Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF73 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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:-.7316,-1.5126,.2034;-.6781,-.985,1.5134;-1.0035,-2.873,.2569;-1.8149,-.8746,-.4855;.5329,-1.2171,-.4483;.5256,-1.5037,-1.3815;.0374,-.5588,-3.3737;.2774,.504,2.5395;2.9461,.7645,1.289;-1.5509,1.9374,-.8319;-1.7703,.9945,-.8127;2.7532,-1.2028,1.2314;2.0536,-1.3054,.5577;-.5733,1.9312,-.7485;2.315,-1.4625,2.0432;.4484,1.3946,2.8642;-.3592,1.8663,2.5932;-.0128,-1.5177,-3.1877;-.9292,-1.668,-2.9446;2.7162,1.7088,1.2803;1.9696,1.762,1.9086;.1028,1.2705,-3.4436;-.7205,1.6022,-3.0706;.7315,1.429,-2.7164;-2.1172,2.0812,1.8874;-2.3303,1.1477,1.9682;-1.9739,2.1964,.9269;1.1362,1.4329,-.8833;.9586,.4866,-.7013;1.7785,1.6942,-.1809; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229315/Gau-17495.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229315/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF73 gas 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 R33 1 1 1 1 4 5 5 5 6 7 7 8 9 9 10 10 10 12 12 14 16 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 11 6 13 29 18 18 22 16 12 20 11 14 27 13 15 28 17 21 25 19 21 30 23 24 28 26 27 29 30 1.4133 1.3883 1.4337 1.453 1.8981 0.9763 1.8254 1.7742 1.8848 0.9781 1.8318 0.9632 1.9776 0.9719 0.9682 0.9812 1.8275 0.9766 0.9584 1.7857 0.9738 1.8336 1.9066 0.96 0.9773 1.7362 0.9629 0.9743 1.8773 0.961 0.9779 0.9799 0.987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 1 6 6 13 5 12 11 11 14 9 9 13 10 8 8 17 16 6 6 7 9 9 21 16 7 7 23 22 17 17 26 10 14 14 14 24 24 29 20 1 1 1 1 1 1 4 5 5 5 5 5 5 6 9 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 21 22 22 22 24 25 25 25 27 28 28 28 28 28 28 30 3 4 5 4 5 5 11 6 13 29 13 29 29 18 20 14 27 27 13 15 15 28 17 21 21 25 7 19 19 21 30 30 20 23 24 24 28 26 27 27 25 24 29 30 29 30 30 28 109.7268 107.9329 107.8749 107.8517 112.7686 110.5841 120.2169 111.2581 117.901 117.9096 121.2555 98.4739 85.7079 156.9804 160.5979 102.5855 93.8126 98.6067 101.2156 106.8277 103.1961 161.6538 101.9402 99.0201 116.4813 157.276 99.2214 91.7816 104.5148 103.1639 97.3073 97.4083 163.3284 107.3842 99.0378 101.9153 150.2672 93.6556 103.9857 103.2684 164.2658 82.4081 94.7021 119.6959 98.0606 146.696 103.9718 162.2859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 A53 A54 A55 A56 18 4 5 5 18 4 5 5 7 11 13 29 7 11 13 29 22 10 12 28 22 10 12 28 2 7 8 7 2 7 8 7 -1 -1 -1 -1 -2 -2 -2 -2 171.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1135 166.4385 176.789 179.6658 195.3109 181.4248 177.2257 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 D66 D67 D68 D69 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 13 29 1 1 6 6 29 29 1 1 1 6 6 6 13 13 13 5 5 6 6 19 19 20 20 12 12 11 27 11 14 10 10 10 8 21 8 17 16 16 9 30 9 21 7 23 22 22 22 17 26 14 24 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 16 16 16 16 17 17 20 20 20 20 22 22 24 24 24 25 25 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 10 10 6 6 6 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 18 18 22 22 22 22 12 12 20 20 14 14 27 27 28 28 28 17 17 21 21 25 25 21 21 30 30 24 24 28 28 28 27 27 30 30 30 11 11 11 6 13 29 6 13 29 6 13 29 14 27 18 18 18 9 15 9 15 9 15 14 24 30 14 24 30 14 24 30 7 19 23 24 23 24 13 15 21 30 28 28 25 25 24 29 30 25 25 20 20 26 27 16 16 28 28 28 28 14 29 30 10 10 20 20 20 63.7439 -177.7701 -54.041 -175.856 37.4277 -63.2123 62.8124 -83.9039 175.4562 -58.0356 155.2482 54.6082 23.0657 -75.5724 65.0102 -149.5544 -59.4448 -104.8882 3.1039 108.9274 -143.0805 13.0249 121.017 -20.5529 -103.1966 101.5448 98.168 15.5243 -139.7343 -140.6629 136.6934 -18.5652 48.8602 -56.1555 -81.1223 23.3816 11.5859 116.0898 37.9251 -69.7195 48.0022 -51.4076 32.1363 128.0309 31.2137 -72.1395 56.4431 -41.0829 -150.0966 7.0286 113.5504 6.1436 -102.1037 16.8072 -87.8431 -37.5877 61.743 43.7466 -60.6249 -70.4501 39.5949 -35.3031 58.4036 -170.3213 66.313 -30.9393 85.501 -148.2662 -18.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1075.3308389961 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= 1.85D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 25 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00156 0.00245 0.00461 0.00521 0.00587 0.00644 0.00879 0.00914 0.00933 0.01089 0.01439 0.01644 0.01829 0.01978 0.02426 0.02595 0.02857 0.02991 0.03149 0.03709 0.03900 0.04291 0.04475 0.04607 0.05051 0.05114 0.05344 0.05514 0.05703 0.06012 0.06077 0.06207 0.06423 0.06451 0.06818 0.07072 0.07277 0.07335 0.07426 0.07845 0.08102 0.08408 0.08609 0.09327 0.09594 0.10068 0.10440 0.10839 0.11351 0.12133 0.12699 0.13595 0.13854 0.14786 0.16284 0.17783 0.18230 0.18458 0.19123 0.20958 0.21757 0.31546 0.36140 0.38840 0.41708 0.42999 0.46767 0.48328 0.48600 0.49430 0.50019 0.50510 0.50878 0.51784 0.52028 0.52306 0.52350 0.54629 0.55103 0.55385 0.55702 0.56557 0.66231 -1.42760440e-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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.69853 2.63379 2.74472 2.74605 3.53043 1.84407 3.35370 3.37988 3.68636 1.85030 3.54959 1.83060 3.65894 1.84246 1.83754 1.85388 3.62295 1.85875 1.81684 3.45262 1.84390 3.52493 3.69463 1.82541 1.84922 3.41340 1.82976 1.84544 3.57098 1.82742 1.84606 1.85628 1.85994 1.91960 1.87546 1.88947 1.88665 1.97619 1.91400 2.06197 1.91720 2.07749 2.03001 2.13701 1.72302 1.49852 2.60772 2.80295 1.79717 1.59855 1.68635 1.81896 2.05340 1.82651 2.81256 1.76903 1.73124 2.06303 2.63961 1.77394 1.49372 1.81381 1.79524 1.71192 1.70988 2.81490 1.84713 1.74529 1.77656 2.61336 1.55985 1.88688 1.79145 2.75947 1.38118 1.64696 2.12604 1.75563 2.54602 1.81221 2.78692 2.92741 3.12551 2.99574 3.06273 3.14645 3.40285 3.24194 3.08945 0.97123 3.04231 -1.07886 -2.94906 0.74235 -1.01179 1.20092 -1.39085 3.13819 -0.90776 2.78366 1.02952 0.47805 -1.20716 0.96042 -2.75323 -1.17148 -1.76595 0.36161 1.93253 -2.22310 0.26152 2.38908 -0.34929 -1.73304 1.81841 1.68019 0.29644 -2.43530 -2.46606 2.43337 -0.29837 1.09117 -0.71223 -1.53016 0.28533 -0.02388 1.79161 0.44360 -1.56872 0.96469 -0.78309 0.60014 2.22637 0.60176 -1.20036 0.96944 -0.77527 -2.68184 0.04283 1.91059 0.10809 -1.78123 0.21234 -1.58716 -0.67919 1.07019 0.72076 -1.09950 -1.18716 0.70915 -0.57163 1.04212 -2.88153 1.22490 -0.40749 1.53447 -2.63102 -0.28380 0.00002 -0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00018 0.00044 0.00002 -0.00055 -0.00069 -0.00008 -0.00068 0.00153 0.00156 0.00015 0.00001 -0.00002 -0.00020 -0.00031 0.00038 0.00043 -0.00022 -0.00013 0.00006 -0.00009 0.00015 0.00005 -0.00018 -0.00060 -0.00009 -0.00002 0.00014 -0.00151 -0.00121 0.00052 0.00022 0.00042 2.69850 2.63381 2.74476 2.74600 3.53096 1.84409 3.35334 3.37952 3.68591 1.85032 3.54935 1.83058 3.65899 1.84244 1.83751 1.85387 3.62387 1.85876 1.81683 3.45295 1.84389 3.52450 3.69460 1.82540 1.84923 3.41343 1.82978 1.84541 3.57171 1.82743 1.84600 1.85631 1.85994 1.91959 1.87545 1.88955 1.88660 1.97620 1.91399 2.06206 1.91710 2.07772 2.02997 2.13687 1.72289 1.49869 2.60814 2.80297 1.79722 1.59803 1.68604 1.81914 2.05389 1.82654 2.81210 1.76905 1.73116 2.06293 2.63992 1.77404 1.49355 1.81381 1.79534 1.71171 1.71004 2.81487 1.84674 1.74525 1.77653 2.61303 1.55941 1.88760 1.79146 2.75927 1.38113 1.64706 2.12601 1.75579 2.54595 1.81219 2.78685 2.92733 3.12563 2.99553 3.06254 3.14627 3.40279 3.24226 3.08977 0.97155 3.04259 -1.07860 -2.94881 0.74267 -1.01179 1.20112 -1.39058 3.13814 -0.90749 2.78399 1.02953 0.47765 -1.20720 0.96002 -2.75356 -1.17173 -1.76589 0.36227 1.93246 -2.22257 0.26159 2.38974 -0.34934 -1.73307 1.81844 1.67991 0.29617 -2.43550 -2.46648 2.43297 -0.29870 1.09142 -0.71193 -1.52968 0.28568 -0.02357 1.79179 0.44404 -1.56870 0.96414 -0.78378 0.60006 2.22569 0.60329 -1.19880 0.96959 -0.77526 -2.68186 0.04263 1.91028 0.10846 -1.78080 0.21212 -1.58729 -0.67913 1.07009 0.72091 -1.09945 -1.18734 0.70855 -0.57172 1.04209 -2.88139 1.22339 -0.40870 1.53499 -2.63081 -0.28338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001395 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.920537e-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 R33 1 1 1 1 4 5 5 5 6 7 7 8 9 9 10 10 10 12 12 14 16 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 11 6 13 29 18 18 22 16 12 20 11 14 27 13 15 28 17 21 25 19 21 30 23 24 28 26 27 29 30 1.428 1.3937 1.4524 1.4531 1.8682 0.9758 1.7747 1.7886 1.9507 0.9791 1.8784 0.9687 1.9362 0.975 0.9724 0.981 1.9172 0.9836 0.9614 1.827 0.9757 1.8653 1.9551 0.966 0.9786 1.8063 0.9683 0.9766 1.8897 0.967 0.9769 0.9823 0.9842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 1 6 6 13 5 12 11 11 14 9 9 13 10 8 8 17 16 6 6 7 9 9 21 16 7 7 23 22 17 17 26 10 14 14 14 24 24 29 20 1 1 1 1 1 1 4 5 5 5 5 5 5 6 9 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 21 22 22 22 24 25 25 25 27 28 28 28 28 28 28 30 3 4 5 4 5 5 11 6 13 29 13 29 29 18 20 14 27 27 13 15 15 28 17 21 21 25 7 19 19 21 30 30 20 23 24 24 28 26 27 27 25 24 29 30 29 30 30 28 109.9849 107.4562 108.2589 108.0969 113.2271 109.6641 118.1424 109.8476 119.0315 116.3112 122.4418 98.7218 85.8591 149.4112 160.5974 102.9702 91.5899 96.6206 104.2186 117.6509 104.6513 161.1477 101.3579 99.1925 118.2029 151.2384 101.6391 85.5838 103.9238 102.8599 98.0856 97.9687 161.2818 105.8326 99.9975 101.7893 149.7343 89.3725 108.1101 102.6426 158.106 79.1356 94.3639 121.8133 100.5903 145.8762 103.8321 159.6788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 A52 A53 A54 A55 18 4 5 5 18 4 5 7 11 13 29 7 11 13 22 10 12 28 22 10 12 2 7 8 7 2 7 8 -1 -1 -1 -1 -2 -2 -2 167.7282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0784 171.6431 175.4815 180.2781 194.9688 185.7497 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 D66 D67 D68 