Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF38 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:-.9745,-1.535,.5434;-1.4548,-2.4501,1.4709;.3071,-1.9533,.0976;-1.8548,-1.5364,-.5782;-.8465,-.1946,1.0933;-1.7127,.2582,1.1277;1.3079,2.0082,.4068;-2.8351,1.5723,-.2648;-.1299,-.0868,-2.8315;1.6721,-.1131,-1.7232;1.3587,-.8758,-1.2168;1.4416,-.2791,2.7087;1.7387,-1.072,2.2564;1.2677,.6514,-1.2389;.5368,-.1715,2.363;-3.2563,1.0697,.4671;-3.5323,.2487,.0532;.5635,1.7692,-.1931;.0491,1.092,.3001;-1.0884,-.0882,-2.9548;-1.4045,-.679,-2.2584;-1.8755,2.2807,-1.5968;-1.0337,2.4299,-1.1421;-1.6769,1.5297,-2.1864;2.7295,1.8928,1.4426;3.3304,1.4531,.8182;2.3823,1.1742,2.004;4.14,.6156,-.7226;3.3297,.2419,-1.1284;4.3632,1.3585,-1.2852; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229302/Gau-11257.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229302/" 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/ CONF38 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 8 9 10 10 10 12 12 12 14 16 18 18 20 20 22 22 25 25 26 28 28 2 3 4 5 21 6 15 19 16 18 25 16 22 20 11 14 29 13 15 27 18 17 19 23 21 24 23 24 26 27 28 29 30 1.3887 1.4199 1.4259 1.4545 1.9392 0.978 1.8778 1.7568 1.8649 0.9855 1.7627 0.9827 1.7879 0.9664 0.9676 0.9912 1.7965 0.96 0.9746 1.8691 1.685 0.96 0.9831 1.9718 0.9665 1.8853 0.9684 0.9752 0.9717 0.9757 1.9316 0.9803 0.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 15 5 18 11 11 14 13 13 15 5 6 6 8 7 7 7 14 14 19 9 9 21 8 8 23 18 7 7 26 26 26 29 1 1 1 1 1 1 4 5 5 5 5 5 5 6 7 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 21 6 15 19 15 19 19 16 25 14 29 29 15 27 27 12 8 17 17 14 19 23 19 23 23 21 24 24 23 24 24 22 26 27 27 29 30 30 109.1361 108.1303 112.6622 108.0565 108.1056 110.6448 122.5329 111.2263 109.3732 123.3067 128.533 97.373 85.4543 157.2403 162.0029 102.7173 106.3383 93.5677 102.2028 107.9864 104.3417 157.2861 97.5566 91.0648 103.853 102.8797 104.8813 145.4489 94.1892 105.1968 92.7824 103.4934 104.8506 97.402 100.2427 104.7512 103.0291 151.4643 98.667 95.6998 104.8606 98.5691 103.286 104.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 10 5 4 20 25 12 10 16 10 5 4 20 25 12 10 8 14 19 21 24 26 27 29 8 14 19 21 24 26 27 29 22 18 18 20 22 28 25 28 22 18 18 20 22 28 25 28 1 1 8 7 2 1 8 7 1 1 8 7 2 1 8 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.9452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.1077 180.6248 166.4245 167.9342 170.692 167.7511 167.7015 180.0943 174.1636 184.0131 183.1673 172.8795 168.7072 187.6543 183.7115 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 15 19 1 6 19 1 1 1 6 6 6 15 15 15 5 5 25 25 25 18 18 11 11 11 29 29 29 11 11 14 14 13 13 15 15 6 6 17 17 13 27 7 14 19 9 9 21 21 8 24 7 7 27 27 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 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 18 18 18 20 20 20 20 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 20 20 6 6 6 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 25 25 18 18 18 18 18 18 28 28 28 28 25 25 25 25 22 22 22 22 15 15 23 23 23 22 22 22 22 23 23 28 28 28 28 21 21 21 6 15 19 6 15 19 6 15 19 9 24 16 16 16 12 12 12 7 14 23 7 14 23 7 14 23 8 17 14 19 23 26 27 7 19 23 7 19 23 26 30 26 30 7 26 7 26 23 24 23 24 5 5 22 22 22 8 23 8 23 18 18 29 30 29 30 -167.7419 -49.7365 68.4361 -78.9903 68.6807 166.18 160.3283 -52.0007 45.4986 42.1857 -170.1434 -72.644 24.0073 -81.1558 -67.2333 152.9275 62.8765 58.2119 -161.3763 -65.5649 -117.2655 -13.3189 91.9953 121.4577 -134.5957 -29.2815 -6.9135 97.0331 -157.6527 -40.7913 63.3336 -40.8651 57.0843 175.4088 54.5733 -51.4444 95.445 -10.0138 -103.2695 -11.4404 -116.8992 149.845 -76.6072 179.4746 26.468 -77.4501 92.5187 -5.6716 -13.6091 -111.7995 -33.3325 72.1786 -124.8978 -19.3867 -38.4273 73.9921 -161.1224 55.58 -39.5254 -114.6142 -12.9778 -9.7969 91.8394 63.0803 -44.8221 -27.5934 77.9388 68.0472 173.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1069.3374247941 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= 1.97D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 30 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00133 0.00255 0.00365 0.00450 0.00502 0.00646 0.00716 0.00798 0.00990 0.01216 0.01383 0.01541 0.01572 0.01689 0.02107 0.02267 0.02410 0.02823 0.03218 0.03461 0.03614 0.03888 0.04027 0.04194 0.04363 0.04678 0.04982 0.05067 0.05265 0.05284 0.05416 0.05620 0.05899 0.06117 0.06146 0.06294 0.06328 0.06471 0.06716 0.06906 0.07021 0.07050 0.07123 0.07545 0.08094 0.08375 0.08548 0.08920 0.09499 0.09654 0.10035 0.10249 0.10586 0.11058 0.11222 0.12811 0.14848 0.15137 0.19035 0.20305 0.23161 0.35452 0.37436 0.39371 0.40693 0.45888 0.46340 0.47776 0.48950 0.49394 0.49760 0.50461 0.51072 0.51437 0.51969 0.52412 0.53088 0.54237 0.54506 0.55445 0.55593 0.55863 0.82270 -7.37902233e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.63398 2.72236 2.72959 2.74346 3.53567 1.84500 3.57338 3.32890 3.63321 1.85761 3.45254 1.85763 3.47608 1.83701 1.84117 1.87055 3.35405 1.82391 1.84686 3.55088 3.28625 1.82435 1.86264 3.65297 1.83627 3.58006 1.83831 1.84841 1.84082 1.84860 3.64589 1.86287 1.81598 1.90330 1.89171 1.97921 1.88135 1.87620 1.92961 2.22325 1.92950 1.84011 2.10054 2.36162 1.74429 1.45517 2.64467 2.78837 1.78613 1.86524 1.67158 1.76989 1.90191 1.85270 2.67511 1.71377 1.50600 1.80649 1.75122 1.83785 2.59384 1.65041 1.77599 1.65591 1.79499 1.84330 1.71407 1.79973 1.79374 1.79940 2.67124 1.77275 1.65979 1.83276 1.72556 2.07338 1.83733 2.93080 2.98455 3.11559 2.87468 2.87941 2.92001 2.88594 2.92641 3.11707 3.03793 3.25057 3.18201 3.04893 2.99480 3.23504 3.12002 -2.87038 -0.81264 1.23348 -1.36966 1.30097 2.89470 2.80831 -0.80425 0.78948 0.75901 -2.85354 -1.25981 0.46769 -1.38149 -1.03090 2.78191 1.20050 0.84304 -2.94723 -1.24637 -1.94447 -0.17695 1.60082 2.24077 -2.27490 -0.49712 -0.11773 1.64979 -2.85562 -0.91867 0.88120 -0.68438 1.02053 -3.02601 0.97708 -0.88134 1.66230 -0.18283 -1.84615 -0.21701 -2.06213 2.55773 -1.34892 2.82441 0.45519 -1.65467 1.56796 -0.19014 -0.28392 -2.04201 -0.41763 1.42464 -1.92788 -0.08560 -0.58006 1.40630 -2.99657 0.95000 -0.72025 -2.06820 -0.25167 -0.24905 1.56749 1.03873 -0.82349 -0.43731 1.48388 1.23288 -3.12912 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 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-0.00010 0.00037 0.00002 0.00025 -0.00052 -0.00017 -0.00050 0.00001 0.00004 -0.00004 0.00011 0.00014 0.00006 -0.00006 -0.00003 -0.00011 -0.00001 -0.00001 0.00063 0.00077 0.00077 -0.00040 -0.00045 -0.00013 -0.00021 -0.00017 -0.00030 -0.00038 -0.00034 0.00036 0.00060 0.00037 0.00061 -0.00025 -0.00041 -0.00023 -0.00040 -0.00020 -0.00008 -0.00026 -0.00014 0.00048 0.00044 -0.00017 -0.00006 -0.00015 -0.00002 0.00008 0.00004 0.00014 0.00009 0.00009 -0.00033 -0.00060 -0.00032 -0.00059 2.63407 2.72229 2.72974 2.74329 3.53602 1.84499 3.57413 3.32904 3.63332 1.85758 3.45289 1.85763 3.47605 1.83701 1.84117 1.87053 3.35416 1.82391 1.84682 3.55079 3.28650 1.82435 1.86261 3.65294 1.83626 3.58012 1.83831 1.84838 1.84082 1.84861 3.64583 1.86285 1.81598 1.90326 1.89162 1.97926 1.88133 1.87628 1.92962 2.22315 1.92953 1.84008 2.10053 2.36181 1.74409 1.45512 2.64488 2.78810 1.78611 1.86541 1.67156 1.76988 1.90189 1.85265 2.67463 1.71358 1.50607 1.80646 1.75123 1.83791 2.59386 1.65052 1.77591 1.65584 1.79502 1.84300 1.71430 1.79980 1.79369 1.79949 2.67113 1.77292 1.65975 1.83279 1.72525 2.07325 1.83731 2.93100 2.98456 3.11569 2.87426 2.87952 2.92014 2.88596 2.92659 3.11727 3.03791 3.25068 