399394 5.330435 5.631095 4.613120 5.065004 2.786078 3.052721 3.784691 2.955978 6.027331 6.203344 3.718030 4.589013 6.181605 5.620822 4.035619 4.627334 3.420843 0.000000 3.753019 3.211898 4.914563 4.533344 3.199679 2.252795 3.110966 6.079341 5.914050 5.337354 5.829578 3.190523 3.619459 4.460447 3.102005 6.779126 6.859022 3.437591 4.371904 6.574865 6.127196 4.705574 5.166382 4.048686 0.965537 0.000000 3.826833 3.606158 4.682291 4.912522 2.927026 2.092074 3.089352 5.035676 6.055957 4.894382 5.168939 1.812464 2.192900 4.064569 2.085361 5.838897 6.070229 3.197500 4.021833 6.577317 6.001661 3.506503 4.044799 3.080576 0.984278 1.545822 0.000000 3.722018 5.016502 2.848498 3.809916 3.954927 4.935636 5.969592 3.153289 2.997001 3.748203 3.291004 6.690607 5.871669 3.669076 6.587074 2.819477 1.845719 6.642514 6.545392 2.830860 2.988023 4.165194 4.024467 3.825747 6.674853 7.124936 6.659899 0.000000 2.924681 4.136363 1.900897 3.220513 3.331233 4.300958 5.037439 3.117349 2.927841 3.819585 3.463518 5.983968 5.223039 3.488580 5.786217 3.085455 2.207915 5.716707 5.606640 3.069493 3.206054 3.669525 3.438816 3.245706 6.030497 6.408031 5.980536 0.971210 0.000000 3.592009 4.961761 3.060635 3.364282 3.795344 4.758208 6.152255 3.521394 2.161067 3.267732 3.014350 6.935684 6.160591 3.271879 6.858948 3.112043 2.233366 6.910010 6.929933 1.869358 2.140909 4.545858 4.572408 4.044384 6.519443 6.960323 6.646755 0.980257 1.524521 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:.122,-1.3498,-.1393;1.3886,-2.0026,-.2833;-.3282,-.9734,-1.4431;-.7998,-2.3234,.3626;.2075,-.1942,.7005;.9971,-.1895,1.2858;2.8437,-1.099,-.9435;-1.3322,2.5715,-.5986;-2.6066,-1.7425,.7041;-2.025,1.0254,1.8602;-2.2219,1.6644,1.1456;3.2625,1.791,.1076;2.3614,2.0581,-.1576;-1.2106,.5837,1.5393;3.4469,1.0051,-.4496;-2.3051,2.5793,-.5079;-2.5883,1.7598,-.9666;3.6288,-.6143,-1.2534;3.5238,-.5578,-2.2113;-3.3954,-1.194,.8445;-3.0348,-.4039,1.3028;.519,2.1529,-.6787;.607,1.938,-1.6163;.382,1.2834,-.2314;2.4872,.1301,2.2058;3.0305,-.6646,2.1313;2.8506,.749,1.5322;-2.9652,.0848,-1.6441;-2.0542,-.2361,-1.745;-3.2634,-.3644,-.8255; 0.6099457 0.3560927 0.3083739 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= 1.24D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59505534326 -1012.59505534 1 1.009315949858e+03 -4.553150575458e+03 1.462716277945e+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= 4.53D+01 1.22D+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= 2.16D+00 1.94D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.76D-02 2.48D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.12D-04 1.29D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.01D-07 4.06D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.73D-10 1.63D-06. 9 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.68D-13 4.31D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.09D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.662 0.344 119.169 0.499 -2.199 116.987 112.654 -0.613 111.665 -0.069 -2.029 109.681 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18232.200S Tue Aug 1 14:24:23 2023 -24.64389 -24.64035 -24.63842 -19.12918 -19.12629 -19.12334 -19.11653 -19.11540 -19.11345 -19.11024 -19.11004 -19.10727 -6.85085 -1.19402 -1.15234 -1.14840 -1.02311 -1.01805 -1.01447 -1.01210 -1.00313 -1.00000 -0.99636 -0.99175 -0.98430 -0.57279 -0.54248 -0.53508 -0.53093 -0.52608 -0.52313 -0.52195 -0.51808 -0.51663 -0.51169 -0.49512 -0.48985 -0.43722 -0.42423 -0.41793 -0.41597 -0.41121 -0.40591 -0.40429 -0.39951 -0.39883 -0.39398 -0.38981 -0.38011 -0.37640 -0.36634 -0.35014 -0.32555 -0.32307 -0.32244 -0.31812 -0.31629 -0.31460 -0.31315 -0.31100 -0.30840 -0.00416 0.02095 0.02674 0.03211 0.06935 0.07356 0.07515 0.08654 0.09246 0.11196 0.11527 0.12211 0.12914 0.13184 0.13737 0.14434 0.15345 0.15535 0.16040 0.16595 0.16946 0.17341 0.17586 0.18299 0.18772 0.19315 0.20200 0.20979 0.21045 0.21726 0.22091 0.22698 0.23041 0.23880 0.24011 0.24532 0.24939 0.25536 0.25834 0.26372 0.26589 0.26715 0.27087 0.27329 0.27724 0.28322 0.28426 0.29142 0.30305 0.30691 0.30970 0.31338 0.32892 0.33500 0.34946 0.35375 0.35910 0.36870 0.38059 0.39700 0.40740 0.41414 0.43341 0.43967 0.45835 0.46854 0.48366 0.49814 0.50946 0.52171 0.52390 0.52576 0.52983 0.53910 0.54355 0.54799 0.55637 0.56598 0.57084 0.57456 0.59411 0.59749 0.60296 0.60886 0.63583 0.65575 0.66245 0.66672 0.66951 0.67533 0.69278 0.73831 0.76197 0.80422 0.94148 0.95186 0.96441 0.97453 0.98339 0.99414 1.00382 1.01004 1.01412 1.02192 1.02955 1.03654 1.04791 1.05239 1.05884 1.06386 1.07072 1.07354 1.07896 1.08649 1.10347 1.10512 1.11163 1.12229 1.12911 1.15241 1.16993 1.20350 1.21137 1.24499 1.25569 1.27103 1.27684 1.28906 1.29679 1.31338 1.32060 1.33886 1.34493 1.34889 1.35242 1.36576 1.36964 1.37363 1.38418 1.39290 1.39491 1.40265 1.42037 1.42189 1.43008 1.43420 1.44044 1.44975 1.45696 1.46337 1.47364 1.48896 1.50091 1.50639 1.51978 1.52448 1.53874 1.55239 1.55922 1.57996 1.59060 1.60216 1.61584 1.63056 1.63659 1.66462 1.68066 1.68744 1.71314 1.72819 1.73257 1.75421 1.76048 1.77795 1.78629 1.79784 1.81956 1.85222 1.99997 2.04274 2.05131 2.05624 2.08980 2.11945 2.17763 2.21673 2.23350 2.24983 2.28607 2.29564 2.30179 2.31886 2.32024 2.34833 2.37096 2.38940 2.40149 2.42675 2.44733 2.47029 2.53459 2.58178 2.64003 2.64788 2.66384 2.69454 2.69858 2.71017 2.71452 2.72508 2.73701 2.75689 2.76474 2.77207 2.79183 2.81109 2.84561 2.91476 3.07966 3.08697 3.09193 3.09729 3.11712 3.12271 3.12477 3.13021 3.13352 3.13680 3.14790 3.15183 3.15331 3.16510 3.17190 3.18436 3.20556 3.22132 3.23625 3.30937 3.31623 3.32957 3.34368 3.36149 3.37027 3.38666 3.40520 3.56226 3.66882 3.69763 3.71092 3.72686 3.73895 3.75582 3.78949 3.79413 3.81090 3.81781 3.83587 3.84122 3.85166 3.86240 3.87900 3.91170 3.91902 3.92394 3.92706 3.93030 3.93944 3.94539 3.95358 