Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF74 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:-.7251,-.2789,-.7824;-.0761,.3692,-1.8813;-1.7229,.5863,-.3124;-1.3373,-1.4421,-1.2987;.186,-.5761,.2889;.9078,-1.192,.0286;.5725,2.3767,-1.3046;3.1036,.4053,-1.8445;1.743,-2.9114,-1.0004;-1.8389,1.4448,2.8929;-1.6914,.4739,2.8613;3.4721,1.7384,-.7698;2.633,2.2486,-.7909;-2.3634,1.6216,2.1061;3.4615,1.313,.0935;2.8185,-.3411,-2.4188;1.8899,-.1462,-2.5889;1.0263,3.0029,-.7295;.8323,2.6702,.1747;2.2065,-2.2125,-.5287;2.5081,-1.597,-1.2346;.7192,1.7747,1.6957;-.1493,1.8162,2.1384;.6856,.9135,1.237;-3.4237,-2.2214,1.044;-3.8534,-1.3706,.9061;-2.8831,-2.3288,.2529;-1.2748,-1.2385,2.6123;-2.063,-1.6194,2.1835;-.6747,-1.0787,1.8599; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229258/Gau-5198.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229258/" 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/ CONF74 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 1 1 1 1 5 5 5 6 7 8 8 9 10 10 10 11 12 12 13 16 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 6 24 30 20 18 12 16 20 11 14 23 28 13 15 18 17 21 19 22 21 23 24 26 27 29 29 30 1.4314 1.4018 1.4122 1.4375 0.9839 1.835 1.8604 1.7431 0.9637 1.7516 0.984 0.9622 0.9825 0.962 1.8873 1.7798 0.9823 0.9625 1.7759 0.964 1.7538 0.9828 1.7686 0.9839 0.9757 0.9763 0.9631 0.9642 1.8741 0.9748 0.9756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 24 11 11 14 8 8 13 8 8 17 7 7 13 6 6 9 19 19 23 26 26 27 11 11 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 24 30 24 30 30 14 23 23 13 15 15 17 21 21 13 19 19 9 21 21 23 24 24 27 29 29 29 30 30 107.5 106.7837 112.2364 108.8084 109.2027 112.144 113.4057 112.9401 113.0739 116.4325 113.1824 84.7798 103.7194 92.7125 97.1798 101.6756 102.2148 103.8504 103.2245 101.5621 95.3586 97.4362 103.6561 93.8212 102.8919 95.2529 104.4919 115.1879 92.5695 102.7113 103.3582 97.3081 97.3345 104.3706 95.414 102.8337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 12 18 16 10 5 25 5 5 12 10 12 18 16 10 5 25 5 6 8 11 13 19 21 23 24 29 30 6 8 11 13 19 21 23 24 29 30 20 16 28 18 22 20 22 22 28 28 20 16 28 18 22 20 22 22 28 28 12 1 1 4 1 1 1 7 1 10 12 1 1 4 1 1 1 7 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.2166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1437 172.8417 174.2098 174.2218 170.9059 169.4335 175.1377 168.5467 172.4667 182.855 179.6861 176.2726 175.9649 168.4167 182.3165 189.4643 166.3352 180.5145 170.8995 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 2 2 2 3 3 3 4 4 4 1 1 24 24 30 30 1 1 6 6 30 30 1 1 6 6 24 24 11 11 14 14 14 14 23 23 13 13 15 15 8 8 15 15 8 8 17 17 7 7 13 13 26 26 27 27 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 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 25 25 25 25 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 28 28 28 28 28 28 22 22 22 22 28 28 28 28 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 6 24 30 6 24 30 6 24 30 9 21 9 21 9 21 19 23 19 23 19 23 11 29 11 29 11 29 19 24 19 24 29 30 29 30 17 21 17 21 7 19 7 19 6 9 6 9 23 24 23 24 11 30 11 30 -61.7071 73.5208 167.702 179.1887 -45.5834 48.5979 58.5034 -166.2688 -72.0875 -48.0957 57.749 -179.6358 -73.7911 83.2437 -170.9116 -41.6938 73.6472 92.6711 -151.9879 -153.9638 -38.6229 -74.8383 29.7903 154.5676 -100.8038 37.6157 142.2443 123.1005 28.1471 19.514 -75.4394 -34.0579 69.9675 -131.0066 -26.9812 -4.6145 -102.1181 101.9868 4.4832 1.3165 105.2878 -103.1733 0.7979 65.2037 168.3791 -38.747 64.4283 -75.8856 28.1303 -172.8308 -68.8148 6.4337 -90.5008 110.3544 13.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1057.5989584944 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= 1.44D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 31 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00177 0.00280 0.00347 0.00359 0.00387 0.00458 0.00523 0.00592 0.00664 0.00846 0.01065 0.01167 0.01245 0.01391 0.01666 0.01804 0.02126 0.02582 0.02652 0.03050 0.03296 0.03786 0.03843 0.04322 0.04339 0.04569 0.04781 0.05043 0.05216 0.05460 0.05516 0.05829 0.06012 0.06059 0.06320 0.06405 0.06573 0.06624 0.06762 0.06852 0.06882 0.07221 0.07553 0.07969 0.08067 0.08408 0.08889 0.09048 0.09479 0.09535 0.09745 0.10044 0.10440 0.11062 0.12333 0.15244 0.17528 0.22270 0.24402 0.25459 0.32807 0.35936 0.37060 0.42522 0.42607 0.44680 0.44964 0.49540 0.49811 0.50174 0.50722 0.51246 0.51904 0.52641 0.52858 0.54666 0.54739 0.54906 0.54947 0.55082 0.55299 0.57357 0.57989 -1.27546985e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.73944 2.66464 2.71406 2.70214 1.85567 3.39640 3.44050 3.38351 1.83292 3.43131 1.85624 1.82385 1.86131 1.82415 3.58455 3.39787 1.86203 1.82387 3.37832 1.83519 3.37226 1.85714 3.43541 1.86150 1.84799 1.85515 1.82425 1.83794 3.58534 1.84686 1.85331 1.87613 1.85418 1.95998 1.89121 1.91828 1.96036 1.98627 1.99948 1.92120 2.00417 2.03083 1.46351 1.82463 1.61721 1.78501 1.67122 1.90171 1.83185 1.81034 1.86147 1.62903 1.74120 1.80579 1.77724 1.93747 1.64185 1.83647 2.03056 1.55476 1.79386 1.82669 1.90786 1.65337 1.92821 1.66794 1.79081 3.02544 3.01698 3.06761 3.03397 2.98803 2.94191 2.92854 3.05460 2.88072 3.05420 3.10217 3.07876 3.01224 3.21038 2.98657 3.20424 3.30020 2.98248 3.24649 2.94904 -1.01998 1.33503 2.94753 -3.10756 -0.75256 0.85994 1.06871 -2.85947 -1.24697 -1.03028 0.85220 2.95011 -1.45059 1.30094 -3.09976 -0.73158 1.29485 1.61488 -2.64187 -2.63499 -0.60857 -1.39193 0.54559 2.61319 -1.73248 0.59762 2.53514 1.96860 0.38772 0.14686 -1.43401 -0.44146 1.39136 -2.22291 -0.39009 0.10020 -1.57933 1.96958 0.29005 -0.14020 1.70334 -2.06638 -0.22284 1.42182 -2.92492 -0.39567 1.54078 -1.42421 0.35437 3.09672 -1.40788 -0.26662 -1.95768 1.57568 -0.11538 -0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00008 -0.00003 -0.00005 0.00001 -0.00000 -0.00014 -0.00007 0.00012 0.00001 0.00011 0.00000 0.00000 0.00005 0.00001 0.00053 -0.00037 0.00002 -0.00001 -0.00031 -0.00000 -0.00009 0.00001 0.00024 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00005 -0.00000 0.00001 -0.00004 0.00002 -0.00005 0.00003 0.00001 0.00004 -0.00003 0.00041 -0.00022 0.00002 -0.00029 0.00013 -0.00002 -0.00007 -0.00045 0.00013 -0.00012 -0.00002 -0.00004 0.00008 0.00052 0.00016 0.00002 -0.00013 -0.00034 -0.00000 0.00003 -0.00066 -0.00021 -0.00006 -0.00001 0.00025 -0.00011 0.00006 -0.00011 0.00003 -0.00016 -0.00024 0.00020 0.00004 0.00023 -0.00012 -0.00005 -0.00013 -0.00008 -0.00016 -0.00006 0.00026 0.00021 -0.00005 -0.00013 0.00002 0.00039 -0.00005 0.00006 0.00035 -0.00031 0.00012 0.00033 -0.00023 0.00020 0.00041 -0.00030 0.00014 0.00035 0.00028 0.00024 -0.00027 -0.00030 -0.00029 -0.00032 0.00009 -0.00061 0.00051 -0.00019 0.00026 -0.00044 -0.00010 -0.00005 0.00033 0.00038 0.00034 0.00039 -0.00014 0.00024 -0.00008 0.00030 -0.00088 -0.00086 -0.00044 -0.00041 0.00038 -0.00011 0.00036 -0.00013 0.00008 0.00012 0.00016 0.00020 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-0.00005 -0.00001 -0.00009 0.00012 0.00017 0.00002 0.00006 -0.00004 0.00001 -0.00004 -0.00006 -0.00007 -0.00008 0.00016 0.00022 -0.00001 0.00005 -0.00006 -0.00007 0.00001 -0.00000 -0.00025 -0.00024 -0.00023 -0.00022 -0.00018 -0.00028 -0.00018 -0.00027 -0.00004 0.00000 -0.00001 0.00003 -0.00006 -0.00003 0.00008 0.00010 0.00006 -0.00004 0.00003 -0.00005 0.00002 -0.00024 -0.00032 -0.00003 -0.00000 -0.00041 0.00003 0.00000 0.00004 -0.00001 0.00042 -0.00044 0.00003 -0.00000 -0.00043 -0.00001 -0.00044 0.00001 0.00010 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00019 -0.00001 0.00004 -0.00003 -0.00004 0.00001 -0.00000 0.00002 0.00003 0.00003 0.00026 -0.00017 0.00009 -0.00033 0.00010 0.00001 -0.00006 -0.00030 0.00024 -0.00017 -0.00001 -0.00002 0.00001 0.00048 0.00014 0.00006 -0.00023 -0.00039 -0.00006 0.00000 -0.00074 -0.00018 -0.00005 0.00000 0.00067 0.00018 0.00010 -0.00011 0.00007 -0.00008 -0.00002 0.00030 -0.00000 0.00029 -0.00026 -0.00006 -0.00010 -0.00027 -0.00014 -0.00005 0.00014 0.00015 0.00006 -0.00011 -0.00020 0.00057 0.00007 -0.00023 0.00035 -0.00021 0.00025 0.00038 -0.00019 0.00026 0.00040 -0.00023 0.00023 0.00036 0.00053 0.00043 0.00004 -0.00006 0.00002 -0.00009 0.00012 -0.00066 0.00054 -0.00024 0.00025 -0.00053 0.00003 0.00012 0.00035 0.00045 0.00030 0.00039 -0.00019 0.00018 -0.00015 0.00022 -0.00072 -0.00063 -0.00045 -0.00036 0.00032 -0.00018 0.00037 -0.00013 -0.00017 -0.00012 -0.00007 -0.00002 -0.00021 -0.00069 -0.00031 -0.00079 0.00025 0.00012 0.00012 -0.00001 -0.00042 -0.00027 -0.00031 -0.00016 2.73949 2.66460 2.71409 2.70209 1.85569 3.39616 3.44018 3.38348 1.83292 3.43090 1.85627 1.82385 1.86135 1.82414 3.58497 3.39744 1.86206 1.82387 3.37789 1.83518 3.37181 1.85715 3.43552 1.86153 1.84797 1.85515 1.82425 1.83793 3.58515 1.84685 1.85335 1.87610 1.85414 1.95999 1.89121 1.91830 1.96040 1.98630 1.99974 1.92103 2.00426 2.03050 1.46361 1.82463 1.61714 1.78471 1.67145 1.90154 1.83184 1.81032 1.86148 1.62951 1.74134 1.80585 1.77701 1.93709 1.64179 1.83648 2.02983 1.55458 1.79381 1.82670 1.90853 1.65355 1.92830 1.66783 1.79088 3.02537 3.01695 3.06791 3.03397 2.98832 2.94165 2.92848 3.05450 2.88045 3.05405 3.10212 3.07890 3.01239 3.21044 2.98646 3.20404 3.30077 2.98255 3.24626 2.94939 -1.02018 1.33528 2.94791 -3.10776 -0.75230 0.86034 1.06848 -2.85925 -1.24661 -1.02975 0.85263 2.95015 -1.45065 1.30096 -3.09985 -0.73146 1.29419 1.61542 -2.64212 -2.63474 -0.60910 -1.39191 0.54571 2.61354 -1.73203 0.59792 2.53553 1.96841 0.38791 0.14671 -1.43379 -0.44218 1.39073 -2.22336 -0.39045 0.10053 -1.57951 1.96995 0.28992 -0.14037 1.70322 -2.06645 -0.22286 1.42161 -2.92560 -0.39598 1.53999 -1.42397 0.35448 3.09684 -1.40789 -0.26704 -1.95795 1.57537 -0.11554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001252 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.109205e-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 1 1 1 1 5 5 5 6 7 8 8 9 10 10 10 11 12 12 13 16 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 6 24 30 20 18 12 16 20 11 14 23 28 13 15 18 17 21 19 22 21 23 24 26 27 29 29 30 1.4496 1.4101 1.4362 1.4299 0.982 1.7973 1.8206 1.7905 0.9699 1.8158 0.9823 0.9651 0.985 0.9653 1.8969 1.7981 0.9853 0.9652 1.7877 0.9711 1.7845 0.9828 1.8179 0.9851 0.9779 0.9817 0.9654 0.9726 1.8973 0.9773 0.