3.18240 3.04905 2.99473 3.23472 3.12003 -2.86980 -0.81216 1.23406 -1.36998 1.30097 2.89462 2.80793 -0.80430 0.78935 0.75860 -2.85363 -1.25997 0.46727 -1.38159 -1.03053 2.78193 1.20075 0.84252 -2.94740 -1.24686 -1.94446 -0.17691 1.60078 2.24088 -2.27476 -0.49706 -0.11779 1.64975 -2.85573 -0.91868 0.88118 -0.68375 1.02130 -3.02524 0.97667 -0.88179 1.66217 -0.18304 -1.84632 -0.21730 -2.06251 2.55739 -1.34856 2.82501 0.45555 -1.65406 1.56771 -0.19055 -0.28415 -2.04241 -0.41783 1.42456 -1.92813 -0.08574 -0.57958 1.40674 -2.99674 0.94994 -0.72040 -2.06823 -0.25159 -0.24901 1.56763 1.03882 -0.82339 -0.43764 1.48328 1.23256 -3.12971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.001511 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.559238e-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 8 9 10 10 10 12 12 12 14 16 18 18 20 20 22 22 25 25 26 28 28 2 3 4 5 21 6 15 19 16 18 25 16 22 20 11 14 29 13 15 27 18 17 19 23 21 24 23 24 26 27 28 29 30 1.3938 1.4406 1.4444 1.4518 1.871 0.9763 1.891 1.7616 1.9226 0.983 1.827 0.983 1.8395 0.9721 0.9743 0.9899 1.7749 0.9652 0.9773 1.879 1.739 0.9654 0.9857 1.9331 0.9717 1.8945 0.9728 0.9781 0.9741 0.9782 1.9293 0.9858 0.961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 15 5 18 11 11 14 13 13 15 5 6 6 8 7 7 7 14 14 19 9 9 21 8 8 23 18 7 7 26 26 26 29 1 1 1 1 1 1 4 5 5 5 5 5 5 6 7 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 21 6 15 19 15 19 19 16 25 14 29 29 15 27 27 12 8 17 17 14 19 23 19 23 23 21 24 24 23 24 24 22 26 27 27 29 30 30 109.0508 108.3872 113.4005 107.7936 107.4983 110.5582 127.3831 110.5524 105.4303 120.3523 135.3107 99.9404 83.375 151.5284 159.762 102.3378 106.8703 95.7746 101.407 108.9713 106.1521 153.2726 98.1918 86.2872 103.504 100.3373 105.3009 148.616 94.5616 101.7568 94.8767 102.8456 105.6133 98.2092 103.1169 102.774 103.0982 153.0507 101.5714 95.0992 105.0092 98.8673 118.7961 105.2715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 16 10 5 4 20 25 12 10 16 10 5 4 20 25 12 8 14 19 21 24 26 27 29 8 14 19 21 24 26 27 22 18 18 20 22 28 25 28 22 18 18 20 22 28 25 1 1 8 7 2 1 8 7 1 1 8 7 2 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.9224 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.0023 178.5099 164.7072 164.9783 167.3043 165.3521 167.6709 178.5952 174.0605 186.2439 182.3156 174.6906 171.5891 185.3544 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 15 19 1 6 19 1 1 1 6 6 6 15 15 15 5 5 25 25 25 18 18 11 11 11 29 29 29 11 11 14 14 13 13 15 15 6 6 17 17 13 27 7 14 19 9 9 21 21 8 24 7 7 27 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 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 18 18 18 20 20 20 20 22 22 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 20 20 6 6 6 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 25 25 18 18 18 18 18 18 28 28 28 28 25 25 25 25 22 22 22 22 15 15 23 23 23 22 22 22 22 23 23 28 28 28 21 21 21 6 15 19 6 15 19 6 15 19 9 24 16 16 16 12 12 12 7 14 23 7 14 23 7 14 23 8 17 14 19 23 26 27 7 19 23 7 19 23 26 30 26 30 7 26 7 26 23 24 23 24 5 5 22 22 22 8 23 8 23 18 18 29 30 29 -164.4608 -46.5607 70.6735 -78.4756 74.5402 165.8543 160.9042 -46.08 45.234 43.4882 -163.496 -72.1819 26.7968 -79.1536 -59.0663 159.3919 68.7837 48.3027 -168.8638 -71.4116 -111.4099 -10.1386 91.7204 128.3867 -130.342 -28.483 -6.7454 94.526 -163.6151 -52.636 50.4889 -39.2122 58.4723 -173.3774 55.9823 -50.4969 95.2425 -10.4755 -105.7769 -12.4335 -118.1514 146.5471 -77.2874 161.8268 26.0802 -94.8055 89.8373 -10.8942 -16.2672 -116.9987 -23.9284 81.6261 -110.4592 -4.9047 -33.235 80.5753 -171.6908 54.4308 -41.2673 -118.4994 -14.4195 -14.2693 89.8106 59.5147 -47.1823 -25.0559 85.0201 70.6387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0341482847 0 0 0 0 0 0 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:-.9745,-1.535,.5434;-1.4549,-2.4501,1.4709;.3071,-1.9533,.0976;-1.8548,-1.5364,-.5782;-.8465,-.1946,1.0933;-1.7126,.2582,1.1276;1.3079,2.0082,.4068;-2.8351,1.5723,-.2648;-.1299,-.0868,-2.8315;1.6721,-.1131,-1.7232;1.3587,-.8758,-1.2168;1.4416,-.2791,2.7087;1.7387,-1.072,2.2564;1.2677,.6514,-1.2388;.5368,-.1715,2.363;-3.2563,1.0697,.4671;-3.5323,.2487,.0532;.5635,1.7692,-.1931;.0491,1.092,.3001;-1.0884,-.0882,-2.9548;-1.4045,-.679,-2.2584;-1.8755,2.2807,-1.5968;-1.0337,2.4299,-1.1421;-1.6769,1.5297,-2.1864;2.7295,1.8928,1.4426;3.3304,1.4531,.8182;2.3823,1.1742,2.004;4.14,.6156,-.7226;3.3297,.2418,-1.1284;4.3632,1.3586,-1.2852; 0.000000 1.388660 0.000000 1.419931 2.288525 0.000000 1.425862 2.278980 2.303123 0.000000 1.454469 2.366490 2.327083 2.368744 0.000000 2.025328 2.742162 3.167241 2.480079 0.977992 0.000000 4.216848 5.351756 4.097595 4.851429 3.156660 3.564487 0.000000 3.710840 4.593183 4.736492 3.274567 2.986733 2.219348 4.219619 0.000000 3.768398 5.084427 3.500640 3.186488 3.991087 4.277729 4.116135 4.081428 0.000000 3.763415 5.043920 2.926513 3.971779 3.779135 4.440865 3.028059 5.028053 2.115688 0.000000 2.996086 4.197396 1.998599 3.342207 3.265466 4.026870 3.309993 4.948419 2.333587 0.967635 0.000000 3.478934 3.825560 3.302713 4.821891 2.802150 3.568985 3.247793 5.528035 5.761984 4.440971 3.971498 0.000000 3.241924 3.565839 2.736194 4.600448 2.967511 3.867253 3.618579 5.853925 5.509037 4.094039 3.499494 0.959974 0.000000 3.603355 4.937040 3.081106 3.869441 3.259461 3.825884 2.133200 4.316177 2.243827 0.991233 1.530085 4.059460 3.925420 0.000000 2.730116 3.155041 2.891246 4.028999 1.877786 2.602047 3.028584 4.616875 5.237756 4.241314 3.739840 0.974563 1.505598 3.766233 0.000000 3.463721 4.079476 4.687579 3.138282 2.792453 1.864862 4.660079 0.982742 4.689659 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1.547347 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1675,1.3971,-.561;1.7265,2.6669,-.695;-.0353,1.3271,-1.3507;2.1005,.4303,-1.0913;.8116,1.0651,.8067;1.6043,.8042,1.3135;-1.6602,-.7995,1.5633;2.6699,-1.1961,1.5677;.457,-2.1207,-1.7318;-1.2847,-1.1573,-1.4316;-.9103,-.2763,-1.6131;-1.6504,2.3859,.9681;-1.6119,2.4509,.0059;-1.1196,-1.2614,-.4612;-.7519,2.0625,1.176;3.1315,-.3288,1.5974;3.351,-.1585,.6728;-.7891,-1.1206,1.2403;-.2328,-.3124,1.1455;1.4079,-2.258,-1.5843;1.7541,-1.3507,-1.5481;1.5967,-2.6514,1.2301;.7072,-2.326,1.4519;1.5822,-2.6873,.2527;-3.2342,.1269,1.6144;-3.6422,-.1345,.7694;-2.8273,.9992,1.4402;-3.9744,-.799,-1.0112;-3.0421,-.9515,-1.2928;-4.412,-1.6484,-1.1141; 0.5438617 0.3822971 0.3220397 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 1.97D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -9.13046813e-01 -5.86909615e-01 -5.31720469e-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 -0.000377129 0.002472281 0.002801095 -0.002551446 -0.004858554 0.006155194 0.009687749 0.000866621 -0.003169869 -0.005306697 0.002804253 -0.008887866 0.001559761 0.004165238 0.001178866 0.000172608 -0.001033833 0.000621460 -0.000758822 0.000892888 -0.000059334 -0.000269997 0.001424161 -0.001612326 0.004594510 -0.000474842 -0.000050246 0.000485598 0.000491467 -0.002355126 -0.002102042 -0.004323870 0.002420785 0.002990851 0.003371081 0.002177082 0.000891992 -0.004031279 -0.001318905 -0.000364574 0.000654701 0.000255577 -0.005129578 -0.000140284 -0.002406696 -0.000160255 0.001693157 0.003069385 -0.001194749 -0.003913353 -0.001580687 -0.000936366 0.003127238 -0.001789852 -0.001748515 -0.002730594 0.002178927 -0.002070452 0.003314915 -0.001975310 -0.001901920 -0.004227311 0.004260966 -0.003000006 0.001592316 0.000535437 0.004183217 0.000818039 0.001523670 0.000739525 -0.001756746 -0.002556670 0.000148395 0.002919696 0.000226472 0.002604407 -0.001746899 -0.000995471 -0.000584445 -0.002056289 0.002382501 0.001230439 0.000245517 0.004305427 -0.002791172 -0.001713029 -0.002480861 0.001959116 0.002153313 -0.002853626 0.009687749 0.002806116 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50007250630 -1012.50007314789 -0.000000641593 -1012.50007314233 0.000000005560 -1012.50007315948 -0.000000017151 -1012.50007315980 -0.000000000313 -1012.50007315972 0.000000000073 -1012.50007316 6 1.009385983552e+03 -4.568265782154e+03 1.470849911429e+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) PT23232.100S Tue Aug 1 18:41:03 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 0.981602 -0.358845 -0.481114 -0.485566 -1.013113 0.422394 0.446097 0.416420 0.313572 -0.722767 0.295690 -0.566904 0.240908 0.404574 0.320552 -0.640006 0.251917 -0.887768 0.397038 -0.628918 0.288212 -0.680920 0.318308 0.364853 -0.718519 0.365741 0.381845 -0.652761 0.392473 0.235003 -1.00000 -24.53081 -24.52789 -24.51014 -19.03219 -19.02446 -19.01759 -19.01389 -19.01131 -19.00615 -19.00537 -19.00113 -19.00038 -6.73558 -1.07685 -1.03831 -1.02760 -0.92773 -0.91559 -0.91145 -0.90329 -0.90266 -0.89766 -0.88943 -0.88640 -0.87763 -0.45814 -0.44495 -0.43134 -0.42942 -0.42661 -0.42021 -0.41626 -0.41352 -0.40619 -0.40193 -0.37858 -0.37628 -0.33008 -0.32528 -0.31186 -0.30803 -0.30306 -0.29908 -0.29010 -0.28709 -0.28192 -0.27871 -0.27389 -0.26514 -0.25936 -0.24749 -0.23920 -0.22956 -0.22326 -0.21836 -0.21267 -0.20840 -0.20639 -0.20032 -0.19792 -0.19422 0.09541 0.11753 0.12609 0.13565 0.14335 0.17383 0.17937 0.19070 0.19334 0.20350 0.21368 0.22096 0.23015 0.23458 0.24250 0.24615 0.24794 0.25224 0.26118 0.26616 0.26964 0.27481 0.28777 0.29047 0.30049 0.30425 0.30807 0.31084 0.31359 0.32290 0.32548 0.33119 0.33396 0.33689 0.34308 0.34627 0.34957 0.35446 0.36192 0.36362 0.36868 0.37599 0.37853 0.38312 0.38498 0.38652 0.39837 0.40437 0.41329 0.41609 0.42392 0.42663 0.43285 0.43573 0.44157 0.44481 0.47280 0.48554 0.49793 0.51289 0.52330 0.53193 0.54900 0.55348 0.56387 0.57235 0.58354 0.58770 0.59916 0.60676 0.61203 0.62463 0.63060 0.64143 0.64834 0.65890 0.66525 0.67050 0.67361 0.68355 0.69509 0.69846 0.70770 0.72389 0.72552 0.73663 0.73849 0.74879 0.75627 0.77324 0.79149 0.80112 0.81690 0.90428 1.04203 1.05085 1.06990 1.07993 1.08351 1.09597 1.10076 1.10670 1.11084 1.11651 1.12075 1.12433 1.13536 1.14034 1.14552 1.15920 1.16696 1.17557 1.19055 1.19423 1.20026 1.21132 1.21846 1.24408 1.25632 1.26703 1.29469 1.31494 1.32387 1.34660 1.35198 1.36620 1.37923 1.39518 1.40090 1.41306 1.42271 1.43478 1.44649 1.45728 1.46493 1.47308 1.48583 1.49536 1.50022 1.50887 1.51425 1.51789 1.52527 1.53304 1.53811 1.54515 1.55051 1.55810 1.57511 1.59252 1.59617 1.60620 1.61480 1.62911 1.63569 1.64984 1.65958 1.66346 1.67292 1.68542 1.69366 1.70343 1.72031 1.74591 1.76942 1.78429 1.81169 1.82616 1.83312 1.85119 1.85619 1.86692 1.87086 1.90148 1.92038 1.93613 1.93720 1.97272 2.11150 2.13718 2.16520 2.17623 2.20426 2.23016 2.28995 2.31911 2.33190 2.33608 2.34785 2.36695 2.38132 2.38668 2.40190 2.43440 2.45341 2.46822 2.48131 2.50526 2.51575 2.58112 2.59451 2.63357 2.68317 2.69452 2.73343 2.76932 2.78033 2.78820 2.82944 2.84548 2.85528 2.85588 2.87051 2.88816 2.89704 2.92939 2.95282 2.98630 3.17477 3.19824 3.20510 3.21700 3.22216 3.22281 3.22406 3.23051 3.23985 3.24596 3.25830 3.26112 3.27157 3.27675 3.28704 3.29032 3.31518 3.33151 3.37019 3.40091 3.44919 3.45276 3.45492 3.47034 3.47631 3.48968 3.50056 3.65240 3.78142 3.79899 3.80588 3.83311 3.84058 3.85866 3.88673 3.90876 3.91856 3.92831 3.93578 3.95765 3.96312 3.97653 4.00166 4.00803 4.01640 4.02035 4.02368 4.03369 4.04082 4.04831 4.05731 4.07686 4.09582 4.12636 4.21535 4.33387 4.35971 4.47774 4.77259 4.78202 5.08990 5.14213 5.14382 5.14617 5.15178 5.17943 5.23142 5.26408 5.28667 5.44474 5.46132 5.48109 5.50196 5.51975 5.54267 5.56658 5.58996 5.62129 5.71221 5.74566 5.75646 5.77487 5.77857 5.79245 5.80407 5.81657 5.86382 6.46638 6.46748 6.48718 6.52800 6.55260 6.59404 6.62037 6.73946 6.77468 14.67436 49.96612 50.00675 50.02038 50.02506 50.03390 50.03958 50.05917 50.07899 50.10139 66.96733 66.97338 66.97940 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 0.952367 -0.332296 -0.484634 -0.491002 -0.989166 0.418610 0.447531 0.400444 0.315963 -0.722643 0.303074 -0.549531 0.242315 0.396769 0.303954 -0.621296 0.252576 -0.883823 0.395206 -0.633241 0.287396 -0.682960 0.326123 0.360856 -0.704550 0.369012 0.362841 -0.669055 0.383501 0.245659 -1.00000 -1.05834032e+00 -5.05013332e-01 -7.39546468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6900 -1.2836 -1.8797 3.5238 -115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416 -5.7941 -1.0913 6.8853 8.9073 3.6994 2.2416 10.6011 3.5833 -16.3527 -49.2783 -23.2980 -47.5070 -2.2388 13.6906 -10.2220 9.8158 -2581.6242 -1618.5221 -892.6020 162.9694 -13.3502 110.5192 0.8017 3.2039 -16.2186 -632.5474 -696.3878 -434.7261 29.0603 45.1725 43.1242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5000732 7.98E-9 1.327E-5 -2.9555602,1.7526679,1.2028923,0.5104648,-8.1427341,1.9276041 C01 [X(B1F3H17O9)] 1.1852992 -0.0538387 -0.7170906 0.000039555 0.000043077 0.000033120 0.000001709 -0.000004887 -0.000004710 -0.000008079 0.000003979 -0.000011986 -0.000026798 -0.000009387 -0.000015487 -0.000021680 -0.000048838 -0.000002683 0.000023989 0.000010858 -0.000006858 -0.000034220 0.000007170 0.000015656 -0.000001536 -0.000001652 0.000001608 -0.000004169 0.000012142 0.000002794 -0.000013622 -0.000006768 0.000006040 0.000000478 0.000001942 0.000000443 -0.000004154 -0.000007683 -0.000011490 -0.000001813 0.000002505 0.000003999 0.000001089 -0.000004658 -0.000004279 0.000014053 0.000002810 0.000008993 -0.000000148 -0.000005696 -0.000007839 -0.000006366 0.000007757 -0.000000629 0.000016927 -0.000017294 0.000002493 -0.000008909 0.000019902 -0.000004994 -0.000005201 -0.000015837 0.000000251 0.000009964 0.000002083 -0.000008510 0.000002160 -0.000015570 0.000004577 -0.000002734 0.000008957 -0.000005532 0.000003868 0.000015524 0.000004081 0.000014073 -0.000008636 -0.000010322 -0.000002364 0.000001222 0.000005291 -0.000001673 0.000000269 0.000000743 -0.000006516 -0.000005324 -0.000008705 0.000025976 0.000011508 0.000011811 -0.000003860 0.000000525 0.000002125 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:-.9427,-1.4472,.6084;-1.4231,-2.4324,1.4694;.406,-1.776,.2235;-1.7555,-1.4498,-.5856;-.9163,-.1236,1.2042;-1.8101,.2693,1.2061;1.2688,2.0775,.4697;-2.9576,1.4727,-.3548;-.0767,-.0679,-2.7972;1.5755,-.0816,-1.6475;1.2754,-.8306,-1.1014;1.478,-.3201,2.6396;1.6614,-1.1071,2.1118;1.1913,.6957,-1.17;.5476,-.1397,2.401;-3.391,.8773,.2963;-3.3897,.0196,-.1468;.4859,1.8536,-.081;-.0128,1.1798,.4376;-1.0395,-.0575,-2.9305;-1.3609,-.6496,-2.2302;-1.8742,2.309,-1.5838;-1.0503,2.4562,-1.0878;-1.6385,1.5821,-2.1944;2.8134,1.862,1.4213;3.3962,1.4512,.7575;2.4799,1.1175,1.9611;4.1074,.5515,-.7939;3.26,.2447,-1.1934;4.5346,1.0749,-1.4773; Gaussian 16 GINC-CIBELES2-174 LAMSABHI Optimization acidity/ CONF38 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:-.9427,-1.4472,.6084;-1.4231,-2.4324,1.4694;.406,-1.776,.2235;-1.7555,-1.4498,-.5856;-.9163,-.1236,1.2042;-1.8101,.2693,1.2061;1.2688,2.0775,.4697;-2.9576,1.4727,-.3548;-.0767,-.0679,-2.7972;1.5755,-.0816,-1.6475;1.2754,-.8306,-1.1014;1.478,-.3201,2.6396;1.6614,-1.1071,2.1118;1.1913,.6957,-1.17;.5476,-.1397,2.401;-3.391,.8773,.2963;-3.3897,.0196,-.1468;.4859,1.8536,-.081;-.0128,1.1798,.4376;-1.0395,-.0575,-2.9305;-1.3609,-.6496,-2.2302;-1.8742,2.309,-1.5838;-1.0503,2.4562,-1.0878;-1.6385,1.5821,-2.1944;2.8134,1.862,1.4213;3.3962,1.4512,.7575;2.4799,1.1175,1.9611;4.1074,.5515,-.7939;3.26,.2447,-1.1934;4.5346,1.0749,-1.4773; Optimization