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 13 29 1 1 6 6 29 29 1 1 1 6 6 6 13 13 13 5 5 6 6 19 19 20 20 12 12 11 27 11 14 10 10 10 8 21 8 17 16 16 9 30 9 21 7 23 22 22 22 17 26 14 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 16 16 16 16 17 17 20 20 20 20 22 22 24 24 24 25 25 28 28 4 4 4 5 5 5 5 5 5 5 5 5 10 10 6 6 6 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 18 18 22 22 22 22 12 12 20 20 14 14 27 27 28 28 28 17 17 21 21 25 25 21 21 30 30 24 24 28 28 28 27 27 30 30 11 11 11 6 13 29 6 13 29 6 13 29 14 27 18 18 18 9 15 9 15 9 15 14 24 30 14 24 30 14 24 30 7 19 23 24 23 24 13 15 21 30 28 28 25 25 24 29 30 25 25 20 20 26 27 16 16 28 28 28 28 14 29 30 10 10 20 20 55.6473 174.3118 -61.8139 -168.9688 42.5336 -57.9711 68.8075 -79.6901 179.8053 -52.0106 159.4918 58.9871 27.3901 -69.1654 55.0282 -157.7485 -67.121 -101.1815 20.7185 110.726 -127.374 14.9842 136.8842 -20.0126 -99.2956 104.1873 96.2676 16.9846 -139.5324 -141.2951 139.4219 -17.0952 62.5193 -40.8077 -87.6717 16.3481 -1.368 102.6518 25.4166 -89.8813 55.2726 -44.8677 34.3858 127.5613 34.4781 -68.7755 55.5448 -44.4196 -153.6581 2.4542 109.4687 6.1928 -102.0568 12.1661 -90.9373 -38.9149 61.3172 41.2963 -62.9967 -68.0192 40.6314 -32.752 59.709 -165.0994 70.1816 -23.3473 87.9188 -150.7464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340810938 0 0 0 0 0 0 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:-.7316,-1.5126,.2034;-.6781,-.985,1.5134;-1.0035,-2.873,.2569;-1.8149,-.8746,-.4855;.5329,-1.2171,-.4483;.5256,-1.5037,-1.3815;.0374,-.5588,-3.3737;.2774,.504,2.5395;2.9461,.7645,1.289;-1.5509,1.9374,-.8319;-1.7702,.9945,-.8127;2.7532,-1.2028,1.2314;2.0536,-1.3054,.5577;-.5733,1.9312,-.7485;2.315,-1.4625,2.0432;.4484,1.3946,2.8642;-.3592,1.8663,2.5932;-.0128,-1.5177,-3.1877;-.9292,-1.668,-2.9446;2.7162,1.7088,1.2803;1.9696,1.762,1.9086;.1028,1.2705,-3.4436;-.7205,1.6022,-3.0706;.7315,1.429,-2.7164;-2.1172,2.0812,1.8874;-2.3303,1.1477,1.9682;-1.9739,2.1964,.9269;1.1362,1.433,-.8833;.9586,.4866,-.7013;1.7785,1.6942,-.1809; 0.000000 1.413251 0.000000 1.388287 2.291094 0.000000 1.433671 2.302259 2.281020 0.000000 1.452954 2.317086 2.366370 2.373019 0.000000 2.023053 3.177853 2.626296 2.583952 0.976261 0.000000 3.781145 4.957583 4.429450 3.445645 3.039223 2.258315 0.000000 3.246843 2.045263 4.272590 3.928024 3.457512 4.412114 6.012715 0.000000 4.459732 4.030650 5.467723 5.338851 3.573330 4.258584 5.652674 2.958556 0.000000 3.694042 3.847462 4.962348 2.845561 3.800072 4.056511 3.900560 4.094346 5.108499 0.000000 2.897803 3.243815 4.085287 1.898099 3.213866 3.440330 3.498452 3.958641 5.168571 0.968250 0.000000 3.646403 3.449764 4.225138 4.891145 2.784069 3.446708 5.384865 3.279276 1.977611 5.713410 5.428453 0.000000 2.815210 2.911713 3.448668 4.029786 1.825411 2.476791 4.480863 3.218063 2.369836 5.043688 4.667896 0.976649 0.000000 3.576467 3.692089 4.927058 3.079531 3.350487 3.661554 3.669448 3.683902 4.230648 0.981185 1.521265 4.980664 4.368279 0.000000 3.559345 3.076918 4.024011 4.878184 3.073063 3.864257 5.945356 2.874927 2.434545 5.896709 5.557242 0.958449 1.516524 5.258630 0.000000 4.113874 2.959082 5.207508 4.636049 4.219130 5.141259 6.549544 0.963209 3.019370 4.237160 4.313068 3.837264 3.896976 3.792569 3.510164 0.000000 4.155372 3.065599 5.323027 4.371601 4.422051 5.285717 6.453131 1.504680 3.720159 3.627254 3.788366 4.578321 4.474874 3.349196 4.305236 0.973753 0.000000 3.466531 4.777807 3.831934 3.311083 2.809400 1.884818 0.978065 6.080513 5.831404 4.455725 3.878252 5.222873 4.282904 4.261360 5.725800 6.732065 6.707573 0.000000 3.158016 4.516973 3.421515 2.731429 2.927865 2.141633 1.532577 6.020636 6.233647 4.224742 3.512980 5.587019 4.614558 4.231253 5.953576 6.709628 6.594193 0.959971 0.000000 4.839890 4.339663 5.989684 5.506692 4.039284 4.712128 5.829016 2.997465 0.971872 4.766741 5.001931 2.912242 3.169644 3.871181 3.286425 2.784031 3.347667 6.149885 6.522341 0.000000 4.574622 3.835710 5.748950 5.196783 4.061322 4.855417 6.084613 2.200870 1.527187 4.464893 4.688425 3.140482 3.352748 3.681725 3.245769 1.833643 2.429565 6.376480 6.612204 0.977315 0.000000 4.662927 5.501759 5.664437 4.126678 3.917284 3.482414 1.831795 6.034499 5.544199 3.162335 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3.151942 5.941292 5.203996 2.771730 6.686439 6.347140 6.123064 2.842743 3.144437 5.490987 5.758532 0.000000 4.537303 5.147250 5.682011 3.702056 4.144802 3.869827 2.336276 5.805471 5.828495 2.271598 2.487588 6.224636 5.465363 2.244921 6.890263 6.068243 5.706422 3.208799 3.221154 5.602791 5.714612 0.968266 0.000000 4.397350 4.987645 5.575944 4.036898 3.557044 3.304523 2.262481 5.373393 4.709533 2.938598 3.131948 5.171584 4.519433 2.368015 5.955188 5.628188 5.493413 3.120713 3.462348 4.547075 4.872180 0.976567 1.509175 0.000000 3.968185 3.005160 5.034156 3.728282 4.675197 5.367574 6.073074 2.880734 5.268324 2.847016 2.935920 5.812327 5.361275 3.074027 5.844414 2.849430 1.955114 6.263763 5.690898 4.939817 4.167918 5.754827 5.092397 5.409876 0.000000 3.186576 2.192580 4.140426 3.061774 4.086278 4.798487 5.738125 2.561891 5.143596 2.994751 2.765798 5.363465 4.844819 3.215671 5.316217 2.847329 2.171684 5.785931 5.162646 4.994353 4.251519 5.724048 5.129897 5.403624 0.967031 0.000000 3.861764 3.202136 5.054030 3.379896 4.417642 4.986254 5.364177 3.278857 5.226389 1.917182 2.173607 5.835873 5.298437 2.252043 6.017432 3.285528 2.442165 5.662445 5.123783 4.850310 4.218648 4.892124 4.179862 4.608775 0.976891 1.517561 0.000000 3.637645 3.772767 4.947553 3.769842 2.768073 3.054096 3.409254 3.662425 2.961271 2.773622 2.982969 3.721749 3.229126 1.827047 4.452025 3.848177 3.868626 3.922385 4.082688 2.750592 2.993835 2.777106 2.883020 1.889682 4.308708 4.302918 3.733285 0.000000 2.759456 3.058974 4.016579 3.108047 1.788555 2.163449 3.077024 3.292511 2.848209 2.937054 2.820764 3.089740 2.426950 2.139191 3.768418 3.716728 3.832430 3.362975 3.479559 2.939351 3.105533 3.030618 3.168888 2.284319 4.251939 4.026616 3.784907 0.982302 0.000000 4.096643 3.964949 5.375820 4.465102 3.200571 3.656180 4.331481 3.364916 2.169955 3.463551 3.737819 3.363971 3.127484 2.490526 4.095170 3.391785 3.576360 4.783201 4.961129 1.806294 2.170339 3.695956 3.813313 2.760247 4.446331 4.504601 4.023253 0.984236 1.547879 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:-.4777,1.5833,-.4377;.8226,1.3632,-.9852;-.7836,2.9427,-.4684;-1.4306,.8872,-1.2844;-.5096,1.0189,.901;-1.428,.9983,1.2301;-3.2045,-.5257,.993;2.507,.4157,-.5659;2.4355,-.5089,2.2447;-.8681,-1.8622,-1.5711;-1.1792,-.941,-1.5757;1.723,1.2755,2.4833;.8811,1.2695,1.9747;-.4127,-1.9365,-.7054;2.2241,2.009,2.1155;3.1305,-.3147,-.6931;2.7562,-.7519,-1.481;-3.285,.4501,.9928;-3.1603,.6934,.0663;2.6111,-1.3842,1.8527;2.9397,-1.1604,.9585;-2.6979,-2.3256,.8141;-2.5187,-2.4572,-.1283;-1.7955,-2.2854,1.185;1.4319,-.8581,-2.9154;1.1468,.0415,-2.7044;.6833,-1.3996,-2.598;-.0038,-1.698,1.0593;-.1342,-.7247,1.0354;.9141,-1.8042,1.3982; 0.4852943 0.3956100 0.3769376 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 2.00D-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= 401 400 400 401 401 MxSgAt= 30 MxSgA2= 30. 1 -2.68596775e-01 -7.99779212e-03 -4.80066659e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003901761 -0.000601415 -0.001368931 0.001488284 0.005876364 0.008903864 -0.001189080 -0.008318557 -0.000598513 -0.004671467 0.005437424 -0.005046701 0.004029595 0.001890142 -0.001585993 -0.000402902 -0.000933816 0.000599250 -0.000259918 0.002393697 -0.001557365 -0.002138587 -0.005781610 -0.001986514 0.001490185 -0.003033935 0.000493271 -0.000742372 0.002480055 -0.000697541 -0.001370214 -0.004825286 0.000111792 0.004105651 0.003471361 -0.000179872 -0.004336887 -0.000951824 -0.003291053 0.001912013 0.000539006 -0.000833306 -0.001299693 -0.002060337 0.003586498 0.003493824 0.002328571 0.001611586 -0.003021275 0.001920186 -0.000040758 0.002876425 -0.002056957 -0.000150006 -0.003753352 -0.000882967 0.000936528 0.001767019 0.002018551 -0.001007559 -0.001161964 0.000461019 0.002285716 0.001353706 -0.002266430 -0.002801059 -0.003601181 0.002242769 0.001477016 0.002172836 0.001419213 0.002625488 0.001280027 0.002638519 0.003152271 -0.001288105 -0.003764474 0.000233717 -0.000388138 0.000789523 -0.003160669 0.000078637 0.002709786 -0.002269011 -0.000656658 -0.003974650 0.001478561 0.000331833 0.000836072 -0.000920708 0.008903864 0.002758518 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49736123360 -1012.49736327445 -0.000002040848 -1012.49736326305 0.000000011394 -1012.49736330757 -0.000000044516 -1012.49736330849 -0.000000000918 -1012.49736330856 -0.000000000071 -1012.49736330857 -0.000000000011 -1012.49736331 7 1.009387466057e+03 -4.577164267902e+03 1.475184058847e+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) PT19739.400S Tue Aug 1 18:33:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.991508 -0.487669 -0.368756 -0.497687 -0.970363 0.400398 0.416800 0.285139 0.363241 -0.667847 0.289180 -0.618067 0.355906 0.359760 0.240852 -0.644357 0.356904 -0.642119 0.255754 -0.713735 0.360994 -0.605640 0.265748 0.325670 -0.658105 0.262616 0.384353 -0.900242 0.379913 0.479853 -1.00000 -24.53481 -24.53328 -24.51634 -19.02274 -19.02148 -19.01649 -19.01436 -19.01320 -19.01197 -19.01095 -19.00899 -19.00071 -6.74112 -1.08229 -1.04296 -1.03363 -0.92133 -0.91432 -0.91165 -0.90503 -0.90250 -0.90220 -0.89412 -0.88949 -0.88155 -0.46249 -0.43874 -0.43427 -0.42785 -0.42169 -0.41952 -0.41791 -0.41613 -0.40835 -0.40629 -0.38342 -0.37966 -0.33705 -0.32134 -0.31246 -0.31035 -0.30158 -0.29646 -0.29558 -0.28999 -0.28617 -0.28334 -0.27824 -0.26949 -0.26425 -0.25268 -0.24525 -0.22156 -0.21796 -0.21491 -0.21381 -0.21137 -0.20862 -0.20583 -0.20419 -0.19562 0.09286 0.11169 