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 24 11 11 14 8 8 13 8 8 17 7 7 13 6 6 9 19 19 23 26 26 27 11 11 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 24 30 24 30 30 14 23 23 13 15 15 17 21 21 13 19 19 9 21 21 23 24 24 27 29 29 29 30 30 107.4943 106.2366 112.2986 108.3583 109.9093 112.3204 113.8048 114.5619 110.0765 114.8303 116.3578 83.8532 104.5435 92.659 102.2736 95.7536 108.9601 104.9575 103.7247 106.6542 93.3367 99.7635 103.4644 101.8282 111.009 94.0709 105.2222 116.3428 89.0812 102.7806 104.6617 109.3123 94.7311 110.4782 95.5657 102.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 12 10 12 18 16 10 5 25 5 5 12 10 12 18 16 10 5 25 6 8 11 13 19 21 23 24 29 30 6 8 11 13 19 21 23 24 29 20 16 28 18 22 20 22 22 28 28 20 16 28 18 22 20 22 22 28 12 1 1 4 1 1 1 7 1 10 12 1 1 4 1 1 1 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.86 175.7613 173.8339 171.2015 168.5589 167.7928 175.0156 165.0529 174.9926 177.7413 176.4 172.5884 183.9415 171.1179 183.5896 189.0875 170.8835 186.01 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 2 2 2 3 3 3 4 4 4 1 1 24 24 30 30 1 1 6 6 30 30 1 1 6 6 24 24 11 11 14 14 14 14 23 23 13 13 15 15 8 8 15 15 8 8 17 17 7 7 13 13 26 26 27 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 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 25 25 25 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 28 28 28 28 28 28 22 22 22 22 28 28 28 28 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 6 24 30 6 24 30 6 24 30 9 21 9 21 9 21 19 23 19 23 19 23 11 29 11 29 11 29 19 24 19 24 29 30 29 30 17 21 17 21 7 19 7 19 6 9 6 9 23 24 23 24 11 30 11 -58.4404 76.4914 168.8808 -178.0503 -43.1185 49.2709 61.2324 -163.8358 -71.4464 -59.0307 48.8275 169.0289 -83.1129 74.5386 -177.6032 -41.9162 74.1895 92.526 -151.3682 -150.9739 -34.8682 -79.7519 31.2598 149.7245 -99.2638 34.2411 145.2528 112.7922 22.2149 8.4144 -82.1629 -25.2937 79.7193 -127.3635 -22.3505 5.7412 -90.4888 112.8488 16.6188 -8.0328 97.5942 -118.3948 -12.7678 81.4643 -167.5854 -22.6702 88.2801 -81.6015 20.3037 177.4291 -80.6658 -15.2762 -112.1667 90.2799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0324264741 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:-.7251,-.2789,-.7824;-.0761,.3692,-1.8813;-1.7229,.5863,-.3124;-1.3372,-1.4421,-1.2987;.186,-.5761,.2889;.9078,-1.192,.0286;.5725,2.3767,-1.3045;3.1036,.4053,-1.8445;1.743,-2.9114,-1.0004;-1.8389,1.4448,2.8929;-1.6914,.4739,2.8613;3.4721,1.7384,-.7698;2.6329,2.2486,-.7909;-2.3634,1.6216,2.106;3.4615,1.313,.0935;2.8185,-.3411,-2.4188;1.8899,-.1462,-2.5889;1.0263,3.0028,-.7295;.8323,2.6702,.1747;2.2065,-2.2125,-.5287;2.5081,-1.597,-1.2346;.7192,1.7747,1.6956;-.1493,1.8162,2.1384;.6856,.9135,1.237;-3.4237,-2.2214,1.044;-3.8534,-1.3706,.9061;-2.8831,-2.3288,.2529;-1.2748,-1.2385,2.6123;-2.063,-1.6193,2.1835;-.6747,-1.0787,1.8598; 0.000000 1.431384 0.000000 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5.995650 5.909131 0.962487 1.531008 6.170513 0.000000 3.903667 3.028531 5.091281 4.442619 3.783753 3.219427 3.697604 0.983961 3.126449 7.286555 6.991652 2.733249 3.064433 7.153895 3.075831 0.000000 3.181040 2.152050 4.332558 3.709196 3.371887 2.984880 3.122493 1.526877 3.192291 6.817924 6.550946 3.060090 3.085400 6.577056 3.434230 0.963954 0.000000 3.720211 3.078662 3.684006 5.066348 3.814737 4.264465 0.963655 3.507942 5.963632 4.874286 5.164896 2.753609 1.775928 4.630195 3.076194 4.152996 3.757578 0.000000 3.469645 3.216663 3.333001 4.877358 3.311962 3.865686 1.530255 3.790209 5.776148 4.003186 4.290835 2.954468 2.086243 3.878468 2.959924 4.442818 4.085039 0.982781 0.000000 3.520968 3.701996 4.829064 3.707345 2.725492 1.743128 4.932770 3.064157 0.962208 6.437938 5.822564 4.155661 4.489057 6.521152 3.793526 2.729303 2.934956 5.350938 5.120863 0.000000 3.520678 3.310895 4.849559 3.848959 2.958902 2.078606 4.420567 2.176214 1.538745 6.721897 6.220994 3.502909 3.873096 6.726825 3.337757 1.753842 2.078687 4.858920 4.796129 0.983906 0.000000 3.527595 3.924643 3.377639 4.852117 2.790946 3.408204 3.063509 4.482586 5.502393 2.843580 2.976943 3.695739 3.173335 3.113592 3.209409 5.080564 4.839148 2.735707 1.768632 4.801782 4.811922 0.000000 3.640309 4.272859 3.161513 4.882764 3.042373 3.823327 3.562148 5.332520 5.981889 1.887288 2.168575 4.645267 4.063093 2.222886 4.180043 5.850595 5.509636 3.318888 2.355629 5.375232 5.485291 0.975729 0.000000 2.736744 3.255841 2.882459 4.008810 1.835006 2.437747 2.934838 3.949806 4.555630 3.065463 2.912386 3.531665 3.112426 3.248553 3.028671 4.414518 4.148549 2.889417 2.058170 3.899008 3.966437 0.976310 1.524615 0.000000 3.793611 5.145392 3.551863 3.232468 4.038222 4.566428 6.529015 7.605846 5.599123 4.401231 3.683472 8.156124 7.747939 4.125604 7.797493 7.381804 6.762987 7.088071 6.541934 5.845675 6.384926 5.792852 5.312404 5.172137 0.000000 3.718735 5.006440 3.138976 3.346215 4.162818 4.844645 6.206287 7.688931 6.109669 3.991492 3.449520 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0.980728 1.528182 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:-.4074,-.7352,-.7556;.8711,-.8544,-1.4285;-1.1679,.2229,-1.4571;-1.0524,-2.0113,-.89;-.2663,-.3392,.6111;.2813,-.9533,1.1471;1.6465,.976,-1.5097;3.5965,-.6986,.15;1.1685,-2.8452,2.1521;-2.5415,2.8613,.318;-2.7259,1.9759,.7082;4.1487,1.0294,.2279;3.394,1.3976,-.2876;-2.6079,2.7247,-.6353;4.0214,1.3591,1.126;3.1993,-1.5885,.0272;2.4498,-1.4261,-.5686;1.9782,1.8574,-1.2777;1.3453,2.1671,-.5926;1.4351,-1.9182,2.1184;2.148,-1.8787,1.4397;.2238,2.3774,.8227;-.6754,2.7034,.619;.101,1.4038,.8498;-3.8096,-1.658,-.2676;-4.2316,-1.2781,-1.0483;-2.8975,-1.8463,-.5479;-2.8205,.3577,1.4864;-3.3224,-.2637,.9233;-1.8898,.1092,1.3026; 0.5871870 0.3490455 0.2863520 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 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= 1.48D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -8.48571146e-01 -1.49611476e+00 -7.72353151e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.006397047 -0.000754565 0.004728492 0.005799077 0.004137120 -0.005942881 -0.007790936 0.006223734 0.003900591 -0.005154066 -0.009654527 -0.002978128 0.001690599 0.000502377 0.003969271 -0.001821762 0.001150492 -0.000434632 -0.002687713 -0.003632457 -0.002899055 0.000908863 0.001355558 0.000657748 -0.001181972 -0.003133872 -0.001016970 0.001153309 0.002089680 0.002542136 0.000634441 -0.002527080 -0.000033539 0.002593822 0.000305589 -0.001793706 -0.001863621 0.001553223 -0.000092472 -0.002204688 0.001325095 -0.002803046 0.000929767 -0.001422244 0.003227642 0.002646171 -0.001533036 -0.001218115 -0.005333183 0.000793768 -0.000624511 0.001701036 0.003309811 -0.000538415 -0.000455650 -0.000385290 0.002292492 0.001802115 -0.000616264 0.002283074 0.000861979 0.001198071 -0.001344226 0.002454667 0.003036512 0.001452701 -0.001744865 0.000149652 0.001682781 -0.000973415 -0.004346362 -0.002544867 -0.000126237 -0.001378652 0.002321571 -0.002735974 0.002934929 0.000072082 0.003432175 -0.000542451 -0.003688429 0.000189064 -0.000191290 0.003613910 -0.002143287 -0.001554972 -0.000605452 0.003023236 0.001607449 -0.004186046 0.009654527 0.002877161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59186072890 -1012.59186201039 -0.000001281488 -1012.59186201374 -0.000000003352 -1012.59186202440 -0.000000010662 -1012.59186202475 -0.000000000345 -1012.59186202478 -0.000000000029 -1012.59186202 6 1.009302557237e+03 -4.526731138499e+03 1.450115338997e+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) PT26947.500S Tue Aug 1 18:48:29 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.963966 -0.485653 -0.466922 -0.454101 -0.952931 0.489651 0.311578 0.419615 0.317654 -0.698602 0.412335 -0.707731 0.396039 0.296891 0.301646 -0.719319 0.305414 -0.709428 0.397761 -0.771175 0.418792 -0.814689 0.401275 0.371381 -0.596327 0.299561 0.307795 -0.809409 0.400799 0.374133 -1.00000 -24.64387 -24.63954 -24.63448 -19.12786 -19.12210 -19.12106 -19.11888 -19.11812 -19.11654 -19.11140 -19.10956 -19.10572 -6.84855 -1.19224 -1.14998 -1.14722 -1.01950 -1.01751 -1.01355 -1.01219 -1.00510 -0.99856 -0.99604 -0.99426 -0.98392 -0.56919 -0.54072 -0.53198 -0.53090 -0.52877 -0.52668 -0.52510 -0.52234 -0.51371 -0.50868 -0.49499 -0.48703 -0.43951 -0.42179 -0.42056 -0.41313 -0.40959 -0.40387 -0.40003 -0.39957 -0.39652 -0.39370 -0.38772 -0.37637 -0.37321 -0.36697 -0.35087 -0.32411 -0.32247 -0.32113 -0.31823 -0.31693 -0.31484 -0.31427 -0.31280 -0.30906 -0.00376 0.01699 0.02521 0.03206 0.05668 0.07785 0.08174 0.08392 0.09748 0.10455 0.11529 0.12568 0.12636 0.13224 0.13567 0.14873 0.15152 0.15523 0.15963 0.16142 0.16617 0.16926 0.17525 0.17809 0.18387 0.19075 0.19174 0.19679 0.20312 0.21530 0.21808 0.22372 0.22797 0.23156 0.23742 0.24133 0.24853 0.25043 0.25212 0.25928 0.26382 0.26757 0.27095 0.27889 0.28024 0.28510 0.28667 0.28991 0.29622 0.29812 0.30343 0.31543 0.31956 0.32561 0.33196 0.34975 0.35729 0.36023 0.37493 0.38588 0.39867 0.40288 0.41760 0.43911 0.45056 0.45562 0.46774 0.47871 0.49337 0.50758 0.51326 0.52023 0.52983 0.53873 0.54988 0.55553 0.55670 0.56458 0.57075 0.57971 0.58293 0.60590 0.61508 0.61757 0.62930 0.64106 0.65401 0.65707 0.65968 0.67125 0.68845 0.71729 0.75662 0.77961 0.94421 0.95715 0.96771 0.96985 0.97215 0.97911 0.99001 0.99714 1.00300 1.00517 1.01845 1.02264 1.02948 1.03414 1.05760 1.06095 1.06873 1.07302 1.08158 1.08396 1.09160 1.09918 1.10602 1.11247 1.11573 1.13392 1.14246 1.19141 1.20670 1.22302 1.24389 1.25123 1.25507 1.28849 1.30035 1.30474 1.31491 1.31854 1.33073 1.34407 1.35093 1.35569 1.36012 1.37013 1.37915 1.38759 1.39158 1.39631 1.41017 1.41300 1.42274 1.44152 1.45067 1.45680 1.46490 1.47013 1.48319 1.49635 1.50452 1.51127 1.51529 1.53583 1.54462 1.56684 1.58412 1.60817 1.61838 1.62627 1.63289 1.64173 1.64808 1.66637 1.68365 1.70166 1.71546 1.73032 1.73706 1.76395 1.76891 1.78015 1.79984 1.80550 1.82770 1.84937 1.97262 2.03539 2.03943 2.04594 2.05390 2.09095 2.13958 2.15026 2.20494 2.22619 2.23806 2.28408 2.28742 2.29499 2.32486 2.33232 2.36850 2.37626 2.38981 2.41254 2.42541 2.44567 2.53020 2.57098 2.59997 2.61437 2.63119 2.68059 2.69499 2.69677 2.70011 2.71342 2.73289 2.75129 2.75792 2.77663 2.79639 2.79974 2.83653 2.87497 3.07480 3.08342 3.08709 3.08962 3.09737 3.10591 3.11187 3.11959 3.12840 3.13412 3.13982 3.14419 3.15394 3.16008 3.16550 3.18021 3.19072 3.19794 3.25150 3.31459 3.31641 3.31935 3.32442 3.36309 3.36440 3.37603 3.38896 3.55768 3.68527 3.69549 3.70652 3.71471 3.72011 3.73054 3.74330 3.76789 3.78692 3.80771 3.82373 3.83044 3.85420 3.86459 3.88216 3.89665 3.90452 3.90996 3.91734 3.93125 