3.95951 3.96868 3.98824 4.10230 4.21401 4.22554 4.36570 4.65854 4.66060 4.99832 5.02364 5.03579 5.04685 5.05354 5.06354 5.08826 5.16975 5.17227 5.33380 5.36847 5.38293 5.39318 5.41198 5.42981 5.45023 5.46238 5.49795 5.64647 5.66232 5.68094 5.68521 5.70508 5.71317 5.73308 5.75225 5.77821 6.33764 6.34554 6.39598 6.43106 6.44681 6.46177 6.50707 6.63047 6.70277 14.57088 49.88637 49.89823 49.90779 49.92019 49.92667 49.93261 49.95208 49.96860 49.99430 66.84394 66.85259 66.87256 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 1.107548 -0.460902 -0.530706 -0.458377 -1.049794 0.497265 0.328579 0.400873 0.318975 -0.787858 0.373965 -0.764505 0.386909 0.392663 0.394377 -0.797277 0.395180 -0.668414 0.315595 -0.726371 0.383739 -0.776362 0.315108 0.459295 -0.724612 0.313721 0.387739 -0.718097 0.316527 0.375219 -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 1.107548 -0.460902 -0.530706 -0.458377 -0.552529 -0.021230 0.016781 -0.001223 -0.024239 -0.023658 -0.001960 -0.023152 -0.026351 -1.00000 2.98455856e+00 -5.81281821e-01 -1.90097709e+00 1.20662438e+02 3.43741301e-01 1.19169347e+02 4.98524959e-01 -2.19919204e+00 1.16986545e+02 -0.0005 0.0006 0.0011 6.3335 9.6793 13.1181 27.2379 34.8612 45.1507 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 26.7212 34.8564 45.1134 53.0385 57.3796 67.4152 68.5313 78.6675 80.1596 91.4041 121.7877 143.6783 148.3665 155.1828 162.0909 180.6837 187.7658 188.6884 202.3120 207.8975 209.7584 211.1254 217.6780 219.9241 244.7166 282.3490 341.5863 353.0717 362.4916 366.9586 387.6413 413.7372 423.1898 454.8476 459.0613 488.1778 497.8167 507.9138 514.1560 518.0502 528.4861 561.6826 583.7061 595.5313 612.1680 657.1825 681.8520 713.3936 729.8893 741.3343 757.2970 770.0540 834.1988 866.5566 894.5795 914.5052 920.4435 1056.4772 1241.9944 1609.1479 1626.0345 1631.0490 1648.0434 1653.1683 1656.7208 1664.1015 1665.9656 3333.1037 3384.9069 3424.4151 3435.3073 3468.7820 3485.6376 3503.7237 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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 -1012.5950553 1.215E-9 1.052E-5 0.2241625 0.2502343 -1012.344821 -1012.3438769 -1012.4266489 -4.7410868,-7.2675747,12.0086615,9.1782941,8.9100446,1.383971 C01 [X(B1F3H17O9)] -1.7041053 0.8993416 3.0243019 2.2674209 -0.0848407 -0.053721 -0.0362166 2.4920833 -0.0974394 -0.0038002 -0.1291604 2.3159533 -1.147418 0.0705807 0.4222528 0.0864836 -0.7388934 -0.0807041 0.4061224 -0.0774519 -0.9241054 -1.1846885 0.0643701 -0.2950786 0.0344057 -0.6321668 0.0181503 -0.3291254 0.0361121 -0.8976222 -0.6860958 0.0636256 0.0965368 0.0473265 -1.2747968 -0.3140264 0.0864077 -0.2979915 -0.8098829 -1.2382204 0.022708 -0.0004584 0.0247873 -1.5585488 0.2554092 0.005842 0.2796286 -1.3379212 0.821088 -0.3396344 0.1122776 -0.3514028 0.6248844 -0.0471583 0.1312328 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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:-.5985,-1.1235,.3965;-1.8086,-1.0515,1.1592;.4992,-1.1057,1.3125;-.5858,-2.398,-.2554;-.4819,-.0363,-.5268;-1.3377,.4029,-.7291;-2.1897,.4237,2.183;2.583,1.4843,-.4864;.9128,-2.7938,-1.4026;1.2838,-.0497,-2.6943;2.0544,.3574,-2.2492;-1.5903,3.184,.8971;-.6613,2.9412,.7188;.5961,-.036,-1.9956;-1.8599,2.5683,1.6115;3.2852,1.0035,-.9663;3.3111,.1278,-.525;-2.4172,1.2199,2.6945;-1.8873,1.1581,3.4991;1.7119,-2.7135,-1.9484;1.6134,-1.8239,-2.3525;1.0129,2.0578,.416;1.2574,1.8617,1.3296;.5036,1.2673,.1149;-2.7225,1.4879,-1.0012;-3.482,1.0753,-.5708;-2.405,2.1641,-.3604;3.0958,-1.5441,.2267;2.2952,-1.3644,.7463;2.7458,-2.0328,-.5477; 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:-.5985,-1.1235,.3965;-1.8086,-1.0515,1.1592;.4992,-1.1057,1.3125;-.5858,-2.398,-.2554;-.4819,-.0363,-.5268;-1.3377,.4029,-.7291;-2.1897,.4237,2.183;2.583,1.4843,-.4864;.9128,-2.7938,-1.4026;1.2838,-.0497,-2.6943;2.0544,.3574,-2.2492;-1.5903,3.184,.8971;-.6613,2.9412,.7188;.5961,-.036,-1.9956;-1.8599,2.5683,1.6115;3.2852,1.0035,-.9663;3.3111,.1278,-.525;-2.4172,1.2199,2.6945;-1.8873,1.1581,3.4991;1.7119,-2.7135,-1.9484;1.6134,-1.8239,-2.3525;1.0129,2.0578,.416;1.2574,1.8617,1.3296;.5036,1.2673,.1149;-2.7225,1.4879,-1.0012;-3.482,1.0753,-.5708;-2.405,2.1641,-.3604;3.0958,-1.5441,.2267;2.2952,-1.3644,.7463;2.7458,-2.0328,-.5477; 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/ CONF27 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 1068.5469278354 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) -0.0339539985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432225 0.000000 1.429743 2.313442 0.000000 1.431562 2.304231 2.303355 0.000000 1.431142 2.373440 2.342903 2.379510 0.000000 2.035535 2.429510 3.133373 2.938490 0.982947 0.000000 2.849118 1.835609 3.213495 4.059580 3.235919 3.034251 0.000000 4.207410 5.331448 3.779808 5.016667 3.421641 4.074352 5.570419 0.000000 2.882826 4.123675 3.223824 1.928350 3.211898 3.967036 5.730150 4.683134 0.000000 3.774804 5.041411 4.217284 3.867575 2.795702 3.307431 6.006442 2.985927 3.055558 0.000000 4.028761 5.340885 4.152790 4.305613 3.091068 3.717433 6.136900 2.157948 3.456949 0.978606 0.000000 4.448465 4.249135 4.789529 5.787525 3.691337 3.231492 3.103564 4.713748 6.876636 5.622700 5.583225 0.000000 4.077947 4.177462 4.251629 5.427836 3.232490 2.999452 3.289004 3.755101 6.314161 4.937402 4.781234 0.976581 0.000000 2.886542 4.094713 3.478184 3.162965 1.821975 2.352929 5.043121 2.921823 2.838607 0.980434 1.531614 4.849347 4.220526 0.000000 4.086224 3.648275 4.376411 5.456455 3.640772 3.231116 2.243837 5.031517 6.747264 5.939427 5.925820 0.980892 1.540320 5.081922 0.000000 4.632970 5.889593 4.171793 5.201908 3.932626 4.667804 6.342643 0.977057 4.498692 2.846173 1.891586 5.656649 4.708478 3.061299 5.963781 0.000000 4.207118 5.517107 3.578428 4.651658 3.796586 4.661437 6.138398 1.540113 3.880464 2.974462 2.145941 5.948682 5.024231 