0.12617 0.13055 0.16749 0.16841 0.17932 0.18514 0.18931 0.21421 0.21611 0.22497 0.23142 0.23340 0.23743 0.24448 0.24473 0.25138 0.26236 0.26484 0.26755 0.28048 0.28455 0.28723 0.29255 0.29837 0.30196 0.30725 0.31137 0.31662 0.32099 0.32715 0.32795 0.33413 0.33900 0.34621 0.34995 0.35307 0.35581 0.35744 0.36817 0.36915 0.37449 0.37933 0.38450 0.38969 0.39599 0.39821 0.40511 0.41915 0.41957 0.42868 0.43499 0.44071 0.44547 0.46323 0.48079 0.48614 0.50404 0.51272 0.51521 0.52398 0.52665 0.54531 0.55265 0.56398 0.58161 0.59320 0.59406 0.60941 0.61359 0.62073 0.62554 0.64487 0.65048 0.65365 0.65911 0.66951 0.67034 0.69146 0.69888 0.70996 0.71228 0.71918 0.72192 0.72666 0.74869 0.75801 0.76752 0.77161 0.78143 0.79875 0.80611 0.90162 1.04834 1.06191 1.06969 1.07800 1.08043 1.08578 1.08901 1.09418 1.10826 1.11251 1.11532 1.11991 1.13467 1.13877 1.14398 1.15203 1.16222 1.17207 1.18815 1.19020 1.20046 1.20345 1.21601 1.23609 1.23795 1.24323 1.26205 1.30442 1.32574 1.34294 1.35812 1.36837 1.38308 1.39679 1.39912 1.41043 1.41493 1.44042 1.44424 1.44787 1.45193 1.46675 1.47405 1.48083 1.48317 1.49848 1.50767 1.52106 1.53001 1.53189 1.53674 1.54569 1.55353 1.56845 1.57191 1.57709 1.59619 1.61565 1.62027 1.62528 1.64270 1.64923 1.66265 1.66412 1.68252 1.69081 1.70547 1.72006 1.73830 1.75418 1.75796 1.79004 1.81047 1.82771 1.84019 1.85209 1.85465 1.85979 1.87377 1.90472 1.91119 1.92811 1.95173 2.00055 2.12711 2.14543 2.15427 2.18162 2.19400 2.20435 2.22803 2.28747 2.30434 2.31246 2.34149 2.34641 2.35931 2.37701 2.39389 2.42712 2.43190 2.44542 2.45695 2.49187 2.50611 2.53251 2.59891 2.63956 2.65680 2.68511 2.70483 2.71187 2.76089 2.78417 2.79971 2.81818 2.82958 2.83817 2.87129 2.87949 2.89459 2.92671 2.93811 2.99058 3.18331 3.19374 3.20430 3.21250 3.21695 3.22742 3.23362 3.23757 3.24441 3.24591 3.25533 3.25751 3.26553 3.27631 3.27719 3.28443 3.29562 3.31868 3.36317 3.42610 3.43596 3.45391 3.46382 3.47144 3.49067 3.49627 3.52610 3.64710 3.78127 3.79752 3.81467 3.82183 3.82599 3.84886 3.87727 3.89829 3.91318 3.92588 3.92886 3.93287 3.95745 3.97987 4.00001 4.00425 4.01757 4.01969 4.02791 4.03198 4.03301 4.04436 4.04790 4.07534 4.09531 4.13216 4.20908 4.33266 4.35657 4.48374 4.76711 4.78647 5.11305 5.13047 5.13636 5.14881 5.16082 5.16471 5.17784 5.22381 5.27402 5.46088 5.46283 5.47887 5.48638 5.51583 5.53763 5.56043 5.57813 5.62629 5.69556 5.72861 5.74730 5.76613 5.76760 5.78231 5.79311 5.79991 5.84997 6.45981 6.47315 6.49485 6.53467 6.55440 6.58653 6.60596 6.73491 6.77110 14.67844 49.99926 50.00740 50.01125 50.01560 50.01881 50.03448 50.04444 50.08203 50.09499 66.96115 66.96387 66.97653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.948522 -0.483782 -0.342305 -0.512942 -0.909933 0.365352 0.398270 0.295394 0.358559 -0.672202 0.301143 -0.640311 0.360862 0.352072 0.243328 -0.631342 0.335547 -0.613427 0.254359 -0.694011 0.346728 -0.619884 0.276476 0.325142 -0.631414 0.270431 0.352952 -0.862002 0.372712 0.455703 -1.00000 -3.44891683e-02 3.24962356e-01 -1.74941487e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0877 0.8260 -0.4447 0.9421 -118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530 -6.9050 5.0958 1.8093 6.9406 5.2003 2.9530 -1.9807 4.7834 0.1829 29.2816 37.2934 -31.8383 -28.6719 22.7098 -1.1904 4.5203 -2348.8524 -1404.1405 -1441.0726 43.9283 126.2225 2.1608 49.5976 2.8086 -80.2937 -593.2949 -635.1943 -464.8391 54.4252 7.8159 37.0031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4973633 2.252E-9 1.621E-5 2.2570585,0.6618978,-2.9189563,-3.2751982,1.6675333,-6.8644494 C01 [X(B1F3H17O9)] -0.2102823 -0.277525 0.1271055 0.000057528 -0.000015023 -0.000024056 -0.000002671 0.000008515 0.000016962 -0.000005751 0.000002126 0.000001095 -0.000016037 -0.000007731 -0.000005430 -0.000034720 0.000021549 0.000022531 0.000005920 -0.000005150 -0.000012449 -0.000014148 0.000015675 -0.000019612 0.000007647 0.000001585 0.000002644 -0.000000003 0.000014738 -0.000027200 0.000002095 -0.000031970 -0.000014515 0.000003583 0.000015646 -0.000010633 -0.000012298 0.000016560 0.000009958 0.000002739 -0.000025455 -0.000003379 0.000004679 0.000043024 0.000030489 0.000002296 -0.000007087 -0.000009337 -0.000004925 0.000019809 -0.000007159 0.000011504 -0.000035787 0.000013438 0.000013623 0.000002645 0.000036888 -0.000000400 0.000002004 -0.000007424 0.000007877 0.000005559 0.000025562 -0.000004417 -0.000007097 -0.000003777 0.000005378 -0.000008866 0.000008646 -0.000005343 -0.000006434 0.000007387 -0.000000570 0.000005014 -0.000034358 0.000004873 0.000024875 -0.000014539 0.000010329 0.000001031 0.000005856 -0.000029001 -0.000011340 0.000007023 -0.000010628 -0.000014275 0.000005780 0.000005440 -0.000016128 -0.000003900 -0.000004599 -0.000008013 0.000003506 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:-.7375,-1.4575,.201;-.7891,-.7711,1.4522;-1.0156,-2.8103,.388;-1.775,-.8966,-.6467;.5651,-1.2174,-.3966;.5666,-1.5252,-1.3227;-.0882,-.5479,-3.3601;.2714,.5025,2.5311;2.9767,.7613,1.3589;-1.558,1.8967,-.9761;-1.7662,.9473,-.9473;2.7683,-1.1603,1.2455;2.0101,-1.2853,.6315;-.587,1.9135,-.8378;2.5135,-1.6294,2.0451;.4407,1.3885,2.8842;-.3753,1.8573,2.6261;-.2206,-1.4845,-3.1071;-1.0717,-1.4838,-2.6503;2.7633,1.7124,1.3365;2.0129,1.782,1.9608;.1085,1.3177,-3.4539;-.6988,1.6882,-3.0686;.7546,1.4565,-2.7349;-2.151,1.8839,1.8084;-2.1463,.917,1.7921;-2.0473,2.1142,.8648;1.1759,1.4365,-.8928;1.0048,.4932,-.6787;1.8129,1.7233,-.1995; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization acidity/ CONF73 gas 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:-.7375,-1.4575,.201;-.7891,-.7711,1.4522;-1.0156,-2.8103,.388;-1.775,-.8966,-.6467;.5651,-1.2174,-.3966;.5666,-1.5252,-1.3227;-.0882,-.5479,-3.3601;.2714,.5025,2.5311;2.9767,.7613,1.3589;-1.558,1.8967,-.9761;-1.7662,.9473,-.9473;2.7683,-1.1603,1.2455;2.0101,-1.2853,.6315;-.587,1.9135,-.8378;2.5135,-1.6294,2.0451;.4407,1.3885,2.8842;-.3753,1.8573,2.6261;-.2206,-1.4845,-3.1071;-1.0717,-1.4838,-2.6503;2.7633,1.7124,1.3365;2.0129,1.782,1.9608;.1085,1.3177,-3.4539;-.6988,1.6882,-3.0686;.7546,1.4565,-2.7349;-2.151,1.8839,1.8084;-2.1463,.917,1.7921;-2.0473,2.1142,.8648;1.1759,1.4365,-.8928;1.0048,.4932,-.6787;1.8129,1.7233,-.1995; Optimization acidity/ CONF73 gas 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/gas/CONF73/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 R33 1 1 1 1 4 5 5 5 6 7 7 8 9 9 10 10 10 12 12 14 16 16 17 18 20 20 22 22 24 25 25 28 28 2 3 4 5 11 6 13 29 18 18 22 16 12 20 11 14 27 13 15 28 17 21 25 19 21 30 23 24 28 26 27 29 30 1.428 1.3937 1.4524 1.4531 1.8682 0.9758 1.7747 1.7886 1.9507 0.9791 1.8784 0.9687 1.9362 0.975 0.9724 0.981 1.9172 0.9836 0.9614 1.827 0.9757 1.8653 1.9551 0.966 0.9786 1.8063 0.9683 0.9766 1.8897 0.967 0.9769 0.9823 0.9842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 2 2 2 3 3 4 1 1 1 1 6 6 13 5 12 11 11 14 9 9 13 10 8 8 17 16 6 6 7 9 9 21 16 7 7 23 22 17 17 26 10 14 14 14 24 24 29 20 1 1 1 1 1 1 4 5 5 5 5 5 5 6 9 10 10 10 12 12 12 14 16 16 16 17 18 18 18 20 20 20 21 22 22 22 24 25 25 25 27 28 28 28 28 28 28 30 3 4 5 4 5 5 11 6 13 29 13 29 29 18 20 14 27 27 13 15 15 28 17 21 21 25 7 19 19 21 30 30 20 23 24 24 28 26 27 27 25 24 29 30 29 30 30 28 109.9849 107.4562 108.2589 108.0969 113.2271 109.6641 118.1424 109.8476 119.0315 116.3112 122.4418 98.7218 85.8591 149.4112 160.5974 102.9702 91.5899 96.6206 104.2186 117.6509 104.6513 161.1477 101.3579 99.1925 118.2029 151.2384 101.6391 85.5838 103.9238 102.8599 98.0856 97.9687 161.2818 105.8326 99.9975 101.7893 149.7343 89.3725 108.1101 102.6426 158.106 79.1356 94.3639 121.8133 100.5903 145.8762 103.8321 159.6788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 A51 A52 A53 A54 A55 A56 18 4 5 5 18 4 5 5 7 11 13 29 7 11 13 29 22 10 12 28 22 10 12 28 2 7 8 7 2 7 8 7 -1 -1 -1 -1 -2 -2 -2 -2 167.7282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0784 171.6431 175.4815 180.2781 194.9688 185.7497 177.0124 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 D66 D67 D68 D69 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 13 29 1 1 6 6 29 29 1 1 1 6 6 6 13 13 13 5 5 6 6 19 19 20 20 12 12 11 27 11 14 10 10 10 8 21 8 17 16 16 9 30 9 21 7 23 22 22 22 17 26 14 24 29 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 18 18 18 18 9 9 9 9 10 10 10 10 14 14 14 16 16 16 16 17 17 20 20 20 20 22 22 24 24 24 25 25 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 10 10 6 6 6 12 12 12 12 12 12 28 28 28 28 28 28 28 28 28 18 18 22 22 22 22 12 12 20 20 14 14 27 27 28 28 28 17 17 21 21 25 25 21 21 30 30 24 24 28 28 28 27 27 30 30 30 11 11 11 6 13 29 6 13 29 6 13 29 14 27 18 18 18 9 15 9 15 9 15 14 24 30 14 24 30 14 24 30 7 19 23 24 23 24 13 15 21 30 28 28 25 25 24 29 30 25 25 20 20 26 27 16 16 28 28 28 28 14 29 30 10 10 20 20 20 55.6473 174.3118 -61.8139 -168.9688 42.5336 -57.9711 68.8075 -79.6901 179.8053 -52.0106 159.4918 58.9871 27.3901 -69.1654 55.0282 -157.7485 -67.121 -101.1815 20.7185 110.726 -127.374 14.9842 136.8842 -20.0126 -99.2956 104.1873 96.2676 16.9846 -139.5324 -141.2951 139.4219 -17.0952 62.5193 -40.8077 -87.6717 16.3481 -1.368 102.6518 25.4166 -89.8813 55.2726 -44.8677 34.3858 127.5613 34.4781 -68.7755 55.5448 -44.4196 -153.6581 2.4542 109.4687 6.1928 -102.0568 12.1661 -90.9373 -38.9149 61.3172 41.2963 -62.9967 -68.0192 40.6314 -32.752 59.709 -165.0994 70.1816 -23.3473 87.9188 -150.7464 -16.2605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00054 0.00056 0.00083 0.00105 0.00128 0.00147 0.00166 0.00181 0.00202 0.00219 0.00256 0.00293 0.00368 0.00448 0.00505 0.00523 0.00571 0.00674 0.00684 0.00743 0.00785 0.00953 0.01079 0.01101 0.01176 0.01273 0.01345 0.01372 0.01463 0.01471 0.01541 0.01611 0.01689 0.01765 0.01829 0.01859 0.01948 0.01978 0.01991 0.02108 0.02125 0.02338 0.02684 0.02881 0.03026 0.03524 0.04119 0.04960 0.05448 0.06331 0.06497 0.07031 0.07299 0.07790 0.08332 0.09526 0.09866 0.10248 0.11933 0.13767 0.14817 0.20910 0.22300 0.26244 0.27985 0.35956 0.38381 0.41661 0.43759 0.45325 0.45709 0.46137 0.46866 0.47548 0.47600 0.48534 0.49065 0.49462 0.51149 0.51258 0.51946 0.52206 0.54176 Angle between quadratic step and forces= 64.95 degrees. 