acidity/ CONF38 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/CONF38/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 8 9 10 10 10 12 12 12 14 16 18 18 20 20 22 22 25 25 26 28 28 2 3 4 5 21 6 15 19 16 18 25 16 22 20 11 14 29 13 15 27 18 17 19 23 21 24 23 24 26 27 28 29 30 1.3938 1.4406 1.4444 1.4518 1.871 0.9763 1.891 1.7616 1.9226 0.983 1.827 0.983 1.8395 0.9721 0.9743 0.9899 1.7749 0.9652 0.9773 1.879 1.739 0.9654 0.9857 1.9331 0.9717 1.8945 0.9728 0.9781 0.9741 0.9782 1.9293 0.9858 0.961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 15 5 18 11 11 14 13 13 15 5 6 6 8 7 7 7 14 14 19 9 9 21 8 8 23 18 7 7 26 26 26 29 1 1 1 1 1 1 4 5 5 5 5 5 5 6 7 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 3 4 5 4 5 5 21 6 15 19 15 19 19 16 25 14 29 29 15 27 27 12 8 17 17 14 19 23 19 23 23 21 24 24 23 24 24 22 26 27 27 29 30 30 109.0508 108.3872 113.4005 107.7936 107.4983 110.5582 127.3831 110.5524 105.4303 120.3523 135.3107 99.9404 83.375 151.5284 159.762 102.3378 106.8703 95.7746 101.407 108.9713 106.1521 153.2726 98.1918 86.2872 103.504 100.3373 105.3009 148.616 94.5616 101.7568 94.8767 102.8456 105.6133 98.2092 103.1169 102.774 103.0982 153.0507 101.5714 95.0992 105.0092 98.8673 118.7961 105.2715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 16 10 5 4 20 25 12 10 16 10 5 4 20 25 12 10 8 14 19 21 24 26 27 29 8 14 19 21 24 26 27 29 22 18 18 20 22 28 25 28 22 18 18 20 22 28 25 28 1 1 8 7 2 1 8 7 1 1 8 7 2 1 8 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 167.9224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.0023 178.5099 164.7072 164.9783 167.3043 165.3521 167.6709 178.5952 174.0605 186.2439 182.3156 174.6906 171.5891 185.3544 178.7642 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 15 19 1 6 19 1 1 1 6 6 6 15 15 15 5 5 25 25 25 18 18 11 11 11 29 29 29 11 11 14 14 13 13 15 15 6 6 17 17 13 27 7 14 19 9 9 21 21 8 24 7 7 27 27 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 6 6 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 18 18 18 20 20 20 20 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 20 20 6 6 6 15 15 15 18 18 18 18 18 18 18 18 18 16 16 18 18 18 25 25 18 18 18 18 18 18 28 28 28 28 25 25 25 25 22 22 22 22 15 15 23 23 23 22 22 22 22 23 23 28 28 28 28 21 21 21 6 15 19 6 15 19 6 15 19 9 24 16 16 16 12 12 12 7 14 23 7 14 23 7 14 23 8 17 14 19 23 26 27 7 19 23 7 19 23 26 30 26 30 7 26 7 26 23 24 23 24 5 5 22 22 22 8 23 8 23 18 18 29 30 29 30 -164.4608 -46.5607 70.6735 -78.4756 74.5402 165.8543 160.9042 -46.08 45.234 43.4882 -163.496 -72.1819 26.7968 -79.1536 -59.0663 159.3919 68.7837 48.3027 -168.8638 -71.4116 -111.4099 -10.1386 91.7204 128.3867 -130.342 -28.483 -6.7454 94.526 -163.6151 -52.636 50.4889 -39.2122 58.4723 -173.3774 55.9823 -50.4969 95.2425 -10.4755 -105.7769 -12.4335 -118.1514 146.5471 -77.2874 161.8268 26.0802 -94.8055 89.8373 -10.8942 -16.2672 -116.9987 -23.9284 81.6261 -110.4592 -4.9047 -33.235 80.5753 -171.6908 54.4308 -41.2673 -118.4994 -14.4195 -14.2693 89.8106 59.5147 -47.1823 -25.0559 85.0201 70.6387 -179.2853 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00089 0.00096 0.00107 0.00151 0.00181 0.00234 0.00246 0.00280 0.00310 0.00374 0.00407 0.00521 0.00561 0.00678 0.00698 0.00763 0.00844 0.00897 0.00967 0.01016 0.01055 0.01156 0.01167 0.01209 0.01264 0.01348 0.01434 0.01467 0.01544 0.01581 0.01611 0.01699 0.01736 0.01835 0.01913 0.01977 0.02055 0.02168 0.02243 0.02278 0.02468 0.02520 0.02719 0.02979 0.03194 0.03856 0.04036 0.05242 0.05615 0.06068 0.06446 0.06859 0.07095 0.07276 0.07527 0.07721 0.09313 0.10201 0.14042 0.15871 0.17150 0.21574 0.25181 0.28634 0.31585 0.38105 0.40078 0.41267 0.43407 0.44135 0.44619 0.45820 0.47111 0.47335 0.48028 0.48216 0.48590 0.49025 0.49211 0.50271 0.52492 0.52885 0.54257 Angle between quadratic step and forces= 73.49 degrees. 1 2 0.00095070 0.00000089 0.00000136 0.00000029 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 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.63398 2.72236 2.72959 2.74346 3.53567 1.84500 3.57338 3.32890 3.63321 1.85761 3.45254 1.85763 3.47608 1.83701 1.84117 1.87055 3.35405 1.82391 1.84686 3.55088 3.28625 1.82435 1.86264 3.65297 1.83627 3.58006 1.83831 1.84841 1.84082 1.84860 3.64589 1.86287 1.81598 1.90330 1.89171 1.97921 1.88135 1.87620 1.92961 2.22325 1.92950 1.84011 2.10054 2.36162 1.74429 1.45517 2.64467 2.78837 1.78613 1.86524 1.67158 1.76989 1.90191 1.85270 2.67511 1.71377 1.50600 1.80649 1.75122 1.83785 2.59384 1.65041 1.77599 1.65591 1.79499 1.84330 1.71407 1.79973 1.79374 1.79940 2.67124 1.77275 1.65979 1.83276 1.72556 2.07338 1.83733 2.93080 2.98455 3.11559 2.87468 2.87941 2.92001 2.88594 2.92641 3.11707 3.03793 3.25057 3.18201 3.04893 2.99480 3.23504 3.12002 -2.87038 -0.81264 1.23348 -1.36966 1.30097 2.89470 2.80831 -0.80425 0.78948 0.75901 -2.85354 -1.25981 0.46769 -1.38149 -1.03090 2.78191 1.20050 0.84304 -2.94723 -1.24637 -1.94447 -0.17695 1.60082 2.24077 -2.27490 -0.49712 -0.11773 1.64979 -2.85562 -0.91867 0.88120 -0.68438 1.02053 -3.02601 0.97708 -0.88134 1.66230 -0.18283 -1.84615 -0.21701 -2.06213 2.55773 -1.34892 2.82441 0.45519 -1.65467 1.56796 -0.19014 -0.28392 -2.04201 -0.41763 1.42464 -1.92788 -0.08560 -0.58006 1.40630 -2.99657 0.95000 -0.72025 -2.06820 -0.25167 -0.24905 1.56749 1.03873 -0.82349 -0.43731 1.48388 1.23288 -3.12912 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-2.06309 2.55668 -1.34837 2.82598 0.45580 -1.65305 1.56712 -0.19152 -0.28477 -2.04341 -0.41835 1.42408 -1.92882 -0.08639 -0.57877 1.40787 -2.99587 0.95130 -0.71910 -2.06842 -0.25166 -0.24915 1.56761 1.03796 -0.82430 -0.43807 1.48245 1.23209 -3.13058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000007 0.003943 0.000951 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.360977e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1075.5644903542 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) -0.0346763410 0.000000 1.393841 0.000000 1.440609 2.308459 0.000000 1.444437 2.302030 2.330994 0.000000 1.451775 2.378606 2.332531 2.380507 0.000000 2.013970 2.741970 3.171737 2.483727 0.976331 0.000000 4.163364 5.346502 3.956528 4.764703 3.187334 3.645744 0.000000 3.676055 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1.879042 2.375194 3.412012 2.346848 6.107055 6.332552 2.947528 2.922062 6.139560 5.953275 5.739640 4.852857 5.868954 0.978239 1.549007 0.000000 5.609360 6.679283 4.489125 6.198599 5.448489 6.252722 3.461662 7.138302 4.680091 2.745878 3.166149 4.411595 4.144545 2.943793 4.832878 7.584191 7.543758 3.913927 4.345932 5.605949 5.779982 6.284245 5.506014 6.003221 2.880776 1.929322 3.249433 0.000000 4.875679 6.015780 3.773085 5.328858 4.829726 5.609332 3.176484 6.392950 3.715278 1.774885 2.259022 4.264589 3.912531 2.117442 4.519339 6.845064 6.735355 3.394345 3.774352 4.647017 4.819532 5.547375 4.845678 5.175503 3.106741 2.297912 3.364674 0.985786 0.000000 6.380594 7.515219 5.297652 6.836293 6.191872 6.935753 3.932087 7.586213 4.930696 3.181577 3.793934 5.313879 5.089038 3.378733 5.693129 8.123962 8.104207 4.352883 4.935184 5.870675 6.188527 6.527337 5.766331 6.235235 3.461723 2.536122 4.005697 0.960977 1.547347 