3.092124 6.104176 0.980960 0.000000 3.752351 2.808298 3.977823 5.014476 3.962336 3.681556 0.973302 5.932135 6.632132 6.659452 6.721572 2.787869 3.154250 5.714423 1.817065 6.779818 6.661194 0.000000 4.061140 3.219204 3.949799 5.332516 4.428239 4.330092 1.537134 5.997869 6.890938 7.062039 7.015778 3.311004 3.523099 6.146954 2.356342 6.835112 6.654214 0.965319 0.000000 3.655717 4.981281 3.832684 2.871405 3.741811 4.527535 6.490973 4.529703 0.970997 2.799229 3.104609 7.333576 6.687423 2.901107 7.302631 4.154019 3.557612 7.353726 7.590682 0.000000 3.597208 4.963730 3.897429 3.092520 3.304408 4.037706 6.331357 3.920095 1.527672 1.836692 2.227910 6.775131 6.108484 2.087824 6.860695 3.565228 3.167237 7.140215 7.442337 0.982025 0.000000 3.566198 4.263858 3.327999 4.781277 2.740150 3.094354 4.006139 1.899639 5.182270 3.766786 3.328578 2.876816 1.917006 3.220821 3.153225 2.861139 3.145268 4.202265 4.327352 5.370720 4.805543 0.000000 3.636849 4.232703 3.062811 4.904558 3.173941 3.619523 3.831260 2.279865 5.409091 4.454893 3.963120 3.169346 2.284685 3.885378 3.208804 3.181216 3.265607 3.972060 3.884675 5.646676 5.221981 0.965932 0.000000 2.647650 3.437087 2.658117 3.841652 1.755664 2.202250 3.498981 2.175439 4.354666 3.199138 2.970143 2.944471 2.126891 2.482221 3.085275 2.995987 3.096801 3.897167 4.145037 4.643701 4.107962 0.987369 1.548273 0.000000 3.644801 3.457008 4.739097 4.496852 2.751070 1.780138 3.399394 5.330435 5.631095 4.613120 5.065004 2.786078 3.052721 3.784691 2.955978 6.027331 6.203344 3.718030 4.589013 6.181605 5.620822 4.035619 4.627334 3.420843 0.000000 3.753019 3.211898 4.914563 4.533344 3.199679 2.252795 3.110966 6.079341 5.914050 5.337354 5.829578 3.190523 3.619459 4.460447 3.102005 6.779126 6.859022 3.437591 4.371904 6.574865 6.127196 4.705574 5.166382 4.048686 0.965537 0.000000 3.826833 3.606158 4.682291 4.912522 2.927026 2.092074 3.089352 5.035676 6.055957 4.894382 5.168939 1.812464 2.192900 4.064569 2.085361 5.838897 6.070229 3.197500 4.021833 6.577317 6.001661 3.506503 4.044799 3.080576 0.984278 1.545822 0.000000 3.722018 5.016502 2.848498 3.809916 3.954927 4.935636 5.969592 3.153289 2.997001 3.748203 3.291004 6.690607 5.871669 3.669076 6.587074 2.819477 1.845719 6.642514 6.545392 2.830860 2.988023 4.165194 4.024467 3.825747 6.674853 7.124936 6.659899 0.000000 2.924681 4.136363 1.900897 3.220513 3.331233 4.300958 5.037439 3.117349 2.927841 3.819585 3.463518 5.983968 5.223039 3.488580 5.786217 3.085455 2.207915 5.716707 5.606640 3.069493 3.206054 3.669525 3.438816 3.245706 6.030497 6.408031 5.980536 0.971210 0.000000 3.592009 4.961761 3.060635 3.364282 3.795344 4.758208 6.152255 3.521394 2.161067 3.267732 3.014350 6.935684 6.160591 3.271879 6.858948 3.112043 2.233366 6.910010 6.929933 1.869358 2.140909 4.545858 4.572408 4.044384 6.519443 6.960323 6.646755 0.980257 1.524521 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:.122,-1.3498,-.1393;1.3886,-2.0026,-.2833;-.3282,-.9734,-1.4431;-.7998,-2.3234,.3626;.2075,-.1942,.7005;.9971,-.1895,1.2858;2.8437,-1.099,-.9435;-1.3322,2.5715,-.5986;-2.6066,-1.7425,.7041;-2.025,1.0254,1.8602;-2.2219,1.6644,1.1456;3.2625,1.791,.1076;2.3614,2.0581,-.1576;-1.2106,.5837,1.5393;3.4469,1.0051,-.4496;-2.3051,2.5793,-.5079;-2.5883,1.7598,-.9666;3.6288,-.6143,-1.2534;3.5238,-.5578,-2.2113;-3.3954,-1.194,.8445;-3.0348,-.4039,1.3028;.519,2.1529,-.6787;.607,1.938,-1.6163;.382,1.2834,-.2314;2.4872,.1301,2.2058;3.0305,-.6646,2.1313;2.8506,.749,1.5322;-2.9652,.0848,-1.6441;-2.0542,-.2361,-1.745;-3.2634,-.3644,-.8255; 0.6099457 0.3560927 0.3083739 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= 1.24D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59505534326 -1012.59505534 1 1.009315957282e+03 -4.553150576146e+03 1.462716271210e+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. PT222.700S Tue Aug 1 14:24:53 2023 -24.64389 -24.64035 -24.63842 -19.12918 -19.12629 -19.12334 -19.11653 -19.11540 -19.11345 -19.11024 -19.11004 -19.10727 -6.85085 -1.19402 -1.15234 -1.14840 -1.02311 -1.01805 -1.01447 -1.01210 -1.00313 -1.00000 -0.99636 -0.99175 -0.98430 -0.57279 -0.54248 -0.53508 -0.53093 -0.52608 -0.52313 -0.52195 -0.51808 -0.51663 -0.51169 -0.49512 -0.48985 -0.43722 -0.42423 -0.41793 -0.41597 -0.41121 -0.40591 -0.40429 -0.39951 -0.39883 -0.39398 -0.38981 -0.38011 -0.37640 -0.36634 -0.35014 -0.32555 -0.32307 -0.32244 -0.31812 -0.31629 -0.31460 -0.31315 -0.31101 -0.30840 -0.00416 0.02095 0.02674 0.03211 0.06935 0.07356 0.07515 0.08654 0.09246 0.11196 0.11527 0.12211 0.12914 0.13184 0.13737 0.14434 0.15345 0.15535 0.16040 0.16595 0.16946 0.17341 0.17586 0.18299 0.18772 0.19315 0.20200 0.20979 0.21045 0.21726 0.22091 0.22698 0.23041 0.23880 0.24011 0.24532 0.24939 0.25536 0.25834 0.26372 0.26589 0.26715 0.27087 0.27329 0.27724 0.28322 0.28426 0.29142 0.30305 0.30691 0.30970 0.31338 0.32892 0.33500 0.34946 0.35375 0.35910 0.36870 0.38059 0.39700 0.40740 0.41414 0.43341 0.43967 0.45835 0.46854 0.48366 0.49814 0.50946 0.52171 0.52390 0.52576 0.52983 0.53910 0.54355 0.54799 0.55637 0.56598 0.57084 0.57456 0.59411 0.59749 0.60296 0.60886 0.63583 0.65575 0.66245 0.66672 0.66951 0.67533 0.69278 0.73831 0.76197 0.80422 0.94148 0.95186 0.96441 0.97453 0.98339 0.99414 1.00382 1.01004 1.01412 1.02192 1.02955 1.03654 1.04791 1.05239 1.05884 1.06386 1.07072 1.07354 1.07896 1.08649 1.10347 1.10512 1.11163 1.12229 1.12911 1.15241 1.16993 1.20350 1.21137 1.24499 1.25569 1.27103 1.27684 1.28906 1.29679 1.31338 1.32060 1.33886 1.34493 1.34889 1.35242 1.36576 1.36964 1.37363 1.38418 1.39290 1.39491 1.40265 1.42037 1.42189 1.43008 1.43420 1.44044 1.44975 1.45696 1.46337 1.47364 1.48896 1.50091 1.50639 1.51978 1.52448 1.53874 1.55239 1.55922 1.57996 1.59060 1.60216 1.61584 1.63056 1.63659 1.66462 1.68066 1.68744 1.71314 1.72819 1.73257 1.75421 1.76048 1.77795 1.78629 1.79784 