1 2 3 0.00115723 0.00000230 0.00000000 0.00000416 0.00000067 0.00000067 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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.69853 2.63379 2.74472 2.74605 3.53043 1.84407 3.35370 3.37988 3.68636 1.85030 3.54959 1.83060 3.65894 1.84246 1.83754 1.85388 3.62295 1.85875 1.81684 3.45262 1.84390 3.52493 3.69463 1.82541 1.84922 3.41340 1.82976 1.84544 3.57098 1.82742 1.84606 1.85628 1.85994 1.91960 1.87546 1.88947 1.88665 1.97619 1.91400 2.06197 1.91720 2.07749 2.03001 2.13701 1.72302 1.49852 2.60772 2.80295 1.79717 1.59855 1.68635 1.81896 2.05340 1.82651 2.81256 1.76903 1.73124 2.06303 2.63961 1.77394 1.49372 1.81381 1.79524 1.71192 1.70988 2.81490 1.84713 1.74529 1.77656 2.61336 1.55985 1.88688 1.79145 2.75947 1.38118 1.64696 2.12604 1.75563 2.54602 1.81221 2.78692 2.92741 3.12551 2.99574 3.06273 3.14645 3.40285 3.24194 3.08945 0.97123 3.04231 -1.07886 -2.94906 0.74235 -1.01179 1.20092 -1.39085 3.13819 -0.90776 2.78366 1.02952 0.47805 -1.20716 0.96042 -2.75323 -1.17148 -1.76595 0.36161 1.93253 -2.22310 0.26152 2.38908 -0.34929 -1.73304 1.81841 1.68019 0.29644 -2.43530 -2.46606 2.43337 -0.29837 1.09117 -0.71223 -1.53016 0.28533 -0.02388 1.79161 0.44360 -1.56872 0.96469 -0.78309 0.60014 2.22637 0.60176 -1.20036 0.96944 -0.77527 -2.68184 0.04283 1.91059 0.10809 -1.78123 0.21234 -1.58716 -0.67919 1.07019 0.72076 -1.09950 -1.18716 0.70915 -0.57163 1.04212 -2.88153 1.22490 -0.40749 1.53447 -2.63102 -0.28380 0.00002 -0.00000 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00002 0.00008 -0.00025 0.00006 0.00011 -0.00070 -0.00039 -0.00295 0.00009 -0.00125 -0.00002 0.00073 -0.00006 -0.00001 0.00003 0.00249 0.00003 -0.00003 0.00043 -0.00006 -0.00036 0.00047 -0.00002 0.00000 0.00086 0.00014 -0.00016 0.00410 0.00005 -0.00014 0.00001 -0.00006 -0.00008 -0.00009 0.00008 -0.00004 0.00010 0.00002 -0.00048 0.00002 0.00016 0.00062 -0.00043 -0.00062 0.00036 0.00103 -0.00010 0.00018 -0.00078 -0.00162 0.00070 0.00225 0.00013 -0.00220 0.00009 -0.00016 -0.00032 0.00112 0.00114 0.00121 0.00004 0.00001 -0.00085 -0.00030 0.00067 -0.00070 -0.00003 -0.00024 -0.00281 -0.00150 0.00219 0.00001 -0.00141 0.00018 0.00020 0.00004 -0.00014 -0.00010 -0.00003 0.00033 -0.00053 0.00088 -0.00024 0.00014 -0.00085 -0.00156 0.00097 -0.00010 0.00165 0.00149 0.00160 0.00059 0.00114 0.00017 0.00056 0.00112 0.00015 0.00053 0.00109 0.00012 -0.00265 -0.00095 -0.00033 -0.00068 -0.00071 -0.00051 0.00233 -0.00048 0.00236 0.00025 0.00309 -0.00023 -0.00044 -0.00015 -0.00033 -0.00054 -0.00025 -0.00074 -0.00095 -0.00066 -0.00030 -0.00054 0.00356 0.00310 0.00492 0.00446 0.00189 0.00005 -0.00278 -0.00224 0.00316 0.00199 0.00387 0.00387 -0.00215 -0.00198 -0.00209 -0.00018 -0.00044 0.00177 0.00189 -0.00135 -0.00100 0.00020 -0.00076 -0.00007 0.00012 -0.00180 -0.00260 0.00077 0.00103 0.00046 -0.00472 -0.00365 0.00100 0.00137 0.00076 0.00016 0.00002 0.00008 -0.00025 0.00006 0.00011 -0.00070 -0.00039 -0.00295 0.00009 -0.00125 -0.00002 0.00073 -0.00006 -0.00001 0.00003 0.00249 0.00003 -0.00003 0.00043 -0.00006 -0.00036 0.00047 -0.00002 0.00000 0.00086 0.00014 -0.00016 0.00410 0.00005 -0.00014 0.00001 -0.00006 -0.00008 -0.00009 0.00008 -0.00004 0.00010 0.00002 -0.00048 0.00002 0.00016 0.00062 -0.00043 -0.00062 0.00036 0.00103 -0.00010 0.00018 -0.00078 -0.00162 0.00070 0.00225 0.00013 -0.00220 0.00009 -0.00016 -0.00032 0.00112 0.00114 0.00121 0.00004 0.00001 -0.00085 -0.00030 0.00067 -0.00070 -0.00003 -0.00024 -0.00281 -0.00150 0.00220 0.00001 -0.00141 0.00018 0.00019 0.00004 -0.00014 -0.00010 -0.00003 0.00033 -0.00053 0.00088 -0.00024 0.00014 -0.00085 -0.00156 0.00097 -0.00010 0.00165 0.00149 0.00160 0.00059 0.00114 0.00017 0.00056 0.00112 0.00015 0.00053 0.00109 0.00012 -0.00266 -0.00096 -0.00033 -0.00068 -0.00071 -0.00051 0.00233 -0.00048 0.00236 0.00025 0.00309 -0.00023 -0.00044 -0.00015 -0.00033 -0.00054 -0.00025 -0.00074 -0.00095 -0.00066 -0.00030 -0.00054 0.00356 0.00310 0.00492 0.00446 0.00189 0.00004 -0.00278 -0.00224 0.00316 0.00199 0.00387 0.00387 -0.00215 -0.00198 -0.00209 -0.00018 -0.00044 0.00178 0.00189 -0.00135 -0.00100 0.00020 -0.00076 -0.00007 0.00012 -0.00180 -0.00260 0.00077 0.00103 0.00046 -0.00472 -0.00365 0.00100 0.00137 0.00076 2.69869 2.63381 2.74480 2.74581 3.53048 1.84418 3.35300 3.37949 3.68341 1.85038 3.54833 1.83058 3.65967 1.84240 1.83753 1.85391 3.62544 1.85878 1.81681 3.45305 1.84384 3.52456 3.69510 1.82538 1.84922 3.41426 1.82989 1.84529 3.57508 1.82748 1.84592 1.85629 1.85988 1.91952 1.87537 1.88955 1.88661 1.97629 1.91402 2.06150 1.91722 2.07765 2.03063 2.13658 1.72240 1.49889 2.60875 2.80285 1.79735 1.59777 1.68473 1.81966 2.05564 1.82664 2.81035 1.76911 1.73107 2.06271 2.64073 1.77508 1.49493 1.81385 1.79525 1.71106 1.70957 2.81557 1.84643 1.74526 1.77632 2.61055 1.55835 1.88907 1.79146 2.75806 1.38136 1.64715 2.12608 1.75549 2.54592 1.81218 2.78725 2.92688 3.12639 2.99550 3.06287 3.14560 3.40129 3.24292 3.08935 0.97288 3.04380 -1.07726 -2.94848 0.74349 -1.01161 1.20148 -1.38973 3.13834 -0.90722 2.78474 1.02964 0.47539 -1.20812 0.96009 -2.75391 -1.17220 -1.76646 0.36393 1.93205 -2.22073 0.26177 2.39217 -0.34952 -1.73347 1.81826 1.67986 0.29590 -2.43555 -2.46680 2.43242 -0.29903 1.09087 -0.71277 -1.52660 0.28843 -0.01896 1.79607 0.44549 -1.56868 0.96191 -0.78533 0.60330 2.22836 0.60562 -1.19649 0.96729 -0.77725 -2.68393 0.04266 1.91015 0.10986 -1.77934 0.21099 -1.58815 -0.67899 1.06942 0.72068 -1.09938 -1.18895 0.70655 -0.57086 1.04315 -2.88107 1.22018 -0.41113 1.53548 -2.62965 -0.28304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.004285 0.001157 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.702958e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.1299410075 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) -0.0345613181 0.000000 1.428000 0.000000 1.393741 2.311305 0.000000 1.452443 2.322311 2.304283 0.000000 1.453149 2.334765 2.377316 2.375226 0.000000 2.006690 3.179028 2.661026 2.516998 0.975839 0.000000 3.732293 4.868145 4.475071 3.213942 3.107543 2.352611 0.000000 3.207575 1.977561 4.150163 4.030318 3.408163 4.364596 5.994828 0.000000 4.478743 4.066712 5.444035 5.417566 3.579526 4.269384 5.777236 2.959611 0.000000 3.648158 3.688526 4.930603 2.820974 3.813241 4.042671 3.717474 4.194166 5.225433 0.000000 2.856492 3.108924 4.057830 1.868221 3.228607 3.419904 3.297349 4.055735 5.277153 0.972385 0.000000 3.670120 3.584532 4.216072 4.928637 2.748411 3.402343 5.453941 3.263697 1.936229 5.744348 5.460007 0.000000 2.786438 2.961953 3.397003 4.013955 1.774701 2.441284 4.569326 3.134855 2.377400 5.043851 4.662297 0.983606 0.000000 3.530570 3.534410 4.899026 3.056872 3.365120 3.659242 3.559348 3.751925 4.341953 0.981029 1.528451 5.004564 4.374374 0.000000 3.741580 3.463423 4.073677 5.116087 3.150891 3.891414 6.095423 3.131804 2.530051 6.175652 5.823222 0.961431 1.539551 5.520521 0.000000 4.084992 2.868273 5.097249 4.753733 4.191647 5.118883 6.558954 0.968713 3.025082 4.376624 4.443574 3.820931 3.832335 3.896744 3.756182 0.000000 4.123120 2.908270 5.215936 4.500503 4.413061 5.284059 6.457713 1.504257 3.747352 3.791669 3.941132 4.570991 4.420886 3.470860 4.565093 0.975749 0.000000 3.348316 4.649611 3.821665 2.969082 2.834617 1.950739 0.979135 5.998215 5.933912 4.214496 3.600946 5.289900 4.358003 4.102428 5.834460 6.677300 6.637854 0.000000 2.870907 4.173483 3.315685 2.203145 2.798035 2.109094 1.531984 5.709248 6.124033 3.803530 3.048337 5.479692 4.506293 3.880905 5.909433 6.416192 6.283979 0.965963 0.000000 4.857238 4.335942 5.969438 5.597844 4.052062 4.730585 5.941167 3.016625 0.974988 4.904657 5.130029 2.874153 3.170219 3.998982 3.425263 2.809722 3.396251 6.234473 6.388814 0.000000 4.599542 3.824698 5.721436 5.321861 4.080421 4.879583 6.176934 2.234976 1.527379 4.624948 4.841025 3.120801 3.342927 3.822120 3.449017 1.865311 2.480281 6.429738 6.437555 0.978564 0.000000 4.666454 5.407291 5.750176 4.041234 3.997754 3.582483 1.878360 6.042412 5.630181 3.041706 3.151942 5.941292 5.203996 2.771730 6.686439 6.347140 6.123064 2.842743 3.144437 5.490987 5.758532 0.000000 4.537303 5.147250 5.682011 3.702056 4.144802 3.869827 2.336276 5.805471 5.828495 2.271598 2.487588 6.224636 5.465363 2.244921 6.890263 6.068243 5.706422 3.208799 3.221154 5.602791 5.714612 0.968266 0.000000 4.397350 4.987645 5.575944 4.036898 3.557044 3.304523 2.262481 5.373393 4.709533 2.938598 3.131948 5.171584 4.519433 2.368015 5.955188 5.628188 5.493413 3.120713 3.462348 4.547075 4.872180 0.976567 1.509175 0.000000 3.968185 3.005160 5.034156 3.728282 4.675197 5.367574 6.073074 2.880734 5.268324 2.847016 2.935920 5.812327 5.361275 3.074027 5.844414 2.849430 1.955114 6.263763 5.690898 4.939817 4.167918 5.754827 5.092397 5.409876 0.000000 3.186576 2.192580 4.140426 3.061774 4.086278 4.798487 5.738125 2.561891 5.143596 2.994751 2.765798 5.363465 4.844819 3.215671 5.316217 2.847329 2.171684 5.785931 5.162646 4.994353 4.251519 5.724048 5.129897 5.403624 0.967031 0.000000 3.861764 3.202136 5.054030 3.379896 4.417642 4.986254 5.364177 3.278857 5.226389 1.917182 2.173607 5.835873 5.298437 2.252043 6.017432 3.285528 2.442165 5.662445 5.123783 4.850310 4.218648 4.892124 4.179862 4.608775 0.976891 1.517561 0.000000 3.637645 3.772767 4.947553 3.769842 2.768073 3.054096 3.409254 3.662425 2.961271 2.773622 2.982969 3.721749 3.229126 1.827047 4.452025 3.848177 3.868626 3.922385 4.082688 