3.93324 3.93810 3.95016 3.96026 3.97313 3.99418 4.10430 4.21331 4.24097 4.36977 4.65184 4.67241 5.01266 5.01920 5.02135 5.03009 5.03714 5.04170 5.05933 5.06788 5.17696 5.35401 5.36326 5.37267 5.38636 5.40553 5.44140 5.44940 5.46400 5.48844 5.63448 5.66451 5.67804 5.67992 5.68472 5.69296 5.70938 5.71594 5.77481 6.34955 6.39139 6.40700 6.44107 6.45378 6.47611 6.52233 6.61802 6.68141 14.56753 49.88657 49.89381 49.90069 49.90604 49.91098 49.92796 49.94134 49.95571 50.00322 66.84524 66.85996 66.87794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.903912 -0.460066 -0.440304 -0.433547 -0.882627 0.472634 0.304080 0.419537 0.318879 -0.699911 0.406683 -0.727372 0.405587 0.297172 0.308584 -0.737899 0.309388 -0.702901 0.382668 -0.752069 0.403025 -0.806377 0.396921 0.372531 -0.644218 0.307424 0.306120 -0.786548 0.395420 0.363277 -1.00000 -6.93127533e-01 -1.16442489e+00 -4.42863355e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7618 -2.9597 -1.1256 3.6236 -122.6343 -108.2965 -98.5608 1.3158 21.4020 -5.8097 -12.8038 1.5341 11.2697 1.3158 21.4020 -5.8097 -96.8769 -68.2037 -24.7130 18.9244 6.9742 -33.9373 1.0265 -12.2370 3.0594 24.2126 -3434.9126 -1559.5494 -751.4230 17.2069 343.4011 23.1011 -117.2195 49.3885 18.1929 -939.5835 -573.7073 -350.2855 42.5729 95.3184 15.6192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.591862 5.685E-9 1.703E-5 10.5445175,1.4740915,-12.018609,-9.7956217,10.3971277,4.572039 C01 [X(B1F3H17O9)] -0.8761657 -0.9295797 -0.6329726 0.000057014 0.000033888 0.000040848 -0.000002753 -0.000022505 0.000000280 0.000001021 -0.000007203 -0.000011984 -0.000012620 -0.000029575 -0.000013620 -0.000028281 0.000024154 -0.000013022 0.000006781 -0.000014702 0.000010205 0.000007940 0.000004872 -0.000007008 0.000020681 0.000015553 0.000025455 -0.000003337 0.000000688 0.000019582 -0.000032298 0.000002177 -0.000014219 -0.000002560 0.000018968 -0.000005804 -0.000003049 -0.000016796 -0.000015737 -0.000000637 -0.000006261 0.000008821 0.000005002 0.000009687 -0.000010616 -0.000002093 -0.000003967 0.000002455 -0.000007518 -0.000024624 0.000019784 0.000016619 -0.000019439 0.000007424 -0.000008190 -0.000016544 -0.000014714 -0.000001551 0.000003983 -0.000011447 0.000015580 -0.000018945 0.000032799 0.000001523 0.000024492 -0.000005463 -0.000008576 -0.000009736 0.000009902 0.000002591 0.000020277 -0.000031764 -0.000013732 0.000010576 -0.000007082 0.000014253 0.000034670 0.000012305 -0.000001220 -0.000013641 -0.000017890 -0.000009685 -0.000011331 -0.000002021 -0.000034206 0.000009182 -0.000000008 -0.000001643 -0.000009831 0.000012298 0.000024945 0.000011931 -0.000019759 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:-.7734,-.2909,-.7097;-.0909,.3159,-1.8355;-1.7493,.6235,-.2626;-1.4436,-1.452,-1.2247;.1212,-.6097,.3593;.8447,-1.2215,.1016;.5939,2.0751,-1.2075;3.0559,.439,-1.9967;2.0504,-3.014,-.7408;-1.7804,1.4967,3.0893;-1.7584,.5254,2.9279;3.6389,1.9708,-1.2153;2.7433,2.312,-.9863;-2.3712,1.8423,2.4086;4.0473,1.7548,-.3679;2.616,-.3411,-2.4003;1.6705,-.1264,-2.3455;1.0396,2.7748,-.7049;.909,2.5033,.2305;2.2967,-2.1631,-.3577;2.5137,-1.5865,-1.1263;.7734,1.6453,1.8275;-.0711,1.7544,2.3084;.6407,.8009,1.3446;-3.3708,-2.2679,.7077;-4.1369,-1.689,.6083;-2.778,-2.0192,-.0221;-1.481,-1.2128,2.5605;-2.2396,-1.5836,2.0684;-.8219,-1.0561,1.8513; Gaussian 16 GINC-CIBELES12 LAMSABHI Optimization acidity/ CONF74 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:-.7734,-.2909,-.7097;-.0909,.3159,-1.8355;-1.7493,.6235,-.2626;-1.4436,-1.452,-1.2247;.1212,-.6097,.3593;.8447,-1.2215,.1016;.5939,2.0751,-1.2075;3.0559,.439,-1.9967;2.0504,-3.014,-.7408;-1.7804,1.4967,3.0893;-1.7584,.5254,2.9279;3.6389,1.9708,-1.2153;2.7433,2.312,-.9863;-2.3712,1.8423,2.4086;4.0473,1.7548,-.3679;2.616,-.3411,-2.4003;1.6705,-.1264,-2.3455;1.0396,2.7748,-.7049;.909,2.5033,.2305;2.2967,-2.1631,-.3577;2.5137,-1.5865,-1.1263;.7734,1.6453,1.8275;-.0711,1.7544,2.3084;.6407,.8009,1.3446;-3.3708,-2.2679,.7077;-4.1369,-1.689,.6083;-2.778,-2.0192,-.0221;-1.481,-1.2128,2.5605;-2.2396,-1.5836,2.0684;-.8219,-1.0561,1.8513; Optimization acidity/ CONF74 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/CONF74/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 1 1 1 1 5 5 5 6 7 8 8 9 10 10 10 11 12 12 13 16 16 18 19 20 22 22 25 25 25 28 28 2 3 4 5 6 24 30 20 18 12 16 20 11 14 23 28 13 15 18 17 21 19 22 21 23 24 26 27 29 29 30 1.4496 1.4101 1.4362 1.4299 0.982 1.7973 1.8206 1.7905 0.9699 1.8158 0.9823 0.9651 0.985 0.9653 1.8969 1.7981 0.9853 0.9652 1.7877 0.9711 1.7845 0.9828 1.8179 0.9851 0.9779 0.9817 0.9654 0.9726 1.8973 0.9773 0.9807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 24 11 11 14 8 8 13 8 8 17 7 7 13 6 6 9 19 19 23 26 26 27 11 11 29 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 24 30 24 30 30 14 23 23 13 15 15 17 21 21 13 19 19 9 21 21 23 24 24 27 29 29 29 30 30 107.4943 106.2366 112.2986 108.3583 109.9093 112.3204 113.8048 114.5619 110.0765 114.8303 116.3578 83.8532 104.5435 92.659 102.2736 95.7536 108.9601 104.9575 103.7247 106.6542 93.3367 99.7635 103.4644 101.8282 111.009 94.0709 105.2222 116.3428 89.0812 102.7806 104.6617 109.3123 94.7311 110.4782 95.5657 102.606 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 12 10 12 18 16 10 5 25 5 5 12 10 12 18 16 10 5 25 5 6 8 11 13 19 21 23 24 29 30 6 8 11 13 19 21 23 24 29 30 20 16 28 18 22 20 22 22 28 28 20 16 28 18 22 20 22 22 28 28 12 1 1 4 1 1 1 7 1 10 12 1 1 4 1 1 1 7 1 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.3451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.86 175.7613 173.8339 171.2015 168.5589 167.7928 175.0156 165.0529 174.9926 177.7413 176.4 172.5884 183.9415 171.1179 183.5896 189.0875 170.8835 186.01 168.9676 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 2 2 2 3 3 3 4 4 4 1 1 24 24 30 30 1 1 6 6 30 30 1 1 6 6 24 24 11 11 14 14 14 14 23 23 13 13 15 15 8 8 15 15 8 8 17 17 7 7 13 13 26 26 27 27 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 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 25 25 25 25 5 5 5 5 5 5 5 5 5 20 20 20 20 20 20 22 22 22 22 22 22 28 28 28 28 28 28 22 22 22 22 28 28 28 28 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 6 24 30 6 24 30 6 24 30 9 21 9 21 9 21 19 23 19 23 19 23 11 29 11 29 11 29 19 24 19 24 29 30 29 30 17 21 17 21 7 19 7 19 6 9 6 9 23 24 23 24 11 30 11 30 -58.4404 76.4914 168.8808 -178.0503 -43.1185 49.2709 61.2324 -163.8358 -71.4464 -59.0307 48.8275 169.0289 -83.1129 74.5386 -177.6032 -41.9162 74.1895 92.526 -151.3682 -150.9739 -34.8682 -79.7519 31.2598 149.7245 -99.2638 34.2411 145.2528 112.7922 22.2149 8.4144 -82.1629 -25.2937 79.7193 -127.3635 -22.3505 5.7412 -90.4888 112.8488 16.6188 -8.0328 97.5942 -118.3948 -12.7678 81.4643 -167.5854 -22.6702 88.2801 -81.6015 20.3037 177.4291 -80.6658 -15.2762 -112.1667 90.2799 -6.6106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00118 0.00165 0.00198 0.00211 0.00253 0.00302 0.00367 0.00401 0.00427 0.00461 0.00537 0.00636 0.00650 0.00688 0.00765 0.00793 0.00819 0.00887 0.00941 0.00999 0.01027 0.01041 0.01161 0.01186 0.01223 0.01248 0.01262 0.01358 0.01465 0.01488 0.01602 0.01659 0.01677 0.01717 0.01869 0.01929 0.01976 0.02021 0.02153 0.02277 0.02403 0.02511 0.02794 0.03362 0.03629 0.05348 0.05479 0.05578 0.06186 0.06266 0.06630 0.07017 0.07580 0.07603 0.07916 0.08337 0.13525 0.15994 0.16619 0.19391 0.22122 0.26170 0.28728 0.33584 0.38465 0.39776 0.40805 0.44384 0.44836 0.45370 0.46110 0.46414 0.46935 0.47842 0.48263 0.48739 0.49412 0.50208 0.52608 0.52667 0.52683 0.52686 0.56109 Angle between quadratic step and forces= 65.56 degrees. 1 2 3 0.00139730 0.00000243 0.00000000 0.00000242 0.00000058 0.00000058 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 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 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 2.73944 2.66464 2.71406 2.70214 1.85567 3.39640 3.44050 3.38351 1.83292 3.43131 1.85624 1.82385 1.86131 1.82415 3.58455 3.39787 1.86203 1.82387 3.37832 1.83519 3.37226 1.85714 3.43541 1.86150 1.84799 1.85515 1.82425 1.83794 3.58534 1.84686 1.85331 1.87613 1.85418 1.95998 1.89121 1.91828 1.96036 1.98627 1.99948 1.92120 2.00417 2.03083 1.46351 1.82463 1.61721 1.78501 1.67122 1.90171 1.83185 1.81034 1.86147 1.62903 1.74120 1.80579 1.77724 1.93747 1.64185 1.83647 2.03056 1.55476 1.79386 1.82669 1.90786 1.65337 1.92821 1.66794 1.79081 3.02544 3.01698 3.06761 3.03397 2.98803 2.94191 2.92854 3.05460 2.88072 3.05420 3.10217 3.07876 3.01224 3.21038 2.98657 3.20424 3.30020 2.98248 3.24649 2.94904 -1.01998 1.33503 2.94753 -3.10756 -0.75256 0.85994 1.06871 -2.85947 -1.24697 -1.03028 0.85220 2.95011 -1.45059 1.30094 -3.09976 -0.73158 1.29485 1.61488 -2.64187 -2.63499 -0.60857 -1.39193 0.54559 2.61319 -1.73248 0.59762 2.53514 1.96860 0.38772 0.14686 -1.43401 -0.44146 1.39136 -2.22291 -0.39009 0.10020 -1.57933 1.96958 0.29005 -0.14020 1.70334 -2.06638 -0.22284 1.42182 -2.92492 -0.39567 1.54078 -1.42421 0.35437 3.09672 -1.40788 -0.26662 -1.95768 1.57568 -0.11538 -0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 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 -0.00011 -0.00003 0.00022 -0.00013 0.00004 -0.00083 -0.00089 0.00026 -0.00003 -0.00205 0.00014 0.00001 -0.00002 -0.00003 0.00143 -0.00003 0.00002 0.00000 -0.00013 -0.00002 -0.00173 -0.00000 0.00010 0.00017 -0.00009 0.00002 -0.00002 -0.00001 -0.00116 -0.00000 0.00009 0.00005 -0.00012 0.00009 -0.00005 0.00002 0.00000 0.00014 -0.00006 0.00020 0.00064 -0.00108 0.00006 0.00006 -0.00040 -0.00126 0.00052 -0.00050 0.00002 -0.00001 0.00083 0.00025 -0.00015 0.00009 -0.00083 -0.00215 -0.00120 -0.00009 -0.00077 -0.00012 0.00004 0.00009 0.00423 0.00106 0.00024 0.00003 0.00008 0.00006 0.00047 0.00032 -0.00005 0.00029 0.00067 -0.00016 0.00017 -0.00056 0.00000 0.00040 -0.00022 0.00023 0.00046 -0.00028 -0.00088 0.00082 0.00049 -0.00005 0.00041 -0.00069 0.00039 0.00054 -0.00082 0.00026 0.00041 -0.00077 0.00031 0.00045 0.00302 0.00187 0.00234 0.00119 0.00217 0.00102 0.00049 -0.00029 0.00134 0.00056 0.00024 -0.00055 0.00016 0.00044 0.00066 0.00094 0.00010 0.00039 -0.00001 0.00031 0.00008 0.00040 -0.00182 -0.00162 -0.00045 -0.00026 0.00075 0.00021 0.00095 0.00041 -0.00072 -0.00082 -0.00038 -0.00048 -0.00138 -0.00392 -0.00156 -0.00411 -0.00047 -0.00047 -0.00018 -0.00018 -0.00159 -0.00153 -0.00069 -0.00064 -0.00011 -0.00003 0.00022 -0.00013 0.00004 -0.00083 -0.00089 0.00026 -0.00003 -0.00205 0.00014 0.00001 -0.00002 -0.00003 0.00143 -0.00003 0.00002 0.00000 -0.00013 -0.00002 -0.00173 -0.00000 0.00010 0.00017 -0.00009 0.00002 -0.00002 -0.00001 -0.00116 -0.00000 0.00009 0.00005 -0.00012 0.00009 -0.00005 0.00002 0.00000 0.00014 -0.00006 0.00020 0.00064 -0.00108 0.00006 0.00006 -0.00040 -0.00126 0.00052 -0.00050 0.00002 -0.00001 0.00083 0.00025 -0.00015 0.00009 -0.00083 -0.00215 -0.00120 -0.00010 -0.00077 -0.00012 0.00004 0.00009 0.00423 0.00106 0.00024 0.00003 0.00008 0.00006 0.00047 0.00032 -0.00005 0.00029 0.00067 -0.00016 0.00017 -0.00056 0.00000 0.00040 -0.00022 0.00023 0.00046 -0.00029 -0.00088 0.00082 0.00049 -0.00005 0.00041 -0.00069 0.00039 0.00054 -0.00082 0.00026 0.00041 -0.00077 0.00031 0.00045 0.00302 0.00187 0.00234 0.00119 0.00217 0.00102 0.00049 -0.00029 0.00134 0.00056 0.00024 -0.00055 0.00016 0.00044 0.00066 0.00094 0.00010 0.00039 -0.00001 0.00031 0.00008 0.00040 -0.00182 -0.00162 -0.00045 -0.00026 0.00075 0.00021 0.00095 0.00041 -0.00072 -0.00082 -0.00038 -0.00048 -0.00138 -0.00392 -0.00156 -0.00411 -0.00047 -0.00047 -0.00018 -0.00018 -0.00159 -0.00153 -0.00069 -0.00063 2.73933 2.66460 2.71428 2.70201 1.85570 3.39557 3.43961 3.38376 1.83289 3.42925 1.85639 1.82385 1.86129 1.82412 3.58598 3.39785 1.86205 1.82387 3.37819 1.83517 3.37052 1.85714 3.43552 1.86167 1.84790 1.85516 1.82424 1.83792 3.58418 1.84686 1.85340 1.87618 1.85406 1.96007 1.89116 1.91830 1.96036 1.98641 1.99943 1.92140 2.00481 2.02974 1.46358 1.82468 1.61681 1.78375 1.67173 1.90121 1.83187 1.81033 1.86230 1.62928 1.74105 1.80589 1.77640 1.93532 1.64065 1.83638 2.02980 1.55464 1.79390 1.82678 1.91209 1.65443 1.92845 1.66797 1.79089 3.02550 3.01744 3.06793 3.03393 2.98832 2.94258 2.92837 3.05476 2.88015 3.05420 3.10257 3.07854 3.01246 3.21084 2.98629 3.20337 3.30102 2.98297 3.24643 2.94945 -1.02067 1.33542 2.94806 -3.10838 -0.75230 0.86035 1.06793 -2.85916 -1.24652 -1.02726 0.85408 2.95245 -1.44940 1.30311 -3.09874 -0.73108 1.29456 1.61623 -2.64132 -2.63476 -0.60912 -1.39178 0.54603 2.61384 -1.73154 0.59772 2.53553 1.96858 0.38803 0.14694 -1.43362 -0.44327 1.38974 -2.22337 -0.39035 0.10095 -1.57912 1.97053 0.29046 -0.14092 1.70252 -2.06676 -0.22332 1.42045 -2.92884 -0.39723 1.53667 -1.42469 0.35390 3.09654 -1.40806 -0.26821 -1.95921 1.57499 -0.11601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.007890 0.001398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.347598e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1054.7422820601 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) -0.0320875110 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.449647 0.000000 1.410064 2.306234 0.000000 1.436217 2.308350 2.307961 0.000000 1.429912 2.391476 2.325111 2.380604 0.000000 2.035291 2.644155 3.203969 2.654899 0.981976 0.000000 2.777645 1.989529 2.913887 4.073403 3.144301 3.555909 0.000000 4.105217 3.153393 5.111865 4.941448 3.906854 3.471286 3.059593 0.000000 3.923040 4.107579 5.281827 3.857754 3.273086 2.318698 5.313967 3.809406 0.000000 4.317646 5.338805 3.463980 5.236348 3.937747 4.817338 4.943164 7.097665 7.049254 0.000000 3.855930 5.051165 3.192008 4.610071 3.379133 4.220866 5.003673 6.887458 6.363456 0.984962 0.000000 4.983899 4.127378 5.635207 6.127650 4.638191 4.442170 3.046778 1.815770 5.253266 6.937098 6.956025 0.000000 4.383885 3.569086 4.853674 5.635142 4.149980 4.156182 2.173676 2.150965 5.376451 6.143243 6.227235 0.985344 0.000000 4.102117 5.053948 3.001331 4.991402 4.052631 5.005156 4.682174 7.129527 7.283786 0.965298 1.542550 7.019305 6.156659 0.000000 5.247942 4.620570 5.906925 6.416260 4.640508 4.397258 3.568408 2.316752 5.183451 6.780964 6.788260 0.965151 1.547040 6.993875 0.000000 3.788002 2.842250 4.955413 4.370031 3.729895 3.189407 3.368921 0.982281 3.196617 7.269274 6.948098 2.792024 3.009013 7.263996 3.251454 0.000000 2.945463 1.886390 4.073798 3.565322 3.154420 2.805306 2.701970 1.536440 3.325337 6.639357 6.323855 3.090351 2.990624 6.543188 3.619270 0.971143 0.000000 3.561653 2.933005 3.549903 4.929772 3.664819 4.081561 0.969941 3.345172 5.876498 4.897183 5.107478 2.768245 1.787729 4.711424 3.193799 3.881760 3.392106 0.000000 3.394367 3.170646 3.292916 4.826690 3.213708 3.727628 1.533132 3.719047 5.717261 4.052018 4.278219 3.134705 2.209534 3.992583 3.281407 4.233878 3.759137 0.982757 0.000000 3.613097 3.745702 4.913654 3.904783 2.767694 1.790475 4.645850 3.167598 0.965139 6.472951 5.870837 4.430132 4.540994 6.744265 4.291224 2.755707 2.914069 5.107204 4.903774 0.000000 3.557694 3.302472 4.878836 3.960846 2.980864 2.103942 4.135139 2.270273 1.549546 6.761460 6.256792 3.732061 3.907696 6.936488 3.753835 1.784522 2.080714 4.622903 4.598095 0.985064 0.000000 3.546560 3.991446 3.431662 4.880962 2.768656 3.346968 3.070510 4.614050 5.471335 2.852398 2.979119 4.192311 3.498918 3.203895 3.943391 5.021439 4.621401 2.785635 1.817943 4.647457 4.711435 0.000000 3.712859 4.386560 3.271954 4.964675 3.069989 3.816418 3.592598 5.481113 6.044534 1.896861 2.177517 5.121237 4.368835 2.303989 4.911596 5.812368 5.313160 3.369716 2.416400 5.297298 5.444269 0.977915 0.000000 2.722404 3.299026 2.885577 4.002632 1.797296 2.382610 2.852903 4.138682 4.570510 3.064315 2.887641 4.112294 3.483886 3.359795 3.930365 4.385231 3.941738 2.873329 2.052174 3.798058 3.913190 0.981702 1.531275 0.000000 3.558715 4.888962 3.454153 2.848500 3.881417 4.385556 6.184616 7.479619 5.660830 4.730167 3.915544 8.414363 7.824831 4.559237 8.506976 7.015357 6.270867 6.846664 6.427232 5.767776 6.201298 5.808745 5.443369 5.090743 0.000000 3.873643 5.134370 3.436102 3.266456 4.399810 5.029090 6.312415 7.940491 6.469847 4.675233 3.992629 8.785396 8.117143 4.339275 8.932787 7.514715 6.700231 6.960357 6.571092 6.522993 6.873888 6.059269 5.592754 5.437576 0.965354 0.000000 2.734660 3.995194 2.846042 1.883727 3.246150 3.711524 5.434946 6.631476 4.981932 4.799820 4.026998 7.649882 7.083334 4.580998 7.806909 6.129237 5.363802 6.166283 5.840449 5.087810 5.422978 5.427848 5.196080 4.637694 0.972594 1.533995 0.000000 3.470514 4.857363 3.378429 3.792902 2.788481 3.384512 5.414174 6.639269 5.158837 2.776846 1.798077 7.113703 6.545845 3.185783 6.924161 6.492665 5.931366 5.737344 4.994997 4.867197 5.448817 3.713191 3.294806 3.167755 2.849186 3.330473 3.000400 0.000000 3.396875 4.844148 3.247368 3.390501 3.072913 3.675927 5.669823 6.975600 5.323741 3.277433 2.327618 7.614033 7.023977 3.445276 7.523703 6.714962 6.074175 6.118861 5.476708 5.176870 5.727170 4.422850 3.987804 3.808643 1.897279 2.396461 2.202272 0.977315 0.000000 2.673327 4.001208 2.854798 3.163113 1.820634 2.422082 4.600601 5.663944 4.336221 2.994710 2.130016 6.202008 5.666268 3.333419 6.044442 5.514255 4.968920 4.967434 4.276947 3.978801 4.502662 3.137299 2.944763 2.417483 3.045291 3.596577 2.874691 0.980728 1.528182 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:-.4074,-.7352,-.7556;.8711,-.8544,-1.4285;-1.1679,.2229,-1.4571;-1.0524,-2.0113,-.89;-.2663,-.3392,.6111;.2813,-.9533,1.1471;1.6465,.976,-1.5097;3.5965,-.6986,.15;1.1685,-2.8452,2.1521;-2.5415,2.8613,.318;-2.7259,1.9759,.7082;4.1487,1.0294,.2279;3.394,1.3976,-.2876;-2.6079,2.7247,-.6353;4.0214,1.3591,1.126;3.1993,-1.5885,.0272;2.4498,-1.4261,-.5686;1.9782,1.8574,-1.2777;1.3453,2.1671,-.5926;1.4351,-1.9182,2.1184;2.148,-1.8787,1.4397;.2238,2.3774,.8227;-.6754,2.7034,.619;.101,1.4038,.8498;-3.8096,-1.658,-.2676;-4.2316,-1.2781,-1.0483;-2.8975,-1.8463,-.5479;-2.8205,.3577,1.4864;-3.3224,-.2637,.9233;-1.8898,.1092,1.3026; 0.5871870 0.3490455 0.2863520 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= 1.48D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59186202475 -1012.59186202 1 1.009302550602e+03 -4.526731128915e+03 1.450115336049e+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= 840000000 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= 4.60D+01 1.05D+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= 2.49D+00 1.59D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.32D-02 2.31D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.08D-04 7.85D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 1.80D-07 3.29D-05. 63 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.52D-10 1.37D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.71D-13 4.11D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.35D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 523 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.105 0.016 118.774 1.101 -1.552 114.886 113.319 -0.433 111.612 1.425 -1.010 108.028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9699.500S Tue Aug 1 19:08:44 2023 -24.64387 -24.63954 -24.63448 -19.12786 -19.12210 -19.12106 -19.11888 -19.11812 -19.11654 -19.11140 -19.10956 -19.10572 -6.84855 -1.19224 -1.14998 -1.14722 -1.01950 -1.01751 -1.01355 -1.01219 -1.00510 -0.99856 -0.99604 -0.99426 -0.98392 -0.56919 -0.54072 -0.53198 -0.53090 -0.52877 -0.52668 -0.52510 -0.52234 -0.51371 -0.50868 -0.49499 -0.48703 -0.43951 -0.42179 -0.42056 -0.41313 -0.40959 -0.40387 -0.40003 -0.39957 -0.39652 -0.39369 -0.38772 -0.37637 -0.37321 -0.36697 -0.35087 -0.32411 -0.32247 -0.32113 -0.31823 -0.31693 -0.31484 -0.31427 -0.31280 -0.30906 -0.00376 0.01699 0.02521 0.03206 0.05668 0.07785 0.08174 0.08392 0.09748 0.10455 0.11529 0.12568 0.12636 0.13224 0.13567 0.14873 0.15152 0.15523 0.15963 0.16142 0.16617 0.16926 0.17525 0.17809 0.18387 0.19075 0.19174 0.19679 0.20312 0.21530 0.21808 0.22372 0.22797 0.23156 0.23742 0.24133 0.24853 0.25043 0.25212 0.25928 0.26382 0.26757 0.27095 0.27889 0.28024 0.28510 0.28667 0.28991 0.29622 0.29812 0.30343 0.31543 0.31956 0.32561 0.33196 0.34975 0.35729 0.36023 0.37493 0.38588 0.39867 0.40288 0.41760 0.43911 0.45056 0.45562 0.46774 0.47871 0.49337 0.50758 0.51326 0.52023 0.52983 0.53873 0.54988 0.55553 0.55670 0.56458 0.57075 0.57971 0.58293 0.60590 0.61508 0.61757 0.62930 0.64106 0.65401 0.65707 0.65968 0.67125 0.68845 0.71729 0.75662 0.77961 0.94421 0.95715 0.96771 0.96985 0.97215 0.97911 0.99001 0.99714 1.00300 1.00517 1.01845 1.02264 1.02948 1.03414 1.05760 1.06095 1.06873 1.07302 1.08158 1.08396 1.09160 1.09918 1.10602 1.11247 1.11573 1.13392 1.14246 1.19141 1.20670 1.22302 1.24389 1.25123 1.25507 1.28849 1.30035 1.30474 1.31491 1.31854 1.33073 1.34407 1.35093 1.35569 1.36012 1.37013 1.37915 1.38759 1.39158 1.39631 1.41017 1.41300 1.42274 1.44152 1.45067 1.45680 1.46490 1.47013 1.48319 1.49635 1.50452 1.51127 1.51529 1.53583 1.54462 1.56684 1.58412 