1.81956 1.85222 1.99997 2.04274 2.05131 2.05624 2.08980 2.11945 2.17763 2.21673 2.23350 2.24983 2.28607 2.29564 2.30179 2.31886 2.32024 2.34833 2.37096 2.38940 2.40149 2.42675 2.44733 2.47029 2.53459 2.58178 2.64003 2.64788 2.66384 2.69454 2.69858 2.71017 2.71452 2.72508 2.73701 2.75689 2.76474 2.77207 2.79183 2.81109 2.84561 2.91476 3.07966 3.08697 3.09193 3.09729 3.11712 3.12271 3.12477 3.13021 3.13352 3.13680 3.14790 3.15183 3.15331 3.16510 3.17190 3.18436 3.20556 3.22132 3.23625 3.30937 3.31623 3.32957 3.34368 3.36149 3.37027 3.38666 3.40520 3.56226 3.66882 3.69763 3.71092 3.72686 3.73895 3.75582 3.78949 3.79413 3.81090 3.81781 3.83587 3.84122 3.85166 3.86240 3.87900 3.91170 3.91902 3.92394 3.92706 3.93030 3.93944 3.94539 3.95358 3.95951 3.96868 3.98824 4.10230 4.21401 4.22554 4.36570 4.65854 4.66060 4.99832 5.02364 5.03579 5.04685 5.05354 5.06354 5.08826 5.16975 5.17227 5.33380 5.36847 5.38293 5.39318 5.41198 5.42981 5.45023 5.46238 5.49795 5.64647 5.66232 5.68094 5.68521 5.70508 5.71317 5.73308 5.75225 5.77821 6.33764 6.34554 6.39598 6.43106 6.44681 6.46177 6.50707 6.63047 6.70277 14.57088 49.88637 49.89823 49.90779 49.92019 49.92667 49.93261 49.95208 49.96860 49.99430 66.84394 66.85259 66.87256 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 1.107549 -0.460902 -0.530706 -0.458377 -1.049795 0.497265 0.328579 0.400873 0.318975 -0.787858 0.373965 -0.764505 0.386909 0.392663 0.394377 -0.797277 0.395180 -0.668414 0.315595 -0.726372 0.383739 -0.776362 0.315108 0.459295 -0.724612 0.313721 0.387739 -0.718097 0.316527 0.375219 -1.00000 7.5860 -1.4775 -4.8318 9.1146 -135.2464 -116.2320 -95.3006 -3.7435 -6.4770 -6.5465 -19.6534 -0.6390 20.2924 -3.7435 -6.4770 -6.5465 63.9154 -42.6603 -57.1343 20.3118 -44.4312 -13.1750 54.8807 -13.4714 -4.3703 -20.5544 -3445.8715 -1442.5694 -845.2670 -156.6032 -21.4842 46.5693 16.6066 -102.1204 -53.4366 -871.0312 -636.4022 -329.4724 -6.2733 1.1131 -12.5333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF27 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5950553 RMSD=1.706e-09 Dipole=-1.7041058,0.8993415,3.0243018 Quadrupole=-4.741085,-7.267578,12.008663,9.1782931,8.9100454,1.3839709 PG=C01 [X(B1F3H17O9)] 0 -0.598456531 -1.1235267325 0.3965136526 0 -1.8085655001 -1.0514543413 1.1592139129 0 0.4991532104 -1.1056862027 1.312537193 0 -0.5857596491 -2.397982029 -0.255385011 0 -0.4818983731 -0.0362827043 -0.5267860849 0 -1.3376905617 0.4028994097 -0.7290796721 0 -2.189682941 0.4236787566 2.1830259395 0 2.5830161592 1.4843406296 -0.4864145944 0 0.9127956802 -2.7938194138 -1.4026323822 0 1.28381168 -0.0496579409 -2.6942816017 0 2.0544249272 0.3574478602 -2.2492091433 0 -1.5903082159 3.1839675195 0.8970765624 0 -0.6613369589 2.9411774364 0.7188167018 0 0.5960808726 -0.0359735104 -1.9956475524 0 -1.8599435777 2.5683107274 1.6115087808 0 3.2852356721 1.0034655221 -0.9662964172 0 3.3111417527 0.1277660148 -0.5249787442 0 -2.4171683594 1.219874024 2.6945345412 0 -1.8873179613 1.1580995295 3.4990738334 0 1.7118752903 -2.7135079554 -1.9483949492 0 1.6133749402 -1.8239243441 -2.3525130342 0 1.0128519903 2.057836273 0.4159801592 0 1.2573838024 1.8617375011 1.3296397415 0 0.5036193917 1.2673216389 0.1148727807 0 -2.7224985283 1.4878559241 -1.0012339562 0 -3.4819614688 1.0753073134 -0.5707910127 0 -2.4049807704 2.1640662428 -0.3603561103 0 3.0958176087 -1.5441448798 0.2267059781 0 2.2952208753 -1.3644176569 0.7463129492 0 2.7458411118 -2.0327536449 -0.5476852826 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:-.5985,-1.1235,.3965;-1.8086,-1.0515,1.1592;.4992,-1.1057,1.3125;-.5858,-2.398,-.2554;-.4819,-.0363,-.5268;-1.3377,.4029,-.7291;-2.1897,.4237,2.183;2.583,1.4843,-.4864;.9128,-2.7938,-1.4026;1.2838,-.0497,-2.6943;2.0544,.3574,-2.2492;-1.5903,3.184,.8971;-.6613,2.9412,.7188;.5961,-.036,-1.9956;-1.8599,2.5683,1.6115;3.2852,1.0035,-.9663;3.3111,.1278,-.525;-2.4172,1.2199,2.6945;-1.8873,1.1581,3.4991;1.7119,-2.7135,-1.9484;1.6134,-1.8239,-2.3525;1.0129,2.0578,.416;1.2574,1.8617,1.3296;.5036,1.2673,.1149;-2.7225,1.4879,-1.0012;-3.482,1.0753,-.5708;-2.405,2.1641,-.3604;3.0958,-1.5441,.2267;2.2952,-1.3644,.7463;2.7458,-2.0328,-.5477; 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/ CONF27 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 1068.5469278354 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) -0.0339539985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432225 0.000000 1.429743 2.313442 0.000000 1.431562 2.304231 2.303355 0.000000 1.431142 2.373440 2.342903 2.379510 0.000000 2.035535 2.429510 3.133373 2.938490 0.982947 0.000000 2.849118 1.835609 3.213495 4.059580 3.235919 3.034251 0.000000 4.207410 5.331448 3.779808 5.016667 3.421641 4.074352 5.570419 0.000000 2.882826 4.123675 3.223824 1.928350 3.211898 3.967036 5.730150 4.683134 0.000000 3.774804 5.041411 4.217284 3.867575 2.795702 3.307431 6.006442 2.985927 3.055558 0.000000 4.028761 5.340885 4.152790 4.305613 3.091068 3.717433 6.136900 2.157948 3.456949 0.978606 0.000000 4.448465 4.249135 4.789529 5.787525 3.691337 3.231492 3.103564 4.713748 6.876636 5.622700 5.583225 0.000000 4.077947 4.177462 4.251629 5.427836 3.232490 2.999452 3.289004 3.755101 6.314161 4.937402 4.781234 0.976581 0.000000 2.886542 4.094713 3.478184 3.162965 1.821975 2.352929 5.043121 2.921823 2.838607 0.980434 1.531614 4.849347 4.220526 0.000000 4.086224 3.648275 4.376411 5.456455 3.640772 3.231116 2.243837 5.031517 6.747264 5.939427 5.925820 0.980892 1.540320 5.081922 0.000000 4.632970 5.889593 4.171793 5.201908 3.932626 4.667804 6.342643 0.977057 4.498692 2.846173 1.891586 5.656649 4.708478 3.061299 5.963781 0.000000 4.207118 5.517107 3.578428 4.651658 3.796586 4.661437 6.138398 1.540113 3.880464 2.974462 2.145941 5.948682 5.024231 3.092124 6.104176 0.980960 0.000000 3.752351 2.808298 3.977823 5.014476 3.962336 