2.750592 2.993835 2.777106 2.883020 1.889682 4.308708 4.302918 3.733285 0.000000 2.759456 3.058974 4.016579 3.108047 1.788555 2.163449 3.077024 3.292511 2.848209 2.937054 2.820764 3.089740 2.426950 2.139191 3.768418 3.716728 3.832430 3.362975 3.479559 2.939351 3.105533 3.030618 3.168888 2.284319 4.251939 4.026616 3.784907 0.982302 0.000000 4.096643 3.964949 5.375820 4.465102 3.200571 3.656180 4.331481 3.364916 2.169955 3.463551 3.737819 3.363971 3.127484 2.490526 4.095170 3.391785 3.576360 4.783201 4.961129 1.806294 2.170339 3.695956 3.813313 2.760247 4.446331 4.504601 4.023253 0.984236 1.547879 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:-.4777,1.5833,-.4377;.8226,1.3632,-.9852;-.7836,2.9427,-.4684;-1.4306,.8872,-1.2844;-.5096,1.0189,.901;-1.428,.9983,1.2301;-3.2045,-.5257,.993;2.507,.4157,-.5659;2.4355,-.5089,2.2447;-.8681,-1.8622,-1.5711;-1.1792,-.941,-1.5757;1.723,1.2755,2.4833;.8811,1.2695,1.9747;-.4127,-1.9365,-.7054;2.2241,2.009,2.1155;3.1305,-.3147,-.6931;2.7562,-.7519,-1.481;-3.285,.4501,.9928;-3.1603,.6934,.0663;2.6111,-1.3842,1.8527;2.9397,-1.1604,.9585;-2.6979,-2.3256,.8141;-2.5187,-2.4572,-.1283;-1.7955,-2.2854,1.185;1.4319,-.8581,-2.9154;1.1468,.0415,-2.7044;.6833,-1.3996,-2.598;-.0038,-1.698,1.0593;-.1342,-.7247,1.0354;.9141,-1.8042,1.3982; 0.4852943 0.3956100 0.3769376 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= 2.00D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49736330859 -1012.49736331 1 1.009387475249e+03 -4.577164271069e+03 1.475184052822e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.34% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.87D+01 1.17D+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= 3.74D+00 2.47D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 7.00D-02 2.06D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 3.36D-04 1.38D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 5.38D-07 4.91D-05. 66 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 5.86D-10 1.92D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.76D-13 5.32D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.20D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.639 1.294 93.899 0.874 0.573 92.867 116.118 0.453 113.984 1.157 0.070 111.846 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9366.800S Tue Aug 1 18:53:23 2023 -24.53481 -24.53328 -24.51634 -19.02274 -19.02148 -19.01649 -19.01436 -19.01321 -19.01197 -19.01095 -19.00899 -19.00071 -6.74112 -1.08229 -1.04296 -1.03363 -0.92133 -0.91432 -0.91165 -0.90503 -0.90250 -0.90220 -0.89412 -0.88949 -0.88155 -0.46249 -0.43874 -0.43427 -0.42785 -0.42169 -0.41952 -0.41791 -0.41613 -0.40835 -0.40629 -0.38342 -0.37966 -0.33705 -0.32134 -0.31246 -0.31035 -0.30158 -0.29646 -0.29558 -0.28999 -0.28617 -0.28334 -0.27824 -0.26949 -0.26425 -0.25268 -0.24525 -0.22156 -0.21796 -0.21491 -0.21381 -0.21137 -0.20862 -0.20583 -0.20419 -0.19562 0.09286 0.11169 0.12617 0.13055 0.16749 0.16841 0.17932 0.18514 0.18931 0.21421 0.21611 0.22497 0.23142 0.23340 0.23743 0.24448 0.24473 0.25138 0.26236 0.26484 0.26755 0.28048 0.28455 0.28723 0.29255 0.29837 0.30196 0.30725 0.31137 0.31662 0.32099 0.32715 0.32795 0.33413 0.33900 0.34621 0.34995 0.35307 0.35581 0.35744 0.36817 0.36915 0.37449 0.37933 0.38450 0.38969 0.39599 0.39821 0.40511 0.41915 0.41957 0.42868 0.43499 0.44071 0.44547 0.46323 0.48079 0.48614 0.50404 0.51272 0.51521 0.52398 0.52665 0.54531 0.55265 0.56398 0.58161 0.59320 0.59406 0.60941 0.61359 0.62073 0.62554 0.64487 0.65048 0.65365 0.65911 0.66951 0.67034 0.69146 0.69888 0.70996 0.71228 0.71918 0.72192 0.72666 0.74869 0.75801 0.76752 0.77161 0.78143 0.79875 0.80611 0.90162 1.04834 1.06191 1.06969 1.07800 1.08043 1.08578 1.08901 1.09418 1.10826 1.11251 1.11532 1.11991 1.13467 1.13877 1.14398 1.15203 1.16222 1.17207 1.18815 1.19020 1.20046 1.20345 1.21601 1.23609 1.23795 1.24323 1.26205 1.30442 1.32574 1.34294 1.35812 1.36837 1.38308 1.39679 1.39912 1.41043 1.41493 1.44042 1.44424 1.44787 1.45193 1.46675 1.47405 1.48083 1.48317 1.49848 1.50767 1.52106 1.53001 1.53189 1.53674 1.54569 1.55353 1.56845 1.57191 1.57709 1.59619 1.61565 1.62027 1.62528 1.64270 1.64923 1.66265 1.66412 1.68252 1.69081 1.70547 1.72006 1.73830 1.75418 1.75796 1.79004 1.81047 1.82771 1.84019 1.85209 1.85465 1.85979 1.87377 1.90472 1.91119 1.92811 1.95173 2.00055 2.12711 2.14543 2.15427 2.18162 2.19400 2.20435 2.22803 2.28747 2.30434 2.31246 2.34149 2.34641 2.35931 2.37701 2.39389 2.42712 2.43190 2.44542 2.45695 2.49187 2.50611 2.53251 2.59891 2.63956 2.65680 2.68511 2.70483 2.71187 2.76089 2.78417 2.79971 2.81818 2.82958 2.83817 2.87129 2.87949 2.89459 2.92671 2.93811 2.99058 3.18331 3.19374 3.20430 3.21250 3.21695 3.22742 3.23362 3.23757 3.24441 3.24591 3.25533 3.25751 3.26553 3.27631 3.27719 3.28443 3.29562 3.31868 3.36317 3.42610 3.43596 3.45391 3.46382 3.47144 3.49067 3.49627 3.52610 3.64710 3.78127 3.79752 3.81467 3.82183 3.82599 3.84886 3.87727 3.89829 3.91318 3.92588 3.92886 3.93287 3.95745 3.97987 4.00001 4.00425 4.01757 4.01969 4.02791 4.03198 4.03301 4.04436 4.04790 4.07534 4.09531 4.13216 4.20908 4.33266 4.35657 4.48374 4.76711 4.78647 5.11305 5.13047 5.13636 5.14881 5.16082 5.16471 5.17784 5.22381 5.27402 5.46088 5.46283 5.47887 5.48638 5.51583 5.53763 5.56043 5.57813 5.62629 5.69556 5.72861 5.74730 5.76613 5.76760 5.78231 5.79311 5.79991 5.84997 6.45981 6.47315 6.49485 6.53467 6.55440 6.58653 6.60596 6.73491 6.77110 14.67844 49.99926 50.00740 50.01125 50.01560 50.01881 50.03448 50.04444 50.08203 50.09499 66.96115 66.96387 66.97653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.948522 -0.483782 -0.342305 -0.512942 -0.909932 0.365352 0.398270 0.295394 0.358559 -0.672202 0.301143 -0.640311 0.360862 0.352072 0.243328 -0.631343 0.335547 -0.613427 0.254359 -0.694011 0.346728 -0.619884 0.276476 0.325142 -0.631414 0.270431 0.352952 -0.862002 0.372712 0.455703 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 0.948522 -0.483782 -0.342305 -0.512942 -0.544580 -0.018987 -0.036120 -0.000402 0.039202 0.011276 -0.018266 -0.008030 -0.033586 -1.00000 -3.44894198e-02 3.24962210e-01 -1.74941383e-01 1.01638876e+02 1.29417563e+00 9.38986400e+01 8.73763273e-01 5.73047337e-01 9.28672532e+01 -5.5062 -4.5276 -0.0008 -0.0000 0.0004 2.3473 41.6784 46.0925 51.5647 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 41.6119 46.0861 51.5623 55.9258 61.1413 67.8367 74.8215 76.7949 81.6524 90.3129 98.3078 120.7857 153.9328 155.6758 164.7148 175.9838 187.6957 203.8923 206.7346 216.2829 220.0998 222.0354 244.2957 269.1047 323.3742 344.8109 362.2312 384.0716 393.3800 403.5484 422.3103 434.6432 466.6775 486.4124 496.5154 511.5118 526.6427 530.2404 551.6526 561.5660 613.8151 622.0895 652.9042 662.9743 709.4675 725.5168 747.3074 755.1617 779.6348 803.2955 833.0113 867.1156 894.5862 917.5106 950.4832 994.2870 1047.9502 1093.2671 1300.6765 1673.7895 1697.2496 1699.7813 1701.7194 1714.6487 1717.9970 1734.6848 1744.6352 3416.3452 3424.9264 3476.7827 3504.8900 3541.8901 3560.9275 3588.8184 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF73 gas Redundant internal coordinates found in file. 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2.139191 3.768418 3.716728 3.832430 3.362975 3.479559 2.939351 3.105533 3.030618 3.168888 2.284319 4.251939 4.026616 3.784907 0.982302 0.000000 4.096643 3.964949 5.375820 4.465102 3.200571 3.656180 4.331481 3.364916 2.169955 3.463551 3.737819 3.363971 3.127484 2.490526 4.095170 3.391785 3.576360 4.783201 4.961129 1.806294 2.170339 3.695956 3.813313 2.760247 4.446331 4.504601 4.023253 0.984236 1.547879 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:-.4777,1.5833,-.4377;.8226,1.3632,-.9852;-.7836,2.9427,-.4684;-1.4306,.8872,-1.2844;-.5096,1.0189,.901;-1.428,.9983,1.2301;-3.2045,-.5257,.993;2.507,.4157,-.5659;2.4355,-.5089,2.2447;-.8681,-1.8622,-1.5711;-1.1792,-.941,-1.5757;1.723,1.2755,2.4833;.8811,1.2695,1.9747;-.4127,-1.9365,-.7054;2.2241,2.009,2.1155;3.1305,-.3147,-.6931;2.7562,-.7519,-1.481;-3.285,.4501,.9928;-3.1603,.6934,.0663;2.6111,-1.3842,1.8527;2.9397,-1.1604,.9585;-2.6979,-2.3256,.8141;-2.5187,-2.4572,-.1283;-1.7955,-2.2854,1.185;1.4319,-.8581,-2.9154;1.1468,.0415,-2.7044;.6833,-1.3996,-2.598;-.0038,-1.698,1.0593;-.1342,-.7247,1.0354;.9141,-1.8042,1.3982; 0.4852943 0.3956100 0.3769376 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= 2.00D-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= 401 400 400 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49736330855 -1012.49736331 1 1.009387461636e+03 -4.577164265524e+03 1.475184060890e+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. PT89.800S Tue Aug 1 18:53:35 2023 -24.53481 -24.53328 -24.51634 -19.02274 -19.02148 -19.01649 -19.01436 -19.01320 -19.01197 -19.01095 -19.00899 -19.00071 -6.74112 -1.08229 -1.04296 -1.03363 -0.92133 -0.91432 -0.91165 -0.90503 -0.90250 -0.90220 -0.89412 -0.88949 -0.88155 -0.46249 -0.43874 -0.43427 -0.42785 -0.42169 -0.41952 -0.41791 -0.41613 -0.40835 -0.40629 -0.38342 -0.37966 -0.33705 -0.32134 -0.31246 -0.31035 -0.30158 -0.29646 -0.29558 -0.28999 -0.28617 -0.28334 -0.27824 -0.26949 -0.26425 -0.25268 -0.24525 -0.22156 -0.21796 -0.21491 -0.21381 -0.21137 -0.20862 -0.20583 -0.20419 -0.19562 0.09286 0.11169 0.12617 0.13055 0.16749 0.16841 0.17932 0.18514 0.18931 0.21421 0.21611 0.22497 0.23142 0.23340 0.23743 0.24448 0.24473 0.25138 0.26236 0.26484 0.26755 0.28048 0.28455 0.28723 0.29255 0.29837 0.30196 0.30725 0.31137 0.31662 0.32099 0.32715 0.32795 0.33413 0.33900 0.34621 0.34995 0.35307 0.35581 0.35744 0.36817 0.36915 0.37449 0.37933 0.38450 0.38969 0.39599 0.39821 0.40511 0.41915 0.41957 0.42868 0.43499 0.44071 0.44547 0.46323 0.48079 0.48614 0.50404 0.51272 0.51521 0.52398 0.52665 0.54531 0.55265 0.56398 0.58161 0.59320 