Gaussian 16 GINC-CIBELES24 LAMSABHI Optimization acidity/ CONF88 water EM64L-G16RevC.01 31-Jul-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:-1.6508,-1.1047,.978;-2.9417,-1.1388,.4191;-1.7638,-1.3156,2.3614;-.9046,-2.1735,.4225;-.9574,.1271,.6733;-1.3146,.9321,1.1082;.7932,.4805,1.2523;.5579,3.6397,-.3998;2.8976,-.0637,-1.5137;-.6683,1.0308,-1.8375;-1.5535,1.0682,-2.2158;2.5728,1.652,-.8994;2.2745,1.3462,-.0122;-.8007,.6762,-.9242;1.7545,1.8175,-1.3778;-.3751,3.6154,-.6365;-.4628,2.7931,-1.152;1.7308,.6128,1.48;2.113,-.2782,1.3458;2.963,-1.0107,-1.7453;2.0642,-1.2375,-2.0585;.3204,-1.5757,-2.4253;-.0153,-.6636,-2.3591;.0372,-1.9756,-1.5953;-1.5424,2.6042,1.6675;-1.148,3.0378,.8813;-.8667,2.6913,2.3461;2.5619,-1.9529,.7899;2.7622,-1.6679,-.1311;1.6613,-2.289,.7363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228486/Gau-7507.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228486/" 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/ CONF88 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 10 12 12 13 16 16 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 7 14 25 18 16 12 20 11 14 17 23 13 15 18 17 26 19 28 21 29 22 23 24 26 27 29 30 1.4072 1.4039 1.4169 1.4461 0.9822 1.8775 1.6965 1.7778 0.9738 0.9628 1.8511 0.9771 0.9634 0.9886 1.902 1.8893 0.9847 0.9622 1.7493 0.9745 1.7986 0.9788 1.8208 0.9785 1.7544 1.8138 0.9742 0.9639 0.9806 0.9616 0.9846 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 6 7 5 11 11 11 14 14 17 9 9 13 8 8 17 7 7 13 9 9 21 21 21 23 6 6 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 7 14 7 14 14 25 14 17 23 17 23 23 13 15 15 17 26 26 13 19 19 21 29 29 23 24 24 26 27 27 29 30 30 108.2945 108.0083 112.135 108.389 111.9729 107.9045 115.5016 122.851 121.2266 92.7626 100.6789 98.2423 163.087 104.688 101.815 104.1223 90.7962 88.8344 153.2691 93.6824 98.2595 104.102 103.8078 102.5382 97.8599 99.0198 102.7236 98.2396 103.8275 97.8943 95.8857 98.2198 100.7004 103.2175 96.4414 102.5447 104.0613 93.986 96.1669 103.8434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 12 12 5 10 18 20 10 16 20 5 12 12 5 10 18 20 10 16 20 7 9 13 14 17 19 21 23 26 29 7 9 13 14 17 19 21 23 26 29 18 20 18 10 16 28 22 22 25 28 18 20 18 10 16 28 22 22 25 28 8 1 8 8 6 1 7 1 4 2 8 1 8 8 6 1 7 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.7918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6018 184.4139 176.9904 169.3337 170.8999 172.3937 168.84 172.486 174.2808 185.4546 181.9069 174.6622 178.6634 178.0835 171.0558 180.8048 184.9308 179.6881 184.3331 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 4 4 4 1 7 14 1 1 1 6 6 6 7 7 7 1 1 6 6 14 14 5 5 11 11 14 14 23 23 11 11 14 14 17 17 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 29 29 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 25 25 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 20 20 20 20 25 25 25 25 28 28 28 28 22 22 22 22 28 28 28 28 6 7 14 6 7 14 6 7 14 25 25 25 11 17 23 11 17 23 11 17 23 13 19 13 19 13 19 26 27 8 26 8 26 8 26 21 24 21 24 21 24 7 19 7 19 21 29 21 29 6 27 6 27 29 30 29 30 23 24 23 24 19 30 19 30 68.965 -179.222 -52.9918 -53.0096 58.8034 -174.9664 -172.2086 -60.3956 65.8346 174.9909 46.3287 -52.5971 54.0754 156.1641 -50.5428 -75.1523 26.9364 -179.7706 -169.2821 -67.1934 86.0997 137.7927 38.0819 -97.9927 162.2966 3.3762 -96.3345 31.6263 -74.3717 -170.116 86.7349 85.466 -17.6831 3.622 -99.5271 165.0334 -93.4139 -91.1563 10.3964 -9.4063 92.1464 -88.0757 15.7862 10.2934 114.1552 86.1811 -10.5063 -18.1958 -114.8833 -88.2993 15.129 17.1203 120.5487 90.7941 -13.1623 -8.808 -112.7644 5.7364 -98.8458 104.2366 -0.3456 9.6139 105.9447 -94.851 1.4798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1054.5566624440 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= 1.45D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00209 0.00280 0.00358 0.00401 0.00437 0.00547 0.00632 0.00682 0.00716 0.00853 0.00970 0.01062 0.01240 0.01306 0.01919 0.02125 0.02295 0.02911 0.03207 0.03490 0.03820 0.03985 0.04215 0.04495 0.04607 0.04753 0.05153 0.05344 0.05420 0.05524 0.05548 0.05645 0.05816 0.05890 0.06070 0.06183 0.06237 0.06415 0.06625 0.06688 0.06962 0.07102 0.07400 0.07459 0.07731 0.07853 0.08162 0.08397 0.08486 0.08804 0.08919 0.09638 0.09906 0.10936 0.11402 0.11767 0.12390 0.17128 0.24194 0.24917 0.25215 0.29805 0.35810 0.38023 0.42032 0.44845 0.46397 0.48172 0.48658 0.49354 0.49600 0.50199 0.50306 0.50830 0.51577 0.52126 0.53743 0.54105 0.54708 0.54888 0.55023 0.55054 0.55838 -1.50599769e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.68361 2.68153 2.73176 2.71383 1.85400 3.42477 3.23436 3.42215 1.85511 1.82521 3.50876 1.85284 1.82482 1.87301 3.60518 3.62305 1.85898 1.83514 3.42150 1.84725 3.42790 1.84917 3.57531 1.85235 3.46568 3.49587 1.84560 1.83518 1.85805 1.82382 1.85627 1.83384 1.88986 1.87529 1.96765 1.87894 1.96459 1.88350 1.99430 2.03255 2.14872 1.78480 1.81072 1.62977 2.81345 1.85315 1.76208 1.78749 1.52181 1.52397 2.73321 1.66571 1.71005 1.79974 1.81737 1.86718 1.74580 1.70059 1.79117 1.70754 1.79263 1.70393 1.62944 1.69018 1.74312 1.79791 1.61985 1.92006 1.83626 1.64979 1.58674 1.81319 3.19965 2.93051 3.20927 3.00733 2.94900 2.91194 2.92156 2.86887 2.98164 3.01450 3.24732 3.08993 2.99994 3.04920 3.14057 2.96404 3.09276 3.20447 3.22908 3.22076 1.14364 -3.06292 -1.07716 -1.00047 1.07615 3.06191 -3.07135 -0.99473 0.99103 -3.08495 0.98635 -0.69996 1.27692 3.00929 -0.51968 -1.06334 0.66903 -2.85994 -2.85478 -1.12241 1.63181 2.20154 0.47622 -1.87529 2.68258 -0.04452 -1.76983 0.01560 -1.85720 -2.99452 1.39683 1.45183 -0.44001 0.26085 -1.63098 2.69638 -1.83651 -1.75919 -0.00889 -0.60210 1.14820 -1.64789 0.15565 0.06823 1.87177 1.62580 -0.01068 -0.18021 -1.81669 -1.33005 0.59325 0.53952 2.46281 1.68506 -0.12623 -0.01965 -1.83094 0.11485 -1.69432 1.81826 0.00909 0.07625 1.66517 -1.72048 -0.13156 -0.00001 -0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00005 -0.00009 -0.00007 0.00021 0.00002 0.00017 -0.00037 0.00016 -0.00001 0.00002 -0.00006 0.00000 0.00000 0.00003 -0.00004 0.00019 -0.00000 -0.00000 0.00016 0.00001 -0.00032 0.00001 -0.00011 0.00002 -0.00022 -0.00021 0.00001 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00006 0.00003 -0.00007 0.00013 -0.00006 -0.00008 -0.00017 -0.00037 0.00033 -0.00013 -0.00027 0.00066 0.00010 -0.00002 -0.00009 0.00016 0.00032 -0.00026 -0.00007 -0.00020 0.00002 0.00008 -0.00005 -0.00019 0.00022 -0.00030 0.00002 0.00002 0.00000 0.00020 -0.00021 -0.00017 0.00016 0.00007 -0.00004 -0.00037 0.00004 0.00008 -0.00022 0.00004 -0.00019 -0.00008 -0.00020 0.00006 -0.00067 0.00013 0.00007 0.00013 0.00011 0.00016 0.00035 0.00008 0.00020 -0.00010 -0.00034 -0.00004 0.00014 -0.00009 0.00017 0.00013 0.00037 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0.00003 0.00001 0.00006 0.00004 0.00011 -0.00001 0.00004 -0.00003 -0.00007 0.00007 -0.00002 0.00018 -0.00006 -0.00009 -0.00010 -0.00005 -0.00003 -0.00017 -0.00008 -0.00012 0.00009 0.00012 -0.00021 0.00022 0.00025 -0.00005 0.00001 -0.00005 -0.00023 -0.00014 0.00012 -0.00020 -0.00014 0.00010 -0.00007 -0.00008 -0.00004 -0.00006 -0.00022 0.00001 0.00001 -0.00012 -0.00013 -0.00013 -0.00026 -0.00005 -0.00005 -0.00018 0.00019 0.00030 0.00019 0.00008 0.00004 0.00006 -0.00002 -0.00006 -0.00004 -0.00013 -0.00017 -0.00016 0.00006 -0.00002 -0.00005 -0.00013 0.00017 0.00009 -0.00023 -0.00012 0.00018 0.00006 0.00029 0.00016 0.00059 0.00046 -0.00020 -0.00002 -0.00031 -0.00013 -0.00072 -0.00054 0.00009 0.00009 0.00004 0.00003 -0.00012 -0.00019 -0.00017 -0.00024 -0.00013 -0.00029 -0.00009 -0.00025 0.00006 0.00014 -0.00006 0.00002 0.00016 0.00020 0.00010 0.00015 0.00016 -0.00000 0.00020 0.00004 -0.00009 -0.00016 0.00015 0.00017 0.00004 0.00001 -0.00016 -0.00018 0.00001 0.00000 -0.00032 0.00002 0.00002 0.00005 -0.00025 0.00006 -0.00000 -0.00002 0.00005 0.00002 -0.00027 0.00002 0.00000 0.00002 -0.00035 -0.00005 0.00002 0.00003 0.00001 0.00001 0.00004 0.00001 0.00010 -0.00005 -0.00001 0.00004 -0.00001 -0.00008 -0.00024 -0.00050 0.00025 -0.00001 -0.00008 0.00069 0.00013 -0.00011 -0.00004 0.00019 0.00018 -0.00034 -0.00014 0.00001 -0.00005 0.00011 -0.00003 -0.00012 0.00026 -0.00019 0.00001 0.00006 -0.00003 0.00013 -0.00013 -0.00019 0.00034 0.00001 -0.00013 -0.00047 -0.00001 0.00005 -0.00038 -0.00004 -0.00031 0.00001 -0.00008 -0.00016 -0.00045 0.00037 0.00002 0.00014 0.00006 -0.00007 0.00020 0.00020 -0.00000 -0.00024 -0.00024 -0.00011 0.00006 -0.00012 0.00011 -0.00009 0.00038 -0.00023 0.00052 0.00026 -0.00035 0.00040 0.00026 -0.00034 0.00040 0.00041 0.00118 0.00048 -0.00027 -0.00026 -0.00033 -0.00015 -0.00014 -0.00021 -0.00028 -0.00028 -0.00034 0.00075 0.00074 0.00017 0.00016 0.00025 0.00025 -0.00067 -0.00053 -0.00012 0.00002 -0.00001 0.00014 0.00055 0.00069 -0.00026 0.00010 -0.00045 -0.00009 -0.00053 -0.00018 -0.00011 -0.00012 -0.00015 -0.00016 -0.00021 -0.00008 -0.00032 -0.00019 0.00036 -0.00018 0.00040 -0.00014 -0.00022 -0.00017 -0.00003 0.00001 0.00043 0.00042 0.00055 0.00053 0.00010 -0.00028 0.00014 -0.00024 2.68352 2.68137 2.73191 2.71400 1.85404 3.42478 3.23420 3.42196 1.85511 1.82522 3.50844 1.85287 1.82484 1.87307 3.60493 3.62310 1.85898 1.83512 3.42155 1.84727 3.42763 1.84919 3.57531 1.85237 3.46533 3.49583 1.84562 1.83521 1.85807 1.82382 1.85631 1.83385 1.88996 1.87524 1.96764 1.87898 1.96458 1.88342 1.99405 2.03206 2.14897 1.78479 1.81064 1.63046 2.81359 1.85303 1.76204 1.78768 1.52199 1.52363 2.73307 1.66572 1.71000 1.79985 1.81734 1.86706 1.74606 1.70040 1.79118 1.70760 1.79260 1.70406 1.62931 1.68999 1.74346 1.79792 1.61971 1.91958 1.83625 1.64984 1.58636 1.81315 3.19934 2.93052 3.20919 3.00717 2.94855 2.91231 2.92158 2.86901 2.98170 3.01444 3.24752 3.09012 2.99994 3.04895 3.14034 2.96394 3.09282 3.20434 3.22920 3.22067 1.14402 -3.06315 -1.07664 -1.00022 1.07580 3.06231 -3.07109 -0.99507 0.99143 -3.08454 0.98754 -0.69948 1.27664 3.00902 -0.52001 -1.06349 0.66888 -2.86015 -2.85506 -1.12269 1.63146 2.20229 0.47697 -1.87512 2.68274 -0.04427 -1.76959 0.01492 -1.85773 -2.99464 1.39685 1.45182 -0.43987 0.26140 -1.63029 2.69612 -1.83641 -1.75964 -0.00898 -0.60264 1.14802 -1.64801 0.15553 0.06808 1.87161 1.62560 -0.01076 -0.18052 -1.81688 -1.32969 0.59307 0.53992 2.46267 1.68485 -0.12640 -0.01969 -1.83093 0.11528 -1.69391 1.81881 0.00962 0.07635 1.66489 -1.72034 -0.13180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.001356 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.202113e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 10 12 12 13 16 16 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 7 14 25 18 16 12 20 11 14 17 23 13 15 18 17 26 19 28 21 29 22 23 24 26 27 29 30 1.4201 1.419 1.4456 1.4361 0.9811 1.8123 1.7115 1.8109 0.9817 0.9659 1.8568 0.9805 0.9657 0.9912 1.9078 1.9172 0.9837 0.9711 1.8106 0.9775 1.814 0.9785 1.892 0.9802 1.834 1.8499 0.9766 0.9711 0.9832 0.9651 