3.681556 0.973302 5.932135 6.632132 6.659452 6.721572 2.787869 3.154250 5.714423 1.817065 6.779818 6.661194 0.000000 4.061140 3.219204 3.949799 5.332516 4.428239 4.330092 1.537134 5.997869 6.890938 7.062039 7.015778 3.311004 3.523099 6.146954 2.356342 6.835112 6.654214 0.965319 0.000000 3.655717 4.981281 3.832684 2.871405 3.741811 4.527535 6.490973 4.529703 0.970997 2.799229 3.104609 7.333576 6.687423 2.901107 7.302631 4.154019 3.557612 7.353726 7.590682 0.000000 3.597208 4.963730 3.897429 3.092520 3.304408 4.037706 6.331357 3.920095 1.527672 1.836692 2.227910 6.775131 6.108484 2.087824 6.860695 3.565228 3.167237 7.140215 7.442337 0.982025 0.000000 3.566198 4.263858 3.327999 4.781277 2.740150 3.094354 4.006139 1.899639 5.182270 3.766786 3.328578 2.876816 1.917006 3.220821 3.153225 2.861139 3.145268 4.202265 4.327352 5.370720 4.805543 0.000000 3.636849 4.232703 3.062811 4.904558 3.173941 3.619523 3.831260 2.279865 5.409091 4.454893 3.963120 3.169346 2.284685 3.885378 3.208804 3.181216 3.265607 3.972060 3.884675 5.646676 5.221981 0.965932 0.000000 2.647650 3.437087 2.658117 3.841652 1.755664 2.202250 3.498981 2.175439 4.354666 3.199138 2.970143 2.944471 2.126891 2.482221 3.085275 2.995987 3.096801 3.897167 4.145037 4.643701 4.107962 0.987369 1.548273 0.000000 3.644801 3.457008 4.739097 4.496852 2.751070 1.780138 3.399394 5.330435 5.631095 4.613120 5.065004 2.786078 3.052721 3.784691 2.955978 6.027331 6.203344 3.718030 4.589013 6.181605 5.620822 4.035619 4.627334 3.420843 0.000000 3.753019 3.211898 4.914563 4.533344 3.199679 2.252795 3.110966 6.079341 5.914050 5.337354 5.829578 3.190523 3.619459 4.460447 3.102005 6.779126 6.859022 3.437591 4.371904 6.574865 6.127196 4.705574 5.166382 4.048686 0.965537 0.000000 3.826833 3.606158 4.682291 4.912522 2.927026 2.092074 3.089352 5.035676 6.055957 4.894382 5.168939 1.812464 2.192900 4.064569 2.085361 5.838897 6.070229 3.197500 4.021833 6.577317 6.001661 3.506503 4.044799 3.080576 0.984278 1.545822 0.000000 3.722018 5.016502 2.848498 3.809916 3.954927 4.935636 5.969592 3.153289 2.997001 3.748203 3.291004 6.690607 5.871669 3.669076 6.587074 2.819477 1.845719 6.642514 6.545392 2.830860 2.988023 4.165194 4.024467 3.825747 6.674853 7.124936 6.659899 0.000000 2.924681 4.136363 1.900897 3.220513 3.331233 4.300958 5.037439 3.117349 2.927841 3.819585 3.463518 5.983968 5.223039 3.488580 5.786217 3.085455 2.207915 5.716707 5.606640 3.069493 3.206054 3.669525 3.438816 3.245706 6.030497 6.408031 5.980536 0.971210 0.000000 3.592009 4.961761 3.060635 3.364282 3.795344 4.758208 6.152255 3.521394 2.161067 3.267732 3.014350 6.935684 6.160591 3.271879 6.858948 3.112043 2.233366 6.910010 6.929933 1.869358 2.140909 4.545858 4.572408 4.044384 6.519443 6.960323 6.646755 0.980257 1.524521 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:.122,-1.3498,-.1393;1.3886,-2.0026,-.2833;-.3282,-.9734,-1.4431;-.7998,-2.3234,.3626;.2075,-.1942,.7005;.9971,-.1895,1.2858;2.8437,-1.099,-.9435;-1.3322,2.5715,-.5986;-2.6066,-1.7425,.7041;-2.025,1.0254,1.8602;-2.2219,1.6644,1.1456;3.2625,1.791,.1076;2.3614,2.0581,-.1576;-1.2106,.5837,1.5393;3.4469,1.0051,-.4496;-2.3051,2.5793,-.5079;-2.5883,1.7598,-.9666;3.6288,-.6143,-1.2534;3.5238,-.5578,-2.2113;-3.3954,-1.194,.8445;-3.0348,-.4039,1.3028;.519,2.1529,-.6787;.607,1.938,-1.6163;.382,1.2834,-.2314;2.4872,.1301,2.2058;3.0305,-.6646,2.1313;2.8506,.749,1.5322;-2.9652,.0848,-1.6441;-2.0542,-.2361,-1.745;-3.2634,-.3644,-.8255; 0.6099457 0.3560927 0.3083739 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= 1.24D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59505534326 -1012.59505534 1 1.009315957282e+03 -4.553150576146e+03 1.462716271210e+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. PT5110S Tue Aug 1 14:37:00 2023 -24.64389 -24.64035 -24.63842 -19.12918 -19.12629 -19.12334 -19.11653 -19.11540 -19.11345 -19.11024 -19.11004 -19.10727 -6.85085 -1.19402 -1.15234 -1.14840 -1.02311 -1.01805 -1.01447 -1.01210 -1.00313 -1.00000 -0.99636 -0.99175 -0.98430 -0.57279 -0.54248 -0.53508 -0.53093 -0.52608 -0.52313 -0.52195 -0.51808 -0.51663 -0.51169 -0.49512 -0.48985 -0.43722 -0.42423 -0.41793 -0.41597 -0.41121 -0.40591 -0.40429 -0.39951 -0.39883 -0.39398 -0.38981 -0.38011 -0.37640 -0.36634 -0.35014 -0.32555 -0.32307 -0.32244 -0.31812 -0.31629 -0.31460 -0.31315 -0.31101 -0.30840 -0.00416 0.02095 0.02674 0.03211 0.06935 0.07356 0.07515 0.08654 0.09246 0.11196 0.11527 0.12211 0.12914 0.13184 0.13737 0.14434 0.15345 0.15535 0.16040 0.16595 0.16946 0.17341 0.17586 0.18299 0.18772 0.19315 0.20200 0.20979 0.21045 0.21726 0.22091 0.22698 0.23041 0.23880 0.24011 0.24532 0.24939 0.25536 0.25834 0.26372 0.26589 0.26715 0.27087 0.27329 0.27724 0.28322 0.28426 0.29142 0.30305 0.30691 0.30970 0.31338 0.32892 0.33500 0.34946 0.35375 0.35910 0.36870 0.38059 0.39700 0.40740 0.41414 0.43341 0.43967 0.45835 0.46854 0.48366 0.49814 0.50946 0.52171 0.52390 0.52576 0.52983 0.53910 0.54355 0.54799 0.55637 0.56598 0.57084 0.57456 0.59411 0.59749 0.60296 0.60886 0.63583 0.65575 0.66245 0.66672 0.66951 0.67533 0.69278 0.73831 0.76197 0.80422 0.94148 0.95186 0.96441 0.97453 0.98339 0.99414 1.00382 1.01004 1.01412 1.02192 1.02955 1.03654 1.04791 1.05239 1.05884 1.06386 1.07072 1.07354 1.07896 1.08649 1.10347 1.10512 1.11163 1.12229 1.12911 1.15241 1.16993 1.20350 1.21137 1.24499 1.25569 1.27103 1.27684 1.28906 1.29679 1.31338 1.32060 1.33886 1.34493 1.34889 1.35242 1.36576 1.36964 1.37363 1.38418 1.39290 1.39491 1.40265 1.42037 1.42189 1.43008 1.43420 1.44044 1.44975 1.45696 1.46337 1.47364 1.48896 1.50091 1.50639 1.51978 1.52448 1.53874 1.55239 1.55922 1.57996 1.59060 1.60216 1.61584 1.63056 1.63659 1.66462 1.68066 1.68744 1.71314 1.72819 1.73257 1.75421 1.76048 1.77795 1.78629 1.79784 1.81956 1.85222 1.99997 2.04274 2.05131 2.05624 2.08980 2.11945 2.17763 2.21673 