0.59406 0.60941 0.61359 0.62073 0.62554 0.64487 0.65048 0.65365 0.65911 0.66951 0.67034 0.69146 0.69888 0.70996 0.71228 0.71918 0.72192 0.72666 0.74869 0.75801 0.76752 0.77161 0.78143 0.79875 0.80611 0.90162 1.04834 1.06191 1.06969 1.07800 1.08043 1.08578 1.08901 1.09418 1.10826 1.11251 1.11532 1.11991 1.13467 1.13877 1.14398 1.15203 1.16222 1.17207 1.18815 1.19020 1.20046 1.20345 1.21601 1.23609 1.23795 1.24323 1.26205 1.30442 1.32574 1.34294 1.35812 1.36837 1.38308 1.39679 1.39912 1.41043 1.41493 1.44042 1.44424 1.44787 1.45193 1.46675 1.47405 1.48083 1.48317 1.49848 1.50767 1.52106 1.53001 1.53189 1.53674 1.54569 1.55353 1.56845 1.57191 1.57709 1.59619 1.61565 1.62027 1.62528 1.64270 1.64923 1.66265 1.66412 1.68252 1.69081 1.70547 1.72006 1.73830 1.75418 1.75796 1.79004 1.81047 1.82771 1.84019 1.85209 1.85465 1.85979 1.87377 1.90472 1.91119 1.92811 1.95173 2.00055 2.12711 2.14543 2.15427 2.18162 2.19400 2.20435 2.22803 2.28747 2.30434 2.31246 2.34149 2.34641 2.35931 2.37701 2.39389 2.42712 2.43190 2.44542 2.45695 2.49187 2.50611 2.53251 2.59891 2.63956 2.65680 2.68511 2.70483 2.71187 2.76089 2.78417 2.79971 2.81818 2.82958 2.83817 2.87129 2.87949 2.89459 2.92671 2.93811 2.99058 3.18331 3.19374 3.20430 3.21250 3.21695 3.22742 3.23362 3.23757 3.24441 3.24591 3.25533 3.25751 3.26553 3.27631 3.27719 3.28443 3.29562 3.31868 3.36317 3.42610 3.43596 3.45391 3.46382 3.47144 3.49067 3.49627 3.52610 3.64710 3.78127 3.79752 3.81467 3.82183 3.82599 3.84886 3.87727 3.89829 3.91318 3.92588 3.92886 3.93287 3.95745 3.97987 4.00001 4.00425 4.01757 4.01969 4.02791 4.03198 4.03301 4.04436 4.04790 4.07534 4.09531 4.13216 4.20908 4.33266 4.35657 4.48374 4.76711 4.78647 5.11305 5.13047 5.13636 5.14881 5.16082 5.16471 5.17784 5.22381 5.27402 5.46088 5.46283 5.47887 5.48638 5.51583 5.53763 5.56043 5.57813 5.62629 5.69556 5.72861 5.74730 5.76613 5.76760 5.78231 5.79311 5.79991 5.84997 6.45981 6.47315 6.49486 6.53467 6.55440 6.58653 6.60596 6.73491 6.77110 14.67844 49.99926 50.00740 50.01125 50.01560 50.01881 50.03448 50.04444 50.08203 50.09499 66.96115 66.96387 66.97653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.948522 -0.483782 -0.342305 -0.512942 -0.909933 0.365352 0.398270 0.295394 0.358559 -0.672202 0.301143 -0.640310 0.360862 0.352072 0.243328 -0.631342 0.335547 -0.613426 0.254359 -0.694011 0.346728 -0.619884 0.276476 0.325142 -0.631414 0.270431 0.352952 -0.862001 0.372712 0.455703 -1.00000 -0.0877 0.8260 -0.4447 0.9421 -118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530 -6.9050 5.0958 1.8093 6.9406 5.2003 2.9530 -1.9807 4.7834 0.1829 29.2816 37.2935 -31.8383 -28.6719 22.7098 -1.1904 4.5203 -2348.8524 -1404.1405 -1441.0726 43.9283 126.2225 2.1608 49.5976 2.8086 -80.2937 -593.2949 -635.1943 -464.8391 54.4252 7.8159 37.0030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF73 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4973633 RMSD=2.227e-09 Dipole=-0.2102822,-0.277525,0.1271057 Quadrupole=2.2570581,0.6618984,-2.9189565,-3.2751985,1.6675324,-6.8644478 PG=C01 [X(B1F3H17O9)] 0 -0.7375155474 -1.4574607113 0.2010009474 0 -0.7890697024 -0.7711392391 1.4521956718 0 -1.0155609283 -2.8103253136 0.3879821217 0 -1.7750397289 -0.8965860138 -0.6466741394 0 0.5651050387 -1.2173766726 -0.3966443931 0 0.5665788874 -1.5251867169 -1.3226638108 0 -0.0882118726 -0.5479252168 -3.3600609763 0 0.2714472348 0.5024835173 2.5310548039 0 2.9766950273 0.7613292826 1.3589069656 0 -1.5580384912 1.8966691374 -0.9761179728 0 -1.7661999512 0.9472630228 -0.9473287508 0 2.7682730008 -1.1603039941 1.2454752558 0 2.0100810694 -1.2852561536 0.6314610577 0 -0.5869542916 1.9134648562 -0.8378049895 0 2.5135213351 -1.6294459296 2.0450730371 0 0.4406846615 1.3885314197 2.884158662 0 -0.3752648012 1.8572940213 2.6261380465 0 -0.2205976649 -1.4844998117 -3.1070630828 0 -1.0717256832 -1.4838008428 -2.6502645457 0 2.7632563132 1.7124034966 1.3364809104 0 2.012915284 1.7820064302 1.960765811 0 0.1085361173 1.3177444339 -3.4538892007 0 -0.69882281 1.6882297408 -3.0685948822 0 0.7546256312 1.4564613987 -2.7348564323 0 -2.1509711326 1.8839122322 1.8084410123 0 -2.1462638523 0.9170314488 1.7920645086 0 -2.0473065133 2.1142453755 0.8647689788 0 1.1758737984 1.4364860201 -0.8928328995 0 1.0047900633 0.4931882725 -0.6787349927 0 1.8128770516 1.7233488497 -0.1995385604 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 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:-.7375,-1.4575,.201;-.7891,-.7711,1.4522;-1.0156,-2.8103,.388;-1.775,-.8966,-.6467;.5651,-1.2174,-.3966;.5666,-1.5252,-1.3227;-.0882,-.5479,-3.3601;.2714,.5025,2.5311;2.9767,.7613,1.3589;-1.558,1.8967,-.9761;-1.7662,.9473,-.9473;2.7683,-1.1603,1.2455;2.0101,-1.2853,.6315;-.587,1.9135,-.8378;2.5135,-1.6294,2.0451;.4407,1.3885,2.8842;-.3753,1.8573,2.6261;-.2206,-1.4845,-3.1071;-1.0717,-1.4838,-2.6503;2.7633,1.7124,1.3365;2.0129,1.782,1.9608;.1085,1.3177,-3.4539;-.6988,1.6882,-3.0686;.7546,1.4565,-2.7349;-2.151,1.8839,1.8084;-2.1463,.917,1.7921;-2.0473,2.1142,.8648;1.1759,1.4365,-.8928;1.0048,.4932,-.6787;1.8129,1.7233,-.1995; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF73 gas 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 1080.1299410075 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) -0.0345613181 0.000000 1.428000 0.000000 1.393741 2.311305 0.000000 1.452443 2.322311 2.304283 0.000000 1.453149 2.334765 2.377316 2.375226 0.000000 2.006690 3.179028 2.661026 2.516998 0.975839 0.000000 3.732293 4.868145 4.475071 3.213942 3.107543 2.352611 0.000000 3.207575 1.977561 4.150163 4.030318 3.408163 4.364596 5.994828 0.000000 4.478743 4.066712 5.444035 5.417566 3.579526 4.269384 5.777236 2.959611 0.000000 3.648158 3.688526 4.930603 2.820974 3.813241 4.042671 3.717474 4.194166 5.225433 0.000000 2.856492 3.108924 4.057830 1.868221 3.228607 3.419904 3.297349 4.055735 5.277153 0.972385 0.000000 3.670120 3.584532 4.216072 4.928637 2.748411 3.402343 5.453941 3.263697 1.936229 5.744348 5.460007 0.000000 2.786438 2.961953 3.397003 4.013955 1.774701 2.441284 4.569326 3.134855 2.377400 5.043851 4.662297 0.983606 0.000000 3.530570 3.534410 4.899026 3.056872 3.365120 3.659242 3.559348 3.751925 4.341953 0.981029 1.528451 5.004564 4.374374 0.000000 3.741580 3.463423 4.073677 5.116087 3.150891 3.891414 6.095423 3.131804 2.530051 6.175652 5.823222 0.961431 1.539551 5.520521 0.000000 4.084992 2.868273 5.097249 4.753733 4.191647 5.118883 6.558954 0.968713 3.025082 4.376624 4.443574 3.820931 3.832335 3.896744 3.756182 0.000000 4.123120 2.908270 5.215936 4.500503 4.413061 5.284059 6.457713 1.504257 3.747352 3.791669 3.941132 4.570991 4.420886 3.470860 4.565093 0.975749 0.000000 3.348316 4.649611 3.821665 2.969082 2.834617 1.950739 0.979135 5.998215 5.933912 4.214496 3.600946 5.289900 4.358003 4.102428 5.834460 6.677300 6.637854 0.000000 2.870907 4.173483 3.315685 2.203145 2.798035 2.109094 1.531984 5.709248 6.124033 3.803530 3.048337 5.479692 4.506293 3.880905 5.909433 6.416192 6.283979 0.965963 0.000000 4.857238 4.335942 5.969438 5.597844 4.052062 4.730585 5.941167 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5.268324 2.847016 2.935920 5.812327 5.361275 3.074027 5.844414 2.849430 1.955114 6.263763 5.690898 4.939817 4.167918 5.754827 5.092397 5.409876 0.000000 3.186576 2.192580 4.140426 3.061774 4.086278 4.798487 5.738125 2.561891 5.143596 2.994751 2.765798 5.363465 4.844819 3.215671 5.316217 2.847329 2.171684 5.785931 5.162646 4.994353 4.251519 5.724048 5.129897 5.403624 0.967031 0.000000 3.861764 3.202136 5.054030 3.379896 4.417642 4.986254 5.364177 3.278857 5.226389 1.917182 2.173607 5.835873 5.298437 2.252043 6.017432 3.285528 2.442165 5.662445 5.123783 4.850310 4.218648 4.892124 4.179862 4.608775 0.976891 1.517561 0.000000 3.637645 3.772767 4.947553 3.769842 2.768073 3.054096 3.409254 3.662425 2.961271 2.773622 2.982969 3.721749 3.229126 1.827047 4.452025 3.848177 3.868626 3.922385 4.082688 2.750592 2.993835 2.777106 2.883020 1.889682 4.308708 4.302918 3.733285 0.000000 2.759456 3.058974 4.016579 3.108047 1.788555 2.163449 3.077024 3.292511 2.848209 2.937054 2.820764 3.089740 2.426950 2.139191 3.768418 3.716728 3.832430 3.362975 3.479559 2.939351 3.105533 3.030618 3.168888 2.284319 4.251939 4.026616 3.784907 0.982302 0.000000 4.096643 3.964949 5.375820 4.465102 3.200571 3.656180 4.331481 3.364916 2.169955 3.463551 3.737819 3.363971 3.127484 2.490526 4.095170 3.391785 3.576360 4.783201 4.961129 1.806294 2.170339 3.695956 3.813313 2.760247 4.446331 4.504601 4.023253 0.984236 1.547879 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:-.4777,1.5833,-.4377;.8226,1.3632,-.9852;-.7836,2.9427,-.4684;-1.4306,.8872,-1.2844;-.5096,1.0189,.901;-1.428,.9983,1.2301;-3.2045,-.5257,.993;2.507,.4157,-.5659;2.4355,-.5089,2.2447;-.8681,-1.8622,-1.5711;-1.1792,-.941,-1.5757;1.723,1.2755,2.4833;.8811,1.2695,1.9747;-.4127,-1.9365,-.7054;2.2241,2.009,2.1155;3.1305,-.3147,-.6931;2.7562,-.7519,-1.481;-3.285,.4501,.9928;-3.1603,.6934,.0663;2.6111,-1.3842,1.8527;2.9397,-1.1604,.9585;-2.6979,-2.3256,.8141;-2.5187,-2.4572,-.1283;-1.7955,-2.2854,1.185;1.4319,-.8581,-2.9154;1.1468,.0415,-2.7044;.6833,-1.3996,-2.598;-.0038,-1.698,1.0593;-.1342,-.7247,1.0354;.9141,-1.8042,1.3982; 0.4852943 0.3956100 0.3769376 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= 2.00D-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= 401 400 400 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49736330856 -1012.49736331 1 1.009387461636e+03 -4.577164265524e+03 1.475184060890e+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. PT4102.500S Tue Aug 1 19:03:20 2023 -24.53481 -24.53328 -24.51634 -19.02274 -19.02148 -19.01649 -19.01436 -19.01320 -19.01197 -19.01095 -19.00899 -19.00071 -6.74112 -1.08229 -1.04296 -1.03363 -0.92133 -0.91432 -0.91165 -0.90503 -0.90250 -0.90220 -0.89412 -0.88949 -0.88155 -0.46249 -0.43874 -0.43427 -0.42785 -0.42169 -0.41952 -0.41791 -0.41613 -0.40835 -0.40629 -0.38342 -0.37966 -0.33705 -0.32134 -0.31246 -0.31035 -0.30158 -0.29646 -0.29558 -0.28999 -0.28617 -0.28334 -0.27824 -0.26949 -0.26425 -0.25268 -0.24525 -0.22156 -0.21796 -0.21491 -0.21381 -0.21137 -0.20862 -0.20583 -0.20419 -0.19562 0.09286 0.11169 0.12617 0.13055 0.16749 0.16841 0.17932 0.18514 0.18931 0.21421 0.21611 0.22497 0.23142 0.23340 0.23743 0.24448 0.24473 0.25138 0.26236 0.26484 0.26755 0.28048 0.28455 0.28723 0.29255 0.29837 0.30196 0.30725 0.31137 0.31662 0.32099 0.32715 0.32795 0.33413 0.33900 0.34621 0.34995 0.35307 0.35581 0.35744 0.36817 0.36915 0.37449 0.37933 0.38450 0.38969 0.39599 0.39821 0.40511 0.41915 0.41957 0.42868 0.43499 0.44071 0.44547 0.46323 0.48079 0.48614 0.50404 0.51272 0.51521 0.52398 0.52665 0.54531 0.55265 0.56398 0.58161 0.59320 0.59406 0.60941 0.61359 0.62073 0.62554 0.64487 0.65048 0.65365 0.65911 0.66951 0.67034 0.69146 0.69888 0.70996 0.71228 0.71918 0.72192 0.72666 0.74869 0.75801 0.76752 0.77161 0.78143 0.79875 0.80611 0.90162 1.04834 1.06191 1.06969 1.07800 1.08043 1.08578 1.08901 1.09418 1.10826 1.11251 1.11532 1.11991 1.13467 1.13877 1.14398 1.15203 1.16222 1.17207 1.18815 1.19020 1.20046 1.20345 1.21601 1.23609 1.23795 1.24323 1.26205 1.30442 1.32574 1.34294 1.35812 1.36837 1.38308 1.39679 1.39912 1.41043 1.41493 1.44042 1.44424 1.44787 1.45193 1.46675 1.47405 1.48083 1.48317 1.49848 1.50767 1.52106 1.53001 1.53189 1.53674 1.54569 1.55353 1.56845 1.57191 1.57709 1.59619 1.61565 1.62027 1.62528 1.64270 1.64923 1.66265 1.66412 1.68252 1.69081 1.70547 1.72006 1.73830 1.75418 1.75796 1.79004 1.81047 1.82771 1.84019 1.85209 1.85465 1.85979 1.87377 1.90472 1.91119 1.92811 1.95173 2.00055 2.12711 2.14543 2.15427 2.18162 2.19400 2.20435 2.22803 2.28747 2.30434 2.31246 2.34149 2.34641 2.35931 2.37701 2.39389 2.42712 2.43190 2.44542 2.45695 2.49187 2.50611 2.53251 2.59891 2.63956 2.65680 2.68511 2.70483 2.71187 2.76089 2.78417 2.79971 2.81818 2.82958 2.83817 2.87129 2.87949 2.89459 2.92671 2.93811 2.99058 3.18331 3.19374 3.20430 3.21250 3.21695 3.22742 3.23362 3.23757 3.24441 3.24591 3.25533 3.25751 3.26553 3.27631 3.27719 3.28443 3.29562 3.31868 3.36317 3.42610 3.43596 3.45391 3.46382 3.47144 3.49067 3.49627 3.52610 3.64710 3.78127 3.79752 3.81467 3.82183 3.82599 3.84886 3.87727 3.89829 3.91318 3.92588 3.92886 3.93287 3.95745 3.97987 4.00001 4.00425 4.01757 4.01969 4.02791 4.03198 4.03301 4.04436 4.04790 4.07534 4.09531 4.13216 4.20908 4.33266 4.35657 4.48374 4.76711 4.78647 5.11305 5.13047 5.13636 5.14881 5.16082 5.16471 5.17784 5.22381 5.27402 5.46088 5.46283 5.47887 5.48638 5.51583 5.53763 5.56043 5.57813 5.62629 5.69556 5.72861 5.74730 5.76613 5.76760 5.78231 5.79311 5.79991 5.84997 6.45981 6.47315 6.49486 6.53467 6.55440 6.58653 6.60596 6.73491 6.77110 14.67844 49.99926 50.00740 50.01125 50.01560 50.01881 50.03448 50.04444 50.08203 50.09499 66.96115 66.96387 66.97653 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.948522 -0.483782 -0.342305 -0.512942 -0.909933 0.365352 0.398270 0.295394 0.358559 -0.672202 0.301143 -0.640310 0.360862 0.352072 0.243328 -0.631342 0.335547 -0.613426 0.254359 -0.694011 0.346728 -0.619884 0.276476 0.325142 -0.631414 0.270431 0.352952 -0.862001 0.372712 0.455703 -1.00000 -0.0877 0.8260 -0.4447 0.9421 -118.3882 -106.3874 -109.6739 6.9406 5.2003 2.9530 -6.9050 5.0958 1.8093 6.9406 5.2003 2.9530 -1.9807 4.7834 0.1829 29.2816 37.2935 -31.8383 -28.6719 22.7098 -1.1904 4.5203 -2348.8524 -1404.1405 -1441.0726 43.9283 126.2225 2.1608 49.5976 2.8086 -80.2937 -593.2949 -635.1943 -464.8391 54.4252 7.8159 37.0030 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF73 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4973633 RMSD=2.227e-09 Dipole=-0.2102822,-0.277525,0.1271057 Quadrupole=2.2570581,0.6618984,-2.9189565,-3.2751985,1.6675324,-6.8644478 PG=C01 [X(B1F3H17O9)] 0 -0.7375155474 -1.4574607113 0.2010009474 0 -0.7890697024 -0.7711392391 1.4521956718 0 -1.0155609283 -2.8103253136 0.3879821217 0 -1.7750397289 -0.8965860138 -0.6466741394 0 0.5651050387 -1.2173766726 -0.3966443931 0 0.5665788874 -1.5251867169 -1.3226638108 0 -0.0882118726 -0.5479252168 -3.3600609763 0 0.2714472348 0.5024835173 2.5310548039 0 2.9766950273 0.7613292826 1.3589069656 0 -1.5580384912 1.8966691374 -0.9761179728 0 -1.7661999512 0.9472630228 -0.9473287508 0 2.7682730008 -1.1603039941 1.2454752558 0 2.0100810694 -1.2852561536 0.6314610577 0 -0.5869542916 1.9134648562 -0.8378049895 0 2.5135213351 -1.6294459296 2.0450730371 0 0.4406846615 1.3885314197 2.884158662 0 -0.3752648012 1.8572940213 2.6261380465 0 -0.2205976649 -1.4844998117 -3.1070630828 0 -1.0717256832 -1.4838008428 -2.6502645457 0 2.7632563132 1.7124034966 1.3364809104 0 2.012915284 1.7820064302 1.960765811 0 0.1085361173 1.3177444339 -3.4538892007 0 -0.69882281 1.6882297408 -3.0685948822 0 0.7546256312 1.4564613987 -2.7348564323 0 -2.1509711326 1.8839122322 1.8084410123 0 -2.1462638523 0.9170314488 1.7920645086 0 -2.0473065133 2.1142453755 0.8647689788 0 1.1758737984 1.4364860201 -0.8928328995 0 1.0047900633 0.4931882725 -0.6787349927 0 1.8128770516 1.7233488497 -0.1995385604 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 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:-.7375,-1.4575,.201;-.7891,-.7711,1.4522;-1.0156,-2.8103,.388;-1.775,-.8966,-.6467;.5651,-1.2174,-.3966;.5666,-1.5252,-1.3227;-.0882,-.5479,-3.3601;.2714,.5025,2.5311;2.9767,.7613,1.3589;-1.558,1.8967,-.9761;-1.7662,.9473,-.9473;2.7683,-1.1603,1.2455;2.0101,-1.2853,.6315;-.587,1.9135,-.8378;2.5135,-1.6294,2.0451;.4407,1.3885,2.8842;-.3753,1.8573,2.6261;-.2206,-1.4845,-3.1071;-1.0717,-1.4838,-2.6503;2.7633,1.7124,1.3365;2.0129,1.782,1.9608;.1085,1.3177,-3.4539;-.6988,1.6882,-3.0686;.7546,1.4565,-2.7349;-2.151,1.8839,1.8084;-2.1463,.917,1.7921;-2.0473,2.1142,.8648;1.1759,1.4365,-.8928;1.0048,.4932,-.6787;1.8129,1.7233,-.1995; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF73 gas 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 1080.1299410075 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) -0.0345613181 0.000000 1.428000 0.000000 1.393741 2.311305 0.000000 1.452443 2.322311 2.304283 0.000000 1.453149 2.334765 2.377316 2.375226 0.000000 2.006690 3.179028 2.661026 2.516998 0.975839 0.000000 3.732293 4.868145 4.475071 3.213942 3.107543 2.352611 0.000000 3.207575 1.977561 4.150163 4.030318 3.408163 4.364596 5.994828 0.000000 4.478743 4.066712 5.444035 5.417566 3.579526 4.269384 5.777236 2.959611 0.000000 3.648158 3.688526 4.930603 2.820974 3.813241 4.042671 3.717474 4.194166 5.225433 0.000000 2.856492 3.108924 4.057830 1.868221 3.228607 3.419904 3.297349 4.055735 5.277153 0.972385 0.000000 3.670120 3.584532 4.216072 4.928637 2.748411 3.402343 5.453941 3.263697 1.936229 5.744348 5.460007 0.000000 2.786438 2.961953 3.397003 4.013955 1.774701 2.441284 4.569326 3.134855 2.377400 5.043851 4.662297 0.983606 0.000000 3.530570 3.534410 4.899026 3.056872 3.365120 3.659242 3.559348 3.751925 4.341953 0.981029 1.528451 5.004564 4.374374 0.000000 3.741580 3.463423 4.073677 5.116087 3.150891 3.891414 6.095423 3.131804 2.530051 6.175652 5.823222 0.961431 1.539551 5.520521 0.000000 4.084992 2.868273 5.097249 4.753733 4.191647 5.118883 6.558954 0.968713 3.025082 4.376624 4.443574 3.820931 3.832335 3.896744 3.756182 0.000000 4.123120 2.908270 5.215936 4.500503 4.413061 5.284059 6.457713 1.504257 3.747352 3.791669 3.941132 4.570991 4.420886 3.470860 4.565093 0.975749 0.000000 3.348316 4.649611 3.821665 2.969082 2.834617 1.950739 0.979135 5.998215 5.933912 4.214496 3.600946 5.289900 4.358003 4.102428 5.834460 6.677300 6.637854 0.000000 2.870907 4.173483 3.315685 2.203145 2.798035 2.109094 1.531984 5.709248 6.124033 3.803530 3.048337 5.479692 4.506293 3.880905 5.909433 6.416192 6.283979 0.965963 0.000000 4.857238 4.335942 5.969438 5.597844 4.052062 4.730585 5.941167 3.016625 0.974988 4.904657 5.130029 2.874153 3.170219 3.998982 3.425263 2.809722 3.396251 6.234473 6.388814 0.000000 4.599542 3.824698 5.721436 5.321861 4.080421 4.879583 6.176934 2.234976 1.527379 4.624948 4.841025 3.120801 3.342927 3.822120 3.449017 1.865311 2.480281 6.429738 6.437555 0.978564 0.000000 4.666454 5.407291 5.750176 4.041234 3.997754 3.582483 1.878360 6.042412 5.630181 3.041706 3.151942 5.941292 5.203996 2.771730 6.686439 6.347140 6.123064 2.842743 3.144437 5.490987 5.758532 0.000000 4.537303 5.147250 5.682011 3.702056 4.144802 3.869827 2.336276 5.805471 5.828495 2.271598 2.487588 6.224636 5.465363 2.244921 6.890263 6.068243 5.706422 3.208799 3.221154 5.602791 5.714612 0.968266 0.000000 4.397350 4.987645 5.575944 4.036898 3.557044 3.304523 2.262481 5.373393 4.709533 2.938598 3.131948 5.171584 4.519433 2.368015 5.955188 5.628188 5.493413 3.120713 3.462348 4.547075 4.872180 0.976567 1.509175 0.000000 3.968185 3.005160 5.034156 3.728282 4.675197 5.367574 6.073074 2.880734 5.268324 2.847016 2.935920 5.812327 5.361275 3.074027 5.844414 2.849430 1.955114 6.263763 5.690898 4.939817 4.167918 5.754827 5.092397 5.409876 0.000000 3.186576 2.192580 4.140426 3.061774 4.086278 4.798487 5.738125 2.561891 5.143596 2.994751 2.765798 5.363465 4.844819 3.215671 5.316217 2.847329 2.171684 5.785931 5.162646 4.994353 4.251519 5.724048 5.129897 5.403624 0.967031 0.000000 3.861764 3.202136 5.054030 3.379896 4.417642 4.986254 5.364177 3.278857 5.226389 1.917182 2.173607 5.835873 5.298437 2.252043 6.017432 3.285528 2.442165 5.662445 5.123783 4.850310 4.218648 4.892124 4.179862 4.608775 0.976891 1.517561 0.000000 3.637645 3.772767 4.947553 3.769842 2.768073 3.054096 3.409254 3.662425 2.961271 2.773622 2.982969 3.721749 3.229126 1.827047 4.452025 