0.9823 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 6 7 5 11 11 11 14 14 17 9 9 13 8 8 17 7 7 13 9 9 21 21 21 23 6 6 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 7 14 7 14 14 25 14 17 23 17 23 23 13 15 15 17 26 26 13 19 19 21 29 29 23 24 24 26 27 27 29 30 30 108.2808 107.4462 112.7379 107.6552 112.5625 107.9167 114.2648 116.4567 123.1128 102.2616 103.7463 93.3787 161.199 106.1774 100.9599 102.4157 87.1935 87.3168 156.6015 95.438 97.9785 103.1176 104.1277 106.9818 100.0269 97.4367 102.6262 97.8348 102.7101 97.6282 93.3601 96.8404 99.8735 103.0124 92.8104 110.0111 105.2101 94.5261 90.9138 103.8881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 12 12 5 10 18 20 10 16 20 5 12 12 5 10 18 20 10 16 7 9 13 14 17 19 21 23 26 29 7 9 13 14 17 19 21 23 26 18 20 18 10 16 28 22 22 25 28 18 20 18 10 16 28 22 22 25 8 1 8 8 6 1 7 1 4 2 8 1 8 8 6 1 7 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.906 183.8776 172.3073 168.9654 166.8416 167.3929 164.374 170.8355 172.7183 186.0579 177.0397 171.8838 174.7061 179.9415 169.8271 177.202 183.6025 185.0128 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 2 3 3 3 4 4 4 1 7 14 1 1 1 6 6 6 7 7 7 1 1 6 6 14 14 5 5 11 11 14 14 23 23 11 11 14 14 17 17 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 29 29 9 9 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 25 25 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 20 20 20 20 25 25 25 25 28 28 28 28 22 22 22 22 28 28 28 6 7 14 6 7 14 6 7 14 25 25 25 11 17 23 11 17 23 11 17 23 13 19 13 19 13 19 26 27 8 26 8 26 8 26 21 24 21 24 21 24 7 19 7 19 21 29 21 29 6 27 6 27 29 30 29 30 23 24 23 24 19 30 19 65.5258 -175.4925 -61.7167 -57.3229 61.6587 175.4345 -175.9755 -56.9939 56.7819 -176.7544 56.5137 -40.1047 73.1619 172.4195 -29.7756 -60.9251 38.3325 -163.8625 -163.5669 -64.3093 93.4957 126.1392 27.2857 -107.446 153.7005 -2.5505 -101.4041 0.8937 -106.4097 -171.5734 80.0324 83.1835 -25.2107 14.9459 -93.4483 154.491 -105.2241 -100.7942 -0.5093 -34.498 65.7869 -94.4173 8.9179 3.9092 107.2444 93.1517 -0.6118 -10.325 -104.0886 -76.2061 33.9907 30.912 141.1089 96.5469 -7.2325 -1.1259 -104.9054 6.5804 -97.0775 104.1788 0.521 4.369 95.4074 -98.5763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0330618270 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:-1.6508,-1.1048,.978;-2.9417,-1.1388,.4191;-1.7638,-1.3156,2.3614;-.9046,-2.1735,.4225;-.9574,.1271,.6733;-1.3145,.9321,1.1082;.7932,.4805,1.2523;.5579,3.6397,-.3998;2.8976,-.0637,-1.5137;-.6683,1.0308,-1.8375;-1.5535,1.0682,-2.2158;2.5728,1.652,-.8994;2.2745,1.3462,-.0122;-.8007,.6762,-.9242;1.7545,1.8175,-1.3778;-.3751,3.6154,-.6365;-.4629,2.7931,-1.152;1.7308,.6128,1.48;2.113,-.2782,1.3458;2.963,-1.0107,-1.7453;2.0642,-1.2375,-2.0585;.3204,-1.5757,-2.4253;-.0153,-.6636,-2.3591;.0372,-1.9756,-1.5953;-1.5424,2.6042,1.6675;-1.148,3.0378,.8813;-.8667,2.6913,2.3461;2.5619,-1.9529,.7899;2.7622,-1.6679,-.1311;1.6613,-2.289,.7363; 0.000000 1.407155 0.000000 1.403902 2.278433 0.000000 1.416861 2.284803 2.287673 0.000000 1.446055 2.367396 2.362463 2.314808 0.000000 2.068520 2.722345 2.612340 3.206682 0.982196 0.000000 2.926011 4.155279 3.315779 3.258071 1.877491 2.160426 0.000000 5.411716 5.979303 6.129408 6.050470 3.973186 3.620983 3.572889 0.000000 5.289605 6.244113 6.189654 4.759894 4.436265 5.060457 3.517869 4.519976 0.000000 3.667817 3.868833 4.933168 3.928167 2.684080 3.017394 3.462032 3.221294 3.744052 0.000000 3.864131 3.706836 5.164991 4.229636 3.096405 3.335363 4.228496 3.790532 4.646078 0.963393 0.000000 5.381762 6.319597 6.184321 5.336140 4.154692 4.434035 3.028107 2.874097 1.851090 3.430801 4.370340 0.000000 4.732360 5.793951 5.387633 4.762712 3.521546 3.782606 2.131322 2.890918 2.151833 3.477180 4.425635 0.984736 0.000000 2.740960 3.111682 3.961052 3.153558 1.696510 2.111967 2.704879 3.302012 3.817375 0.988594 1.545451 3.511924 3.276818 0.000000 5.068037 5.832892 6.014623 5.122451 3.797195 4.047596 3.103050 2.389261 2.205487 2.588406 3.493737 0.962227 1.535357 2.835012 0.000000 5.149145 5.504916 5.935513 5.908677 3.771300 3.335673 3.841856 0.962807 5.001525 2.865024 3.220371 3.551594 3.543897 2.983747 2.883859 0.000000 4.597950 4.906386 5.560354 5.228812 3.268594 3.049161 3.564620 1.524657 4.425418 1.901987 2.301313 3.252846 3.299356 2.155720 2.432923 0.974530 0.000000 3.825802 5.101531 4.087470 3.978306 2.848321 3.084476 0.973790 3.751191 3.283506 4.115281 4.965100 2.729599 1.749325 3.491793 3.101392 4.234296 4.061141 0.000000 3.870966 5.210520 4.139671 3.681105 3.169230 3.642712 1.525185 4.562444 2.972969 4.425189 5.285915 2.996417 2.123434 3.814940 3.455230 5.027928 4.723028 0.978806 0.000000 5.358397 6.290243 6.269008 4.583671 4.744905 5.496789 3.989658 5.405655 0.977067 4.166824 4.994208 2.820939 3.005361 4.205421 3.097478 5.811421 5.153347 3.815316 3.288466 0.000000 4.799903 5.586362 5.847648 3.980597 4.295951 5.113847 3.940651 5.367268 1.539221 3.558134 4.292855 3.154623 3.302562 3.627202 3.145245 5.614497 4.842836 4.006998 3.537269 0.978535 0.000000 3.961034 4.350042 5.227211 3.157176 3.759489 4.631201 4.239889 5.599969 3.123952 2.849008 3.247407 4.221374 4.263657 2.929370 3.829871 5.534514 4.617440 4.693626 4.372453 2.786633 1.813760 0.000000 3.742396 4.063004 5.075923 3.287479 3.272340 4.031956 3.873640 4.762980 3.091828 1.889310 2.320738 3.767114 3.845789 2.114431 3.201735 4.626723 3.688613 4.406413 4.290047 3.060671 2.178055 0.974152 0.000000 3.198352 3.692155 4.397082 2.235519 3.249165 4.194143 3.835735 5.764695 3.441446 3.097517 3.489985 4.480285 4.306430 2.860828 4.169386 5.687525 4.815216 4.361783 3.979947 3.084474 2.206336 0.963850 1.518997 0.000000 3.773994 4.186408 3.986847 4.978183 2.732447 1.777752 3.183925 3.123682 6.078716 3.940070 4.175962 4.942734 4.355765 3.314200 4.556491 2.773718 3.025013 3.835902 4.666207 6.709161 6.453594 6.139376 5.405870 5.840766 0.000000 4.174065 4.568918 4.639151 5.237069 2.924316 2.124421 3.231949 2.216683 5.632224 3.413227 3.692663 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3.761757 4.196593 4.619700 6.394782 5.822826 2.996437 2.149165 3.080086 3.013143 3.507498 3.877401 2.858694 5.922329 6.023947 5.812584 0.962815 1.533033 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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4.709141 4.172848 5.424642 3.241739 2.325311 3.567640 3.460918 6.908762 4.749982 4.994158 5.717218 5.048996 4.083786 5.416464 3.250594 3.683544 4.172405 4.967682 7.508485 7.285251 6.801126 6.159284 6.335580 0.965122 1.547951 0.000000 3.855501 5.101526 4.113902 2.886507 3.956491 4.797616 3.058820 5.780678 3.066096 4.959517 5.804617 4.032013 3.469289 4.476943 4.337968 6.206092 5.709017 2.843447 1.891972 2.809276 3.001382 3.880842 4.181151 3.362229 6.367553 6.242839 6.498236 0.000000 4.223285 5.374270 4.751195 3.170598 4.154293 5.039798 3.281466 5.636631 2.191379 4.581465 5.439022 3.461725 3.112444 4.283243 3.778178 6.049791 5.465744 3.045194 2.199496 1.833960 2.129547 3.340422 3.650722 3.049658 6.590443 6.344113 6.821736 0.982297 0.000000 2.984008 4.174861 3.327018 1.933006 3.305236 4.192315 2.839508 5.718995 3.392293 4.554006 5.314869 4.246449 3.676734 3.960269 4.341863 6.007357 5.457060 2.946482 2.140058 3.128881 3.009902 3.397464 3.726714 2.701058 5.878426 5.855522 6.079470 0.970426 1.537610 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1752,-1.7195,.0936;1.8594,-2.1913,1.2451;1.7375,-2.3486,-1.0472;-.2002,-2.1517,.1993;1.1816,-.287,-.0078;2.0708,.1034,-.1469;.2286,.4302,-1.3723;.9288,3.3607,-.7129;-3.1187,1.029,-.086;-.002,1.413,1.7153;.4828,1.4628,2.549;-1.8624,2.3745,-.3284;-1.333,1.8878,-.9997;.4669,.7364,1.1632;-1.3588,2.2379,.4906;1.4607,3.2762,.0889;.9043,2.7416,.689;-.3828,.7702,-2.061;-1.0469,.0547,-2.1296;-3.6135,.2034,.1012;-3.118,-.1786,.8558;-1.8517,-.7494,2.0776;-1.3185,.0688,2.0835;-1.3321,-1.3448,1.5131;3.3936,1.3209,-.3652;2.7761,2.0802,-.2715;3.6777,1.338,-1.2874;-2.2036,-1.3892,-1.7339;-2.776,-.8668,-1.1302;-1.5392,-1.7803,-1.1445; 0.4851997 0.4336243 0.3207822 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.46D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -1.97551650e-01 2.67490754e+00 1.04737406e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.007289347 0.007676848 -0.003818115 -0.010611675 0.000304119 -0.004247938 -0.001333051 -0.001302203 0.012012557 0.007032212 -0.006706959 -0.005317701 0.003117099 0.002308821 -0.000175949 -0.000914167 -0.002074934 0.000383525 -0.005789438 -0.001068176 -0.000993787 0.003552903 0.001112566 0.000633082 0.000411617 0.002866672 0.000375385 0.002944211 0.001523292 -0.001748372 -0.002130850 0.000358222 -0.001812952 0.003140855 0.000177029 -0.000723712 -0.000581621 -0.000322277 0.001807561 -0.000607668 -0.001784786 0.003210647 -0.003746893 0.001084764 -0.002144881 -0.002208117 0.001966882 0.000661307 -0.000197928 -0.004143945 -0.002580952 0.002401617 0.002369296 0.001705910 0.001038960 -0.001807114 0.000243264 0.002750782 -0.001553226 -0.000500419 -0.002059994 -0.000812803 -0.001183028 0.002109377 -0.001600261 -0.002848374 -0.001528411 0.004339817 0.000165772 -0.002178459 -0.002368147 0.004672140 -0.003332925 0.000146245 -0.000128271 0.000546784 0.001076389 -0.002319817 0.001988757 0.000099612 0.003912109 0.002106811 -0.000135592 0.001968970 0.000993042 0.000223415 -0.001755945 -0.004203177 -0.001953567 0.000547985 0.012012557 0.003135408 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59539844978 -1012.59539933144 -0.000000881656 -1012.59539933071 0.000000000729 -1012.59539934236 -0.000000011648 -1012.59539934255 -0.000000000186 -1012.59539934253 0.000000000020 -1012.59539934 6 1.009302631284e+03 -4.557723724263e+03 1.465039629753e+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) PT25878.900S Tue Aug 1 00:37:04 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.054817 -0.479646 -0.473096 -0.490921 -0.994055 0.431097 0.397036 0.304043 0.389824 -0.787738 0.329771 -0.708422 0.399973 0.436153 0.308730 -0.687334 0.384340 -0.813300 0.400519 -0.812917 0.404359 -0.676880 0.381291 0.303292 -0.723492 0.418910 0.309668 -0.730923 0.416742 0.308158 -1.00000 -24.64391 -24.63121 -24.63070 -19.13044 -19.12681 -19.12301 -19.11925 -19.11472 -19.11415 -19.11078 -19.10997 -19.10797 -6.84609 -1.18887 -1.14807 -1.14073 -1.02700 -1.01687 -1.01276 -1.00831 -1.00769 -1.00184 -0.99762 -0.99075 -0.98410 -0.57099 -0.54296 -0.53439 -0.52990 -0.52593 -0.52413 -0.51948 -0.51732 -0.51516 -0.51351 -0.48991 -0.48787 -0.43316 -0.42079 -0.41819 -0.41277 -0.41132 -0.40605 -0.40379 -0.39885 -0.39582 -0.39205 -0.38826 -0.37752 -0.37622 -0.36178 -0.34713 -0.32886 -0.32674 -0.32005 -0.31841 -0.31617 -0.31515 -0.31300 -0.31041 -0.30751 -0.00383 0.02459 0.02632 0.03158 0.06064 0.06668 0.07345 0.08133 0.09464 0.10834 0.11611 0.12615 0.12888 0.13134 0.13547 0.13913 0.14758 0.15789 0.16647 0.17018 