2.23350 2.24983 2.28607 2.29564 2.30179 2.31886 2.32024 2.34833 2.37096 2.38940 2.40149 2.42675 2.44733 2.47029 2.53459 2.58178 2.64003 2.64788 2.66384 2.69454 2.69858 2.71017 2.71452 2.72508 2.73701 2.75689 2.76474 2.77207 2.79183 2.81109 2.84561 2.91476 3.07966 3.08697 3.09193 3.09729 3.11712 3.12271 3.12477 3.13021 3.13352 3.13680 3.14790 3.15183 3.15331 3.16510 3.17190 3.18436 3.20556 3.22132 3.23625 3.30937 3.31623 3.32957 3.34368 3.36149 3.37027 3.38666 3.40520 3.56226 3.66882 3.69763 3.71092 3.72686 3.73895 3.75582 3.78949 3.79413 3.81090 3.81781 3.83587 3.84122 3.85166 3.86240 3.87900 3.91170 3.91902 3.92394 3.92706 3.93030 3.93944 3.94539 3.95358 3.95951 3.96868 3.98824 4.10230 4.21401 4.22554 4.36570 4.65854 4.66060 4.99832 5.02364 5.03579 5.04685 5.05354 5.06354 5.08826 5.16975 5.17227 5.33380 5.36847 5.38293 5.39318 5.41198 5.42981 5.45023 5.46238 5.49795 5.64647 5.66232 5.68094 5.68521 5.70508 5.71317 5.73308 5.75225 5.77821 6.33764 6.34554 6.39598 6.43106 6.44681 6.46177 6.50707 6.63047 6.70277 14.57088 49.88637 49.89823 49.90779 49.92019 49.92667 49.93261 49.95208 49.96860 49.99430 66.84394 66.85259 66.87256 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 1.107549 -0.460902 -0.530706 -0.458377 -1.049795 0.497265 0.328579 0.400873 0.318975 -0.787858 0.373965 -0.764505 0.386909 0.392663 0.394377 -0.797277 0.395180 -0.668414 0.315595 -0.726372 0.383739 -0.776362 0.315108 0.459295 -0.724612 0.313721 0.387739 -0.718097 0.316527 0.375219 -1.00000 7.5860 -1.4775 -4.8318 9.1146 -135.2464 -116.2320 -95.3006 -3.7435 -6.4770 -6.5465 -19.6534 -0.6390 20.2924 -3.7435 -6.4770 -6.5465 63.9154 -42.6603 -57.1343 20.3118 -44.4312 -13.1750 54.8807 -13.4714 -4.3703 -20.5544 -3445.8715 -1442.5694 -845.2670 -156.6032 -21.4842 46.5693 16.6066 -102.1204 -53.4366 -871.0312 -636.4022 -329.4724 -6.2733 1.1131 -12.5333 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF27 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5950553 RMSD=1.706e-09 Dipole=-1.7041058,0.8993415,3.0243018 Quadrupole=-4.741085,-7.267578,12.008663,9.1782931,8.9100454,1.3839709 PG=C01 [X(B1F3H17O9)] 0 -0.598456531 -1.1235267325 0.3965136526 0 -1.8085655001 -1.0514543413 1.1592139129 0 0.4991532104 -1.1056862027 1.312537193 0 -0.5857596491 -2.397982029 -0.255385011 0 -0.4818983731 -0.0362827043 -0.5267860849 0 -1.3376905617 0.4028994097 -0.7290796721 0 -2.189682941 0.4236787566 2.1830259395 0 2.5830161592 1.4843406296 -0.4864145944 0 0.9127956802 -2.7938194138 -1.4026323822 0 1.28381168 -0.0496579409 -2.6942816017 0 2.0544249272 0.3574478602 -2.2492091433 0 -1.5903082159 3.1839675195 0.8970765624 0 -0.6613369589 2.9411774364 0.7188167018 0 0.5960808726 -0.0359735104 -1.9956475524 0 -1.8599435777 2.5683107274 1.6115087808 0 3.2852356721 1.0034655221 -0.9662964172 0 3.3111417527 0.1277660148 -0.5249787442 0 -2.4171683594 1.219874024 2.6945345412 0 -1.8873179613 1.1580995295 3.4990738334 0 1.7118752903 -2.7135079554 -1.9483949492 0 1.6133749402 -1.8239243441 -2.3525130342 0 1.0128519903 2.057836273 0.4159801592 0 1.2573838024 1.8617375011 1.3296397415 0 0.5036193917 1.2673216389 0.1148727807 0 -2.7224985283 1.4878559241 -1.0012339562 0 -3.4819614688 1.0753073134 -0.5707910127 0 -2.4049807704 2.1640662428 -0.3603561103 0 3.0958176087 -1.5441448798 0.2267059781 0 2.2952208753 -1.3644176569 0.7463129492 0 2.7458411118 -2.0327536449 -0.5476852826 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:-.5985,-1.1235,.3965;-1.8086,-1.0515,1.1592;.4992,-1.1057,1.3125;-.5858,-2.398,-.2554;-.4819,-.0363,-.5268;-1.3377,.4029,-.7291;-2.1897,.4237,2.183;2.583,1.4843,-.4864;.9128,-2.7938,-1.4026;1.2838,-.0497,-2.6943;2.0544,.3574,-2.2492;-1.5903,3.184,.8971;-.6613,2.9412,.7188;.5961,-.036,-1.9956;-1.8599,2.5683,1.6115;3.2852,1.0035,-.9663;3.3111,.1278,-.525;-2.4172,1.2199,2.6945;-1.8873,1.1581,3.4991;1.7119,-2.7135,-1.9484;1.6134,-1.8239,-2.3525;1.0129,2.0578,.416;1.2574,1.8617,1.3296;.5036,1.2673,.1149;-2.7225,1.4879,-1.0012;-3.482,1.0753,-.5708;-2.405,2.1641,-.3604;3.0958,-1.5441,.2267;2.2952,-1.3644,.7463;2.7458,-2.0328,-.5477; 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/ CONF27 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 1068.5469278354 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) -0.0339539985 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432225 0.000000 1.429743 2.313442 0.000000 1.431562 2.304231 2.303355 0.000000 1.431142 2.373440 2.342903 2.379510 0.000000 2.035535 2.429510 3.133373 2.938490 0.982947 0.000000 2.849118 1.835609 3.213495 4.059580 3.235919 3.034251 0.000000 4.207410 5.331448 3.779808 5.016667 3.421641 4.074352 5.570419 0.000000 2.882826 4.123675 3.223824 1.928350 3.211898 3.967036 5.730150 4.683134 0.000000 3.774804 5.041411 4.217284 3.867575 2.795702 3.307431 6.006442 2.985927 3.055558 0.000000 4.028761 5.340885 4.152790 4.305613 3.091068 3.717433 6.136900 2.157948 3.456949 0.978606 0.000000 4.448465 4.249135 4.789529 5.787525 3.691337 3.231492 3.103564 4.713748 6.876636 5.622700 5.583225 0.000000 4.077947 4.177462 4.251629 5.427836 3.232490 2.999452 3.289004 3.755101 6.314161 4.937402 4.781234 0.976581 0.000000 2.886542 4.094713 3.478184 3.162965 1.821975 2.352929 5.043121 2.921823 2.838607 0.980434 1.531614 4.849347 4.220526 0.000000 4.086224 3.648275 4.376411 5.456455 3.640772 3.231116 2.243837 5.031517 6.747264 5.939427 5.925820 0.980892 1.540320 5.081922 0.000000 4.632970 5.889593 4.171793 5.201908 3.932626 4.667804 6.342643 0.977057 4.498692 2.846173 1.891586 5.656649 4.708478 3.061299 5.963781 0.000000 4.207118 5.517107 3.578428 4.651658 3.796586 4.661437 6.138398 1.540113 3.880464 2.974462 2.145941 5.948682 5.024231 3.092124 6.104176 0.980960 0.000000 3.752351 2.808298 3.977823 5.014476 3.962336 3.681556 0.973302 5.932135 6.632132 6.659452 6.721572 2.787869 3.154250 5.714423 