3.848177 3.868626 3.922385 4.082688 2.750592 2.993835 2.777106 2.883020 1.889682 4.308708 4.302918 3.733285 0.000000 2.759456 3.058974 4.016579 3.108047 1.788555 2.163449 3.077024 3.292511 2.848209 2.937054 2.820764 3.089740 2.426950 2.139191 3.768418 3.716728 3.832430 3.362975 3.479559 2.939351 3.105533 3.030618 3.168888 2.284319 4.251939 4.026616 3.784907 0.982302 0.000000 4.096643 3.964949 5.375820 4.465102 3.200571 3.656180 4.331481 3.364916 2.169955 3.463551 3.737819 3.363971 3.127484 2.490526 4.095170 3.391785 3.576360 4.783201 4.961129 1.806294 2.170339 3.695956 3.813313 2.760247 4.446331 4.504601 4.023253 0.984236 1.547879 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:-.4777,1.5833,-.4377;.8226,1.3632,-.9852;-.7836,2.9427,-.4684;-1.4306,.8872,-1.2844;-.5096,1.0189,.901;-1.428,.9983,1.2301;-3.2045,-.5257,.993;2.507,.4157,-.5659;2.4355,-.5089,2.2447;-.8681,-1.8622,-1.5711;-1.1792,-.941,-1.5757;1.723,1.2755,2.4833;.8811,1.2695,1.9747;-.4127,-1.9365,-.7054;2.2241,2.009,2.1155;3.1305,-.3147,-.6931;2.7562,-.7519,-1.481;-3.285,.4501,.9928;-3.1603,.6934,.0663;2.6111,-1.3842,1.8527;2.9397,-1.1604,.9585;-2.6979,-2.3256,.8141;-2.5187,-2.4572,-.1283;-1.7955,-2.2854,1.185;1.4319,-.8581,-2.9154;1.1468,.0415,-2.7044;.6833,-1.3996,-2.598;-.0038,-1.698,1.0593;-.1342,-.7247,1.0354;.9141,-1.8042,1.3982; 0.4852943 0.3956100 0.3769376 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= 4.02D-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= 732 731 731 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50384222405 -1012.54670305033 -0.042860826271 -1012.54694713025 -0.000244079923 -1012.54737304442 -0.000425914166 -1012.54740398019 -0.000030935773 -1012.54740527412 -0.000001293934 -1012.54740540616 -0.000000132037 -1012.54740542340 -0.000000017241 -1012.54740542364 -0.000000000242 -1012.54740542389 -0.000000000247 -1012.54740542 10 1.009227730026e+03 -4.577573918887e+03 1.475703403748e+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. PT3099.900S Tue Aug 1 19:09:48 2023 -24.52943 -24.52810 -24.51242 -19.02017 -19.01941 -19.01295 -19.01217 -19.01078 -19.00826 -19.00798 -19.00317 -18.99925 -6.72793 -1.07550 -1.03671 -1.02803 -0.91685 -0.91012 -0.90730 -0.90064 -0.89823 -0.89774 -0.88942 -0.88477 -0.87712 -0.45584 -0.43423 -0.42969 -0.42341 -0.41763 -0.41545 -0.41336 -0.41170 -0.40525 -0.40079 -0.37769 -0.37382 -0.33315 -0.31828 -0.30905 -0.30812 -0.29884 -0.29418 -0.29238 -0.28812 -0.28348 -0.28085 -0.27622 -0.26633 -0.26144 -0.24925 -0.24122 -0.21940 -0.21578 -0.21193 -0.21107 -0.20892 -0.20630 -0.20383 -0.20099 -0.19433 0.09445 0.11279 0.12650 0.13073 0.16697 0.16810 0.17770 0.18455 0.18862 0.21283 0.21513 0.22430 0.23039 0.23298 0.23801 0.24111 0.24375 0.25011 0.26125 0.26273 0.26634 0.27804 0.28080 0.28509 0.29100 0.29450 0.29726 0.30625 0.30858 0.31298 0.31958 0.32324 0.32668 0.33085 0.33634 0.34319 0.34666 0.34888 0.35283 0.35509 0.36107 0.36563 0.37017 0.37242 0.37525 0.38569 0.38741 0.39120 0.39559 0.40494 0.41539 0.42015 0.42210 0.42826 0.43570 0.45149 0.46114 0.47416 0.48441 0.49476 0.50158 0.50882 0.51591 0.52518 0.53535 0.54236 0.55438 0.56042 0.57282 0.57882 0.58158 0.59051 0.59619 0.60225 0.61480 0.62040 0.62340 0.63091 0.63529 0.64363 0.64937 0.65624 0.66825 0.66945 0.67727 0.68525 0.68893 0.69290 0.69952 0.71317 0.72178 0.73108 0.73436 0.74388 0.74658 0.76086 0.76555 0.77572 0.78698 0.79623 0.80567 0.81438 0.82034 0.83437 0.83932 0.85050 0.85575 0.86028 0.88057 0.88590 0.89181 0.90163 0.92357 0.93130 0.93386 0.95145 0.95823 0.97252 0.97590 0.98617 0.99396 1.00187 1.00616 1.01121 1.02127 1.02405 1.03129 1.03645 1.04932 1.05077 1.06470 1.06633 1.07258 1.08428 1.08523 1.09675 1.10255 1.10385 1.11248 1.11859 1.12352 1.12828 1.13443 1.14348 1.14599 1.15198 1.15596 1.16915 1.17155 1.17946 1.18445 1.18854 1.19065 1.19880 1.21283 1.21956 1.22387 1.23031 1.24115 1.24705 1.25568 1.26034 1.27282 1.27633 1.28861 1.30794 1.31170 1.31948 1.32169 1.33092 1.34071 1.34457 1.36336 1.36582 1.36694 1.37683 1.38799 1.39171 1.39797 1.40803 1.41777 1.42378 1.43211 1.44220 1.45115 1.46022 1.46438 1.47654 1.48419 1.48949 1.49656 1.50468 1.50931 1.51231 1.52150 1.53291 1.54213 1.54881 1.56416 1.56781 1.57459 1.58389 1.58544 1.59551 1.61269 1.61796 1.62694 1.63694 1.65194 1.65994 1.66989 1.68907 1.69821 1.70558 1.72184 1.72881 1.74116 1.74282 1.74973 1.78216 1.79344 1.79881 1.81305 1.81544 1.83371 1.84192 1.85348 1.86381 1.86669 1.89361 1.91893 1.94907 1.96810 1.98452 2.00415 2.02197 2.03578 2.04287 2.07118 2.07924 2.10334 2.11398 2.12119 2.13036 2.16690 2.17944 2.19357 2.19998 2.22249 2.25221 2.26066 2.27648 2.28759 2.31234 2.32109 2.34199 2.36752 2.37955 2.38657 2.43238 2.43380 2.48268 2.53789 2.64415 2.68742 2.74870 2.77643 2.79391 2.79799 2.81793 2.82727 2.83962 2.85442 2.86788 2.87852 2.89638 2.91226 2.92052 2.93423 2.93924 2.97969 2.99973 3.01426 3.04021 3.08612 3.16634 3.19429 3.21221 3.23279 3.26740 3.28175 3.28873 3.30022 3.30342 3.32321 3.34650 3.36225 3.37030 3.38541 3.40466 3.41736 3.43575 3.43826 3.45238 3.46520 3.47729 3.49867 3.50193 3.50722 3.51477 3.52778 3.54432 3.54894 3.55317 3.56310 3.57811 3.58164 3.58762 3.60358 3.62685 3.63530 3.64970 3.65886 3.66673 3.67790 3.69799 3.70463 3.71848 3.73885 3.75161 3.76441 3.77462 3.82060 3.92166 3.95882 3.98315 4.00200 4.03498 4.04121 4.05408 4.09442 4.13796 4.14289 4.17131 4.18739 4.21097 4.22521 4.23210 4.23448 4.25226 4.27701 4.27896 4.30863 4.31967 4.32828 4.33449 4.36111 4.37131 4.37413 4.39921 4.41387 4.44302 4.44616 4.44911 4.47251 4.48796 4.50239 4.51031 4.58297 4.74520 4.75720 4.77068 4.77543 4.79529 4.80801 4.81423 4.82811 4.83818 4.84298 4.84533 4.86161 4.87908 4.90567 4.91352 4.92887 4.93152 4.94674 4.95451 4.96600 4.97544 4.98702 4.99210 5.01278 5.03579 5.03993 5.04364 5.06948 5.11270 5.11719 5.12161 5.12820 5.13400 5.14575 5.14971 5.15739 5.17343 5.19054 5.20118 5.23085 5.24638 5.25577 5.26376 5.26930 5.27996 5.30007 5.30353 5.31068 5.32438 5.32789 5.33867 5.34283 5.35878 5.37697 5.38032 5.39386 5.39568 5.40733 5.41074 5.41683 5.42185 5.43536 5.44230 5.45155 5.45978 5.48117 5.50243 5.51220 5.52600 5.53160 5.54217 5.54978 5.55941 5.56695 5.57647 5.57906 5.59117 5.59615 5.63313 5.66072 5.68817 5.69230 5.69864 5.70898 5.71112 5.71993 5.72478 5.73143 5.73390 5.74107 5.75351 5.76079 5.77357 5.78096 5.79081 5.79904 5.80992 5.84778 5.85231 5.86882 5.89794 5.92290 5.92913 5.94857 5.95474 5.98955 6.01290 6.03543 6.08091 6.23842 6.54556 6.60832 6.63007 6.65557 6.69481 6.71661 6.76839 6.77371 6.77865 6.78643 6.78844 6.84040 6.85384 6.85757 6.90609 6.98003 6.99926 7.03033 7.05686 7.08262 7.08725 7.09579 7.11112 7.11687 7.12508 7.12863 7.14552 7.14756 7.15798 7.16641 7.17295 7.18260 7.19750 7.21215 7.23761 7.24887 7.25575 7.29088 7.36668 7.46423 7.48738 7.51743 7.55319 7.56198 7.78189 8.15221 8.19322 14.46734 14.47096 14.47414 14.47840 14.48488 14.48897 14.49391 14.49627 14.49752 14.50066 14.50259 14.50601 14.51267 14.52216 14.53691 14.54786 14.55179 14.56111 14.56453 14.56903 14.57632 14.58659 14.60493 14.61693 14.64108 14.68964 14.74155 14.76344 14.76803 14.77172 14.79159 14.79705 14.81507 14.81712 14.82235 14.86368 15.11193 15.18766 15.20194 15.20489 15.20787 15.21027 15.21346 15.22524 15.22829 16.14766 19.47918 19.48560 19.49334 19.49853 19.50978 19.53181 19.53648 19.54745 19.57720 19.60580 19.62658 19.67829 19.69673 19.76495 19.77687 50.11950 50.13475 50.13825 50.14653 50.15521 50.16346 50.17328 50.19647 50.31889 67.11936 67.18104 67.21369 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 1.252985 -0.453831 -0.500728 -0.495883 -1.062511 0.345040 0.399268 0.315744 0.338088 -0.682076 0.306021 -0.688155 0.458759 0.347133 0.220114 -0.654373 0.321884 -0.678706 0.273182 -0.686437 0.343843 -0.580893 0.252063 0.287414 -0.628626 0.265415 0.341944 -0.841080 0.465599 0.418802 -1.00000 -0.0515 0.5943 -0.3489 0.6910 -116.6768 -105.3161 -108.0058 6.5014 4.7645 2.9189 -6.6773 4.6835 1.9938 6.5014 4.7645 2.9189 -1.6924 2.6320 0.7064 28.6404 35.1749 -30.1198 -27.2577 20.8812 -1.3227 4.1814 -2320.4203 -1396.8213 -1421.5093 40.4428 116.1753 1.9357 47.3521 1.8705 -76.1549 -584.8577 -623.6174 -458.3404 52.6432 8.0288 33.9118 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-183 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF73 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5474054 RMSD=3.736e-09 Dipole=-0.1604267,-0.1960113,0.0987848 Quadrupole=2.2176888,0.6125691,-2.8302579,-3.2451111,1.437979,-6.391728 PG=C01 [X(B1F3H17O9)] 0 -0.7375155474 -1.4574607113 0.2010009474 0 -0.7890697024 -0.7711392391 1.4521956718 0 -1.0155609283 -2.8103253136 0.3879821217 0 -1.7750397289 -0.8965860138 -0.6466741394 0 0.5651050387 -1.2173766726 -0.3966443931 0 0.5665788874 -1.5251867169 -1.3226638108 0 -0.0882118726 -0.5479252168 -3.3600609763 0 0.2714472348 0.5024835173 2.5310548039 0 2.9766950273 0.7613292826 1.3589069656 0 -1.5580384912 1.8966691374 -0.9761179728 0 -1.7661999512 0.9472630228 -0.9473287508 0 2.7682730008 -1.1603039941 1.2454752558 0 2.0100810694 -1.2852561536 0.6314610577 0 -0.5869542916 1.9134648562 -0.8378049895 0 2.5135213351 -1.6294459296 2.0450730371 0 0.4406846615 1.3885314197 2.884158662 0 -0.3752648012 1.8572940213 2.6261380465 0 -0.2205976649 -1.4844998117 -3.1070630828 0 -1.0717256832 -1.4838008428 -2.6502645457 0 2.7632563132 1.7124034966 1.3364809104 0 2.012915284 1.7820064302 1.960765811 0 0.1085361173 1.3177444339 -3.4538892007 0 -0.69882281 1.6882297408 -3.0685948822 0 0.7546256312 1.4564613987 -2.7348564323 0 -2.1509711326 1.8839122322 1.8084410123 0 -2.1462638523 0.9170314488 1.7920645086 0 -2.0473065133 2.1142453755 0.8647689788 0 1.1758737984 1.4364860201 -0.8928328995 0 1.0047900633 0.4931882725 -0.6787349927 0 1.8128770516 1.7233488497 -0.1995385604