0.17083 0.17898 0.18441 0.18934 0.19603 0.19641 0.20014 0.20635 0.21626 0.21739 0.22977 0.23475 0.23685 0.23853 0.24522 0.24730 0.25226 0.25442 0.25808 0.26574 0.26629 0.27039 0.27247 0.27414 0.27807 0.28050 0.28952 0.29364 0.29823 0.30630 0.30828 0.31504 0.33013 0.33483 0.34220 0.35359 0.35650 0.36566 0.38404 0.38972 0.40525 0.41190 0.43283 0.44818 0.45357 0.46433 0.47179 0.48814 0.49798 0.50569 0.51447 0.52409 0.53349 0.53830 0.54360 0.54984 0.56325 0.56919 0.57959 0.58245 0.59054 0.59710 0.61052 0.61366 0.62649 0.64206 0.65645 0.66723 0.67534 0.69211 0.71508 0.72549 0.76678 0.80065 0.95168 0.95805 0.97011 0.97950 0.98271 0.98794 0.98909 1.00503 1.01351 1.02300 1.03099 1.03293 1.03692 1.04781 1.05755 1.06875 1.07267 1.08382 1.08904 1.10795 1.11891 1.12063 1.13260 1.14038 1.14505 1.17343 1.20103 1.21058 1.22043 1.22595 1.26007 1.27211 1.28235 1.29772 1.30073 1.31857 1.32517 1.33187 1.34760 1.34895 1.36270 1.36598 1.38227 1.38412 1.38846 1.39451 1.40185 1.40955 1.41505 1.42278 1.43416 1.43705 1.45374 1.46058 1.47224 1.47443 1.48597 1.49522 1.50834 1.52489 1.52532 1.53699 1.54046 1.55780 1.55999 1.58412 1.59637 1.61295 1.62204 1.63845 1.64922 1.67306 1.68663 1.70629 1.71660 1.73584 1.74731 1.75316 1.77094 1.79195 1.80128 1.81517 1.84498 1.88977 2.01159 2.02584 2.03330 2.05903 2.08108 2.12956 2.16374 2.16735 2.22574 2.24532 2.28315 2.29992 2.30642 2.32132 2.33574 2.34857 2.38029 2.38414 2.40098 2.43242 2.44045 2.46984 2.51572 2.59585 2.61302 2.65055 2.67005 2.68001 2.69580 2.72425 2.73265 2.74142 2.76358 2.76582 2.78784 2.79378 2.80066 2.82997 2.87156 2.90499 3.08011 3.09366 3.10054 3.10435 3.11183 3.12114 3.12749 3.13031 3.13282 3.14279 3.14678 3.15145 3.15448 3.16367 3.16644 3.17657 3.19646 3.21452 3.24327 3.31512 3.32240 3.34042 3.34705 3.36640 3.37609 3.38098 3.40175 3.55992 3.67563 3.69417 3.70194 3.72294 3.74731 3.76405 3.78890 3.80587 3.81491 3.81860 3.82028 3.82875 3.85361 3.86675 3.90153 3.90716 3.91755 3.91988 3.92750 3.94006 3.94585 3.95090 3.95675 3.96748 3.97547 4.00937 4.11136 4.21832 4.24260 4.39259 4.65298 4.66004 5.02231 5.03044 5.03675 5.04447 5.05679 5.07785 5.10572 5.14081 5.16236 5.33815 5.36614 5.39789 5.40319 5.41689 5.43657 5.46962 5.51139 5.52705 5.63147 5.66246 5.67996 5.69741 5.71040 5.71815 5.73638 5.74799 5.77904 6.32677 6.33105 6.37269 6.39930 6.42853 6.47163 6.49477 6.59067 6.66107 14.57149 49.89045 49.91088 49.91849 49.91978 49.93504 49.94378 49.94809 49.97363 50.00506 66.84852 66.84864 66.87737 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 1.032773 -0.467868 -0.462152 -0.480909 -0.949916 0.432413 0.394126 0.301781 0.387613 -0.790746 0.347734 -0.721856 0.379114 0.429588 0.337066 -0.661833 0.364025 -0.800962 0.383961 -0.785370 0.376854 -0.690868 0.371622 0.308218 -0.733509 0.409526 0.316174 -0.752021 0.403787 0.321634 -1.00000 1.65019630e+00 2.64570568e+00 9.79748237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1944 6.7247 2.4903 8.3076 -130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821 -16.1099 -2.3523 18.4622 9.6169 -8.1236 0.6821 94.7315 -13.7553 33.7068 -13.5968 5.9079 -24.7595 40.1929 39.1611 0.1799 -7.1032 -2598.9297 -1960.8863 -858.4302 7.1131 -114.0449 30.7239 -49.0997 5.8081 50.0385 -766.7415 -495.5893 -426.0385 -49.2874 -59.2036 2.4000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5953993 4.927E-9 1.848E-5 -12.0588236,2.3014896,9.7573341,0.2445929,10.9867622,3.4046659 C01 [X(B1F3H17O9)] -1.0728939 2.982367 -0.7982472 -0.000059283 0.000078391 0.000038124 0.000013793 -0.000008892 -0.000016464 -0.000004554 -0.000011721 -0.000039457 0.000025269 -0.000052022 -0.000038453 -0.000005906 -0.000003546 -0.000028673 0.000012755 0.000011009 0.000027280 -0.000018621 -0.000021056 0.000009367 -0.000009749 0.000001403 0.000006996 -0.000000517 0.000020088 0.000005773 0.000025603 0.000025986 -0.000023901 0.000001133 0.000008317 -0.000001012 -0.000006421 -0.000012300 0.000020006 0.000002762 0.000012598 0.000010305 -0.000014991 -0.000015796 -0.000004240 0.000019725 -0.000001706 0.000007844 0.000005146 -0.000003222 0.000010247 0.000003308 -0.000008190 0.000006091 0.000006990 0.000002755 0.000008627 -0.000020237 -0.000004184 0.000007688 0.000011136 -0.000005652 0.000013305 0.000011404 0.000008598 -0.000001503 0.000020727 0.000000145 -0.000013484 0.000012458 0.000007540 0.000009664 -0.000011015 0.000004749 0.000002985 -0.000028595 0.000001762 -0.000020211 -0.000004920 -0.000009664 0.000007416 -0.000001838 -0.000018938 -0.000005307 0.000017321 -0.000021446 0.000013046 -0.000000591 0.000006285 -0.000003942 -0.000002290 0.000008710 -0.000008117 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3705,-1.0899,1.001;-2.6732,-1.354,.501;-1.3713,-1.3379,2.3982;-.4699,-2.0398,.3876;-.9084,.2304,.676;-1.4201,.9524,1.0997;.7926,.6314,1.1559;.7241,3.5263,.0937;2.8972,-.266,-1.6695;-.4286,1.1575,-1.8079;-1.2508,1.3195,-2.2877;2.4275,1.4834,-1.2613;2.2374,1.3097,-.3119;-.6908,.7755,-.9317;1.5449,1.4839,-1.6664;-.1564,3.5872,-.2986;-.1997,2.8237,-.9074;1.7474,.762,1.3428;2.1018,-.1487,1.2923;2.9471,-1.2334,-1.8215;2.0354,-1.4543,-2.1059;.2078,-1.5844,-2.361;.0202,-.626,-2.3497;-.0642,-1.871,-1.4739;-1.992,2.6089,1.556;-1.3388,3.0492,.9674;-1.7074,2.821,2.4535;2.3811,-1.9624,.8319;2.6523,-1.7671,-.0918;1.4241,-2.1096,.7675; Gaussian 16 GINC-CIBELES24 LAMSABHI Optimization acidity/ CONF88 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:-1.3705,-1.0899,1.001;-2.6732,-1.354,.501;-1.3713,-1.3379,2.3982;-.4699,-2.0398,.3876;-.9084,.2304,.676;-1.4201,.9524,1.0997;.7926,.6314,1.1559;.7241,3.5263,.0937;2.8972,-.266,-1.6695;-.4286,1.1575,-1.8079;-1.2508,1.3195,-2.2877;2.4275,1.4834,-1.2613;2.2374,1.3097,-.3119;-.6908,.7755,-.9317;1.5449,1.4839,-1.6664;-.1564,3.5872,-.2986;-.1997,2.8237,-.9074;1.7474,.762,1.3428;2.1018,-.1487,1.2923;2.9471,-1.2334,-1.8215;2.0354,-1.4543,-2.1059;.2078,-1.5844,-2.361;.0202,-.626,-2.3497;-.0642,-1.871,-1.4739;-1.992,2.6089,1.556;-1.3388,3.0492,.9674;-1.7074,2.821,2.4535;2.3811,-1.9624,.8319;2.6523,-1.7671,-.0918;1.4241,-2.1096,.7675; Optimization acidity/ CONF88 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/CONF88/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 5 6 7 8 9 9 10 10 10 10 12 12 13 16 16 18 19 20 20 21 22 22 25 25 28 28 2 3 4 5 6 7 14 25 18 16 12 20 11 14 17 23 13 15 18 17 26 19 28 21 29 22 23 24 26 27 29 30 1.4201 1.419 1.4456 1.4361 0.9811 1.8123 1.7115 1.8109 0.9817 0.9659 1.8568 0.9805 0.9657 0.9912 1.9078 1.9172 0.9837 0.9711 1.8106 0.9775 1.814 0.9785 1.892 0.9802 1.834 1.8499 0.9766 0.9711 0.9832 0.9651 0.9823 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 4 1 1 1 6 6 7 5 11 11 11 14 14 17 9 9 13 8 8 17 7 7 13 9 9 21 21 21 23 6 6 26 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 6 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 6 7 14 7 14 14 25 14 17 23 17 23 23 13 15 15 17 26 26 13 19 19 21 29 29 23 24 24 26 27 27 29 30 30 108.2808 107.4462 112.7379 107.6552 112.5625 107.9167 114.2648 116.4567 123.1128 102.2616 103.7463 93.3787 161.199 106.1774 100.9599 102.4157 87.1935 87.3168 156.6015 95.438 97.9785 103.1176 104.1277 106.9818 100.0269 97.4367 102.6262 97.8348 102.7101 97.6282 93.3601 96.8404 99.8735 103.0124 92.8104 110.0111 105.2101 94.5261 90.9138 103.8881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 5 12 12 5 10 18 20 10 16 20 5 12 12 5 10 18 20 10 16 20 7 9 13 14 17 19 21 23 26 29 7 9 13 14 17 19 21 23 26 29 18 20 18 10 16 28 22 22 25 28 18 20 18 10 16 28 22 22 25 28 8 1 8 8 6 1 7 1 4 2 8 1 8 8 6 1 7 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.3265 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.906 183.8776 172.3073 168.9654 166.8416 167.3929 164.374 170.8355 172.7183 186.0579 177.0397 171.8838 174.7061 179.9415 169.8271 177.202 183.6025 185.0128 184.536 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 2 3 3 3 4 4 4 1 7 14 1 1 1 6 6 6 7 7 7 1 1 6 6 14 14 5 5 11 11 14 14 23 23 11 11 14 14 17 17 9 9 15 15 13 13 15 15 8 8 17 17 7 7 13 13 9 9 29 29 9 9 21 21 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 10 10 10 10 10 10 10 10 10 18 18 18 18 18 18 25 25 16 16 16 16 16 16 22 22 22 22 22 22 18 18 18 18 20 20 20 20 25 25 25 25 28 28 28 28 22 22 22 22 28 28 28 28 6 7 14 6 7 14 6 7 14 25 25 25 11 17 23 11 17 23 11 17 23 13 19 13 19 13 19 26 27 8 26 8 26 8 26 21 24 21 24 21 24 7 19 7 19 21 29 21 29 6 27 6 27 29 30 29 30 23 24 23 24 19 30 19 30 65.5258 -175.4925 -61.7167 -57.3229 61.6587 175.4345 -175.9755 -56.9939 56.7819 -176.7544 56.5137 -40.1047 73.1619 172.4195 -29.7756 -60.9251 38.3325 -163.8625 -163.5669 -64.3093 93.4957 126.1392 27.2857 -107.446 153.7005 -2.5505 -101.4041 0.8937 -106.4097 -171.5734 80.0324 83.1835 -25.2107 14.9459 -93.4483 154.491 -105.2241 -100.7942 -0.5093 -34.498 65.7869 -94.4173 8.9179 3.9092 107.2444 93.1517 -0.6118 -10.325 -104.0886 -76.2061 33.9907 30.912 141.1089 96.5469 -7.2325 -1.1259 -104.9054 6.5804 -97.0775 104.1788 0.521 4.369 95.4074 -98.5763 -7.5379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00047 0.00086 0.00127 0.00181 0.00203 0.00242 0.00297 0.00312 0.00342 0.00371 0.00421 0.00431 0.00527 0.00552 0.00587 0.00632 0.00666 0.00738 0.00818 0.00836 0.00897 0.00930 0.00977 0.01020 0.01048 0.01159 0.01188 0.01218 0.01265 0.01319 0.01389 0.01464 0.01495 0.01556 0.01625 0.01748 0.01792 0.01880 0.02063 0.02130 0.02181 0.02335 0.02498 0.02798 0.02904 0.04018 0.04289 0.04937 0.05422 0.06103 0.06321 0.06655 0.06939 0.07057 0.07919 0.08164 0.08235 0.11248 0.16491 0.17711 0.19397 0.23305 0.25779 0.26700 0.36707 0.38736 0.40394 0.43584 0.43936 0.44487 0.44997 0.45257 0.46212 0.46441 0.47008 0.47876 0.48456 0.49409 0.49538 0.49985 0.52411 0.52498 0.52725 Angle between quadratic step and forces= 72.65 degrees. 