1.60817 1.61838 1.62627 1.63289 1.64173 1.64808 1.66637 1.68365 1.70166 1.71546 1.73032 1.73706 1.76395 1.76891 1.78015 1.79984 1.80550 1.82770 1.84937 1.97262 2.03539 2.03943 2.04594 2.05390 2.09095 2.13958 2.15026 2.20494 2.22619 2.23806 2.28408 2.28742 2.29499 2.32486 2.33232 2.36850 2.37626 2.38981 2.41254 2.42541 2.44567 2.53020 2.57098 2.59997 2.61437 2.63119 2.68059 2.69499 2.69677 2.70011 2.71342 2.73289 2.75129 2.75792 2.77663 2.79639 2.79974 2.83653 2.87497 3.07480 3.08342 3.08709 3.08962 3.09737 3.10591 3.11187 3.11959 3.12840 3.13412 3.13982 3.14419 3.15394 3.16008 3.16550 3.18021 3.19072 3.19794 3.25150 3.31459 3.31641 3.31935 3.32442 3.36309 3.36440 3.37603 3.38896 3.55768 3.68527 3.69549 3.70652 3.71471 3.72011 3.73054 3.74330 3.76789 3.78692 3.80771 3.82373 3.83044 3.85420 3.86459 3.88216 3.89665 3.90452 3.90996 3.91734 3.93125 3.93324 3.93810 3.95016 3.96026 3.97313 3.99418 4.10430 4.21331 4.24097 4.36977 4.65184 4.67241 5.01266 5.01920 5.02135 5.03009 5.03714 5.04170 5.05933 5.06788 5.17696 5.35401 5.36326 5.37267 5.38636 5.40553 5.44140 5.44940 5.46400 5.48844 5.63448 5.66451 5.67804 5.67992 5.68472 5.69296 5.70938 5.71594 5.77481 6.34955 6.39139 6.40700 6.44107 6.45378 6.47611 6.52233 6.61802 6.68141 14.56753 49.88657 49.89381 49.90069 49.90604 49.91098 49.92796 49.94134 49.95571 50.00322 66.84524 66.85996 66.87794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.903912 -0.460066 -0.440304 -0.433547 -0.882627 0.472634 0.304080 0.419537 0.318879 -0.699912 0.406683 -0.727372 0.405587 0.297172 0.308584 -0.737899 0.309387 -0.702901 0.382668 -0.752069 0.403025 -0.806377 0.396921 0.372531 -0.644218 0.307424 0.306120 -0.786548 0.395419 0.363277 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.903912 -0.460066 -0.440304 -0.433547 -0.409994 0.003943 -0.013202 -0.008975 -0.016153 -0.030165 -0.036925 -0.030674 -0.027851 -1.00000 -6.93127578e-01 -1.16442474e+00 -4.42863407e-01 1.22104507e+02 1.62079481e-02 1.18773840e+02 1.10135303e+00 -1.55167754e+00 1.14886084e+02 -2.7190 -0.0012 -0.0011 -0.0007 13.2513 17.8127 23.9417 35.8202 42.6830 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 22.8136 35.5090 42.5229 50.3449 51.6447 59.2580 68.9561 71.3386 83.2235 88.5382 99.8215 118.5592 141.2972 153.8140 158.7906 163.3484 173.1662 183.4396 192.7317 208.8541 214.4447 216.5834 230.3136 238.7513 243.7470 260.1831 283.7000 285.0320 300.3360 354.9734 373.2251 410.5134 427.1781 437.9265 450.4627 460.5143 476.9951 497.6177 503.2220 513.3272 516.8130 533.2290 546.6639 594.3097 613.7821 621.8590 689.2296 723.2615 732.2004 745.9713 752.1018 783.2772 813.5538 828.5610 853.3498 888.0199 946.5715 1061.2965 1232.1620 1600.6740 1611.7655 1622.4120 1628.6690 1646.4471 1662.0544 1668.2050 1672.0338 3360.1595 3377.6643 3381.8224 3422.4669 3444.0955 3468.2286 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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 -1012.591862 1.095E-9 1.703E-5 0.2230886 0.2497802 -1012.3420818 -1012.3411376 -1012.4258272 10.5445174,1.4740904,-12.0186078,-9.7956218,10.3971269,4.5720381 C01 [X(B1F3H17O9)] -0.8761657 -0.9295796 -0.6329725 2.3966491 0.03625 0.1337088 0.0964223 2.2692118 -0.1009017 0.0736829 -0.0678365 2.3655585 -0.9561506 -0.1633857 0.2852414 -0.2015446 -0.8505957 0.2252914 0.3180679 0.2368448 -1.120401 -0.9819685 0.3165759 0.1345941 0.3121362 -0.8983102 -0.126728 0.1442178 -0.1169867 -0.6698668 -0.9271834 -0.3595251 -0.0797145 -0.3691118 -1.0840885 -0.172331 -0.0893404 -0.1742223 -0.7799573 -1.4398557 0.1247746 -0.1832363 0.1553187 -1.1805219 0.034898 -0.153294 0.0312808 -1.4246308 0.8290143 -0.2956731 -0.1514043 -0.3062894 0.6254382 0.0786709 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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:-.7734,-.2909,-.7097;-.0909,.3159,-1.8355;-1.7493,.6235,-.2626;-1.4436,-1.452,-1.2247;.1212,-.6097,.3593;.8447,-1.2215,.1016;.5939,2.0751,-1.2075;3.0559,.439,-1.9967;2.0504,-3.014,-.7408;-1.7804,1.4967,3.0893;-1.7584,.5254,2.9279;3.6389,1.9708,-1.2153;2.7433,2.312,-.9863;-2.3712,1.8423,2.4086;4.0473,1.7548,-.3679;2.616,-.3411,-2.4003;1.6705,-.1264,-2.3455;1.0396,2.7748,-.7049;.909,2.5033,.2305;2.2967,-2.1631,-.3577;2.5137,-1.5865,-1.1263;.7734,1.6453,1.8275;-.0711,1.7544,2.3084;.6407,.8009,1.3446;-3.3708,-2.2679,.7077;-4.1369,-1.689,.6083;-2.778,-2.0192,-.0221;-1.481,-1.2128,2.5605;-2.2396,-1.5836,2.0684;-.8219,-1.0561,1.8513; 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:-.7734,-.2909,-.7097;-.0909,.3159,-1.8355;-1.7493,.6235,-.2626;-1.4436,-1.452,-1.2247;.1212,-.6097,.3593;.8447,-1.2215,.1016;.5939,2.0751,-1.2075;3.0559,.439,-1.9967;2.0504,-3.014,-.7408;-1.7804,1.4967,3.0893;-1.7584,.5254,2.9279;3.6389,1.9708,-1.2153;2.7433,2.312,-.9863;-2.3712,1.8423,2.4086;4.0473,1.7548,-.3679;2.616,-.3411,-2.4003;1.6705,-.1264,-2.3455;1.0396,2.7748,-.7049;.909,2.5033,.2305;2.2967,-2.1631,-.3577;2.5137,-1.5865,-1.1263;.7734,1.6453,1.8275;-.0711,1.7544,2.3084;.6407,.8009,1.3446;-3.3708,-2.2679,.7077;-4.1369,-1.689,.6083;-2.778,-2.0192,-.0221;-1.481,-1.2128,2.5605;-2.2396,-1.5836,2.0684;-.8219,-1.0561,1.8513; 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/ CONF74 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 1054.7422820601 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) -0.0320875110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.449647 0.000000 1.410064 2.306234 0.000000 1.436217 2.308350 2.307961 0.000000 1.429912 2.391476 2.325111 2.380604 0.000000 2.035291 2.644155 3.203969 2.654899 0.981976 0.000000 2.777645 1.989529 2.913887 4.073403 3.144301 3.555909 0.000000 4.105217 3.153393 5.111865 4.941448 3.906854 3.471286 3.059593 0.000000 3.923040 4.107579 5.281827 3.857754 3.273086 2.318698 5.313967 3.809406 0.000000 4.317646 5.338805 3.463980 5.236348 3.937747 4.817338 4.943164 7.097665 7.049254 0.000000 3.855930 5.051165 3.192008 4.610071 3.379133 4.220866 5.003673 6.887458 6.363456 0.984962 0.000000 4.983899 4.127378 5.635207 6.127650 4.638191 4.442170 3.046778 1.815770 5.253266 6.937098 6.956025 0.000000 4.383885 3.569086 4.853674 5.635142 4.149980 4.156182 2.173676 2.150965 5.376451 6.143243 6.227235 0.985344 0.000000 4.102117 5.053948 3.001331 4.991402 4.052631 5.005156 4.682174 7.129527 7.283786 0.965298 1.542550 7.019305 6.156659 0.000000 5.247942 4.620570 5.906925 6.416260 4.640508 4.397258 3.568408 2.316752 5.183451 6.780964 6.788260 0.965151 1.547040 6.993875 0.000000 3.788002 2.842250 4.955413 4.370031 3.729895 3.189407 3.368921 0.982281 3.196617 7.269274 6.948098 2.792024 3.009013 7.263996 3.251454 0.000000 2.945463 1.886390 4.073798 3.565322 3.154420 2.805306 2.701970 1.536440 3.325337 6.639357 6.323855 3.090351 2.990624 6.543188 3.619270 0.971143 0.000000 3.561653 2.933005 3.549903 4.929772 3.664819 4.081561 0.969941 3.345172 5.876498 4.897183 5.107478 2.768245 1.787729 4.711424 3.193799 3.881760 3.392106 0.000000 3.394367 3.170646 3.292916 4.826690 3.213708 3.727628 1.533132 3.719047 5.717261 4.052018 4.278219 3.134705 2.209534 3.992583 3.281407 4.233878 3.759137 0.982757 0.000000 3.613097 3.745702 4.913654 3.904783 2.767694 1.790475 4.645850 3.167598 0.965139 6.472951 5.870837 4.430132 4.540994 6.744265 4.291224 2.755707 2.914069 5.107204 4.903774 0.000000 3.557694 3.302472 4.878836 3.960846 2.980864 2.103942 4.135139 2.270273 1.549546 6.761460 6.256792 3.732061 3.907696 6.936488 3.753835 1.784522 2.080714 4.622903 4.598095 0.985064 0.000000 3.546560 3.991446 3.431662 4.880962 2.768656 3.346968 3.070510 4.614050 5.471335 2.852398 2.979119 4.192311 3.498918 3.203895 3.943391 5.021439 4.621401 2.785635 1.817943 4.647457 4.711435 0.000000 3.712859 4.386560 3.271954 4.964675 3.069989 3.816418 3.592598 5.481113 6.044534 1.896861 2.177517 5.121237 4.368835 2.303989 4.911596 5.812368 5.313160 3.369716 2.416400 5.297298 5.444269 0.977915 0.000000 2.722404 3.299026 2.885577 4.002632 1.797296 2.382610 2.852903 4.138682 4.570510 3.064315 2.887641 4.112294 3.483886 3.359795 3.930365 4.385231 3.941738 2.873329 2.052174 3.798058 3.913190 0.981702 1.531275 0.000000 3.558715 4.888962 3.454153 2.848500 3.881417 4.385556 6.184616 7.479619 5.660830 4.730167 3.915544 8.414363 7.824831 4.559237 8.506976 7.015357 6.270867 6.846664 6.427232 5.767776 6.201298 5.808745 5.443369 5.090743 0.000000 3.873643 5.134370 3.436102 3.266456 4.399810 5.029090 6.312415 7.940491 6.469847 4.675233 3.992629 8.785396 8.117143 4.339275 8.932787 7.514715 6.700231 6.960357 6.571092 6.522993 6.873888 6.059269 5.592754 5.437576 0.965354 0.000000 2.734660 3.995194 2.846042 1.883727 3.246150 3.711524 5.434946 6.631476 4.981932 4.799820 4.026998 7.649882 7.083334 4.580998 7.806909 6.129237 5.363802 6.166283 5.840449 5.087810 5.422978 5.427848 5.196080 4.637694 0.972594 1.533995 0.000000 3.470514 4.857363 3.378429 3.792902 2.788481 3.384512 5.414174 6.639269 5.158837 2.776846 1.798077 7.113703 6.545845 3.185783 6.924161 6.492665 5.931366 5.737344 4.994997 4.867197 5.448817 3.713191 3.294806 3.167755 2.849186 3.330473 3.000400 0.000000 3.396875 4.844148 3.247368 3.390501 3.072913 3.675927 5.669823 6.975600 5.323741 3.277433 2.327618 7.614033 7.023977 3.445276 7.523703 6.714962 6.074175 6.118861 5.476708 5.176870 5.727170 4.422850 3.987804 3.808643 1.897279 2.396461 2.202272 0.977315 0.000000 2.673327 4.001208 2.854798 3.163113 1.820634 2.422082 4.600601 5.663944 4.336221 2.994710 2.130016 6.202008 5.666268 3.333419 6.044442 5.514255 4.968920 4.967434 4.276947 3.978801 4.502662 3.137299 2.944763 2.417483 3.045291 3.596577 2.874691 0.980728 1.528182 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:-.4074,-.7352,-.7556;.8711,-.8544,-1.4285;-1.1679,.2229,-1.4571;-1.0524,-2.0113,-.89;-.2663,-.3392,.6111;.2813,-.9533,1.1471;1.6465,.976,-1.5097;3.5965,-.6986,.15;1.1685,-2.8452,2.1521;-2.5415,2.8613,.318;-2.7259,1.9759,.7082;4.1487,1.0294,.2279;3.394,1.3976,-.2876;-2.6079,2.7247,-.6353;4.0214,1.3591,1.126;3.1993,-1.5885,.0272;2.4498,-1.4261,-.5686;1.9782,1.8574,-1.2777;1.3453,2.1671,-.5926;1.4351,-1.9182,2.1184;2.148,-1.8787,1.4397;.2238,2.3774,.8227;-.6754,2.7034,.619;.101,1.4038,.8498;-3.8096,-1.658,-.2676;-4.2316,-1.2781,-1.0483;-2.8975,-1.8463,-.5479;-2.8205,.3577,1.4864;-3.3224,-.2637,.9233;-1.8898,.1092,1.3026; 0.5871870 0.3490455 0.2863520 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= 1.48D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59186202481 -1012.59186202 1 1.009302559628e+03 -4.526731130669e+03 1.450115328776e+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. PT134.100S Tue Aug 1 19:09:02 2023 -24.64387 -24.63954 -24.63448 -19.12786 -19.12210 -19.12106 -19.11888 -19.11812 -19.11654 -19.11140 -19.10956 -19.10572 -6.84855 -1.19224 -1.14998 -1.14722 -1.01950 -1.01751 -1.01355 -1.01219 -1.00510 -0.99856 -0.99604 -0.99426 -0.98392 -0.56919 -0.54072 -0.53198 -0.53090 -0.52877 -0.52668 -0.52510 -0.52234 -0.51371 -0.50868 -0.49499 -0.48703 -0.43951 -0.42179 -0.42056 -0.41313 -0.40959 -0.40387 -0.40003 -0.39957 -0.39652 -0.39370 -0.38772 -0.37637 -0.37321 -0.36697 -0.35087 -0.32411 -0.32247 -0.32113 -0.31823 -0.31693 -0.31484 -0.31427 -0.31280 -0.30906 -0.00376 0.01699 0.02521 0.03206 0.05668 0.07785 0.08174 0.08392 0.09748 0.10455 0.11529 0.12568 0.12636 0.13224 0.13567 0.14873 0.15152 0.15523 0.15963 0.16142 0.16617 0.16926 0.17525 0.17809 0.18387 0.19075 0.19174 0.19679 0.20312 0.21530 0.21808 0.22372 0.22797 0.23156 0.23742 0.24133 0.24853 0.25043 0.25212 0.25928 0.26382 0.26757 0.27095 0.27889 0.28024 0.28510 0.28667 0.28991 0.29622 0.29812 0.30343 0.31543 0.31956 0.32561 0.33196 0.34975 0.35729 0.36023 0.37493 0.38588 0.39867 0.40288 0.41760 0.43911 0.45056 0.45562 0.46774 0.47871 0.49337 0.50758 0.51326 0.52023 0.52983 0.53873 0.54988 0.55553 0.55670 0.56458 0.57075 0.57971 0.58293 0.60590 0.61508 0.61757 0.62930 0.64106 0.65401 0.65707 0.65968 0.67125 0.68845 0.71729 0.75662 0.77961 0.94421 0.95715 0.96771 0.96985 0.97215 0.97911 0.99001 0.99714 1.00300 1.00517 1.01845 1.02264 1.02948 1.03414 1.05760 1.06095 1.06873 1.07302 1.08158 1.08396 1.09160 1.09918 1.10602 1.11247 1.11573 1.13392 1.14246 1.19141 1.20670 1.22302 1.24389 1.25123 1.25507 1.28849 1.30035 1.30474 1.31491 1.31854 1.33073 1.34407 1.35093 1.35569 1.36012 1.37013 1.37915 1.38759 1.39158 1.39631 1.41017 1.41300 1.42274 1.44152 1.45067 1.45680 1.46490 1.47013 1.48319 1.49635 1.50452 1.51127 1.51529 1.53583 1.54462 1.56684 1.58412 1.60817 1.61838 1.62627 1.63289 1.64173 1.64808 1.66637 1.68365 1.70166 1.71546 1.73032 1.73706 1.76395 1.76891 1.78015 1.79984 1.80550 1.82770 1.84937 1.97262 2.03539 2.03943 2.04594 2.05390 2.09095 2.13958 2.15026 2.20494 2.22619 2.23806 2.28408 2.28742 2.29499 2.32486 2.33232 2.36850 2.37626 2.38981 2.41254 2.42541 2.44567 2.53020 2.57098 2.59997 2.61437 2.63119 2.68059 2.69499 2.69677 2.70011 2.71342 2.73289 2.75129 2.75792 2.77663 2.79639 2.79974 2.83653 2.87497 3.07480 3.08342 3.08709 3.08962 3.09737 3.10591 3.11187 3.11959 3.12840 3.13412 3.13982 3.14419 3.15394 3.16008 3.16550 3.18021 3.19072 3.19794 3.25150 3.31459 3.31641 3.31935 3.32442 3.36309 3.36440 3.37603 3.38896 3.55768 3.68527 3.69549 3.70652 3.71471 3.72011 3.73054 3.74330 3.76789 3.78692 3.80771 3.82373 3.83044 3.85420 3.86459 3.88216 3.89665 3.90452 3.90996 3.91734 3.93125 3.93324 3.93810 3.95016 3.96026 3.97313 3.99418 4.10430 4.21331 4.24097 4.36977 4.65184 4.67241 5.01266 5.01920 5.02135 5.03009 5.03714 5.04170 5.05933 5.06788 5.17696 5.35401 5.36326 5.37267 5.38636 5.40553 5.44140 5.44940 5.46400 5.48844 5.63448 5.66451 5.67804 5.67992 5.68472 5.69296 5.70938 5.71594 5.77481 6.34955 6.39139 6.40700 6.44107 6.45378 6.47611 6.52233 6.61802 6.68141 14.56753 49.88657 49.89381 49.90069 49.90604 49.91098 49.92796 49.94134 49.95571 50.00322 66.84524 66.85996 66.87794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.903912 -0.460066 -0.440304 -0.433547 -0.882627 0.472634 0.304080 0.419537 0.318879 -0.699911 0.406683 -0.727372 0.405587 0.297172 0.308584 -0.737899 0.309388 -0.702901 0.382668 -0.752069 0.403025 -0.806377 0.396921 0.372531 -0.644218 0.307424 0.306120 -0.786548 0.395420 0.363278 -1.00000 -1.7618 -2.9597 -1.1256 3.6236 -122.6343 -108.2965 -98.5608 1.3158 21.4020 -5.8097 -12.8038 1.5341 11.2697 1.3158 21.4020 -5.8097 -96.8769 -68.2037 -24.7130 18.9244 6.9742 -33.9373 1.0265 -12.2370 3.0594 24.2126 -3434.9126 -1559.5494 -751.4230 17.2069 343.4011 23.1011 -117.2195 49.3885 18.1929 -939.5835 -573.7073 -350.2855 42.5729 95.3184 15.6192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF74 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.591862 RMSD=1.101e-09 Dipole=-0.8761657,-0.9295797,-0.6329726 Quadrupole=10.5445178,1.4740915,-12.0186094,-9.795622,10.3971277,4.5720397 PG=C01 [X(B1F3H17O9)] 0 -0.7733799702 -0.2908833745 -0.7096685049 0 -0.0909457369 0.3159113379 -1.8355286756 0 -1.7492899772 0.6234657614 -0.2626265163 0 -1.4436127418 -1.4520346332 -1.2246793666 0 0.1211818832 -0.6096729339 0.3593408635 0 0.844699453 -1.2215240549 0.1015872575 0 0.5939182249 2.0751146023 -1.207523421 0 3.0559171281 0.4390163328 -1.9967330622 0 2.0504444961 -3.0139866725 -0.7408008417 0 -1.780411212 1.4967397129 3.0893257801 0 -1.7584371672 0.525351325 2.9278604318 0 3.6389009551 1.9708387355 -1.2152777494 0 2.7432976838 2.3119780104 -0.9863193698 0 -2.3712070843 1.8423089193 2.4086330635 0 4.0473205821 1.7548286022 -0.3678996828 0 2.6160462067 -0.3410627657 -2.4002993695 0 1.6705178309 -0.1263651806 -2.3455323114 0 1.039597969 2.7748071388 -0.7049452932 0 0.9089574388 2.5033200687 0.2304903097 0 2.2967203416 -2.1630656514 -0.3576895629 0 2.5137290329 -1.5864564716 -1.1263117535 0 0.7733671546 1.6452692124 1.8274501908 0 -0.0710770219 1.754442497 2.3083993647 0 0.6406809448 0.800894401 1.3445794434 0 -3.3708366901 -2.2679430719 0.7076901324 0 -4.1369131134 -1.6890207337 0.6082707779 0 -2.7779729332 -2.019244223 -0.0221051024 0 -1.4809551621 -1.2127856651 2.5604850014 0 -2.2395909751 -1.5836021348 2.0684359943 0 -0.8218693973 -1.0560813494 1.851347062 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:-.7734,-.2909,-.7097;-.0909,.3159,-1.8355;-1.7493,.6235,-.2626;-1.4436,-1.452,-1.2247;.1212,-.6097,.3593;.8447,-1.2215,.1016;.5939,2.0751,-1.2075;3.0559,.439,-1.9967;2.0504,-3.014,-.7408;-1.7804,1.4967,3.0893;-1.7584,.5254,2.9279;3.6389,1.9708,-1.2153;2.7433,2.312,-.9863;-2.3712,1.8423,2.4086;4.0473,1.7548,-.3679;2.616,-.3411,-2.4003;1.6705,-.1264,-2.3455;1.0396,2.7748,-.7049;.909,2.5033,.2305;2.2967,-2.1631,-.3577;2.5137,-1.5865,-1.1263;.7734,1.6453,1.8275;-.0711,1.7544,2.3084;.6407,.8009,1.3446;-3.3708,-2.2679,.7077;-4.1369,-1.689,.6083;-2.778,-2.0192,-.0221;-1.481,-1.2128,2.5605;-2.2396,-1.5836,2.0684;-.8219,-1.0561,1.8513; 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/ CONF74 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 1054.7422820601 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) -0.0320875110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.449647 0.000000 1.410064 2.306234 0.000000 1.436217 2.308350 2.307961 0.000000 1.429912 2.391476 2.325111 2.380604 0.000000 2.035291 2.644155 3.203969 2.654899 0.981976 0.000000 2.777645 1.989529 2.913887 4.073403 3.144301 3.555909 0.000000 4.105217 3.153393 5.111865 4.941448 3.906854 3.471286 3.059593 0.000000 3.923040 4.107579 5.281827 3.857754 3.273086 2.318698 5.313967 3.809406 0.000000 4.317646 5.338805 3.463980 5.236348 3.937747 4.817338 4.943164 7.097665 7.049254 0.000000 3.855930 5.051165 3.192008 4.610071 3.379133 4.220866 5.003673 6.887458 6.363456 0.984962 0.000000 4.983899 4.127378 5.635207 6.127650 4.638191 4.442170 3.046778 1.815770 5.253266 6.937098 6.956025 0.000000 4.383885 3.569086 4.853674 5.635142 4.149980 4.156182 2.173676 2.150965 5.376451 6.143243 6.227235 0.985344 0.000000 4.102117 5.053948 3.001331 4.991402 4.052631 5.005156 4.682174 7.129527 7.283786 0.965298 1.542550 7.019305 6.156659 0.000000 5.247942 4.620570 5.906925 6.416260 4.640508 4.397258 3.568408 2.316752 5.183451 6.780964 6.788260 0.965151 1.547040 6.993875 0.000000 3.788002 2.842250 4.955413 4.370031 3.729895 3.189407 3.368921 0.982281 3.196617 7.269274 6.948098 2.792024 3.009013 7.263996 3.251454 0.000000 2.945463 1.886390 4.073798 3.565322 3.154420 2.805306 2.701970 1.536440 3.325337 6.639357 6.323855 3.090351 2.990624 6.543188 3.619270 0.971143 0.000000 3.561653 2.933005 3.549903 4.929772 3.664819 4.081561 0.969941 3.345172 5.876498 4.897183 5.107478 2.768245 1.787729 4.711424 3.193799 3.881760 3.392106 0.000000 3.394367 3.170646 3.292916 4.826690 3.213708 3.727628 1.533132 3.719047 5.717261 4.052018 4.278219 3.134705 2.209534 3.992583 3.281407 4.233878 3.759137 0.982757 0.000000 3.613097 3.745702 4.913654 3.904783 2.767694 1.790475 4.645850 3.167598 0.965139 6.472951 5.870837 4.430132 4.540994 6.744265 4.291224 2.755707 2.914069 5.107204 4.903774 0.000000 3.557694 3.302472 4.878836 3.960846 2.980864 2.103942 4.135139 2.270273 1.549546 6.761460 6.256792 3.732061 3.907696 6.936488 3.753835 1.784522 2.080714 4.622903 4.598095 0.985064 0.000000 3.546560 3.991446 3.431662 4.880962 2.768656 3.346968 3.070510 4.614050 5.471335 2.852398 2.979119 4.192311 3.498918 3.203895 3.943391 5.021439 4.621401 2.785635 1.817943 4.647457 4.711435 0.000000 3.712859 4.386560 3.271954 4.964675 3.069989 3.816418 3.592598 5.481113 6.044534 1.896861 2.177517 5.121237 4.368835 2.303989 4.911596 5.812368 5.313160 3.369716 2.416400 5.297298 5.444269 0.977915 0.000000 2.722404 3.299026 2.885577 4.002632 1.797296 2.382610 2.852903 4.138682 4.570510 3.064315 2.887641 4.112294 3.483886 3.359795 3.930365 4.385231 3.941738 2.873329 2.052174 3.798058 3.913190 0.981702 1.531275 0.000000 3.558715 4.888962 3.454153 2.848500 3.881417 4.385556 6.184616 7.479619 5.660830 4.730167 3.915544 8.414363 7.824831 4.559237 8.506976 7.015357 6.270867 6.846664 6.427232 5.767776 6.201298 5.808745 5.443369 5.090743 0.000000 3.873643 5.134370 3.436102 3.266456 4.399810 5.029090 6.312415 7.940491 6.469847 4.675233 3.992629 8.785396 8.117143 4.339275 8.932787 7.514715 6.700231 6.960357 6.571092 6.522993 6.873888 6.059269 5.592754 5.437576 0.965354 0.000000 2.734660 3.995194 2.846042 1.883727 3.246150 3.711524 5.434946 6.631476 4.981932 4.799820 4.026998 7.649882 7.083334 4.580998 7.806909 6.129237 5.363802 6.166283 5.840449 5.087810 5.422978 5.427848 5.196080 4.637694 0.972594 1.533995 0.000000 3.470514 4.857363 3.378429 3.792902 2.788481 3.384512 5.414174 6.639269 5.158837 2.776846 1.798077 7.113703 6.545845 3.185783 6.924161 6.492665 5.931366 5.737344 4.994997 4.867197 5.448817 3.713191 3.294806 3.167755 2.849186 3.330473 3.000400 0.000000 3.396875 4.844148 3.247368 3.390501 3.072913 3.675927 5.669823 6.975600 5.323741 3.277433 2.327618 7.614033 7.023977 3.445276 7.523703 6.714962 6.074175 6.118861 5.476708 5.176870 5.727170 4.422850 3.987804 3.808643 1.897279 2.396461 