1.817065 6.779818 6.661194 0.000000 4.061140 3.219204 3.949799 5.332516 4.428239 4.330092 1.537134 5.997869 6.890938 7.062039 7.015778 3.311004 3.523099 6.146954 2.356342 6.835112 6.654214 0.965319 0.000000 3.655717 4.981281 3.832684 2.871405 3.741811 4.527535 6.490973 4.529703 0.970997 2.799229 3.104609 7.333576 6.687423 2.901107 7.302631 4.154019 3.557612 7.353726 7.590682 0.000000 3.597208 4.963730 3.897429 3.092520 3.304408 4.037706 6.331357 3.920095 1.527672 1.836692 2.227910 6.775131 6.108484 2.087824 6.860695 3.565228 3.167237 7.140215 7.442337 0.982025 0.000000 3.566198 4.263858 3.327999 4.781277 2.740150 3.094354 4.006139 1.899639 5.182270 3.766786 3.328578 2.876816 1.917006 3.220821 3.153225 2.861139 3.145268 4.202265 4.327352 5.370720 4.805543 0.000000 3.636849 4.232703 3.062811 4.904558 3.173941 3.619523 3.831260 2.279865 5.409091 4.454893 3.963120 3.169346 2.284685 3.885378 3.208804 3.181216 3.265607 3.972060 3.884675 5.646676 5.221981 0.965932 0.000000 2.647650 3.437087 2.658117 3.841652 1.755664 2.202250 3.498981 2.175439 4.354666 3.199138 2.970143 2.944471 2.126891 2.482221 3.085275 2.995987 3.096801 3.897167 4.145037 4.643701 4.107962 0.987369 1.548273 0.000000 3.644801 3.457008 4.739097 4.496852 2.751070 1.780138 3.399394 5.330435 5.631095 4.613120 5.065004 2.786078 3.052721 3.784691 2.955978 6.027331 6.203344 3.718030 4.589013 6.181605 5.620822 4.035619 4.627334 3.420843 0.000000 3.753019 3.211898 4.914563 4.533344 3.199679 2.252795 3.110966 6.079341 5.914050 5.337354 5.829578 3.190523 3.619459 4.460447 3.102005 6.779126 6.859022 3.437591 4.371904 6.574865 6.127196 4.705574 5.166382 4.048686 0.965537 0.000000 3.826833 3.606158 4.682291 4.912522 2.927026 2.092074 3.089352 5.035676 6.055957 4.894382 5.168939 1.812464 2.192900 4.064569 2.085361 5.838897 6.070229 3.197500 4.021833 6.577317 6.001661 3.506503 4.044799 3.080576 0.984278 1.545822 0.000000 3.722018 5.016502 2.848498 3.809916 3.954927 4.935636 5.969592 3.153289 2.997001 3.748203 3.291004 6.690607 5.871669 3.669076 6.587074 2.819477 1.845719 6.642514 6.545392 2.830860 2.988023 4.165194 4.024467 3.825747 6.674853 7.124936 6.659899 0.000000 2.924681 4.136363 1.900897 3.220513 3.331233 4.300958 5.037439 3.117349 2.927841 3.819585 3.463518 5.983968 5.223039 3.488580 5.786217 3.085455 2.207915 5.716707 5.606640 3.069493 3.206054 3.669525 3.438816 3.245706 6.030497 6.408031 5.980536 0.971210 0.000000 3.592009 4.961761 3.060635 3.364282 3.795344 4.758208 6.152255 3.521394 2.161067 3.267732 3.014350 6.935684 6.160591 3.271879 6.858948 3.112043 2.233366 6.910010 6.929933 1.869358 2.140909 4.545858 4.572408 4.044384 6.519443 6.960323 6.646755 0.980257 1.524521 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:.122,-1.3498,-.1393;1.3886,-2.0026,-.2833;-.3282,-.9734,-1.4431;-.7998,-2.3234,.3626;.2075,-.1942,.7005;.9971,-.1895,1.2858;2.8437,-1.099,-.9435;-1.3322,2.5715,-.5986;-2.6066,-1.7425,.7041;-2.025,1.0254,1.8602;-2.2219,1.6644,1.1456;3.2625,1.791,.1076;2.3614,2.0581,-.1576;-1.2106,.5837,1.5393;3.4469,1.0051,-.4496;-2.3051,2.5793,-.5079;-2.5883,1.7598,-.9666;3.6288,-.6143,-1.2534;3.5238,-.5578,-2.2113;-3.3954,-1.194,.8445;-3.0348,-.4039,1.3028;.519,2.1529,-.6787;.607,1.938,-1.6163;.382,1.2834,-.2314;2.4872,.1301,2.2058;3.0305,-.6646,2.1313;2.8506,.749,1.5322;-2.9652,.0848,-1.6441;-2.0542,-.2361,-1.745;-3.2634,-.3644,-.8255; 0.6099457 0.3560927 0.3083739 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= 3.33D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60155322964 -1012.64084144017 -0.039288210527 -1012.64103049411 -0.000189053939 -1012.64118783046 -0.000157336353 -1012.64119912246 -0.000011291993 -1012.64120014541 -0.000001022951 -1012.64120017943 -0.000000034023 -1012.64120019552 -0.000000016088 -1012.64120019547 0.000000000047 -1012.64120020 9 1.009179997786e+03 -4.553659200823e+03 1.463314710531e+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. PT5292.700S Tue Aug 1 14:48:03 2023 -24.64199 -24.63835 -24.63656 -19.12885 -19.12579 -19.12287 -19.11607 -19.11499 -19.11316 -19.10993 -19.10967 -19.10513 -6.84085 -1.19035 -1.14939 -1.14552 -1.02159 -1.01665 -1.01301 -1.01064 -1.00156 -0.99851 -0.99478 -0.98990 -0.98243 -0.56946 -0.54034 -0.53347 -0.52929 -0.52446 -0.52145 -0.52052 -0.51650 -0.51522 -0.50954 -0.49239 -0.48700 -0.43594 -0.42341 -0.41733 -0.41550 -0.41091 -0.40580 -0.40424 -0.39925 -0.39846 -0.39368 -0.38978 -0.37940 -0.37568 -0.36542 -0.34895 -0.32564 -0.32295 -0.32219 -0.31812 -0.31637 -0.31457 -0.31290 -0.31069 -0.30841 -0.00473 0.02051 0.02621 0.03107 0.06852 0.07216 0.07301 0.08496 0.09060 0.11064 0.11319 0.12076 0.12712 0.13011 0.13498 0.14154 0.14962 0.15401 0.15850 0.16298 0.16589 0.16881 0.17282 0.18032 0.18463 0.18758 0.19806 0.20568 0.20774 0.21174 0.21588 0.22341 0.22566 0.23074 0.23565 0.24077 0.24379 0.25026 0.25294 0.25727 0.25894 0.25963 0.26539 0.26888 0.27133 0.27460 0.27758 0.28289 0.28645 0.29023 0.29627 0.29991 0.31408 0.32027 0.32880 0.34017 0.35139 0.36238 0.36459 0.37632 0.38279 0.39142 0.40493 0.42065 0.42961 0.43458 0.44525 0.45117 0.45857 0.47851 0.48454 0.49062 0.49564 0.49982 0.50610 0.51836 0.52254 0.52600 0.53506 0.53740 0.54925 0.55070 0.55810 0.56318 0.57974 0.58853 0.58957 0.59837 0.60386 0.60774 0.62125 0.62790 0.63846 0.64343 0.65478 0.65658 0.67093 0.67236 0.68618 0.69734 0.70852 0.71044 0.71769 0.72860 0.73387 0.73465 0.75130 0.75601 0.76016 0.76618 0.77134 0.78949 0.79931 0.80655 0.82001 0.82328 0.83005 0.84703 0.86703 0.87364 0.88284 0.89942 0.90284 0.91115 0.91261 0.91967 0.92704 0.93610 0.94004 0.94602 0.96095 0.96878 0.97282 0.98217 0.99229 0.99510 1.00227 1.00816 1.01467 1.01987 1.02093 1.02587 1.02865 1.03120 1.03599 1.04718 1.05300 1.06038 1.06460 1.07119 1.08122 1.08922 1.09423 1.09836 1.10568 1.11868 1.12276 1.12779 1.13636 1.13873 1.14094 1.15520 