1 2 3 0.00161710 0.00000426 0.00000000 0.00000345 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.68361 2.68153 2.73176 2.71383 1.85400 3.42477 3.23436 3.42215 1.85511 1.82521 3.50876 1.85284 1.82482 1.87301 3.60518 3.62305 1.85898 1.83514 3.42150 1.84725 3.42790 1.84917 3.57531 1.85235 3.46568 3.49587 1.84560 1.83518 1.85805 1.82382 1.85627 1.83384 1.88986 1.87529 1.96765 1.87894 1.96459 1.88350 1.99430 2.03255 2.14872 1.78480 1.81072 1.62977 2.81345 1.85315 1.76208 1.78749 1.52181 1.52397 2.73321 1.66571 1.71005 1.79974 1.81737 1.86718 1.74580 1.70059 1.79117 1.70754 1.79263 1.70393 1.62944 1.69018 1.74312 1.79791 1.61985 1.92006 1.83626 1.64979 1.58674 1.81319 3.19965 2.93051 3.20927 3.00733 2.94900 2.91194 2.92156 2.86887 2.98164 3.01450 3.24732 3.08993 2.99994 3.04920 3.14057 2.96404 3.09276 3.20447 3.22908 3.22076 1.14364 -3.06292 -1.07716 -1.00047 1.07615 3.06191 -3.07135 -0.99473 0.99103 -3.08495 0.98635 -0.69996 1.27692 3.00929 -0.51968 -1.06334 0.66903 -2.85994 -2.85478 -1.12241 1.63181 2.20154 0.47622 -1.87529 2.68258 -0.04452 -1.76983 0.01560 -1.85720 -2.99452 1.39683 1.45183 -0.44001 0.26085 -1.63098 2.69638 -1.83651 -1.75919 -0.00889 -0.60210 1.14820 -1.64789 0.15565 0.06823 1.87177 1.62580 -0.01068 -0.18021 -1.81669 -1.33005 0.59325 0.53952 2.46281 1.68506 -0.12623 -0.01965 -1.83094 0.11485 -1.69432 1.81826 0.00909 0.07625 1.66517 -1.72048 -0.13156 -0.00001 -0.00003 0.00006 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -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 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00013 0.00044 -0.00009 0.00011 -0.00083 0.00015 -0.00110 0.00008 -0.00002 -0.00121 0.00008 0.00001 0.00001 -0.00088 0.00046 -0.00002 -0.00002 0.00008 0.00003 -0.00026 -0.00005 0.00117 -0.00001 -0.00042 0.00021 -0.00002 0.00005 0.00002 0.00001 0.00004 0.00000 0.00009 -0.00010 0.00012 -0.00018 0.00007 -0.00002 -0.00018 -0.00286 0.00106 -0.00050 0.00063 0.00203 0.00120 -0.00002 0.00019 0.00041 -0.00007 -0.00059 -0.00057 0.00063 -0.00012 0.00020 0.00005 0.00002 0.00039 -0.00072 0.00008 0.00017 -0.00005 0.00014 -0.00020 -0.00018 0.00103 -0.00008 -0.00079 -0.00258 -0.00011 -0.00034 -0.00124 -0.00008 -0.00120 0.00013 0.00060 -0.00123 0.00047 0.00045 -0.00032 -0.00030 -0.00018 -0.00009 0.00000 0.00027 0.00014 -0.00071 0.00058 -0.00030 -0.00020 -0.00060 -0.00021 -0.00064 -0.00021 -0.00330 -0.00213 -0.00046 -0.00356 -0.00239 -0.00027 -0.00336 -0.00219 0.00277 0.00683 0.00466 0.00072 0.00062 0.00035 -0.00113 -0.00123 -0.00150 -0.00104 -0.00114 -0.00141 0.00242 0.00236 0.00001 -0.00006 0.00108 0.00101 -0.00485 -0.00400 0.00090 0.00066 0.00090 0.00066 0.00175 0.00151 -0.00084 0.00019 -0.00103 -0.00001 -0.00209 -0.00107 -0.00020 -0.00020 -0.00024 -0.00024 -0.00041 -0.00022 -0.00067 -0.00049 -0.00005 -0.00316 0.00014 -0.00298 -0.00039 -0.00030 0.00032 0.00041 0.00125 0.00128 0.00137 0.00140 -0.00016 -0.00143 -0.00009 -0.00136 -0.00011 -0.00013 0.00044 -0.00009 0.00011 -0.00083 0.00015 -0.00110 0.00008 -0.00002 -0.00121 0.00008 0.00001 0.00001 -0.00088 0.00046 -0.00002 -0.00002 0.00008 0.00003 -0.00026 -0.00005 0.00117 -0.00001 -0.00042 0.00021 -0.00002 0.00005 0.00002 0.00001 0.00004 0.00000 0.00009 -0.00010 0.00012 -0.00018 0.00007 -0.00002 -0.00018 -0.00286 0.00106 -0.00050 0.00063 0.00203 0.00120 -0.00002 0.00019 0.00041 -0.00007 -0.00059 -0.00057 0.00063 -0.00012 0.00020 0.00005 0.00002 0.00039 -0.00072 0.00008 0.00017 -0.00005 0.00014 -0.00020 -0.00018 0.00103 -0.00008 -0.00079 -0.00258 -0.00011 -0.00034 -0.00124 -0.00008 -0.00120 0.00013 0.00060 -0.00123 0.00047 0.00045 -0.00032 -0.00030 -0.00018 -0.00009 0.00000 0.00027 0.00015 -0.00071 0.00058 -0.00030 -0.00020 -0.00060 -0.00021 -0.00064 -0.00021 -0.00330 -0.00213 -0.00046 -0.00356 -0.00239 -0.00027 -0.00336 -0.00219 0.00277 0.00683 0.00466 0.00072 0.00062 0.00035 -0.00113 -0.00123 -0.00150 -0.00104 -0.00113 -0.00141 0.00242 0.00236 0.00001 -0.00005 0.00107 0.00101 -0.00485 -0.00400 0.00090 0.00066 0.00090 0.00066 0.00175 0.00151 -0.00083 0.00019 -0.00103 -0.00001 -0.00209 -0.00107 -0.00020 -0.00020 -0.00024 -0.00024 -0.00041 -0.00022 -0.00067 -0.00049 -0.00005 -0.00316 0.00013 -0.00298 -0.00039 -0.00030 0.00032 0.00041 0.00125 0.00128 0.00137 0.00140 -0.00016 -0.00143 -0.00009 -0.00136 2.68350 2.68140 2.73220 2.71374 1.85411 3.42393 3.23451 3.42104 1.85519 1.82519 3.50755 1.85292 1.82483 1.87303 3.60430 3.62350 1.85896 1.83512 3.42158 1.84729 3.42764 1.84912 3.57648 1.85234 3.46526 3.49608 1.84558 1.83523 1.85807 1.82383 1.85631 1.83384 1.88994 1.87519 1.96777 1.87876 1.96465 1.88348 1.99411 2.02969 2.14979 1.78430 1.81134 1.63180 2.81465 1.85313 1.76227 1.78790 1.52174 1.52338 2.73264 1.66634 1.70993 1.79994 1.81742 1.86720 1.74619 1.69987 1.79125 1.70771 1.79258 1.70408 1.62924 1.69000 1.74415 1.79782 1.61905 1.91748 1.83616 1.64945 1.58550 1.81311 3.19846 2.93064 3.20987 3.00610 2.94947 2.91238 2.92124 2.86857 2.98146 3.01442 3.24732 3.09019 3.00008 3.04848 3.14115 2.96374 3.09256 3.20387 3.22887 3.22012 1.14343 -3.06622 -1.07929 -1.00094 1.07259 3.05952 -3.07162 -0.99809 0.98884 -3.08218 0.99318 -0.69530 1.27764 3.00991 -0.51933 -1.06448 0.66780 -2.86144 -2.85582 -1.12354 1.63040 2.20397 0.47858 -1.87528 2.68252 -0.04344 -1.76883 0.01075 -1.86120 -2.99362 1.39749 1.45273 -0.43935 0.26261 -1.62947 2.69554 -1.83632 -1.76022 -0.00890 -0.60419 1.14713 -1.64809 0.15545 0.06798 1.87152 1.62539 -0.01090 -0.18088 -1.81717 -1.33010 0.59009 0.53965 2.45984 1.68468 -0.12653 -0.01933 -1.83053 0.11610 -1.69304 1.81964 0.01050 0.07610 1.66375 -1.72057 -0.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000009 0.008787 0.001620 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.781652e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1070.8101038949 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) -0.0347019733 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.420107 0.000000 1.419005 2.300973 0.000000 1.445585 2.310276 2.312479 0.000000 1.436097 2.378153 2.374815 2.330104 0.000000 2.045225 2.692240 2.633204 3.219162 0.981095 0.000000 2.768738 4.047532 3.178656 3.052816 1.812309 2.236568 0.000000 5.149702 5.960265 5.775932 5.700288 3.723803 3.497796 3.084344 0.000000 5.101361 6.076491 5.992923 4.326153 4.497830 5.271813 3.635623 4.713036 0.000000 3.718631 4.083768 4.980686 3.878771 2.694404 3.078900 3.248471 3.249024 3.620249 0.000000 4.078614 4.116756 5.388300 4.364855 3.176006 3.411439 4.062947 3.800173 4.483512 0.965651 0.000000 5.115164 6.097010 5.981862 4.850459 4.056043 4.545390 3.040061 2.985167 1.856757 2.926105 3.822324 0.000000 4.527554 5.645331 5.232310 4.363281 3.469389 3.936666 2.168412 2.714297 2.182080 3.060784 4.008868 0.983731 0.000000 2.770791 3.243084 4.002251 3.116955 1.711550 2.165637 2.565052 3.258860 3.808209 0.991157 1.564672 3.214539 3.040301 0.000000 4.715840 5.526622 5.743482 4.549196 3.616173 4.089601 3.042716 2.818271 2.211597 2.005271 2.868611 0.971114 1.531146 2.457572 0.000000 5.003843 5.602653 5.745038 5.677394 3.575409 3.239547 3.428276 0.965860 5.104059 2.873329 3.208904 3.468387 3.304108 2.931271 3.031337 0.000000 4.508765 5.055198 5.442286 5.040221 3.120028 3.003280 3.169896 1.532757 4.440506 1.907779 2.296215 2.970541 2.930193 2.106382 2.326931 0.977525 0.000000 3.642525 4.972738 3.905119 3.698562 2.789377 3.182553 0.981681 3.201334 3.384221 3.849515 4.741408 2.786501 1.810582 3.334464 3.101209 3.781615 3.620163 0.000000 3.609405 4.987933 3.834043 3.317918 3.095939 3.695046 1.530098 4.103646 3.068942 4.209538 5.119739 3.048048 2.172277 3.687655 3.424789 4.646227 4.355549 0.978541 0.000000 5.160308 6.082395 6.038618 4.148057 4.821292 5.690603 4.121175 5.591394 0.980482 4.136581 4.935244 2.822114 3.041364 4.249824 3.061703 5.932028 5.215141 3.928551 3.403864 0.000000 4.624536 5.383007 5.648563 3.582919 4.386741 5.292313 4.066245 5.600344 1.531369 3.602961 4.304198 3.081690 3.301375 3.712500 3.011156 5.786836 4.973276 4.109595 3.640954 0.980221 0.000000 3.746878 4.067446 5.020408 2.867356 3.709895 4.589342 4.197737 5.693127 3.073981 2.868615 3.250482 3.943075 4.085865 2.901643 3.418387 5.579658 4.659480 4.647037 4.358353 2.813911 1.849937 0.000000 3.657374 3.988789 4.998512 3.119562 3.278815 4.057578 3.803541 4.869007 2.978135 1.917233 2.324730 3.380690 3.579858 2.116662 2.691386 4.689333 3.745550 4.306332 4.221911 3.035524 2.192371 0.976650 0.000000 2.905507 3.312732 4.121391 1.912687 3.122653 4.053819 3.729916 5.675349 3.374036 3.068578 3.499950 4.183974 4.094460 2.773188 3.725854 5.584129 4.730718 4.260150 3.912758 3.097608 2.231924 0.971134 1.524486 0.000000 3.791485 4.157185 4.083148 5.029164 2.757854 1.810921 3.438683 3.218190 6.524798 3.983318 4.121371 5.360591 4.802507 3.353106 4.915114 2.786705 3.053924 4.176095 4.943004 7.110880 6.792571 6.145416 5.455986 5.741639 0.000000 4.139331 4.624554 4.614623 5.195115 2.866307 2.102570 3.228680 2.290586 5.990679 3.479935 3.687210 4.648092 4.177523 3.032592 4.207475 1.813966 2.205333 3.859708 4.708537 6.669903 6.411910 5.911121 5.133956 5.638568 0.983240 0.000000 4.185471 4.709141 4.172848 5.424642 3.241739 2.325311 3.567640 3.460918 6.908762 4.749982 4.994158 5.717218 5.048996 4.083786 5.416464 3.250594 3.683544 4.172405 4.967682 7.508485 7.285251 6.801126 6.159284 6.335580 0.965122 1.547951 0.000000 3.855501 5.101526 4.113902 2.886507 3.956491 4.797616 3.058820 5.780678 3.066096 4.959517 5.804617 4.032013 3.469289 4.476943 4.337968 6.206092 5.709017 2.843447 1.891972 2.809276 3.001382 3.880842 4.181151 3.362229 6.367553 6.242839 6.498236 0.000000 4.223285 5.374270 4.751195 3.170598 4.154293 5.039798 3.281466 5.636631 2.191379 4.581465 5.439022 3.461725 3.112444 4.283243 3.778178 6.049791 5.465744 3.045194 2.199496 1.833960 2.129547 3.340422 3.650722 3.049658 6.590443 6.344113 6.821736 0.982297 0.000000 2.984008 4.174861 3.327018 1.933006 3.305236 4.192315 2.839508 5.718995 3.392293 4.554006 5.314869 4.246449 3.676734 3.960269 4.341863 6.007357 5.457060 2.946482 2.140058 3.128881 3.009902 3.397464 3.726714 2.701058 5.878426 5.855522 6.079470 0.970426 1.537610 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1752,-1.7195,.0936;1.8594,-2.1913,1.2451;1.7375,-2.3486,-1.0472;-.2002,-2.1517,.1993;1.1816,-.287,-.0078;2.0708,.1034,-.1469;.2286,.4302,-1.3723;.9288,3.3607,-.7129;-3.1187,1.029,-.086;-.002,1.413,1.7153;.4828,1.4628,2.549;-1.8624,2.3745,-.3284;-1.333,1.8878,-.9997;.4669,.7364,1.1632;-1.3588,2.2379,.4906;1.4607,3.2762,.0889;.9043,2.7416,.689;-.3828,.7702,-2.061;-1.0469,.0547,-2.1296;-3.6135,.2034,.1012;-3.118,-.1786,.8558;-1.8517,-.7494,2.0776;-1.3185,.0688,2.0835;-1.3321,-1.3448,1.5131;3.3936,1.3209,-.3652;2.7761,2.0802,-.2715;3.6777,1.338,-1.2874;-2.2036,-1.3892,-1.7339;-2.776,-.8668,-1.1302;-1.5392,-1.7803,-1.1445; 0.4851997 0.4336243 0.3207822 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= 1.46D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59539934251 -1012.59539934 1 1.009302624201e+03 -4.557723695412e+03 1.465039607984e+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= 870000000 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= 4.62D+01 1.26D+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= 2.37D+00 1.73D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.22D-02 2.57D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.83D-04 1.54D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.83D-07 4.81D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.76D-10 1.59D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.54D-13 3.72D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.15D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.171 -0.080 119.936 -1.939 0.585 117.308 112.835 -0.569 111.084 -0.974 0.478 111.452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10148.800S Tue Aug 1 00:58:14 2023 -24.64391 -24.63121 -24.63070 -19.13044 -19.12681 -19.12301 -19.11925 -19.11472 -19.11415 -19.11078 -19.10997 -19.10797 -6.84609 -1.18887 -1.14807 -1.14073 -1.02700 -1.01687 -1.01276 -1.00831 -1.00769 -1.00184 -0.99762 -0.99075 -0.98410 -0.57099 -0.54296 -0.53439 -0.52990 -0.52593 -0.52413 -0.51948 -0.51732 -0.51516 -0.51351 -0.48991 -0.48787 -0.43316 -0.42079 -0.41819 -0.41277 -0.41132 -0.40605 -0.40379 -0.39885 -0.39582 -0.39205 -0.38826 -0.37752 -0.37622 -0.36178 -0.34713 -0.32886 -0.32674 -0.32005 -0.31841 -0.31617 -0.31515 -0.31300 -0.31041 -0.30751 -0.00383 0.02459 0.02632 0.03158 0.06064 0.06668 0.07345 0.08133 0.09464 0.10834 0.11611 0.12615 0.12888 0.13134 0.13547 0.13913 0.14758 0.15789 0.16647 0.17018 0.17083 0.17898 0.18441 0.18934 0.19603 0.19641 0.20014 0.20635 0.21626 0.21739 0.22977 0.23475 0.23685 0.23853 0.24522 0.24730 0.25226 0.25442 0.25808 0.26574 0.26629 0.27039 0.27247 0.27414 0.27807 0.28050 0.28952 0.29364 0.29823 0.30630 0.30828 0.31504 0.33013 0.33483 0.34220 0.35359 0.35650 0.36566 0.38404 0.38972 0.40525 0.41190 0.43283 0.44818 0.45357 0.46433 0.47179 0.48814 0.49798 0.50569 0.51447 0.52409 0.53349 0.53830 0.54360 0.54984 0.56325 0.56919 0.57959 0.58245 0.59054 0.59710 0.61052 0.61366 0.62649 0.64206 0.65645 0.66723 0.67534 0.69211 0.71508 0.72549 0.76678 0.80065 0.95168 0.95805 0.97011 0.97950 0.98271 0.98794 0.98909 1.00503 1.01351 1.02300 1.03099 1.03293 1.03692 1.04781 1.05755 1.06875 1.07267 1.08382 1.08904 1.10795 1.11891 1.12063 1.13260 1.14038 1.14505 1.17343 1.20103 1.21058 1.22043 1.22595 1.26007 1.27211 1.28235 1.29772 1.30073 1.31857 1.32517 1.33187 1.34760 1.34895 1.36270 1.36598 1.38227 1.38412 1.38846 1.39451 1.40185 1.40955 1.41505 1.42278 1.43416 1.43705 1.45374 1.46058 1.47224 1.47443 1.48597 1.49522 1.50834 1.52489 1.52532 1.53699 1.54046 1.55780 1.55999 1.58412 1.59637 1.61295 1.62204 1.63845 1.64922 1.67306 1.68663 1.70629 1.71660 1.73584 1.74731 1.75316 1.77094 1.79195 1.80128 1.81517 1.84498 1.88977 2.01159 2.02584 2.03330 2.05903 2.08108 2.12956 2.16374 2.16735 2.22574 2.24532 2.28315 2.29992 2.30642 2.32132 2.33574 2.34857 2.38029 2.38414 2.40098 2.43242 2.44045 2.46984 2.51572 2.59585 2.61302 2.65055 2.67005 2.68001 2.69580 2.72425 2.73265 2.74142 2.76358 2.76582 2.78784 2.79378 2.80066 2.82997 2.87156 2.90499 3.08011 3.09366 3.10054 3.10435 3.11183 3.12114 3.12749 3.13031 3.13282 3.14279 3.14678 3.15145 3.15448 3.16367 3.16644 3.17657 3.19646 3.21452 3.24327 3.31512 3.32240 3.34042 3.34705 3.36640 3.37609 3.38098 3.40175 3.55992 3.67563 3.69417 3.70194 3.72294 3.74731 3.76405 3.78890 3.80587 3.81491 3.81861 3.82028 3.82875 3.85361 3.86675 3.90153 3.90716 3.91755 3.91988 3.92750 3.94006 3.94585 3.95090 3.95675 3.96748 3.97547 4.00937 4.11136 4.21832 4.24260 4.39259 4.65298 4.66004 5.02231 5.03044 5.03675 5.04447 5.05679 5.07785 5.10572 5.14081 5.16236 5.33815 5.36614 5.39789 5.40319 5.41689 5.43657 5.46962 5.51139 5.52705 5.63147 5.66246 5.67996 5.69741 5.71040 5.71815 5.73638 5.74799 5.77904 6.32677 6.33105 6.37269 6.39930 6.42853 6.47163 6.49477 6.59067 6.66107 14.57149 49.89045 49.91088 49.91849 49.91978 49.93504 49.94378 49.94809 49.97363 50.00506 66.84852 66.84864 66.87737 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 1.032773 -0.467868 -0.462151 -0.480909 -0.949916 0.432413 0.394126 0.301781 0.387613 -0.790746 0.347733 -0.721856 0.379114 0.429588 0.337066 -0.661833 0.364025 -0.800961 0.383961 -0.785370 0.376854 -0.690868 0.371622 0.308218 -0.733509 0.409526 0.316174 -0.752021 0.403787 0.321634 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.032773 -0.467868 -0.462151 -0.480909 -0.517503 -0.013425 -0.005676 0.003973 -0.022875 -0.020903 -0.011028 -0.007809 -0.026599 -1.00000 1.65019629e+00 2.64570563e+00 9.79748174e-01 1.21171326e+02 -8.04778035e-02 1.19936093e+02 -1.93894662e+00 5.85195911e-01 1.17308491e+02 -7.8603 -0.0007 0.0010 0.0012 6.3344 12.1508 21.4255 29.8031 40.5594 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 20.2957 29.5564 40.4533 57.7608 60.6313 65.5165 70.9693 74.0823 76.4774 93.5389 121.2118 127.3846 144.1170 162.3067 166.8452 180.7181 181.7591 189.5359 194.7886 201.8041 208.3414 217.7672 218.4744 228.8004 254.6823 276.8863 310.2591 353.3061 367.5554 389.3688 420.7607 426.3540 448.6315 453.7936 464.0956 475.2503 500.6708 507.8858 512.6330 522.8210 528.1765 533.0298 599.9298 610.3140 633.6618 668.0010 673.9666 711.1800 719.7432 730.8984 753.9064 757.1616 763.2243 866.5981 884.8818 943.1028 963.2900 1051.4157 1215.4586 1599.7528 1621.5658 1626.2586 1654.6451 1660.4182 1662.9507 1667.0116 1669.3829 3265.1214 3396.4649 3418.1875 3430.6931 3461.5574 3496.4792 3497.7984 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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 -1012.5953993 1.404E-9 1.848E-5 0.2240917 0.2501708 -1012.3452285 -1012.3442843 -1012.4275226 -12.058823,2.3014888,9.7573341,0.2445927,10.9867604,3.4046659 C01 [X(B1F3H17O9)] -1.0728938 2.982367 -0.7982472 2.340633 0.1412608 -0.0566951 0.0826866 2.480896 -0.0516428 -0.0538952 -0.080788 2.2845474 -1.2720077 -0.1954373 -0.2091819 -0.1809257 -0.691253 -0.0509628 -0.226487 -0.0479203 -0.6836362 -0.6125919 -0.0303779 0.0266683 -0.0163821 -0.6896129 0.1762361 0.0444865 0.1942404 -1.3450559 -1.0522461 0.2975335 0.2383005 0.3229467 -0.9397593 -0.2023855 0.2294413 -0.1791189 -0.8809869 -1.1681157 -0.1364243 0.0223229 -0.1938684 -1.7463793 0.1492873 0.023726 0.1246718 -1.1923464 0.4451127 -0.1934913 -0.0278728 -0.2019393 0.9014222 0.189257 -0.0355106 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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:-1.3705,-1.0899,1.001;-2.6732,-1.354,.501;-1.3713,-1.3379,2.3982;-.4699,-2.0398,.3876;-.9084,.2304,.676;-1.4201,.9524,1.0997;.7926,.6314,1.1559;.7241,3.5263,.0937;2.8972,-.266,-1.6695;-.4286,1.1575,-1.8079;-1.2508,1.3195,-2.2877;2.4275,1.4834,-1.2613;2.2374,1.3097,-.3119;-.6908,.7755,-.9317;1.5449,1.4839,-1.6664;-.1564,3.5872,-.2986;-.1997,2.8237,-.9074;1.7474,.762,1.3428;2.1018,-.1487,1.2923;2.9471,-1.2334,-1.8215;2.0354,-1.4543,-2.1059;.2078,-1.5844,-2.361;.0202,-.626,-2.3497;-.0642,-1.871,-1.4739;-1.992,2.6089,1.556;-1.3388,3.0492,.9674;-1.7074,2.821,2.4535;2.3811,-1.9624,.8319;2.6523,-1.7671,-.0918;1.4241,-2.1096,.7675; 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:-1.3705,-1.0899,1.001;-2.6732,-1.354,.501;-1.3713,-1.3379,2.3982;-.4699,-2.0398,.3876;-.9084,.2304,.676;-1.4201,.9524,1.0997;.7926,.6314,1.1559;.7241,3.5263,.0937;2.8972,-.266,-1.6695;-.4286,1.1575,-1.8079;-1.2508,1.3195,-2.2877;2.4275,1.4834,-1.2613;2.2374,1.3097,-.3119;-.6908,.7755,-.9317;1.5449,1.4839,-1.6664;-.1564,3.5872,-.2986;-.1997,2.8237,-.9074;1.7474,.762,1.3428;2.1018,-.1487,1.2923;2.9471,-1.2334,-1.8215;2.0354,-1.4543,-2.1059;.2078,-1.5844,-2.361;.0202,-.626,-2.3497;-.0642,-1.871,-1.4739;-1.992,2.6089,1.556;-1.3388,3.0492,.9674;-1.7074,2.821,2.4535;2.3811,-1.9624,.8319;2.6523,-1.7671,-.0918;1.4241,-2.1096,.7675; 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/ CONF88 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 1070.8101038949 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) -0.0347019733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420107 0.000000 1.419005 2.300973 0.000000 1.445585 2.310276 2.312479 0.000000 1.436097 2.378153 2.374815 2.330104 0.000000 2.045225 2.692240 2.633204 3.219162 0.981095 0.000000 2.768738 4.047532 3.178656 3.052816 1.812309 2.236568 0.000000 5.149702 5.960265 5.775932 5.700288 3.723803 3.497796 3.084344 0.000000 5.101361 6.076491 5.992923 4.326153 4.497830 5.271813 3.635623 4.713036 0.000000 3.718631 4.083768 4.980686 3.878771 2.694404 3.078900 3.248471 3.249024 3.620249 0.000000 4.078614 4.116756 5.388300 4.364855 3.176006 3.411439 4.062947 3.800173 4.483512 0.965651 0.000000 5.115164 6.097010 5.981862 4.850459 4.056043 4.545390 3.040061 2.985167 1.856757 2.926105 3.822324 0.000000 4.527554 5.645331 5.232310 4.363281 3.469389 3.936666 2.168412 2.714297 2.182080 3.060784 4.008868 0.983731 0.000000 2.770791 3.243084 4.002251 3.116955 1.711550 2.165637 2.565052 3.258860 3.808209 0.991157 1.564672 3.214539 3.040301 0.000000 4.715840 5.526622 5.743482 4.549196 3.616173 4.089601 3.042716 2.818271 2.211597 2.005271 2.868611 0.971114 1.531146 2.457572 0.000000 5.003843 5.602653 5.745038 5.677394 3.575409 3.239547 3.428276 0.965860 5.104059 2.873329 3.208904 3.468387 3.304108 2.931271 3.031337 0.000000 4.508765 5.055198 5.442286 5.040221 3.120028 3.003280 3.169896 1.532757 4.440506 1.907779 2.296215 2.970541 2.930193 2.106382 2.326931 0.977525 0.000000 3.642525 4.972738 3.905119 3.698562 2.789377 3.182553 0.981681 3.201334 3.384221 3.849515 4.741408 2.786501 1.810582 3.334464 3.101209 3.781615 3.620163 0.000000 3.609405 4.987933 3.834043 3.317918 3.095939 3.695046 1.530098 4.103646 3.068942 4.209538 5.119739 3.048048 2.172277 3.687655 3.424789 4.646227 4.355549 0.978541 0.000000 5.160308 6.082395 6.038618 4.148057 4.821292 5.690603 4.121175 5.591394 0.980482 4.136581 4.935244 2.822114 3.041364 4.249824 3.061703 5.932028 5.215141 3.928551 3.403864 0.000000 4.624536 5.383007 5.648563 3.582919 4.386741 5.292313 4.066245 5.600344 1.531369 3.602961 4.304198 3.081690 3.301375 3.712500 3.011156 5.786836 4.973276 4.109595 3.640954 0.980221 0.000000 3.746878 4.067446 5.020408 2.867356 3.709895 4.589342 4.197737 5.693127 3.073981 2.868615 3.250482 3.943075 4.085865 2.901643 3.418387 5.579658 4.659480 4.647037 4.358353 2.813911 1.849937 0.000000 3.657374 3.988789 4.998512 3.119562 3.278815 4.057578 3.803541 4.869007 2.978135 1.917233 2.324730 3.380690 3.579858 2.116662 2.691386 4.689333 3.745550 4.306332 4.221911 3.035524 2.192371 0.976650 0.000000 2.905507 3.312732 4.121391 1.912687 3.122653 4.053819 3.729916 5.675349 3.374036 3.068578 3.499950 4.183974 4.094460 2.773188 3.725854 5.584129 4.730718 4.260150 3.912758 3.097608 2.231924 0.971134 1.524486 0.000000 3.791485 4.157185 4.083148 5.029164 2.757854 1.810921 3.438683 3.218190 6.524798 3.983318 4.121371 5.360591 4.802507 3.353106 4.915114 2.786705 3.053924 4.176095 4.943004 7.110880 6.792571 6.145416 5.455986 5.741639 0.000000 4.139331 4.624554 4.614623 5.195115 2.866307 2.102570 3.228680 2.290586 5.990679 3.479935 3.687210 4.648092 4.177523 3.032592 4.207475 1.813966 2.205333 3.859708 4.708537 6.669903 6.411910 5.911121 5.133956 5.638568 0.983240 0.000000 4.185471 4.709141 4.172848 5.424642 3.241739 2.325311 3.567640 3.460918 6.908762 4.749982 4.994158 5.717218 5.048996 4.083786 5.416464 3.250594 3.683544 4.172405 4.967682 7.508485 7.285251 6.801126 6.159284 6.335580 0.965122 1.547951 0.000000 3.855501 5.101526 4.113902 2.886507 3.956491 4.797616 3.058820 5.780678 3.066096 4.959517 5.804617 4.032013 3.469289 4.476943 4.337968 6.206092 5.709017 2.843447 1.891972 2.809276 3.001382 3.880842 4.181151 3.362229 6.367553 6.242839 6.498236 0.000000 4.223285 5.374270 4.751195 3.170598 4.154293 5.039798 3.281466 5.636631 2.191379 4.581465 5.439022 3.461725 3.112444 4.283243 3.778178 6.049791 5.465744 