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1675,1.3971,-.561;1.7265,2.6669,-.695;-.0353,1.3271,-1.3507;2.1005,.4303,-1.0913;.8116,1.0651,.8067;1.6043,.8042,1.3135;-1.6602,-.7995,1.5633;2.6699,-1.1961,1.5677;.457,-2.1207,-1.7318;-1.2847,-1.1573,-1.4316;-.9103,-.2763,-1.6131;-1.6504,2.3859,.9681;-1.6119,2.4509,.0059;-1.1196,-1.2614,-.4612;-.7519,2.0625,1.176;3.1315,-.3288,1.5974;3.351,-.1585,.6728;-.7891,-1.1206,1.2403;-.2328,-.3124,1.1455;1.4079,-2.258,-1.5843;1.7541,-1.3507,-1.5481;1.5967,-2.6514,1.2301;.7072,-2.326,1.4519;1.5822,-2.6873,.2527;-3.2342,.1269,1.6144;-3.6422,-.1345,.7694;-2.8273,.9992,1.4402;-3.9744,-.799,-1.0112;-3.0421,-.9515,-1.2928;-4.412,-1.6484,-1.1141; 0.5438617 0.3822971 0.3220397 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= 1.97D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50007315971 -1012.50007316 1 1.009385983348e+03 -4.568265790042e+03 1.470849919522e+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= 860000000 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 82.68% 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= 4.92D+01 1.40D+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= 3.67D+00 2.21D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.72D-02 2.71D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.26D-04 1.41D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.60D-07 5.22D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.53D-10 1.58D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.01D-13 4.57D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.17D-16 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.977 -0.171 95.202 0.838 0.752 89.318 118.663 1.525 113.066 0.514 -0.378 110.869 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9245.700S Tue Aug 1 19:00:20 2023 -24.53081 -24.52789 -24.51014 -19.03219 -19.02446 -19.01759 -19.01389 -19.01131 -19.00615 -19.00537 -19.00113 -19.00038 -6.73558 -1.07685 -1.03831 -1.02760 -0.92773 -0.91559 -0.91145 -0.90329 -0.90266 -0.89766 -0.88943 -0.88640 -0.87763 -0.45814 -0.44495 -0.43134 -0.42942 -0.42661 -0.42021 -0.41626 -0.41352 -0.40619 -0.40193 -0.37858 -0.37628 -0.33008 -0.32528 -0.31186 -0.30803 -0.30306 -0.29908 -0.29010 -0.28709 -0.28192 -0.27871 -0.27389 -0.26514 -0.25936 -0.24749 -0.23920 -0.22956 -0.22326 -0.21836 -0.21267 -0.20840 -0.20639 -0.20032 -0.19792 -0.19422 0.09541 0.11753 0.12609 0.13565 0.14335 0.17383 0.17937 0.19070 0.19334 0.20350 0.21368 0.22096 0.23015 0.23458 0.24250 0.24615 0.24794 0.25224 0.26118 0.26616 0.26964 0.27481 0.28777 0.29047 0.30049 0.30425 0.30807 0.31084 0.31359 0.32290 0.32548 0.33119 0.33396 0.33689 0.34308 0.34627 0.34957 0.35446 0.36192 0.36362 0.36868 0.37599 0.37853 0.38312 0.38498 0.38652 0.39837 0.40437 0.41329 0.41609 0.42392 0.42663 0.43285 0.43573 0.44157 0.44481 0.47280 0.48554 0.49793 0.51289 0.52330 0.53193 0.54900 0.55348 0.56387 0.57235 0.58354 0.58770 0.59916 0.60676 0.61203 0.62463 0.63060 0.64143 0.64834 0.65890 0.66525 0.67050 0.67361 0.68355 0.69509 0.69846 0.70770 0.72389 0.72552 0.73663 0.73849 0.74879 0.75627 0.77324 0.79149 0.80112 0.81690 0.90428 1.04203 1.05085 1.06990 1.07993 1.08351 1.09597 1.10076 1.10670 1.11084 1.11651 1.12075 1.12433 1.13536 1.14034 1.14552 1.15920 1.16696 1.17557 1.19055 1.19423 1.20026 1.21132 1.21846 1.24408 1.25632 1.26703 1.29469 1.31494 1.32387 1.34660 1.35198 1.36620 1.37923 1.39518 1.40090 1.41306 1.42271 1.43478 1.44649 1.45728 1.46493 1.47308 1.48583 1.49536 1.50022 1.50887 1.51425 1.51789 1.52527 1.53304 1.53811 1.54515 1.55051 1.55810 1.57511 1.59252 1.59617 1.60620 1.61480 1.62911 1.63569 1.64984 1.65958 1.66346 1.67292 1.68542 1.69366 1.70343 1.72031 1.74591 1.76942 1.78429 1.81169 1.82616 1.83312 1.85119 1.85619 1.86692 1.87086 1.90148 1.92038 1.93613 1.93720 1.97272 2.11150 2.13718 2.16520 2.17623 2.20426 2.23016 2.28995 2.31911 2.33190 2.33608 2.34785 2.36695 2.38132 2.38668 2.40190 2.43440 2.45341 2.46822 2.48131 2.50526 2.51575 2.58112 2.59451 2.63357 2.68317 2.69452 2.73343 2.76932 2.78033 2.78820 2.82944 2.84548 2.85528 2.85588 2.87051 2.88816 2.89704 2.92939 2.95282 2.98630 3.17477 3.19824 3.20510 3.21700 3.22216 3.22281 3.22406 3.23051 3.23985 3.24596 3.25830 3.26112 3.27157 3.27675 3.28704 3.29032 3.31518 3.33151 3.37019 3.40091 3.44919 3.45276 3.45492 3.47034 3.47631 3.48968 3.50056 3.65240 3.78142 3.79899 3.80588 3.83311 3.84058 3.85866 3.88673 3.90876 3.91856 3.92831 3.93578 3.95765 3.96312 3.97653 4.00166 4.00803 4.01640 4.02035 4.02368 4.03369 4.04082 4.04831 4.05731 4.07686 4.09582 4.12636 4.21535 4.33387 4.35971 4.47774 4.77259 4.78202 5.08990 5.14213 5.14382 5.14617 5.15178 5.17943 5.23142 5.26408 5.28667 5.44474 5.46132 5.48109 5.50196 5.51975 5.54267 5.56658 5.58996 5.62129 5.71221 5.74566 5.75646 5.77487 5.77857 5.79245 5.80407 5.81657 5.86382 6.46638 6.46748 6.48718 6.52800 6.55260 6.59404 6.62037 6.73946 6.77468 14.67436 49.96612 50.00675 50.02038 50.02506 50.03390 50.03958 50.05917 50.07899 50.10139 66.96733 66.97338 66.97940 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 0.952367 -0.332296 -0.484634 -0.491002 -0.989166 0.418610 0.447531 0.400444 0.315963 -0.722643 0.303074 -0.549531 0.242315 0.396769 0.303954 -0.621297 0.252576 -0.883824 0.395206 -0.633241 0.287396 -0.682960 0.326123 0.360856 -0.704550 0.369012 0.362841 -0.669055 0.383501 0.245659 -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 0.952367 -0.332296 -0.484634 -0.491002 -0.570556 -0.022801 -0.003261 0.031723 -0.041086 -0.029882 0.004019 0.027303 -0.039894 -1.00000 -1.05834052e+00 -5.05012979e-01 -7.39546674e-01 1.04977101e+02 -1.70526792e-01 9.52020842e+01 8.37597783e-01 7.52455304e-01 8.93182372e+01 -0.0006 -0.0004 0.0004 2.2251 3.5096 5.3331 40.2267 51.3924 54.4712 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 40.2221 51.3894 54.4694 61.8671 66.6842 68.9423 82.8346 84.2079 89.0478 102.1723 135.8576 148.4847 156.1137 164.6699 172.2197 186.4664 190.0466 204.7878 214.0013 222.4187 232.5111 236.2740 258.4927 275.9085 286.2623 320.3014 350.0363 369.6385 409.0835 415.0204 454.1389 475.5641 495.4090 502.4220 510.1332 518.0145 536.6508 546.2255 573.2821 576.6931 621.8187 645.1680 671.7255 705.5207 715.6764 742.9368 759.5215 785.2677 838.7378 842.5766 863.5003 870.8330 900.6718 915.0433 988.4384 1023.9475 1099.6894 1116.1372 1301.8668 1664.6495 1696.9348 1698.7736 1709.2139 1712.3862 1718.4988 1722.9728 1739.3104 3291.3884 3398.4084 3427.5369 3453.5521 3467.7472 3556.3901 3569.4511 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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/ CONF38 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 1075.5644903542 30 30 30 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AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1675,1.3971,-.561;1.7265,2.6669,-.695;-.0353,1.3271,-1.3507;2.1005,.4303,-1.0913;.8116,1.0651,.8067;1.6043,.8042,1.3135;-1.6602,-.7995,1.5633;2.6699,-1.1961,1.5677;.457,-2.1207,-1.7318;-1.2847,-1.1573,-1.4316;-.9103,-.2763,-1.6131;-1.6504,2.3859,.9681;-1.6119,2.4509,.0059;-1.1196,-1.2614,-.4612;-.7519,2.0625,1.176;3.1315,-.3288,1.5974;3.351,-.1585,.6728;-.7891,-1.1206,1.2403;-.2328,-.3124,1.1455;1.4079,-2.258,-1.5843;1.7541,-1.3507,-1.5481;1.5967,-2.6514,1.2301;.7072,-2.326,1.4519;1.5822,-2.6873,.2527;-3.2342,.1269,1.6144;-3.6422,-.1345,.7694;-2.8273,.9992,1.4402;-3.9744,-.799,-1.0112;-3.0421,-.9515,-1.2928;-4.412,-1.6484,-1.1141; 0.5438617 0.3822971 0.3220397 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= 1.97D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50007315977 -1012.50007316 1 1.009385982764e+03 -4.568265786920e+03 1.470849916983e+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. PT86.400S Tue Aug 1 19:00:31 2023 -24.53081 -24.52789 -24.51014 -19.03219 -19.02446 -19.01759 -19.01389 -19.01131 -19.00615 -19.00537 -19.00113 -19.00038 -6.73558 -1.07685 -1.03831 -1.02760 -0.92773 -0.91559 -0.91145 -0.90329 -0.90266 -0.89766 -0.88943 -0.88640 -0.87763 -0.45814 -0.44495 -0.43134 -0.42942 -0.42661 -0.42021 -0.41626 -0.41352 -0.40619 -0.40193 -0.37858 -0.37628 -0.33008 -0.32528 -0.31186 -0.30803 -0.30306 -0.29908 -0.29010 -0.28709 -0.28192 -0.27871 -0.27389 -0.26514 -0.25936 -0.24749 -0.23920 -0.22956 -0.22326 -0.21836 -0.21267 -0.20840 -0.20639 -0.20032 -0.19792 -0.19422 0.09541 0.11753 0.12609 0.13565 0.14335 0.17383 0.17937 0.19070 0.19334 0.20350 0.21368 0.22096 0.23015 0.23458 0.24250 0.24615 0.24794 0.25224 0.26118 0.26616 0.26964 0.27481 0.28777 0.29047 0.30049 0.30425 0.30807 0.31084 0.31359 0.32290 0.32548 0.33119 0.33396 0.33689 0.34308 0.34627 0.34957 0.35446 0.36192 0.36362 0.36868 0.37599 0.37853 0.38312 0.38498 0.38652 0.39837 0.40437 0.41329 0.41609 0.42392 0.42663 0.43285 0.43573 0.44157 0.44481 0.47280 0.48554 0.49793 0.51289 0.52330 0.53193 0.54900 0.55348 0.56387 0.57235 0.58354 0.58770 0.59916 0.60676 0.61203 0.62463 0.63060 0.64143 0.64834 0.65890 0.66525 0.67050 0.67361 0.68355 0.69509 0.69846 0.70770 0.72389 0.72552 0.73663 0.73849 0.74879 0.75627 0.77324 0.79149 0.80112 0.81690 0.90428 1.04203 1.05085 1.06990 1.07993 1.08351 1.09597 1.10076 1.10670 1.11084 1.11651 1.12075 1.12433 1.13536 1.14034 1.14552 1.15920 1.16696 1.17557 1.19055 1.19423 1.20026 1.21132 1.21846 1.24408 1.25632 1.26703 1.29469 1.31494 1.32387 1.34660 1.35198 1.36620 1.37923 1.39518 1.40090 1.41306 1.42271 1.43478 1.44649 1.45728 1.46493 1.47308 1.48583 1.49536 1.50022 1.50887 1.51425 1.51789 1.52527 1.53304 1.53811 1.54515 1.55051 1.55810 1.57511 1.59252 1.59617 1.60620 1.61480 1.62911 1.63569 1.64984 1.65958 1.66346 1.67292 1.68542 1.69366 1.70343 1.72031 1.74591 1.76942 1.78429 1.81169 1.82616 1.83312 1.85119 1.85619 1.86692 1.87086 1.90148 1.92038 1.93613 1.93720 1.97272 2.11150 2.13718 2.16520 2.17623 2.20426 2.23016 2.28995 2.31911 2.33190 2.33608 2.34785 2.36695 2.38132 2.38668 2.40190 2.43440 2.45341 2.46822 2.48131 2.50526 2.51575 2.58112 2.59451 2.63357 2.68317 2.69452 2.73343 2.76932 2.78033 2.78820 2.82944 2.84548 2.85528 2.85588 2.87051 2.88816 2.89704 2.92939 2.95282 2.98630 3.17477 3.19824 3.20510 3.21700 3.22216 3.22281 3.22406 3.23051 3.23985 3.24596 3.25830 3.26112 3.27157 3.27675 3.28704 3.29032 3.31518 3.33151 3.37019 3.40091 3.44919 3.45276 3.45492 3.47034 3.47631 3.48968 3.50056 3.65240 3.78142 3.79899 3.80588 3.83311 3.84058 3.85866 3.88673 3.90876 3.91856 3.92831 3.93578 3.95765 3.96312 3.97653 4.00166 4.00803 4.01640 4.02035 4.02368 4.03369 4.04082 4.04831 4.05731 4.07686 4.09582 4.12636 4.21535 4.33387 4.35971 4.47774 4.77259 4.78202 5.08990 5.14213 5.14382 5.14617 5.15178 5.17943 5.23142 5.26408 5.28667 5.44474 5.46132 5.48109 5.50196 5.51975 5.54267 5.56658 5.58996 5.62129 5.71221 5.74566 5.75646 5.77487 5.77857 5.79245 5.80407 5.81657 5.86382 6.46638 6.46748 6.48718 6.52800 6.55260 6.59404 6.62037 6.73946 6.77468 14.67436 49.96612 50.00675 50.02038 50.02506 50.03390 50.03958 50.05917 50.07899 50.10139 66.96733 66.97338 66.97940 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 0.952367 -0.332296 -0.484634 -0.491002 -0.989166 0.418610 0.447531 0.400444 0.315963 -0.722643 0.303074 -0.549531 0.242315 0.396769 0.303954 -0.621296 0.252576 -0.883823 0.395206 -0.633241 0.287396 -0.682960 0.326124 0.360856 -0.704550 0.369012 0.362841 -0.669054 0.383501 0.245659 -1.00000 -2.6900 -1.2836 -1.8797 3.5238 -115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416 -5.7941 -1.0913 6.8853 8.9073 3.6994 2.2416 10.6011 3.5833 -16.3527 -49.2783 -23.2980 -47.5070 -2.2388 13.6906 -10.2220 9.8158 -2581.6243 -1618.5222 -892.6020 162.9694 -13.3502 110.5192 0.8017 3.2039 -16.2186 -632.5475 -696.3878 -434.7261 29.0603 45.1725 43.1242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF38 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000732 RMSD=2.368e-09 Dipole=1.1852992,-0.0538387,-0.7170905 Quadrupole=-2.955559,1.7526681,1.202891,0.510464,-8.1427347,1.9276042 PG=C01 [X(B1F3H17O9)] 0 -0.9427384185 -1.4472164162 0.6083929048 0 -1.4231235315 -2.4324169233 1.4694408758 0 0.4060236668 -1.7759700444 0.2235358237 0 -1.755548968 -1.4498442491 -0.5856469594 0 -0.9163410404 -0.1236079408 1.2042242049 0 -1.8101184339 0.2693047071 1.2061249604 0 1.2687743083 2.077493215 0.4697004284 0 -2.9575892055 1.4727234318 -0.3547848443 0 -0.0766651494 -0.0679327516 -2.7972213289 0 1.5755065408 -0.0815648236 -1.6475350053 0 1.2754479415 -0.830570799 -1.1014374513 0 1.4780408232 -0.320083764 2.6396322 0 1.6613514803 -1.1070996982 2.1118423502 0 1.1912757396 0.6956782823 -1.169971538 0 0.5476356064 -0.1396958294 2.4009735734 0 -3.3909643728 0.8772787493 0.2963272509 0 -3.3897313458 0.0196084846 -0.1468463423 0 0.4859023592 1.8535867619 -0.0810091199 0 -0.0127875029 1.1798366856 0.4375591133 0 -1.0395382497 -0.0575488019 -2.9304677453 0 -1.3609351849 -0.6496380096 -2.230208687 0 -1.8741599358 2.3090176405 -1.5837761733 0 -1.0503280628 2.4561565143 -1.0878183805 0 -1.6384967569 1.5821114715 -2.1943634054 0 2.8134432475 1.8620332639 1.4212866798 0 3.3961643785 1.4512327863 0.7575197992 0 2.4799041907 1.1174856394 1.9610568566 0 4.107383863 0.5514763963 -0.7938947119 0 3.2600060397 0.2447182201 -1.1934242964 0 4.5345649071 1.0749041672 -1.4772810537 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:-.9427,-1.4472,.6084;-1.4231,-2.4324,1.4694;.406,-1.776,.2235;-1.7555,-1.4498,-.5856;-.9163,-.1236,1.2042;-1.8101,.2693,1.2061;1.2688,2.0775,.4697;-2.9576,1.4727,-.3548;-.0767,-.0679,-2.7972;1.5755,-.0816,-1.6475;1.2754,-.8306,-1.1014;1.478,-.3201,2.6396;1.6614,-1.1071,2.1118;1.1913,.6957,-1.17;.5476,-.1397,2.401;-3.391,.8773,.2963;-3.3897,.0196,-.1468;.4859,1.8536,-.081;-.0128,1.1798,.4376;-1.0395,-.0575,-2.9305;-1.3609,-.6496,-2.2302;-1.8742,2.309,-1.5838;-1.0503,2.4562,-1.0878;-1.6385,1.5821,-2.1944;2.8134,1.862,1.4213;3.3962,1.4512,.7575;2.4799,1.1175,1.9611;4.1074,.5515,-.7939;3.26,.2447,-1.1934;4.5346,1.0749,-1.4773; 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/ CONF38 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 1075.5644903542 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) -0.0346763410 0.000000 1.393841 0.000000 1.440609 2.308459 0.000000 1.444437 2.302030 2.330994 0.000000 1.451775 2.378606 2.332531 2.380507 0.000000 2.013970 2.741970 3.171737 2.483727 0.976331 0.000000 4.163364 5.346502 3.956528 4.764703 3.187334 3.645744 0.000000 3.676055 4.575206 4.711938 3.168533 3.024149 2.280646 4.348295 0.000000 3.775012 5.060449 3.503620 3.101514 4.088976 4.375542 4.133502 4.079074 0.000000 3.646337 4.922786 2.782015 3.754427 3.787295 4.441727 3.039458 4.963464 2.012868 0.000000 2.867773 4.056799 1.845327 3.136317 3.258805 4.006905 3.305352 4.876603 2.299024 0.974304 0.000000 3.355076 3.774659 3.017673 4.704773 2.798582 3.635150 3.240489 5.644068 5.660395 4.294903 3.781170 0.000000 3.026107 3.418060 2.364093 4.366822 2.904398 3.842644 3.604494 5.837324 5.310318 3.897693 3.248162 0.965173 0.000000 3.508361 4.856600 2.944067 3.691677 3.278732 3.851752 2.145680 4.299001 2.199709 0.989852 1.530104 3.953111 3.773762 0.000000 2.672858 3.163576 2.727395 