2.202272 0.977315 0.000000 2.673327 4.001208 2.854798 3.163113 1.820634 2.422082 4.600601 5.663944 4.336221 2.994710 2.130016 6.202008 5.666268 3.333419 6.044442 5.514255 4.968920 4.967434 4.276947 3.978801 4.502662 3.137299 2.944763 2.417483 3.045291 3.596577 2.874691 0.980728 1.528182 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:-.4074,-.7352,-.7556;.8711,-.8544,-1.4285;-1.1679,.2229,-1.4571;-1.0524,-2.0113,-.89;-.2663,-.3392,.6111;.2813,-.9533,1.1471;1.6465,.976,-1.5097;3.5965,-.6986,.15;1.1685,-2.8452,2.1521;-2.5415,2.8613,.318;-2.7259,1.9759,.7082;4.1487,1.0294,.2279;3.394,1.3976,-.2876;-2.6079,2.7247,-.6353;4.0214,1.3591,1.126;3.1993,-1.5885,.0272;2.4498,-1.4261,-.5686;1.9782,1.8574,-1.2777;1.3453,2.1671,-.5926;1.4351,-1.9182,2.1184;2.148,-1.8787,1.4397;.2238,2.3774,.8227;-.6754,2.7034,.619;.101,1.4038,.8498;-3.8096,-1.658,-.2676;-4.2316,-1.2781,-1.0483;-2.8975,-1.8463,-.5479;-2.8205,.3577,1.4864;-3.3224,-.2637,.9233;-1.8898,.1092,1.3026; 0.5871870 0.3490455 0.2863520 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= 1.48D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59186202481 -1012.59186202 1 1.009302559628e+03 -4.526731130669e+03 1.450115328776e+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. PT4580.100S Tue Aug 1 19:19:54 2023 -24.64387 -24.63954 -24.63448 -19.12786 -19.12210 -19.12106 -19.11888 -19.11812 -19.11654 -19.11140 -19.10956 -19.10572 -6.84855 -1.19224 -1.14998 -1.14722 -1.01950 -1.01751 -1.01355 -1.01219 -1.00510 -0.99856 -0.99604 -0.99426 -0.98392 -0.56919 -0.54072 -0.53198 -0.53090 -0.52877 -0.52668 -0.52510 -0.52234 -0.51371 -0.50868 -0.49499 -0.48703 -0.43951 -0.42179 -0.42056 -0.41313 -0.40959 -0.40387 -0.40003 -0.39957 -0.39652 -0.39370 -0.38772 -0.37637 -0.37321 -0.36697 -0.35087 -0.32411 -0.32247 -0.32113 -0.31823 -0.31693 -0.31484 -0.31427 -0.31280 -0.30906 -0.00376 0.01699 0.02521 0.03206 0.05668 0.07785 0.08174 0.08392 0.09748 0.10455 0.11529 0.12568 0.12636 0.13224 0.13567 0.14873 0.15152 0.15523 0.15963 0.16142 0.16617 0.16926 0.17525 0.17809 0.18387 0.19075 0.19174 0.19679 0.20312 0.21530 0.21808 0.22372 0.22797 0.23156 0.23742 0.24133 0.24853 0.25043 0.25212 0.25928 0.26382 0.26757 0.27095 0.27889 0.28024 0.28510 0.28667 0.28991 0.29622 0.29812 0.30343 0.31543 0.31956 0.32561 0.33196 0.34975 0.35729 0.36023 0.37493 0.38588 0.39867 0.40288 0.41760 0.43911 0.45056 0.45562 0.46774 0.47871 0.49337 0.50758 0.51326 0.52023 0.52983 0.53873 0.54988 0.55553 0.55670 0.56458 0.57075 0.57971 0.58293 0.60590 0.61508 0.61757 0.62930 0.64106 0.65401 0.65707 0.65968 0.67125 0.68845 0.71729 0.75662 0.77961 0.94421 0.95715 0.96771 0.96985 0.97215 0.97911 0.99001 0.99714 1.00300 1.00517 1.01845 1.02264 1.02948 1.03414 1.05760 1.06095 1.06873 1.07302 1.08158 1.08396 1.09160 1.09918 1.10602 1.11247 1.11573 1.13392 1.14246 1.19141 1.20670 1.22302 1.24389 1.25123 1.25507 1.28849 1.30035 1.30474 1.31491 1.31854 1.33073 1.34407 1.35093 1.35569 1.36012 1.37013 1.37915 1.38759 1.39158 1.39631 1.41017 1.41300 1.42274 1.44152 1.45067 1.45680 1.46490 1.47013 1.48319 1.49635 1.50452 1.51127 1.51529 1.53583 1.54462 1.56684 1.58412 1.60817 1.61838 1.62627 1.63289 1.64173 1.64808 1.66637 1.68365 1.70166 1.71546 1.73032 1.73706 1.76395 1.76891 1.78015 1.79984 1.80550 1.82770 1.84937 1.97262 2.03539 2.03943 2.04594 2.05390 2.09095 2.13958 2.15026 2.20494 2.22619 2.23806 2.28408 2.28742 2.29499 2.32486 2.33232 2.36850 2.37626 2.38981 2.41254 2.42541 2.44567 2.53020 2.57098 2.59997 2.61437 2.63119 2.68059 2.69499 2.69677 2.70011 2.71342 2.73289 2.75129 2.75792 2.77663 2.79639 2.79974 2.83653 2.87497 3.07480 3.08342 3.08709 3.08962 3.09737 3.10591 3.11187 3.11959 3.12840 3.13412 3.13982 3.14419 3.15394 3.16008 3.16550 3.18021 3.19072 3.19794 3.25150 3.31459 3.31641 3.31935 3.32442 3.36309 3.36440 3.37603 3.38896 3.55768 3.68527 3.69549 3.70652 3.71471 3.72011 3.73054 3.74330 3.76789 3.78692 3.80771 3.82373 3.83044 3.85420 3.86459 3.88216 3.89665 3.90452 3.90996 3.91734 3.93125 3.93324 3.93810 3.95016 3.96026 3.97313 3.99418 4.10430 4.21331 4.24097 4.36977 4.65184 4.67241 5.01266 5.01920 5.02135 5.03009 5.03714 5.04170 5.05933 5.06788 5.17696 5.35401 5.36326 5.37267 5.38636 5.40553 5.44140 5.44940 5.46400 5.48844 5.63448 5.66451 5.67804 5.67992 5.68472 5.69296 5.70938 5.71594 5.77481 6.34955 6.39139 6.40700 6.44107 6.45378 6.47611 6.52233 6.61802 6.68141 14.56753 49.88657 49.89381 49.90069 49.90604 49.91098 49.92796 49.94134 49.95571 50.00322 66.84524 66.85996 66.87794 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.903912 -0.460066 -0.440304 -0.433547 -0.882627 0.472634 0.304080 0.419537 0.318879 -0.699911 0.406683 -0.727372 0.405587 0.297172 0.308584 -0.737899 0.309388 -0.702901 0.382668 -0.752069 0.403025 -0.806377 0.396921 0.372531 -0.644218 0.307424 0.306120 -0.786548 0.395420 0.363278 -1.00000 -1.7618 -2.9597 -1.1256 3.6236 -122.6343 -108.2965 -98.5608 1.3158 21.4020 -5.8097 -12.8038 1.5341 11.2697 1.3158 21.4020 -5.8097 -96.8769 -68.2037 -24.7130 18.9244 6.9742 -33.9373 1.0265 -12.2370 3.0594 24.2126 -3434.9126 -1559.5494 -751.4230 17.2069 343.4011 23.1011 -117.2195 49.3885 18.1929 -939.5835 -573.7073 -350.2855 42.5729 95.3184 15.6192 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF74 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.591862 RMSD=1.101e-09 Dipole=-0.8761657,-0.9295797,-0.6329726 Quadrupole=10.5445178,1.4740915,-12.0186094,-9.795622,10.3971277,4.5720397 PG=C01 [X(B1F3H17O9)] 0 -0.7733799702 -0.2908833745 -0.7096685049 0 -0.0909457369 0.3159113379 -1.8355286756 0 -1.7492899772 0.6234657614 -0.2626265163 0 -1.4436127418 -1.4520346332 -1.2246793666 0 0.1211818832 -0.6096729339 0.3593408635 0 0.844699453 -1.2215240549 0.1015872575 0 0.5939182249 2.0751146023 -1.207523421 0 3.0559171281 0.4390163328 -1.9967330622 0 2.0504444961 -3.0139866725 -0.7408008417 0 -1.780411212 1.4967397129 3.0893257801 0 -1.7584371672 0.525351325 2.9278604318 0 3.6389009551 1.9708387355 -1.2152777494 0 2.7432976838 2.3119780104 -0.9863193698 0 -2.3712070843 1.8423089193 2.4086330635 0 4.0473205821 1.7548286022 -0.3678996828 0 2.6160462067 -0.3410627657 -2.4002993695 0 1.6705178309 -0.1263651806 -2.3455323114 0 1.039597969 2.7748071388 -0.7049452932 0 0.9089574388 2.5033200687 0.2304903097 0 2.2967203416 -2.1630656514 -0.3576895629 0 2.5137290329 -1.5864564716 -1.1263117535 0 0.7733671546 1.6452692124 1.8274501908 0 -0.0710770219 1.754442497 2.3083993647 0 0.6406809448 0.800894401 1.3445794434 0 -3.3708366901 -2.2679430719 0.7076901324 0 -4.1369131134 -1.6890207337 0.6082707779 0 -2.7779729332 -2.019244223 -0.0221051024 0 -1.4809551621 -1.2127856651 2.5604850014 0 -2.2395909751 -1.5836021348 2.0684359943 0 -0.8218693973 -1.0560813494 1.851347062 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:-.7734,-.2909,-.7097;-.0909,.3159,-1.8355;-1.7493,.6235,-.2626;-1.4436,-1.452,-1.2247;.1212,-.6097,.3593;.8447,-1.2215,.1016;.5939,2.0751,-1.2075;3.0559,.439,-1.9967;2.0504,-3.014,-.7408;-1.7804,1.4967,3.0893;-1.7584,.5254,2.9279;3.6389,1.9708,-1.2153;2.7433,2.312,-.9863;-2.3712,1.8423,2.4086;4.0473,1.7548,-.3679;2.616,-.3411,-2.4003;1.6705,-.1264,-2.3455;1.0396,2.7748,-.7049;.909,2.5033,.2305;2.2967,-2.1631,-.3577;2.5137,-1.5865,-1.1263;.7734,1.6453,1.8275;-.0711,1.7544,2.3084;.6407,.8009,1.3446;-3.3708,-2.2679,.7077;-4.1369,-1.689,.6083;-2.778,-2.0192,-.0221;-1.481,-1.2128,2.5605;-2.2396,-1.5836,2.0684;-.8219,-1.0561,1.8513; 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/ CONF74 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 1054.7422820601 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) -0.0320875110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.449647 0.000000 1.410064 2.306234 0.000000 1.436217 2.308350 2.307961 0.000000 1.429912 2.391476 2.325111 2.380604 0.000000 2.035291 2.644155 3.203969 2.654899 0.981976 0.000000 2.777645 1.989529 2.913887 4.073403 3.144301 3.555909 0.000000 4.105217 3.153393 5.111865 4.941448 3.906854 3.471286 3.059593 0.000000 3.923040 4.107579 5.281827 3.857754 3.273086 2.318698 5.313967 3.809406 0.000000 4.317646 5.338805 3.463980 5.236348 3.937747 4.817338 4.943164 7.097665 7.049254 0.000000 3.855930 5.051165 3.192008 4.610071 3.379133 4.220866 5.003673 6.887458 6.363456 0.984962 0.000000 4.983899 4.127378 5.635207 6.127650 4.638191 4.442170 3.046778 1.815770 5.253266 6.937098 6.956025 0.000000 4.383885 3.569086 4.853674 5.635142 4.149980 4.156182 2.173676 2.150965 5.376451 6.143243 6.227235 0.985344 0.000000 4.102117 5.053948 3.001331 4.991402 4.052631 5.005156 4.682174 7.129527 7.283786 0.965298 1.542550 7.019305 6.156659 0.000000 5.247942 4.620570 5.906925 6.416260 4.640508 4.397258 3.568408 2.316752 5.183451 6.780964 6.788260 0.965151 1.547040 6.993875 0.000000 3.788002 2.842250 4.955413 4.370031 3.729895 3.189407 3.368921 0.982281 3.196617 7.269274 6.948098 2.792024 3.009013 7.263996 3.251454 0.000000 2.945463 1.886390 4.073798 3.565322 3.154420 2.805306 2.701970 1.536440 3.325337 6.639357 6.323855 3.090351 2.990624 6.543188 3.619270 0.971143 0.000000 3.561653 2.933005 3.549903 4.929772 3.664819 4.081561 0.969941 3.345172 5.876498 4.897183 5.107478 2.768245 1.787729 4.711424 3.193799 3.881760 3.392106 0.000000 3.394367 3.170646 3.292916 4.826690 3.213708 3.727628 1.533132 3.719047 5.717261 4.052018 4.278219 3.134705 2.209534 3.992583 3.281407 4.233878 3.759137 0.982757 0.000000 3.613097 3.745702 4.913654 3.904783 2.767694 1.790475 4.645850 3.167598 0.965139 6.472951 5.870837 4.430132 4.540994 6.744265 4.291224 2.755707 2.914069 5.107204 4.903774 0.000000 3.557694 3.302472 4.878836 3.960846 2.980864 2.103942 4.135139 2.270273 1.549546 6.761460 6.256792 3.732061 3.907696 6.936488 3.753835 1.784522 2.080714 4.622903 4.598095 0.985064 0.000000 3.546560 3.991446 3.431662 4.880962 2.768656 3.346968 3.070510 4.614050 5.471335 2.852398 2.979119 4.192311 3.498918 3.203895 3.943391 5.021439 4.621401 2.785635 1.817943 4.647457 4.711435 0.000000 3.712859 4.386560 3.271954 4.964675 3.069989 3.816418 3.592598 5.481113 6.044534 1.896861 2.177517 5.121237 4.368835 2.303989 4.911596 5.812368 5.313160 3.369716 2.416400 5.297298 5.444269 0.977915 0.000000 2.722404 3.299026 2.885577 4.002632 1.797296 2.382610 2.852903 4.138682 4.570510 3.064315 2.887641 4.112294 3.483886 3.359795 3.930365 4.385231 3.941738 2.873329 2.052174 3.798058 3.913190 0.981702 1.531275 0.000000 3.558715 4.888962 3.454153 2.848500 