3.045194 2.199496 1.833960 2.129547 3.340422 3.650722 3.049658 6.590443 6.344113 6.821736 0.982297 0.000000 2.984008 4.174861 3.327018 1.933006 3.305236 4.192315 2.839508 5.718995 3.392293 4.554006 5.314869 4.246449 3.676734 3.960269 4.341863 6.007357 5.457060 2.946482 2.140058 3.128881 3.009902 3.397464 3.726714 2.701058 5.878426 5.855522 6.079470 0.970426 1.537610 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1752,-1.7195,.0936;1.8594,-2.1913,1.2451;1.7375,-2.3486,-1.0472;-.2002,-2.1517,.1993;1.1816,-.287,-.0078;2.0708,.1034,-.1469;.2286,.4302,-1.3723;.9288,3.3607,-.7129;-3.1187,1.029,-.086;-.002,1.413,1.7153;.4828,1.4628,2.549;-1.8624,2.3745,-.3284;-1.333,1.8878,-.9997;.4669,.7364,1.1632;-1.3588,2.2379,.4906;1.4607,3.2762,.0889;.9043,2.7416,.689;-.3828,.7702,-2.061;-1.0469,.0547,-2.1296;-3.6135,.2034,.1012;-3.118,-.1786,.8558;-1.8517,-.7494,2.0776;-1.3185,.0688,2.0835;-1.3321,-1.3448,1.5131;3.3936,1.3209,-.3652;2.7761,2.0802,-.2715;3.6777,1.338,-1.2874;-2.2036,-1.3892,-1.7339;-2.776,-.8668,-1.1302;-1.5392,-1.7803,-1.1445; 0.4851997 0.4336243 0.3207822 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= 1.46D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59539934252 -1012.59539934 1 1.009302635179e+03 -4.557723701473e+03 1.465039603068e+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. PT134.700S Tue Aug 1 00:58:31 2023 -24.64391 -24.63121 -24.63070 -19.13044 -19.12681 -19.12301 -19.11925 -19.11471 -19.11415 -19.11078 -19.10997 -19.10797 -6.84609 -1.18887 -1.14807 -1.14073 -1.02700 -1.01687 -1.01276 -1.00831 -1.00769 -1.00184 -0.99762 -0.99075 -0.98410 -0.57099 -0.54296 -0.53439 -0.52990 -0.52593 -0.52413 -0.51948 -0.51732 -0.51516 -0.51351 -0.48991 -0.48787 -0.43316 -0.42079 -0.41819 -0.41277 -0.41132 -0.40605 -0.40379 -0.39885 -0.39582 -0.39205 -0.38826 -0.37752 -0.37622 -0.36178 -0.34713 -0.32886 -0.32674 -0.32005 -0.31841 -0.31617 -0.31515 -0.31300 -0.31041 -0.30751 -0.00383 0.02459 0.02632 0.03158 0.06064 0.06668 0.07345 0.08133 0.09464 0.10834 0.11611 0.12615 0.12888 0.13134 0.13547 0.13913 0.14758 0.15789 0.16647 0.17018 0.17083 0.17898 0.18441 0.18934 0.19603 0.19641 0.20014 0.20635 0.21626 0.21739 0.22977 0.23475 0.23685 0.23853 0.24522 0.24730 0.25226 0.25442 0.25808 0.26574 0.26629 0.27039 0.27247 0.27414 0.27807 0.28050 0.28952 0.29364 0.29823 0.30630 0.30828 0.31504 0.33013 0.33483 0.34220 0.35359 0.35650 0.36566 0.38404 0.38972 0.40525 0.41190 0.43283 0.44818 0.45357 0.46433 0.47179 0.48814 0.49798 0.50569 0.51447 0.52409 0.53349 0.53830 0.54360 0.54984 0.56325 0.56919 0.57959 0.58245 0.59054 0.59710 0.61052 0.61366 0.62649 0.64206 0.65645 0.66723 0.67534 0.69211 0.71508 0.72549 0.76678 0.80065 0.95168 0.95805 0.97011 0.97950 0.98271 0.98794 0.98909 1.00503 1.01351 1.02300 1.03099 1.03293 1.03692 1.04781 1.05755 1.06875 1.07267 1.08382 1.08904 1.10795 1.11891 1.12063 1.13260 1.14038 1.14505 1.17343 1.20103 1.21058 1.22043 1.22595 1.26007 1.27211 1.28235 1.29772 1.30073 1.31857 1.32517 1.33187 1.34760 1.34895 1.36270 1.36598 1.38227 1.38412 1.38846 1.39451 1.40185 1.40955 1.41505 1.42278 1.43416 1.43705 1.45374 1.46058 1.47224 1.47443 1.48597 1.49522 1.50833 1.52489 1.52532 1.53699 1.54046 1.55780 1.55999 1.58412 1.59637 1.61295 1.62204 1.63845 1.64922 1.67306 1.68663 1.70629 1.71660 1.73584 1.74731 1.75316 1.77094 1.79195 1.80128 1.81517 1.84498 1.88977 2.01159 2.02584 2.03330 2.05903 2.08108 2.12956 2.16374 2.16735 2.22574 2.24532 2.28315 2.29992 2.30642 2.32132 2.33574 2.34857 2.38029 2.38414 2.40098 2.43242 2.44045 2.46984 2.51572 2.59585 2.61302 2.65055 2.67005 2.68001 2.69580 2.72425 2.73265 2.74142 2.76358 2.76582 2.78784 2.79378 2.80066 2.82997 2.87156 2.90499 3.08011 3.09366 3.10054 3.10435 3.11183 3.12114 3.12749 3.13031 3.13282 3.14279 3.14678 3.15145 3.15448 3.16367 3.16644 3.17657 3.19646 3.21452 3.24327 3.31512 3.32240 3.34042 3.34705 3.36640 3.37609 3.38098 3.40175 3.55992 3.67563 3.69417 3.70194 3.72294 3.74731 3.76405 3.78890 3.80587 3.81491 3.81860 3.82028 3.82875 3.85361 3.86675 3.90153 3.90716 3.91755 3.91988 3.92750 3.94006 3.94585 3.95090 3.95675 3.96748 3.97547 4.00937 4.11136 4.21832 4.24260 4.39259 4.65298 4.66004 5.02231 5.03044 5.03675 5.04447 5.05679 5.07785 5.10572 5.14081 5.16236 5.33815 5.36614 5.39789 5.40319 5.41689 5.43657 5.46962 5.51139 5.52705 5.63147 5.66246 5.67996 5.69741 5.71040 5.71815 5.73638 5.74799 5.77904 6.32677 6.33105 6.37269 6.39930 6.42853 6.47163 6.49477 6.59067 6.66107 14.57149 49.89045 49.91088 49.91849 49.91978 49.93504 49.94378 49.94809 49.97363 50.00506 66.84852 66.84864 66.87737 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 1.032773 -0.467868 -0.462152 -0.480909 -0.949916 0.432413 0.394126 0.301781 0.387613 -0.790746 0.347734 -0.721856 0.379114 0.429588 0.337066 -0.661833 0.364025 -0.800962 0.383961 -0.785370 0.376854 -0.690868 0.371622 0.308218 -0.733509 0.409526 0.316174 -0.752021 0.403787 0.321634 -1.00000 4.1944 6.7247 2.4903 8.3076 -130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821 -16.1099 -2.3523 18.4622 9.6169 -8.1236 0.6821 94.7315 -13.7553 33.7068 -13.5968 5.9079 -24.7595 40.1929 39.1611 0.1799 -7.1032 -2598.9297 -1960.8863 -858.4301 7.1131 -114.0449 30.7239 -49.0997 5.8081 50.0385 -766.7414 -495.5893 -426.0385 -49.2874 -59.2036 2.4000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF88 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5953993 RMSD=2.081e-09 Dipole=-1.0728938,2.9823671,-0.7982473 Quadrupole=-12.0588241,2.3014902,9.7573339,0.2445929,10.9867632,3.4046659 PG=C01 [X(B1F3H17O9)] 0 -1.3705244457 -1.0898666801 1.0010386535 0 -2.6731692254 -1.3540319942 0.5010006974 0 -1.3713053524 -1.3378863048 2.3982008711 0 -0.4699361872 -2.0398060765 0.3876289045 0 -0.908386951 0.2304284726 0.6760395374 0 -1.4200952128 0.9523753745 1.0997068274 0 0.7926077415 0.6314057087 1.1559348239 0 0.7241260088 3.5262622844 0.0937242425 0 2.8971939552 -0.2660358657 -1.6694984569 0 -0.4285609297 1.1574778031 -1.8079409303 0 -1.2507962678 1.3194892742 -2.2876937251 0 2.4275083227 1.4833512128 -1.261348608 0 2.2373576989 1.3097344247 -0.3119140313 0 -0.6907540558 0.7754961466 -0.9317352525 0 1.5448856379 1.4839390513 -1.6663670572 0 -0.1563704791 3.5872365548 -0.2985683524 0 -0.1997155178 2.823699206 -0.9074087862 0 1.7474424625 0.7620101646 1.3428336228 0 2.1018239605 -0.1487027825 1.2922614919 0 2.9470724425 -1.2333837571 -1.8214678513 0 2.0354122737 -1.4542998946 -2.1059074372 0 0.2077780536 -1.5844425109 -2.3610217479 0 0.0202028775 -0.6260425264 -2.3496517017 0 -0.0642030146 -1.8710242414 -1.4738928759 0 -1.9919650977 2.6089486731 1.5559584662 0 -1.3388420106 3.0492071212 0.9674321867 0 -1.7073937345 2.8210381607 2.4534540292 0 2.3811303113 -1.9624261853 0.8318772466 0 2.652312791 -1.7670622075 -0.0918113568 0 1.4240939177 -2.1096046507 0.7674832169 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:-1.3705,-1.0899,1.001;-2.6732,-1.354,.501;-1.3713,-1.3379,2.3982;-.4699,-2.0398,.3876;-.9084,.2304,.676;-1.4201,.9524,1.0997;.7926,.6314,1.1559;.7241,3.5263,.0937;2.8972,-.266,-1.6695;-.4286,1.1575,-1.8079;-1.2508,1.3195,-2.2877;2.4275,1.4834,-1.2613;2.2374,1.3097,-.3119;-.6908,.7755,-.9317;1.5449,1.4839,-1.6664;-.1564,3.5872,-.2986;-.1997,2.8237,-.9074;1.7474,.762,1.3428;2.1018,-.1487,1.2923;2.9471,-1.2334,-1.8215;2.0354,-1.4543,-2.1059;.2078,-1.5844,-2.361;.0202,-.626,-2.3497;-.0642,-1.871,-1.4739;-1.992,2.6089,1.556;-1.3388,3.0492,.9674;-1.7074,2.821,2.4535;2.3811,-1.9624,.8319;2.6523,-1.7671,-.0918;1.4241,-2.1096,.7675; 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/ CONF88 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 1070.8101038949 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) -0.0347019733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420107 0.000000 1.419005 2.300973 0.000000 1.445585 2.310276 2.312479 0.000000 1.436097 2.378153 2.374815 2.330104 0.000000 2.045225 2.692240 2.633204 3.219162 0.981095 0.000000 2.768738 4.047532 3.178656 3.052816 1.812309 2.236568 0.000000 5.149702 5.960265 5.775932 5.700288 3.723803 3.497796 3.084344 0.000000 5.101361 6.076491 5.992923 4.326153 4.497830 5.271813 3.635623 4.713036 0.000000 3.718631 4.083768 4.980686 3.878771 2.694404 3.078900 3.248471 3.249024 3.620249 0.000000 4.078614 4.116756 5.388300 4.364855 3.176006 3.411439 4.062947 3.800173 4.483512 0.965651 0.000000 5.115164 6.097010 5.981862 4.850459 4.056043 4.545390 3.040061 2.985167 1.856757 2.926105 3.822324 0.000000 4.527554 5.645331 5.232310 4.363281 3.469389 3.936666 2.168412 2.714297 2.182080 3.060784 4.008868 0.983731 0.000000 2.770791 3.243084 4.002251 3.116955 1.711550 2.165637 2.565052 3.258860 3.808209 0.991157 1.564672 3.214539 3.040301 0.000000 4.715840 5.526622 5.743482 4.549196 3.616173 4.089601 3.042716 2.818271 2.211597 2.005271 2.868611 0.971114 1.531146 2.457572 0.000000 5.003843 5.602653 5.745038 5.677394 3.575409 3.239547 3.428276 0.965860 5.104059 2.873329 3.208904 3.468387 3.304108 2.931271 3.031337 0.000000 4.508765 5.055198 5.442286 5.040221 3.120028 3.003280 3.169896 1.532757 4.440506 1.907779 2.296215 2.970541 2.930193 2.106382 2.326931 0.977525 0.000000 3.642525 4.972738 3.905119 3.698562 2.789377 3.182553 0.981681 3.201334 3.384221 3.849515 4.741408 2.786501 1.810582 3.334464 3.101209 3.781615 3.620163 0.000000 3.609405 4.987933 3.834043 3.317918 3.095939 3.695046 1.530098 4.103646 3.068942 4.209538 5.119739 3.048048 2.172277 3.687655 3.424789 4.646227 4.355549 0.978541 0.000000 5.160308 6.082395 6.038618 4.148057 4.821292 5.690603 4.121175 5.591394 0.980482 4.136581 4.935244 2.822114 3.041364 4.249824 3.061703 5.932028 5.215141 3.928551 3.403864 0.000000 4.624536 5.383007 5.648563 3.582919 4.386741 5.292313 4.066245 5.600344 1.531369 3.602961 4.304198 3.081690 3.301375 3.712500 3.011156 5.786836 4.973276 4.109595 3.640954 0.980221 0.000000 3.746878 4.067446 5.020408 2.867356 3.709895 4.589342 4.197737 5.693127 3.073981 2.868615 3.250482 3.943075 4.085865 2.901643 3.418387 5.579658 4.659480 4.647037 4.358353 2.813911 1.849937 0.000000 3.657374 3.988789 4.998512 3.119562 3.278815 4.057578 3.803541 4.869007 2.978135 1.917233 2.324730 3.380690 3.579858 2.116662 2.691386 4.689333 3.745550 4.306332 4.221911 3.035524 2.192371 0.976650 0.000000 2.905507 3.312732 4.121391 1.912687 3.122653 4.053819 3.729916 5.675349 3.374036 3.068578 3.499950 4.183974 4.094460 2.773188 3.725854 5.584129 4.730718 4.260150 3.912758 3.097608 2.231924 0.971134 1.524486 0.000000 3.791485 4.157185 4.083148 5.029164 2.757854 1.810921 3.438683 3.218190 6.524798 3.983318 4.121371 5.360591 4.802507 3.353106 4.915114 2.786705 3.053924 4.176095 4.943004 7.110880 6.792571 6.145416 5.455986 5.741639 0.000000 4.139331 4.624554 4.614623 5.195115 2.866307 2.102570 3.228680 2.290586 5.990679 3.479935 3.687210 4.648092 4.177523 3.032592 4.207475 1.813966 2.205333 