1.16088 1.17219 1.18392 1.19071 1.19665 1.20258 1.20662 1.21590 1.22081 1.22474 1.23211 1.23779 1.25572 1.26317 1.26652 1.27598 1.28152 1.28991 1.29323 1.30324 1.32088 1.32271 1.32743 1.34031 1.34971 1.36006 1.37749 1.38611 1.39150 1.39983 1.40069 1.40916 1.41083 1.42421 1.43713 1.45015 1.46500 1.47104 1.48100 1.48849 1.49730 1.51649 1.52143 1.52487 1.53332 1.53927 1.54840 1.56308 1.57155 1.58403 1.58958 1.59947 1.61255 1.62285 1.64448 1.66084 1.66632 1.68510 1.69125 1.70562 1.72099 1.73479 1.73822 1.74073 1.75025 1.76241 1.77508 1.80073 1.82009 1.86267 1.87816 1.89367 1.90791 1.92607 1.95683 1.97921 2.00063 2.01656 2.02393 2.03356 2.06771 2.08544 2.09567 2.12155 2.14469 2.17786 2.18300 2.19387 2.20960 2.22839 2.23986 2.24723 2.26747 2.27785 2.28763 2.30047 2.32327 2.34484 2.35219 2.37043 2.46410 2.55493 2.57763 2.60883 2.68232 2.71017 2.72850 2.74063 2.74651 2.75571 2.76998 2.77741 2.78119 2.79045 2.80023 2.82212 2.83564 2.86208 2.87329 2.88205 2.90007 2.90649 2.92848 2.99142 3.11340 3.12547 3.13075 3.14848 3.15569 3.17553 3.18081 3.20233 3.20729 3.23324 3.24361 3.25922 3.26320 3.28431 3.29579 3.30703 3.32798 3.33888 3.34410 3.36361 3.36666 3.37386 3.38772 3.39359 3.42370 3.43882 3.44965 3.46157 3.46782 3.47582 3.48442 3.48630 3.49239 3.50745 3.52759 3.54377 3.55093 3.55546 3.57587 3.58272 3.59837 3.61173 3.62471 3.64715 3.65496 3.72155 3.73851 3.75271 3.84204 3.84470 3.86187 3.92396 3.94138 3.95735 3.96552 3.98872 4.01128 4.03404 4.06223 4.07814 4.10322 4.11908 4.14125 4.15609 4.15716 4.16522 4.17113 4.19832 4.20846 4.21560 4.23305 4.25104 4.28327 4.28860 4.31446 4.32240 4.33087 4.35707 4.35827 4.36473 4.39212 4.42375 4.46190 4.64104 4.66205 4.67719 4.69414 4.70502 4.71806 4.72093 4.73429 4.74001 4.75192 4.75365 4.76690 4.77791 4.78169 4.79056 4.81989 4.83106 4.84782 4.85612 4.87478 4.88560 4.89008 4.90362 4.91863 4.92211 4.92419 4.95580 4.95817 4.98275 4.99388 5.01351 5.02946 5.03486 5.03782 5.04101 5.04956 5.05185 5.06084 5.07552 5.10122 5.13593 5.15248 5.16549 5.17732 5.18750 5.19649 5.20861 5.21561 5.24471 5.24545 5.24861 5.26279 5.26666 5.26755 5.28928 5.29990 5.30774 5.31341 5.32791 5.33377 5.34724 5.35237 5.35993 5.36820 5.37777 5.38583 5.39231 5.40085 5.41612 5.42651 5.43741 5.44137 5.45005 5.45910 5.47389 5.48628 5.50711 5.52132 5.56312 5.57678 5.58734 5.59934 5.60311 5.60536 5.61522 5.62020 5.62455 5.63699 5.64515 5.64772 5.66299 5.68273 5.68959 5.70016 5.72038 5.73440 5.76320 5.78376 5.81304 5.81906 5.82920 5.84757 5.86462 5.88764 5.89852 5.91343 5.94137 5.96329 6.00803 6.17041 6.44835 6.49941 6.53258 6.53929 6.58189 6.65263 6.65643 6.66119 6.66510 6.67990 6.68314 6.72294 6.74316 6.79251 6.82141 6.86695 6.87107 6.91982 6.94823 6.97189 6.97605 6.98558 6.99581 7.00085 7.00718 7.01469 7.02528 7.02919 7.03900 7.05801 7.07632 7.08857 7.09552 7.10348 7.11881 7.12325 7.14133 7.16557 7.23090 7.32989 7.39302 7.40238 7.44202 7.47814 7.68620 8.06794 8.08148 14.37301 14.37445 14.37640 14.37825 14.38020 14.38380 14.38725 14.38834 14.38844 14.39349 14.39441 14.39854 14.39978 14.41056 14.41382 14.42274 14.43947 14.44276 14.45316 14.45837 14.46649 14.47203 14.48343 14.48354 14.52834 14.56278 14.62763 14.66677 14.68147 14.69246 14.69840 14.70920 14.71269 14.71859 14.72846 14.79695 14.99001 15.07242 15.07900 15.08184 15.08917 15.09210 15.09709 15.09943 15.10109 16.05389 19.35944 19.36600 19.37315 19.38920 19.39760 19.40719 19.41512 19.43675 19.46101 19.47704 19.54466 19.58071 19.61853 19.64750 19.66784 50.02660 50.03497 50.04941 50.05768 50.06367 50.06966 50.07560 50.08121 50.24932 67.00202 67.07009 67.08074 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 1.364106 -0.561946 -0.491381 -0.608361 -1.138614 0.548149 0.414471 0.425325 0.335540 -0.876140 0.381101 -0.854343 0.406430 0.490374 0.448932 -0.849705 0.415086 -0.726332 0.291602 -0.764459 0.406488 -0.864260 0.291673 0.571638 -0.781121 0.287484 0.458857 -0.736090 0.331915 0.383583 -1.00000 7.3654 -1.2390 -4.5603 8.7510 -132.4346 -114.6542 -94.2798 -3.6895 -6.2126 -6.2543 -18.6451 -0.8646 19.5097 -3.6895 -6.2126 -6.2543 60.7418 -39.3162 -54.6616 19.5243 -42.0101 -12.6654 53.0088 -12.6689 -3.8038 -19.8837 -3377.6842 -1423.6358 -833.5230 -150.5922 -22.6264 44.3635 16.4636 -98.8953 -50.5897 -856.0596 -628.7257 -328.9530 -5.8512 2.0881 -13.1099 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF27water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6412002 RMSD=8.195e-09 Dipole=-1.6405537,0.9424025,2.8764786 Quadrupole=-4.449866,-7.131996,11.5818621,8.690497,8.4974649,1.352491 PG=C01 [X(B1F3H17O9)] 0 -0.598456531 -1.1235267325 0.3965136526 0 -1.8085655001 -1.0514543413 1.1592139129 0 0.4991532104 -1.1056862027 1.312537193 0 -0.5857596491 -2.397982029 -0.255385011 0 -0.4818983731 -0.0362827043 -0.5267860849 0 -1.3376905617 0.4028994097 -0.7290796721 0 -2.189682941 0.4236787566 2.1830259395 0 2.5830161592 1.4843406296 -0.4864145944 0 0.9127956802 -2.7938194138 -1.4026323822 0 1.28381168 -0.0496579409 -2.6942816017 0 2.0544249272 0.3574478602 -2.2492091433 0 -1.5903082159 3.1839675195 0.8970765624 0 -0.6613369589 2.9411774364 0.7188167018 0 0.5960808726 -0.0359735104 -1.9956475524 0 -1.8599435777 2.5683107274 1.6115087808 0 3.2852356721 1.0034655221 -0.9662964172 0 3.3111417527 0.1277660148 -0.5249787442 0 -2.4171683594 1.219874024 2.6945345412 0 -1.8873179613 1.1580995295 3.4990738334 0 1.7118752903 -2.7135079554 -1.9483949492 0 1.6133749402 -1.8239243441 -2.3525130342 0 1.0128519903 2.057836273 0.4159801592 0 1.2573838024 1.8617375011 1.3296397415 0 0.5036193917 1.2673216389 0.1148727807 0 -2.7224985283 1.4878559241 -1.0012339562 0 -3.4819614688 1.0753073134 -0.5707910127 0 -2.4049807704 2.1640662428 -0.3603561103 0 3.0958176087 -1.5441448798 0.2267059781 0 2.2952208753 -1.3644176569 0.7463129492 0 2.7458411118 -2.0327536449 -0.5476852826