3.881417 4.385556 6.184616 7.479619 5.660830 4.730167 3.915544 8.414363 7.824831 4.559237 8.506976 7.015357 6.270867 6.846664 6.427232 5.767776 6.201298 5.808745 5.443369 5.090743 0.000000 3.873643 5.134370 3.436102 3.266456 4.399810 5.029090 6.312415 7.940491 6.469847 4.675233 3.992629 8.785396 8.117143 4.339275 8.932787 7.514715 6.700231 6.960357 6.571092 6.522993 6.873888 6.059269 5.592754 5.437576 0.965354 0.000000 2.734660 3.995194 2.846042 1.883727 3.246150 3.711524 5.434946 6.631476 4.981932 4.799820 4.026998 7.649882 7.083334 4.580998 7.806909 6.129237 5.363802 6.166283 5.840449 5.087810 5.422978 5.427848 5.196080 4.637694 0.972594 1.533995 0.000000 3.470514 4.857363 3.378429 3.792902 2.788481 3.384512 5.414174 6.639269 5.158837 2.776846 1.798077 7.113703 6.545845 3.185783 6.924161 6.492665 5.931366 5.737344 4.994997 4.867197 5.448817 3.713191 3.294806 3.167755 2.849186 3.330473 3.000400 0.000000 3.396875 4.844148 3.247368 3.390501 3.072913 3.675927 5.669823 6.975600 5.323741 3.277433 2.327618 7.614033 7.023977 3.445276 7.523703 6.714962 6.074175 6.118861 5.476708 5.176870 5.727170 4.422850 3.987804 3.808643 1.897279 2.396461 2.202272 0.977315 0.000000 2.673327 4.001208 2.854798 3.163113 1.820634 2.422082 4.600601 5.663944 4.336221 2.994710 2.130016 6.202008 5.666268 3.333419 6.044442 5.514255 4.968920 4.967434 4.276947 3.978801 4.502662 3.137299 2.944763 2.417483 3.045291 3.596577 2.874691 0.980728 1.528182 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:-.4074,-.7352,-.7556;.8711,-.8544,-1.4285;-1.1679,.2229,-1.4571;-1.0524,-2.0113,-.89;-.2663,-.3392,.6111;.2813,-.9533,1.1471;1.6465,.976,-1.5097;3.5965,-.6986,.15;1.1685,-2.8452,2.1521;-2.5415,2.8613,.318;-2.7259,1.9759,.7082;4.1487,1.0294,.2279;3.394,1.3976,-.2876;-2.6079,2.7247,-.6353;4.0214,1.3591,1.126;3.1993,-1.5885,.0272;2.4498,-1.4261,-.5686;1.9782,1.8574,-1.2777;1.3453,2.1671,-.5926;1.4351,-1.9182,2.1184;2.148,-1.8787,1.4397;.2238,2.3774,.8227;-.6754,2.7034,.619;.101,1.4038,.8498;-3.8096,-1.658,-.2676;-4.2316,-1.2781,-1.0483;-2.8975,-1.8463,-.5479;-2.8205,.3577,1.4864;-3.3224,-.2637,.9233;-1.8898,.1092,1.3026; 0.5871870 0.3490455 0.2863520 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= 3.86D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59836151849 -1012.63700125938 -0.038639740892 -1012.63718474516 -0.000183485776 -1012.63734478338 -0.000160038222 -1012.63735558746 -0.000010804076 -1012.63735663058 -0.000001043125 -1012.63735665990 -0.000000029320 -1012.63735667441 -0.000000014506 -1012.63735667442 -0.000000000012 -1012.63735667 9 1.009172422870e+03 -4.527187257218e+03 1.450656097433e+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. PT2876.900S Tue Aug 1 19:25:55 2023 -24.64199 -24.63770 -24.63241 -19.12748 -19.12170 -19.12080 -19.11861 -19.11781 -19.11623 -19.11113 -19.10925 -19.10354 -6.83859 -1.18856 -1.14718 -1.14413 -1.01816 -1.01618 -1.01227 -1.01081 -1.00376 -0.99703 -0.99463 -0.99289 -0.98190 -0.56590 -0.53859 -0.53061 -0.52934 -0.52743 -0.52525 -0.52375 -0.52086 -0.51232 -0.50648 -0.49229 -0.48416 -0.43855 -0.42108 -0.41996 -0.41256 -0.40931 -0.40350 -0.39996 -0.39928 -0.39641 -0.39333 -0.38771 -0.37576 -0.37254 -0.36605 -0.34980 -0.32425 -0.32253 -0.32115 -0.31830 -0.31705 -0.31495 -0.31411 -0.31290 -0.30862 -0.00424 0.01642 0.02463 0.03135 0.05540 0.07593 0.07993 0.08231 0.09558 0.10296 0.11400 0.12388 0.12476 0.13034 0.13261 0.14602 0.14956 0.15264 0.15641 0.15861 0.16381 0.16650 0.17081 0.17640 0.18030 0.18779 0.18868 0.19366 0.20028 0.21091 0.21308 0.21816 0.22269 0.22568 0.23085 0.23597 0.24354 0.24575 0.24762 0.25613 0.25906 0.26285 0.26508 0.27072 0.27561 0.27685 0.27989 0.28323 0.28680 0.29018 0.29254 0.29911 0.30241 0.31197 0.31978 0.33310 0.34059 0.34670 0.36120 0.37494 0.38547 0.38934 0.40096 0.40817 0.41377 0.43207 0.43685 0.45286 0.46639 0.47634 0.48694 0.48843 0.49224 0.50379 0.51243 0.51521 0.52417 0.52740 0.53226 0.54182 0.54619 0.55653 0.55990 0.56473 0.57257 0.58395 0.59084 0.59445 0.60685 0.61700 0.61753 0.62114 0.62556 0.63304 0.64597 0.65399 0.66263 0.67779 0.68548 0.69273 0.70965 0.71571 0.72443 0.73063 0.74145 0.74529 0.74783 0.76965 0.77624 0.78404 0.78743 0.79082 0.80040 0.80287 0.81412 0.82775 0.83433 0.83674 0.84476 0.86189 0.87029 0.87843 0.88118 0.89212 0.89414 0.89700 0.90841 0.91044 0.92054 0.92668 0.93943 0.94168 0.95030 0.96333 0.97658 0.97972 0.98615 0.99332 1.00330 1.00507 1.01263 1.01570 1.02266 1.03336 1.04076 1.04174 1.04941 1.05312 1.06175 1.07000 1.07385 1.07786 1.08197 1.09373 1.09660 1.10223 1.10581 1.11423 1.12655 1.13846 1.15675 1.15718 1.16200 1.17170 1.17191 1.18233 1.19260 1.19728 1.20853 1.21335 1.22174 1.22634 1.23456 1.23935 1.25157 1.26057 1.26668 1.27764 1.28036 1.29500 1.29708 1.31124 1.31559 1.32436 1.33117 1.34042 1.34663 1.35809 1.36501 1.36929 1.37705 1.38968 1.40050 1.40159 1.41362 1.42008 1.43761 1.44828 1.45450 1.46836 1.47472 1.47780 1.48335 1.49420 1.50216 1.51040 1.52501 1.53052 1.53556 1.55058 1.56091 1.57442 1.58526 1.60100 1.60764 1.62072 1.62634 1.64390 1.65228 1.66096 1.66971 1.67156 1.69894 1.70242 1.70969 1.72253 1.74075 1.74772 1.76224 1.78608 1.80539 1.81439 1.83934 1.84388 1.85901 1.87835 1.89653 1.92029 1.95278 1.97487 1.99830 2.01095 2.02137 2.03380 2.07702 2.10474 2.12817 2.15093 2.17630 2.19140 2.19888 2.21253 2.23903 2.24916 2.25331 2.26431 2.27972 2.29133 2.32119 2.33389 2.34813 2.37277 2.44900 2.54025 2.60218 2.61040 2.68878 2.70851 2.71732 2.72773 2.73591 2.74998 2.75348 2.77202 2.79011 2.79410 2.80381 2.81069 2.83280 2.85755 2.86952 2.88390 2.89639 2.91033 2.92217 2.93877 3.07100 3.11432 3.13383 3.13522 3.14948 3.16504 3.18990 3.20175 3.21142 3.24010 3.24204 3.26225 3.27185 3.28092 3.30235 3.32813 3.33349 3.34048 3.34661 3.36321 3.37145 3.37481 3.37839 3.38852 3.40869 3.42477 3.43163 3.45246 3.45379 3.45873 3.47212 3.49207 3.49682 3.50211 3.50622 3.54073 3.54730 3.56572 3.57451 3.57885 3.58649 3.60922 3.62142 3.63545 3.66493 3.67289 3.72620 3.77213 3.82120 3.82400 3.84069 3.87601 3.92082 3.94034 3.97178 4.00354 4.02463 4.04194 4.04762 4.05738 4.06269 4.10609 4.12487 4.13000 4.15552 4.15939 4.16675 4.19497 4.20693 4.21529 4.22665 4.24436 4.28084 4.29813 4.32323 4.33413 4.34251 4.34360 4.36530 4.37456 4.39537 4.39964 4.41855 4.63455 4.64966 4.65836 4.66433 4.67803 4.70227 4.71081 4.72861 4.73597 4.74975 4.75824 4.76669 4.77602 4.78884 4.79671 4.81005 4.82433 4.85580 4.86056 4.86870 4.88789 4.89847 4.90318 4.90647 4.92295 4.92746 4.94649 4.95436 4.99239 5.01073 5.01270 5.01678 5.02098 5.02662 5.03101 5.03451 5.03940 5.05160 5.05554 5.07254 5.10449 5.12962 5.15544 5.17000 5.17392 5.18670 5.19932 5.20797 5.21856 5.22513 5.23112 5.25352 5.26570 5.27156 5.28896 5.29271 5.30477 5.31146 5.31688 5.32898 5.33629 5.34933 5.35117 5.36108 5.38297 5.39125 5.39490 5.40339 5.41504 5.41837 5.43560 5.44078 5.44696 5.45481 5.46674 5.46922 5.49543 5.51339 5.53310 5.55152 5.57274 5.58877 5.59097 5.59539 5.59955 5.60781 5.61466 5.61898 5.62360 5.62576 5.65199 5.66017 5.67313 5.69694 5.71071 5.71234 5.74818 5.75683 5.76620 5.80451 5.83084 5.83343 5.85895 5.86253 5.90284 5.92376 5.93934 5.98109 6.02626 6.13005 6.47357 6.50630 6.52559 6.54129 6.59356 6.63129 6.66084 6.66221 6.66620 6.70172 6.71119 6.72510 6.75011 6.76505 6.81045 6.87035 6.87501 6.91138 6.94498 6.95651 6.96172 6.96696 6.98419 6.99417 7.00262 7.01498 7.02238 7.03731 7.05155 7.06218 7.07351 7.08110 7.09544 7.11555 7.12502 7.13802 7.15545 7.16736 7.25217 7.31948 7.39112 7.41478 7.44615 7.46178 7.66376 8.06828 8.08444 14.36258 14.36700 14.37001 14.37285 14.37683 14.38094 14.38290 14.38761 14.38839 14.39295 14.39966 14.40229 14.40754 14.40889 14.41727 14.43097 14.44515 14.45469 14.45793 14.46123 14.46618 14.48315 14.48821 14.51341 14.53850 14.57044 14.63404 14.67593 14.67868 14.67979 14.68590 14.68768 14.69535 14.69634 14.69867 14.72117 15.00904 15.06822 15.07065 15.08003 15.08616 15.08995 15.09330 15.09946 15.10383 16.07355 19.35311 19.37055 19.38426 19.39733 19.40892 19.42057 19.42406 19.44190 19.47281 19.48616 19.52648 19.57981 19.59933 19.62841 19.65700 50.00800 50.01979 50.02300 50.03666 50.05647 50.06048 50.06833 50.07834 50.23521 67.01446 67.06820 67.08551 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 1.202201 -0.446715 -0.495432 -0.518559 -1.091524 0.527238 0.309805 0.457017 0.285135 -0.756078 0.476984 -0.779207 0.479920 0.280982 0.284021 -0.826792 0.351476 -0.734982 0.407795 -0.792565 0.476825 -0.916328 0.415010 0.462982 -0.670281 0.283705 0.358419 -0.881721 0.407715 0.442954 -1.00000 -1.5836 -2.7982 -0.9196 3.3441 -120.3856 -106.7194 -97.5305 1.2249 20.3742 -5.7012 -12.1737 1.4924 10.6813 1.2249 20.3742 -5.7012 -91.8826 -64.2188 -23.2341 18.0650 6.2768 -31.8576 1.2454 -11.4595 3.5462 23.3567 -3370.3506 -1537.8425 -743.0866 19.1753 328.4583 18.0432 -113.0668 47.1576 16.9960 -925.0183 -569.0460 -347.4297 40.1465 89.2900 15.3603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF74water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6373567 RMSD=8.151e-09 Dipole=-0.7699809,-0.8979829,-0.5760055 Quadrupole=10.0269585,1.5051565,-11.532115,-9.3806765,9.8272716,4.3459268 PG=C01 [X(B1F3H17O9)] 0 -0.7733799702 -0.2908833745 -0.7096685049 0 -0.0909457369 0.3159113379 -1.8355286756 0 -1.7492899772 0.6234657614 -0.2626265163 0 -1.4436127418 -1.4520346332 -1.2246793666 0 0.1211818832 -0.6096729339 0.3593408635 0 0.844699453 -1.2215240549 0.1015872575 0 0.5939182249 2.0751146023 -1.207523421 0 3.0559171281 0.4390163328 -1.9967330622 0 2.0504444961 -3.0139866725 -0.7408008417 0 -1.780411212 1.4967397129 3.0893257801 0 -1.7584371672 0.525351325 2.9278604318 0 3.6389009551 1.9708387355 -1.2152777494 0 2.7432976838 2.3119780104 -0.9863193698 0 -2.3712070843 1.8423089193 2.4086330635 0 4.0473205821 1.7548286022 -0.3678996828 0 2.6160462067 -0.3410627657 -2.4002993695 0 1.6705178309 -0.1263651806 -2.3455323114 0 1.039597969 2.7748071388 -0.7049452932 0 0.9089574388 2.5033200687 0.2304903097 0 2.2967203416 -2.1630656514 -0.3576895629 0 2.5137290329 -1.5864564716 -1.1263117535 0 0.7733671546 1.6452692124 1.8274501908 0 -0.0710770219 1.754442497 2.3083993647 0 0.6406809448 0.800894401 1.3445794434 0 -3.3708366901 -2.2679430719 0.7076901324 0 -4.1369131134 -1.6890207337 0.6082707779 0 -2.7779729332 -2.019244223 -0.0221051024 0 -1.4809551621 -1.2127856651 2.5604850014 0 -2.2395909751 -1.5836021348 2.0684359943 0 -0.8218693973 -1.0560813494 1.851347062