3.859708 4.708537 6.669903 6.411910 5.911121 5.133956 5.638568 0.983240 0.000000 4.185471 4.709141 4.172848 5.424642 3.241739 2.325311 3.567640 3.460918 6.908762 4.749982 4.994158 5.717218 5.048996 4.083786 5.416464 3.250594 3.683544 4.172405 4.967682 7.508485 7.285251 6.801126 6.159284 6.335580 0.965122 1.547951 0.000000 3.855501 5.101526 4.113902 2.886507 3.956491 4.797616 3.058820 5.780678 3.066096 4.959517 5.804617 4.032013 3.469289 4.476943 4.337968 6.206092 5.709017 2.843447 1.891972 2.809276 3.001382 3.880842 4.181151 3.362229 6.367553 6.242839 6.498236 0.000000 4.223285 5.374270 4.751195 3.170598 4.154293 5.039798 3.281466 5.636631 2.191379 4.581465 5.439022 3.461725 3.112444 4.283243 3.778178 6.049791 5.465744 3.045194 2.199496 1.833960 2.129547 3.340422 3.650722 3.049658 6.590443 6.344113 6.821736 0.982297 0.000000 2.984008 4.174861 3.327018 1.933006 3.305236 4.192315 2.839508 5.718995 3.392293 4.554006 5.314869 4.246449 3.676734 3.960269 4.341863 6.007357 5.457060 2.946482 2.140058 3.128881 3.009902 3.397464 3.726714 2.701058 5.878426 5.855522 6.079470 0.970426 1.537610 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1752,-1.7195,.0936;1.8594,-2.1913,1.2451;1.7375,-2.3486,-1.0472;-.2002,-2.1517,.1993;1.1816,-.287,-.0078;2.0708,.1034,-.1469;.2286,.4302,-1.3723;.9288,3.3607,-.7129;-3.1187,1.029,-.086;-.002,1.413,1.7153;.4828,1.4628,2.549;-1.8624,2.3745,-.3284;-1.333,1.8878,-.9997;.4669,.7364,1.1632;-1.3588,2.2379,.4906;1.4607,3.2762,.0889;.9043,2.7416,.689;-.3828,.7702,-2.061;-1.0469,.0547,-2.1296;-3.6135,.2034,.1012;-3.118,-.1786,.8558;-1.8517,-.7494,2.0776;-1.3185,.0688,2.0835;-1.3321,-1.3448,1.5131;3.3936,1.3209,-.3652;2.7761,2.0802,-.2715;3.6777,1.338,-1.2874;-2.2036,-1.3892,-1.7339;-2.776,-.8668,-1.1302;-1.5392,-1.7803,-1.1445; 0.4851997 0.4336243 0.3207822 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= 1.46D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59539934252 -1012.59539934 1 1.009302635179e+03 -4.557723701473e+03 1.465039603068e+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. PT4467.500S Tue Aug 1 01:09:08 2023 -24.64391 -24.63121 -24.63070 -19.13044 -19.12681 -19.12301 -19.11925 -19.11471 -19.11415 -19.11078 -19.10997 -19.10797 -6.84609 -1.18887 -1.14807 -1.14073 -1.02700 -1.01687 -1.01276 -1.00831 -1.00769 -1.00184 -0.99762 -0.99075 -0.98410 -0.57099 -0.54296 -0.53439 -0.52990 -0.52593 -0.52413 -0.51948 -0.51732 -0.51516 -0.51351 -0.48991 -0.48787 -0.43316 -0.42079 -0.41819 -0.41277 -0.41132 -0.40605 -0.40379 -0.39885 -0.39582 -0.39205 -0.38826 -0.37752 -0.37622 -0.36178 -0.34713 -0.32886 -0.32674 -0.32005 -0.31841 -0.31617 -0.31515 -0.31300 -0.31041 -0.30751 -0.00383 0.02459 0.02632 0.03158 0.06064 0.06668 0.07345 0.08133 0.09464 0.10834 0.11611 0.12615 0.12888 0.13134 0.13547 0.13913 0.14758 0.15789 0.16647 0.17018 0.17083 0.17898 0.18441 0.18934 0.19603 0.19641 0.20014 0.20635 0.21626 0.21739 0.22977 0.23475 0.23685 0.23853 0.24522 0.24730 0.25226 0.25442 0.25808 0.26574 0.26629 0.27039 0.27247 0.27414 0.27807 0.28050 0.28952 0.29364 0.29823 0.30630 0.30828 0.31504 0.33013 0.33483 0.34220 0.35359 0.35650 0.36566 0.38404 0.38972 0.40525 0.41190 0.43283 0.44818 0.45357 0.46433 0.47179 0.48814 0.49798 0.50569 0.51447 0.52409 0.53349 0.53830 0.54360 0.54984 0.56325 0.56919 0.57959 0.58245 0.59054 0.59710 0.61052 0.61366 0.62649 0.64206 0.65645 0.66723 0.67534 0.69211 0.71508 0.72549 0.76678 0.80065 0.95168 0.95805 0.97011 0.97950 0.98271 0.98794 0.98909 1.00503 1.01351 1.02300 1.03099 1.03293 1.03692 1.04781 1.05755 1.06875 1.07267 1.08382 1.08904 1.10795 1.11891 1.12063 1.13260 1.14038 1.14505 1.17343 1.20103 1.21058 1.22043 1.22595 1.26007 1.27211 1.28235 1.29772 1.30073 1.31857 1.32517 1.33187 1.34760 1.34895 1.36270 1.36598 1.38227 1.38412 1.38846 1.39451 1.40185 1.40955 1.41505 1.42278 1.43416 1.43705 1.45374 1.46058 1.47224 1.47443 1.48597 1.49522 1.50833 1.52489 1.52532 1.53699 1.54046 1.55780 1.55999 1.58412 1.59637 1.61295 1.62204 1.63845 1.64922 1.67306 1.68663 1.70629 1.71660 1.73584 1.74731 1.75316 1.77094 1.79195 1.80128 1.81517 1.84498 1.88977 2.01159 2.02584 2.03330 2.05903 2.08108 2.12956 2.16374 2.16735 2.22574 2.24532 2.28315 2.29992 2.30642 2.32132 2.33574 2.34857 2.38029 2.38414 2.40098 2.43242 2.44045 2.46984 2.51572 2.59585 2.61302 2.65055 2.67005 2.68001 2.69580 2.72425 2.73265 2.74142 2.76358 2.76582 2.78784 2.79378 2.80066 2.82997 2.87156 2.90499 3.08011 3.09366 3.10054 3.10435 3.11183 3.12114 3.12749 3.13031 3.13282 3.14279 3.14678 3.15145 3.15448 3.16367 3.16644 3.17657 3.19646 3.21452 3.24327 3.31512 3.32240 3.34042 3.34705 3.36640 3.37609 3.38098 3.40175 3.55992 3.67563 3.69417 3.70194 3.72294 3.74731 3.76405 3.78890 3.80587 3.81491 3.81860 3.82028 3.82875 3.85361 3.86675 3.90153 3.90716 3.91755 3.91988 3.92750 3.94006 3.94585 3.95090 3.95675 3.96748 3.97547 4.00937 4.11136 4.21832 4.24260 4.39259 4.65298 4.66004 5.02231 5.03044 5.03675 5.04447 5.05679 5.07785 5.10572 5.14081 5.16236 5.33815 5.36614 5.39789 5.40319 5.41689 5.43657 5.46962 5.51139 5.52705 5.63147 5.66246 5.67996 5.69741 5.71040 5.71815 5.73638 5.74799 5.77904 6.32677 6.33105 6.37269 6.39930 6.42853 6.47163 6.49477 6.59067 6.66107 14.57149 49.89045 49.91088 49.91849 49.91978 49.93504 49.94378 49.94809 49.97363 50.00506 66.84852 66.84864 66.87737 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 1.032773 -0.467868 -0.462152 -0.480909 -0.949916 0.432413 0.394126 0.301781 0.387613 -0.790746 0.347734 -0.721856 0.379114 0.429588 0.337066 -0.661833 0.364025 -0.800962 0.383961 -0.785370 0.376854 -0.690868 0.371622 0.308218 -0.733509 0.409526 0.316174 -0.752021 0.403787 0.321634 -1.00000 4.1944 6.7247 2.4903 8.3076 -130.8771 -117.1195 -96.3049 9.6169 -8.1236 0.6821 -16.1099 -2.3523 18.4622 9.6169 -8.1236 0.6821 94.7315 -13.7553 33.7068 -13.5968 5.9079 -24.7595 40.1929 39.1611 0.1799 -7.1032 -2598.9297 -1960.8863 -858.4301 7.1131 -114.0449 30.7239 -49.0997 5.8081 50.0385 -766.7414 -495.5893 -426.0385 -49.2874 -59.2036 2.4000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF88 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5953993 RMSD=2.081e-09 Dipole=-1.0728938,2.9823671,-0.7982473 Quadrupole=-12.0588241,2.3014902,9.7573339,0.2445929,10.9867632,3.4046659 PG=C01 [X(B1F3H17O9)] 0 -1.3705244457 -1.0898666801 1.0010386535 0 -2.6731692254 -1.3540319942 0.5010006974 0 -1.3713053524 -1.3378863048 2.3982008711 0 -0.4699361872 -2.0398060765 0.3876289045 0 -0.908386951 0.2304284726 0.6760395374 0 -1.4200952128 0.9523753745 1.0997068274 0 0.7926077415 0.6314057087 1.1559348239 0 0.7241260088 3.5262622844 0.0937242425 0 2.8971939552 -0.2660358657 -1.6694984569 0 -0.4285609297 1.1574778031 -1.8079409303 0 -1.2507962678 1.3194892742 -2.2876937251 0 2.4275083227 1.4833512128 -1.261348608 0 2.2373576989 1.3097344247 -0.3119140313 0 -0.6907540558 0.7754961466 -0.9317352525 0 1.5448856379 1.4839390513 -1.6663670572 0 -0.1563704791 3.5872365548 -0.2985683524 0 -0.1997155178 2.823699206 -0.9074087862 0 1.7474424625 0.7620101646 1.3428336228 0 2.1018239605 -0.1487027825 1.2922614919 0 2.9470724425 -1.2333837571 -1.8214678513 0 2.0354122737 -1.4542998946 -2.1059074372 0 0.2077780536 -1.5844425109 -2.3610217479 0 0.0202028775 -0.6260425264 -2.3496517017 0 -0.0642030146 -1.8710242414 -1.4738928759 0 -1.9919650977 2.6089486731 1.5559584662 0 -1.3388420106 3.0492071212 0.9674321867 0 -1.7073937345 2.8210381607 2.4534540292 0 2.3811303113 -1.9624261853 0.8318772466 0 2.652312791 -1.7670622075 -0.0918113568 0 1.4240939177 -2.1096046507 0.7674832169 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:-1.3705,-1.0899,1.001;-2.6732,-1.354,.501;-1.3713,-1.3379,2.3982;-.4699,-2.0398,.3876;-.9084,.2304,.676;-1.4201,.9524,1.0997;.7926,.6314,1.1559;.7241,3.5263,.0937;2.8972,-.266,-1.6695;-.4286,1.1575,-1.8079;-1.2508,1.3195,-2.2877;2.4275,1.4834,-1.2613;2.2374,1.3097,-.3119;-.6908,.7755,-.9317;1.5449,1.4839,-1.6664;-.1564,3.5872,-.2986;-.1997,2.8237,-.9074;1.7474,.762,1.3428;2.1018,-.1487,1.2923;2.9471,-1.2334,-1.8215;2.0354,-1.4543,-2.1059;.2078,-1.5844,-2.361;.0202,-.626,-2.3497;-.0642,-1.871,-1.4739;-1.992,2.6089,1.556;-1.3388,3.0492,.9674;-1.7074,2.821,2.4535;2.3811,-1.9624,.8319;2.6523,-1.7671,-.0918;1.4241,-2.1096,.7675; 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/ CONF88 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 1070.8101038949 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) -0.0347019733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420107 0.000000 1.419005 2.300973 0.000000 1.445585 2.310276 2.312479 0.000000 1.436097 2.378153 2.374815 2.330104 0.000000 2.045225 2.692240 2.633204 3.219162 0.981095 0.000000 2.768738 4.047532 3.178656 3.052816 1.812309 2.236568 0.000000 5.149702 5.960265 5.775932 5.700288 3.723803 3.497796 3.084344 0.000000 5.101361 6.076491 5.992923 4.326153 4.497830 5.271813 3.635623 4.713036 0.000000 3.718631 4.083768 4.980686 3.878771 2.694404 3.078900 3.248471 3.249024 3.620249 0.000000 4.078614 4.116756 5.388300 4.364855 3.176006 3.411439 4.062947 3.800173 4.483512 0.965651 0.000000 5.115164 6.097010 5.981862 4.850459 4.056043 4.545390 3.040061 2.985167 1.856757 2.926105 3.822324 0.000000 4.527554 5.645331 5.232310 4.363281 3.469389 3.936666 2.168412 2.714297 2.182080 3.060784 4.008868 0.983731 0.000000 2.770791 3.243084 4.002251 3.116955 1.711550 2.165637 2.565052 3.258860 3.808209 0.991157 1.564672 3.214539 3.040301 0.000000 4.715840 5.526622 5.743482 4.549196 3.616173 4.089601 3.042716 2.818271 2.211597 2.005271 2.868611 0.971114 1.531146 2.457572 0.000000 5.003843 5.602653 5.745038 5.677394 3.575409 3.239547 3.428276 0.965860 5.104059 2.873329 3.208904 3.468387 3.304108 2.931271 3.031337 0.000000 4.508765 5.055198 5.442286 5.040221 3.120028 3.003280 3.169896 1.532757 4.440506 1.907779 2.296215 2.970541 2.930193 2.106382 2.326931 0.977525 0.000000 3.642525 4.972738 3.905119 3.698562 2.789377 3.182553 0.981681 3.201334 3.384221 3.849515 4.741408 2.786501 1.810582 3.334464 3.101209 3.781615 3.620163 0.000000 3.609405 4.987933 3.834043 3.317918 3.095939 3.695046 1.530098 4.103646 3.068942 4.209538 5.119739 3.048048 2.172277 3.687655 3.424789 4.646227 4.355549 0.978541 0.000000 5.160308 6.082395 6.038618 4.148057 4.821292 5.690603 4.121175 5.591394 0.980482 4.136581 4.935244 2.822114 3.041364 4.249824 3.061703 5.932028 5.215141 3.928551 3.403864 0.000000 4.624536 5.383007 5.648563 3.582919 4.386741 5.292313 4.066245 5.600344 1.531369 3.602961 4.304198 3.081690 3.301375 3.712500 3.011156 5.786836 4.973276 4.109595 3.640954 0.980221 0.000000 3.746878 4.067446 5.020408 2.867356 3.709895 4.589342 4.197737 5.693127 3.073981 2.868615 3.250482 3.943075 4.085865 2.901643 3.418387 5.579658 4.659480 4.647037 4.358353 2.813911 1.849937 0.000000 3.657374 3.988789 4.998512 3.119562 3.278815 4.057578 3.803541 4.869007 2.978135 1.917233 2.324730 3.380690 3.579858 2.116662 2.691386 4.689333 3.745550 4.306332 4.221911 3.035524 2.192371 0.976650 0.000000 2.905507 3.312732 4.121391 1.912687 3.122653 4.053819 3.729916 5.675349 3.374036 3.068578 3.499950 4.183974 4.094460 2.773188 3.725854 5.584129 4.730718 4.260150 3.912758 3.097608 2.231924 0.971134 1.524486 0.000000 3.791485 4.157185 4.083148 5.029164 2.757854 1.810921 3.438683 3.218190 6.524798 3.983318 4.121371 5.360591 4.802507 3.353106 4.915114 2.786705 3.053924 4.176095 4.943004 7.110880 6.792571 6.145416 5.455986 5.741639 0.000000 4.139331 4.624554 4.614623 5.195115 2.866307 2.102570 3.228680 2.290586 5.990679 3.479935 3.687210 4.648092 4.177523 3.032592 4.207475 1.813966 2.205333 3.859708 4.708537 6.669903 6.411910 5.911121 5.133956 5.638568 0.983240 0.000000 4.185471 4.709141 4.172848 5.424642 3.241739 2.325311 3.567640 3.460918 6.908762 4.749982 4.994158 5.717218 5.048996 4.083786 5.416464 3.250594 3.683544 4.172405 4.967682 7.508485 7.285251 6.801126 6.159284 6.335580 0.965122 1.547951 0.000000 3.855501 5.101526 4.113902 2.886507 3.956491 4.797616 3.058820 5.780678 3.066096 4.959517 5.804617 4.032013 3.469289 4.476943 4.337968 6.206092 5.709017 2.843447 1.891972 2.809276 3.001382 3.880842 4.181151 3.362229 6.367553 6.242839 6.498236 0.000000 4.223285 5.374270 4.751195 3.170598 4.154293 5.039798 3.281466 5.636631 2.191379 4.581465 5.439022 3.461725 3.112444 4.283243 3.778178 6.049791 5.465744 3.045194 2.199496 1.833960 2.129547 3.340422 3.650722 3.049658 6.590443 6.344113 6.821736 0.982297 0.000000 2.984008 4.174861 3.327018 1.933006 3.305236 4.192315 2.839508 5.718995 3.392293 4.554006 5.314869 4.246449 3.676734 3.960269 4.341863 6.007357 5.457060 2.946482 2.140058 3.128881 3.009902 3.397464 3.726714 2.701058 5.878426 5.855522 6.079470 0.970426 1.537610 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1752,-1.7195,.0936;1.8594,-2.1913,1.2451;1.7375,-2.3486,-1.0472;-.2002,-2.1517,.1993;1.1816,-.287,-.0078;2.0708,.1034,-.1469;.2286,.4302,-1.3723;.9288,3.3607,-.7129;-3.1187,1.029,-.086;-.002,1.413,1.7153;.4828,1.4628,2.549;-1.8624,2.3745,-.3284;-1.333,1.8878,-.9997;.4669,.7364,1.1632;-1.3588,2.2379,.4906;1.4607,3.2762,.0889;.9043,2.7416,.689;-.3828,.7702,-2.061;-1.0469,.0547,-2.1296;-3.6135,.2034,.1012;-3.118,-.1786,.8558;-1.8517,-.7494,2.0776;-1.3185,.0688,2.0835;-1.3321,-1.3448,1.5131;3.3936,1.3209,-.3652;2.7761,2.0802,-.2715;3.6777,1.338,-1.2874;-2.2036,-1.3892,-1.7339;-2.776,-.8668,-1.1302;-1.5392,-1.7803,-1.1445; 0.4851997 0.4336243 0.3207822 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= 2.98D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 738 738 738 738 738 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60178033028 -1012.64095217053 -0.039171840247 -1012.64113979561 -0.000187625080 -1012.64129446807 -0.000154672462 -1012.64130537765 -0.000010909574 -1012.64130640422 -0.000001026573 -1012.64130644025 -0.000000036036 -1012.64130645575 -0.000000015499 -1012.64130645571 0.000000000044 -1012.64130646 9 1.009169924716e+03 -4.558203103491e+03 1.465605808436e+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. PT3098.300S Tue Aug 1 01:15:57 2023 -24.64199 -24.62937 -24.62887 -19.12988 -19.12649 -19.12262 -19.11895 -19.11436 -19.11386 -19.11036 -19.10959 -19.10579 -6.83599 -1.18524 -1.14520 -1.13773 -1.02556 -1.01555 -1.01135 -1.00680 -1.00629 -1.00046 -0.99613 -0.98881 -0.98232 -0.56769 -0.54139 -0.53289 -0.52828 -0.52454 -0.52243 -0.51814 -0.51568 -0.51331 -0.51148 -0.48706 -0.48507 -0.43245 -0.42003 -0.41742 -0.41235 -0.41106 -0.40570 -0.40323 -0.39875 -0.39543 -0.39204 -0.38817 -0.37677 -0.37555 -0.36097 -0.34593 -0.32877 -0.32679 -0.32010 -0.31849 -0.31617 -0.31523 -0.31293 -0.30985 -0.30748 -0.00455 0.02407 0.02595 0.03104 0.05941 0.06576 0.07130 0.07956 0.09329 0.10646 0.11432 0.12210 0.12562 0.12887 0.13330 0.13658 0.14355 0.15479 0.16292 0.16729 0.16851 0.17482 0.18107 0.18499 0.19165 0.19274 0.19734 0.20089 0.21213 0.21324 0.22208 0.22902 0.23045 0.23346 0.23678 0.24104 0.24660 0.24848 0.25524 0.25933 0.26069 0.26613 0.26661 0.27047 0.27308 0.27397 0.27948 0.28456 0.28714 0.29015 0.30238 0.30502 0.31722 0.31799 0.32704 0.33379 0.34893 0.35588 0.36741 0.37582 0.38971 0.40070 0.41368 0.42796 0.43350 0.43418 0.44336 0.45093 0.45915 0.46629 0.47650 0.48719 0.50546 0.50614 0.51445 0.51639 0.52045 0.52878 0.53150 0.54751 0.54932 0.55615 0.56018 0.56863 0.57281 0.57979 0.58218 0.58752 0.60297 0.60645 0.60950 0.61924 0.63966 0.64233 0.65732 0.66448 0.66777 0.67906 0.68620 0.69211 0.69336 0.70475 0.71385 0.71956 0.73072 0.74263 0.74723 0.76887 0.77897 0.78130 0.79206 0.80127 0.80882 0.80999 0.82287 0.82952 0.83691 0.85227 0.86657 0.87508 0.88524 0.89288 0.89938 0.91069 0.91233 0.92139 0.92707 0.93225 0.93753 0.95846 0.96506 0.97759 0.98290 0.98524 0.99497 0.99711 1.00273 1.00324 1.01237 1.01683 1.02129 1.02585 1.02845 1.04331 1.04410 1.04747 1.05591 1.06208 1.06747 1.07209 1.07980 1.08960 1.09334 1.10700 1.11423 1.11865 1.12394 1.12963 1.13458 1.14923 1.15604 1.17002 1.18068 1.18352 1.19417 1.19885 1.20440 1.20766 1.21936 1.22307 1.22794 1.23885 1.24837 1.25920 1.26278 1.28436 1.28598 1.29130 1.30408 1.30753 1.31235 1.32514 1.33266 1.33479 1.35170 1.35423 1.35555 1.36560 1.37533 1.38175 1.39451 1.39933 1.40406 1.41096 1.42326 1.43129 1.44159 1.44837 1.45328 1.46164 1.47341 1.48341 1.49049 1.49805 1.50341 1.51526 1.52882 1.53264 1.53612 1.54788 1.55434 1.56870 1.58699 1.58879 1.60681 1.64073 1.64553 1.65587 1.67210 1.67776 1.68544 1.70185 1.71745 1.72214 1.73538 1.74034 1.75681 1.75926 1.78419 1.79077 1.81144 1.82200 1.85611 1.88171 1.91627 1.93186 1.94910 1.98116 1.98983 1.99557 2.02067 2.04070 2.05912 2.07885 2.08948 2.11777 2.13067 2.16250 2.17242 2.19557 2.22270 2.23218 2.23591 2.25289 2.26854 2.27631 2.28749 2.29321 2.29746 2.31866 2.31889 2.38011 2.44169 2.54750 2.57086 2.63571 2.68031 2.69252 2.71791 2.73601 2.73675 2.74409 2.76349 2.79186 2.80177 2.82119 2.83714 2.84460 2.85560 2.88400 2.89649 2.90252 2.91818 2.95232 2.96603 2.97958 3.10063 3.11270 3.12674 3.14881 3.16192 3.19179 3.20311 3.20975 3.22782 3.23925 3.25795 3.26437 3.28592 3.29740 3.30204 3.32253 3.32663 3.33512 3.35152 3.35409 3.36061 3.36383 3.38640 3.40874 3.42431 3.42979 3.44328 3.46199 3.46912 3.47501 3.48910 3.49177 3.51009 3.51081 3.51855 3.53832 3.55304 3.56325 3.58149 3.58830 3.60355 3.60876 3.63027 3.65122 3.67395 3.68546 3.76403 3.80199 3.84991 3.85425 3.90774 3.92764 3.97107 3.97539 3.98285 4.01719 4.03058 4.04294 4.06368 4.09535 4.11274 4.12037 4.13230 4.14056 4.16096 4.16742 4.18863 4.20242 4.21059 4.22599 4.23462 4.25498 4.27387 4.29174 4.33360 4.34153 4.36576 4.37518 4.38323 4.40330 4.41188 4.42747 4.47020 4.64283 4.65028 4.66065 4.66781 4.68086 4.69738 4.70477 4.73403 4.73443 4.74462 4.76708 4.77478 4.78582 4.78680 4.79304 4.80106 4.82112 4.84257 4.84648 4.86171 4.87988 4.88972 4.90378 4.90696 4.92419 4.93486 4.94776 4.97485 4.98065 4.99255 5.01375 5.01696 5.02414 5.02544 5.02958 5.03163 5.04018 5.05922 5.06721 5.07912 5.11486 5.12759 5.16891 5.17545 5.20045 5.20417 5.21372 5.21603 5.23602 5.24825 5.25166 5.26043 5.27713 5.28087 5.28789 5.29138 5.30244 5.31632 5.32214 5.33634 5.34724 5.35801 5.36091 5.36584 5.38009 5.38299 5.39699 5.40182 5.41163 5.42149 5.42712 5.43362 5.45269 5.45442 5.47262 5.48542 5.49003 5.51768 5.52870 5.57686 5.59736 5.60097 5.60390 5.60629 5.60927 5.61450 5.62522 5.62854 5.63776 5.64222 5.65907 5.69070 5.69878 5.71719 5.73069 5.75242 5.76817 5.80066 5.80465 5.81621 5.84615 5.85181 5.87138 5.88483 5.90947 5.92845 5.93414 5.96716 6.01943 6.15526 6.39796 6.46417 6.48755 6.53726 6.56270 6.57893 6.65974 6.66080 6.66373 6.66621 6.68261 6.73343 6.74650 6.76457 6.77828 6.87535 6.88434 6.90239 6.95025 6.96306 6.97553 6.98609 6.99442 7.00656 7.01423 7.02942 7.04097 7.04311 7.05808 7.06280 7.07890 7.09162 7.10036 7.11340 7.13268 7.15009 7.15586 7.17722 7.23125 7.32687 7.36084 7.39691 7.42142 7.44962 7.65870 8.04424 8.08516 14.35895 14.36941 14.37163 14.37749 14.37888 14.38360 14.38412 14.38672 14.38887 14.39384 14.39535 14.40091 14.40237 14.40774 14.41638 14.43044 14.44741 14.45349 14.45830 14.46843 14.47352 14.48286 14.48583 14.49891 14.51910 14.56587 14.63667 14.67320 14.69143 14.69715 14.70013 14.70723 14.71143 14.71856 14.72040 14.79690 15.00877 15.07076 15.08447 15.09233 15.09397 15.09690 15.10103 15.10317 15.10413 16.04277 19.33786 19.36021 19.36973 19.37567 19.38665 19.40366 19.40743 19.41071 19.45845 19.47398 19.50776 19.57291 19.58469 19.63644 19.65299 50.01716 50.04391 50.04474 50.05934 50.06053 50.07672 50.08861 50.09118 50.24029 67.01193 67.07184 67.08157 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 1.352785 -0.527322 -0.525023 -0.487081 -1.282095 0.525513 0.496046 0.288600 0.398023 -0.889453 0.310543 -0.724560 0.401243 0.630082 0.297227 -0.720079 0.431051 -0.878470 0.379914 -0.818322 0.391747 -0.717816 0.388389 0.322959 -0.794412 0.487962 0.284102 -0.795855 0.426151 0.348152 -1.00000 3.9425 6.7648 2.4186 8.1948 -128.6003 -115.7490 -95.1351 9.6137 -7.6733 0.7536 -15.4388 -2.5875 18.0263 9.6137 -7.6733 0.7536 90.2892 -11.1830 32.3589 -13.9601 6.5505 -24.1622 37.7771 38.5748 0.2344 -6.4615 -2554.4003 -1939.7522 -847.2730 7.7182 -107.7550 31.6472 -47.2905 5.9964 49.1397 -758.2019 -489.4935 -421.7675 -47.5237 -55.8086 4.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF88water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6413065 RMSD=8.341e-09 Dipole=-0.9749552,2.9600273,-0.8261253 Quadrupole=-11.5887102,2.1967329,9.3919773,-0.0481405,10.7962549,3.3548748 PG=C01 [X(B1F3H17O9)] 0 -1.3705244457 -1.0898666801 1.0010386535 0 -2.6731692254 -1.3540319942 0.5010006974 0 -1.3713053524 -1.3378863048 2.3982008711 0 -0.4699361872 -2.0398060765 0.3876289045 0 -0.908386951 0.2304284726 0.6760395374 0 -1.4200952128 0.9523753745 1.0997068274 0 0.7926077415 0.6314057087 1.1559348239 0 0.7241260088 3.5262622844 0.0937242425 0 2.8971939552 -0.2660358657 -1.6694984569 0 -0.4285609297 1.1574778031 -1.8079409303 0 -1.2507962678 1.3194892742 -2.2876937251 0 2.4275083227 1.4833512128 -1.261348608 0 2.2373576989 1.3097344247 -0.3119140313 0 -0.6907540558 0.7754961466 -0.9317352525 0 1.5448856379 1.4839390513 -1.6663670572 0 -0.1563704791 3.5872365548 -0.2985683524 0 -0.1997155178 2.823699206 -0.9074087862 0 1.7474424625 0.7620101646 1.3428336228 0 2.1018239605 -0.1487027825 1.2922614919 0 2.9470724425 -1.2333837571 -1.8214678513 0 2.0354122737 -1.4542998946 -2.1059074372 0 0.2077780536 -1.5844425109 -2.3610217479 0 0.0202028775 -0.6260425264 -2.3496517017 0 -0.0642030146 -1.8710242414 -1.4738928759 0 -1.9919650977 2.6089486731 1.5559584662 0 -1.3388420106 3.0492071212 0.9674321867 0 -1.7073937345 2.8210381607 2.4534540292 0 2.3811303113 -1.9624261853 0.8318772466 0 2.652312791 -1.7670622075 -0.0918113568 0 1.4240939177 -2.1096046507 0.7674832169