3.992624 1.890951 2.674687 3.027505 4.741382 5.236042 4.177358 3.643337 0.977319 1.503273 3.723409 0.000000 3.390350 4.025255 4.632726 2.977913 2.819541 1.922612 4.814949 0.983013 4.631204 5.418839 5.161967 5.534615 5.723613 4.814555 4.579994 0.000000 2.951226 3.534453 4.215334 2.241069 2.821978 2.094769 5.129980 1.530205 4.243649 5.188053 4.837142 5.619169 5.646644 4.742308 4.692507 0.965403 0.000000 3.662184 4.941468 3.643187 4.023856 2.743613 3.072194 0.983007 3.475291 3.374393 2.717729 2.978147 3.620921 3.867291 1.739006 3.183901 4.015676 4.288164 0.000000 2.792025 4.012755 2.992992 3.316533 1.761577 2.156423 1.564999 3.063568 3.467681 2.908854 2.840739 3.053106 3.291815 2.065994 2.431098 3.394638 3.618205 0.985669 0.000000 3.803167 5.014612 3.871739 2.819458 4.137054 4.220430 4.631183 3.557358 0.972104 2.912894 3.049930 6.118263 5.815604 2.939937 5.563285 4.100648 3.643887 3.754840 3.732150 0.000000 2.978033 4.107259 3.226706 1.870998 3.502813 3.585333 4.652110 3.251298 1.519616 3.047114 2.873565 5.646569 5.310075 3.073721 5.034931 3.582719 2.984008 3.781005 3.504492 0.971714 0.000000 4.447746 5.657453 5.015251 3.890935 3.822045 3.456599 3.761437 1.839464 3.217659 4.197517 4.473220 5.998883 6.150390 3.488695 5.266832 2.808088 3.098890 2.834717 2.970783 2.847948 3.071631 0.000000 4.257350 5.529620 4.663851 4.000794 3.453490 3.259107 2.819129 2.267625 3.200173 3.694363 4.026412 5.290940 5.503438 2.851459 4.632883 3.144407 3.506423 1.933070 2.243270 3.116759 3.323777 0.972791 0.000000 4.185254 5.439328 4.615519 3.434301 3.870579 3.649142 3.974275 2.266279 2.350617 3.660144 3.937842 6.057942 6.055102 3.137317 5.372236 3.125935 3.114573 3.008826 3.119579 1.894489 2.249229 0.978134 1.527854 0.000000 5.071571 6.032671 4.523864 5.989324 4.230978 4.894936 1.827003 6.050687 5.465648 3.837672 3.997460 2.833602 3.258824 3.272068 3.178143 6.382002 6.658299 2.770273 3.069315 6.121113 6.088296 5.586038 4.645139 5.742042 0.000000 5.220089 6.230177 4.431808 6.063043 4.612740 5.357572 2.236254 6.450416 5.196594 3.383571 3.627642 3.218557 3.374734 3.024503 3.653233 6.826949 6.993984 3.055265 3.434674 5.962645 5.997514 5.830419 4.917971 5.837684 0.974119 0.000000 4.485742 5.298785 3.961319 5.569196 3.694265 4.437750 2.147695 5.920781 5.530142 3.908656 3.824201 1.879042 2.375194 3.412012 2.346848 6.107055 6.332552 2.947528 2.922062 6.139560 5.953275 5.739640 4.852857 5.868954 0.978239 1.549007 0.000000 5.609360 6.679283 4.489125 6.198599 5.448489 6.252722 3.461662 7.138302 4.680091 2.745878 3.166149 4.411595 4.144545 2.943793 4.832878 7.584191 7.543758 3.913927 4.345932 5.605949 5.779982 6.284245 5.506014 6.003221 2.880776 1.929322 3.249433 0.000000 4.875679 6.015780 3.773085 5.328858 4.829726 5.609332 3.176484 6.392950 3.715278 1.774885 2.259022 4.264589 3.912531 2.117442 4.519339 6.845064 6.735355 3.394345 3.774352 4.647017 4.819532 5.547375 4.845678 5.175503 3.106741 2.297912 3.364674 0.985786 0.000000 6.380594 7.515219 5.297652 6.836293 6.191872 6.935753 3.932087 7.586213 4.930696 3.181577 3.793934 5.313879 5.089038 3.378733 5.693129 8.123962 8.104207 4.352883 4.935184 5.870675 6.188527 6.527337 5.766331 6.235235 3.461723 2.536122 4.005697 0.960977 1.547347 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1675,1.3971,-.561;1.7265,2.6669,-.695;-.0353,1.3271,-1.3507;2.1005,.4303,-1.0913;.8116,1.0651,.8067;1.6043,.8042,1.3135;-1.6602,-.7995,1.5633;2.6699,-1.1961,1.5677;.457,-2.1207,-1.7318;-1.2847,-1.1573,-1.4316;-.9103,-.2763,-1.6131;-1.6504,2.3859,.9681;-1.6119,2.4509,.0059;-1.1196,-1.2614,-.4612;-.7519,2.0625,1.176;3.1315,-.3288,1.5974;3.351,-.1585,.6728;-.7891,-1.1206,1.2403;-.2328,-.3124,1.1455;1.4079,-2.258,-1.5843;1.7541,-1.3507,-1.5481;1.5967,-2.6514,1.2301;.7072,-2.326,1.4519;1.5822,-2.6873,.2527;-3.2342,.1269,1.6144;-3.6422,-.1345,.7694;-2.8273,.9992,1.4402;-3.9744,-.799,-1.0112;-3.0421,-.9515,-1.2928;-4.412,-1.6484,-1.1141; 0.5438617 0.3822971 0.3220397 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= 1.97D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50007315977 -1012.50007316 1 1.009385982764e+03 -4.568265786920e+03 1.470849916983e+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. PT3871S Tue Aug 1 19:09:43 2023 -24.53081 -24.52789 -24.51014 -19.03219 -19.02446 -19.01759 -19.01389 -19.01131 -19.00615 -19.00537 -19.00113 -19.00038 -6.73558 -1.07685 -1.03831 -1.02760 -0.92773 -0.91559 -0.91145 -0.90329 -0.90266 -0.89766 -0.88943 -0.88640 -0.87763 -0.45814 -0.44495 -0.43134 -0.42942 -0.42661 -0.42021 -0.41626 -0.41352 -0.40619 -0.40193 -0.37858 -0.37628 -0.33008 -0.32528 -0.31186 -0.30803 -0.30306 -0.29908 -0.29010 -0.28709 -0.28192 -0.27871 -0.27389 -0.26514 -0.25936 -0.24749 -0.23920 -0.22956 -0.22326 -0.21836 -0.21267 -0.20840 -0.20639 -0.20032 -0.19792 -0.19422 0.09541 0.11753 0.12609 0.13565 0.14335 0.17383 0.17937 0.19070 0.19334 0.20350 0.21368 0.22096 0.23015 0.23458 0.24250 0.24615 0.24794 0.25224 0.26118 0.26616 0.26964 0.27481 0.28777 0.29047 0.30049 0.30425 0.30807 0.31084 0.31359 0.32290 0.32548 0.33119 0.33396 0.33689 0.34308 0.34627 0.34957 0.35446 0.36192 0.36362 0.36868 0.37599 0.37853 0.38312 0.38498 0.38652 0.39837 0.40437 0.41329 0.41609 0.42392 0.42663 0.43285 0.43573 0.44157 0.44481 0.47280 0.48554 0.49793 0.51289 0.52330 0.53193 0.54900 0.55348 0.56387 0.57235 0.58354 0.58770 0.59916 0.60676 0.61203 0.62463 0.63060 0.64143 0.64834 0.65890 0.66525 0.67050 0.67361 0.68355 0.69509 0.69846 0.70770 0.72389 0.72552 0.73663 0.73849 0.74879 0.75627 0.77324 0.79149 0.80112 0.81690 0.90428 1.04203 1.05085 1.06990 1.07993 1.08351 1.09597 1.10076 1.10670 1.11084 1.11651 1.12075 1.12433 1.13536 1.14034 1.14552 1.15920 1.16696 1.17557 1.19055 1.19423 1.20026 1.21132 1.21846 1.24408 1.25632 1.26703 1.29469 1.31494 1.32387 1.34660 1.35198 1.36620 1.37923 1.39518 1.40090 1.41306 1.42271 1.43478 1.44649 1.45728 1.46493 1.47308 1.48583 1.49536 1.50022 1.50887 1.51425 1.51789 1.52527 1.53304 1.53811 1.54515 1.55051 1.55810 1.57511 1.59252 1.59617 1.60620 1.61480 1.62911 1.63569 1.64984 1.65958 1.66346 1.67292 1.68542 1.69366 1.70343 1.72031 1.74591 1.76942 1.78429 1.81169 1.82616 1.83312 1.85119 1.85619 1.86692 1.87086 1.90148 1.92038 1.93613 1.93720 1.97272 2.11150 2.13718 2.16520 2.17623 2.20426 2.23016 2.28995 2.31911 2.33190 2.33608 2.34785 2.36695 2.38132 2.38668 2.40190 2.43440 2.45341 2.46822 2.48131 2.50526 2.51575 2.58112 2.59451 2.63357 2.68317 2.69452 2.73343 2.76932 2.78033 2.78820 2.82944 2.84548 2.85528 2.85588 2.87051 2.88816 2.89704 2.92939 2.95282 2.98630 3.17477 3.19824 3.20510 3.21700 3.22216 3.22281 3.22406 3.23051 3.23985 3.24596 3.25830 3.26112 3.27157 3.27675 3.28704 3.29032 3.31518 3.33151 3.37019 3.40091 3.44919 3.45276 3.45492 3.47034 3.47631 3.48968 3.50056 3.65240 3.78142 3.79899 3.80588 3.83311 3.84058 3.85866 3.88673 3.90876 3.91856 3.92831 3.93578 3.95765 3.96312 3.97653 4.00166 4.00803 4.01640 4.02035 4.02368 4.03369 4.04082 4.04831 4.05731 4.07686 4.09582 4.12636 4.21535 4.33387 4.35971 4.47774 4.77259 4.78202 5.08990 5.14213 5.14382 5.14617 5.15178 5.17943 5.23142 5.26408 5.28667 5.44474 5.46132 5.48109 5.50196 5.51975 5.54267 5.56658 5.58996 5.62129 5.71221 5.74566 5.75646 5.77487 5.77857 5.79245 5.80407 5.81657 5.86382 6.46638 6.46748 6.48718 6.52800 6.55260 6.59404 6.62037 6.73946 6.77468 14.67436 49.96612 50.00675 50.02038 50.02506 50.03390 50.03958 50.05917 50.07899 50.10139 66.96733 66.97338 66.97940 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 0.952367 -0.332296 -0.484634 -0.491002 -0.989166 0.418610 0.447531 0.400444 0.315963 -0.722643 0.303074 -0.549531 0.242315 0.396769 0.303954 -0.621296 0.252576 -0.883823 0.395206 -0.633241 0.287396 -0.682960 0.326124 0.360856 -0.704550 0.369012 0.362841 -0.669054 0.383501 0.245659 -1.00000 -2.6900 -1.2836 -1.8797 3.5238 -115.7787 -111.0759 -103.0994 8.9073 3.6994 2.2416 -5.7941 -1.0913 6.8853 8.9073 3.6994 2.2416 10.6011 3.5833 -16.3527 -49.2783 -23.2980 -47.5070 -2.2388 13.6906 -10.2220 9.8158 -2581.6243 -1618.5222 -892.6020 162.9694 -13.3502 110.5192 0.8017 3.2039 -16.2186 -632.5475 -696.3878 -434.7261 29.0603 45.1725 43.1242 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF38 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5000732 RMSD=2.368e-09 Dipole=1.1852992,-0.0538387,-0.7170905 Quadrupole=-2.955559,1.7526681,1.202891,0.510464,-8.1427347,1.9276042 PG=C01 [X(B1F3H17O9)] 0 -0.9427384185 -1.4472164162 0.6083929048 0 -1.4231235315 -2.4324169233 1.4694408758 0 0.4060236668 -1.7759700444 0.2235358237 0 -1.755548968 -1.4498442491 -0.5856469594 0 -0.9163410404 -0.1236079408 1.2042242049 0 -1.8101184339 0.2693047071 1.2061249604 0 1.2687743083 2.077493215 0.4697004284 0 -2.9575892055 1.4727234318 -0.3547848443 0 -0.0766651494 -0.0679327516 -2.7972213289 0 1.5755065408 -0.0815648236 -1.6475350053 0 1.2754479415 -0.830570799 -1.1014374513 0 1.4780408232 -0.320083764 2.6396322 0 1.6613514803 -1.1070996982 2.1118423502 0 1.1912757396 0.6956782823 -1.169971538 0 0.5476356064 -0.1396958294 2.4009735734 0 -3.3909643728 0.8772787493 0.2963272509 0 -3.3897313458 0.0196084846 -0.1468463423 0 0.4859023592 1.8535867619 -0.0810091199 0 -0.0127875029 1.1798366856 0.4375591133 0 -1.0395382497 -0.0575488019 -2.9304677453 0 -1.3609351849 -0.6496380096 -2.230208687 0 -1.8741599358 2.3090176405 -1.5837761733 0 -1.0503280628 2.4561565143 -1.0878183805 0 -1.6384967569 1.5821114715 -2.1943634054 0 2.8134432475 1.8620332639 1.4212866798 0 3.3961643785 1.4512327863 0.7575197992 0 2.4799041907 1.1174856394 1.9610568566 0 4.107383863 0.5514763963 -0.7938947119 0 3.2600060397 0.2447182201 -1.1934242964 0 4.5345649071 1.0749041672 -1.4772810537 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:-.9427,-1.4472,.6084;-1.4231,-2.4324,1.4694;.406,-1.776,.2235;-1.7555,-1.4498,-.5856;-.9163,-.1236,1.2042;-1.8101,.2693,1.2061;1.2688,2.0775,.4697;-2.9576,1.4727,-.3548;-.0767,-.0679,-2.7972;1.5755,-.0816,-1.6475;1.2754,-.8306,-1.1014;1.478,-.3201,2.6396;1.6614,-1.1071,2.1118;1.1913,.6957,-1.17;.5476,-.1397,2.401;-3.391,.8773,.2963;-3.3897,.0196,-.1468;.4859,1.8536,-.081;-.0128,1.1798,.4376;-1.0395,-.0575,-2.9305;-1.3609,-.6496,-2.2302;-1.8742,2.309,-1.5838;-1.0503,2.4562,-1.0878;-1.6385,1.5821,-2.1944;2.8134,1.862,1.4213;3.3962,1.4512,.7575;2.4799,1.1175,1.9611;4.1074,.5515,-.7939;3.26,.2447,-1.1934;4.5346,1.0749,-1.4773; 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/ CONF38 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 1075.5644903542 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) -0.0346763410 0.000000 1.393841 0.000000 1.440609 2.308459 0.000000 1.444437 2.302030 2.330994 0.000000 1.451775 2.378606 2.332531 2.380507 0.000000 2.013970 2.741970 3.171737 2.483727 0.976331 0.000000 4.163364 5.346502 3.956528 4.764703 3.187334 3.645744 0.000000 3.676055 4.575206 4.711938 3.168533 3.024149 2.280646 4.348295 0.000000 3.775012 5.060449 3.503620 3.101514 4.088976 4.375542 4.133502 4.079074 0.000000 3.646337 4.922786 2.782015 3.754427 3.787295 4.441727 3.039458 4.963464 2.012868 0.000000 2.867773 4.056799 1.845327 3.136317 3.258805 4.006905 3.305352 4.876603 2.299024 0.974304 0.000000 3.355076 3.774659 3.017673 4.704773 2.798582 3.635150 3.240489 5.644068 5.660395 4.294903 3.781170 0.000000 3.026107 3.418060 2.364093 4.366822 2.904398 3.842644 3.604494 5.837324 5.310318 3.897693 3.248162 0.965173 0.000000 3.508361 4.856600 2.944067 3.691677 3.278732 3.851752 2.145680 4.299001 2.199709 0.989852 1.530104 3.953111 3.773762 0.000000 2.672858 3.163576 2.727395 3.992624 1.890951 2.674687 3.027505 4.741382 5.236042 4.177358 3.643337 0.977319 1.503273 3.723409 0.000000 3.390350 4.025255 4.632726 2.977913 2.819541 1.922612 4.814949 0.983013 4.631204 5.418839 5.161967 5.534615 5.723613 4.814555 4.579994 0.000000 2.951226 3.534453 4.215334 2.241069 2.821978 2.094769 5.129980 1.530205 4.243649 5.188053 4.837142 5.619169 5.646644 4.742308 4.692507 0.965403 0.000000 3.662184 4.941468 3.643187 4.023856 2.743613 3.072194 0.983007 3.475291 3.374393 2.717729 2.978147 3.620921 3.867291 1.739006 3.183901 4.015676 4.288164 0.000000 2.792025 4.012755 2.992992 3.316533 1.761577 2.156423 1.564999 3.063568 3.467681 2.908854 2.840739 3.053106 3.291815 2.065994 2.431098 3.394638 3.618205 0.985669 0.000000 3.803167 5.014612 3.871739 2.819458 4.137054 4.220430 4.631183 3.557358 0.972104 2.912894 3.049930 6.118263 5.815604 2.939937 5.563285 4.100648 3.643887 3.754840 3.732150 0.000000 2.978033 4.107259 3.226706 1.870998 3.502813 3.585333 4.652110 3.251298 1.519616 3.047114 2.873565 5.646569 5.310075 3.073721 5.034931 3.582719 2.984008 3.781005 3.504492 0.971714 0.000000 4.447746 5.657453 5.015251 3.890935 3.822045 3.456599 3.761437 1.839464 3.217659 4.197517 4.473220 5.998883 6.150390 3.488695 5.266832 2.808088 3.098890 2.834717 2.970783 2.847948 3.071631 0.000000 4.257350 5.529620 4.663851 4.000794 3.453490 3.259107 2.819129 2.267625 3.200173 3.694363 4.026412 5.290940 5.503438 2.851459 4.632883 3.144407 3.506423 1.933070 2.243270 3.116759 3.323777 0.972791 0.000000 4.185254 5.439328 4.615519 3.434301 3.870579 3.649142 3.974275 2.266279 2.350617 3.660144 3.937842 6.057942 6.055102 3.137317 5.372236 3.125935 3.114573 3.008826 3.119579 1.894489 2.249229 0.978134 1.527854 0.000000 5.071571 6.032671 4.523864 5.989324 4.230978 4.894936 1.827003 6.050687 5.465648 3.837672 3.997460 2.833602 3.258824 3.272068 3.178143 6.382002 6.658299 2.770273 3.069315 6.121113 6.088296 5.586038 4.645139 5.742042 0.000000 5.220089 6.230177 4.431808 6.063043 4.612740 5.357572 2.236254 6.450416 5.196594 3.383571 3.627642 3.218557 3.374734 3.024503 3.653233 6.826949 6.993984 3.055265 3.434674 5.962645 5.997514 5.830419 4.917971 5.837684 0.974119 0.000000 4.485742 5.298785 3.961319 5.569196 3.694265 4.437750 2.147695 5.920781 5.530142 3.908656 3.824201 1.879042 2.375194 3.412012 2.346848 6.107055 6.332552 2.947528 2.922062 6.139560 5.953275 5.739640 4.852857 5.868954 0.978239 1.549007 0.000000 5.609360 6.679283 4.489125 6.198599 5.448489 6.252722 3.461662 7.138302 4.680091 2.745878 3.166149 4.411595 4.144545 2.943793 4.832878 7.584191 7.543758 3.913927 4.345932 5.605949 5.779982 6.284245 5.506014 6.003221 2.880776 1.929322 3.249433 0.000000 4.875679 6.015780 3.773085 5.328858 4.829726 5.609332 3.176484 6.392950 3.715278 1.774885 2.259022 4.264589 3.912531 2.117442 4.519339 6.845064 6.735355 3.394345 3.774352 4.647017 4.819532 5.547375 4.845678 5.175503 3.106741 2.297912 3.364674 0.985786 0.000000 6.380594 7.515219 5.297652 6.836293 6.191872 6.935753 3.932087 7.586213 4.930696 3.181577 3.793934 5.313879 5.089038 3.378733 5.693129 8.123962 8.104207 4.352883 4.935184 5.870675 6.188527 6.527337 5.766331 6.235235 3.461723 2.536122 4.005697 0.960977 1.547347 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1675,1.3971,-.561;1.7265,2.6669,-.695;-.0353,1.3271,-1.3507;2.1005,.4303,-1.0913;.8116,1.0651,.8067;1.6043,.8042,1.3135;-1.6602,-.7995,1.5633;2.6699,-1.1961,1.5677;.457,-2.1207,-1.7318;-1.2847,-1.1573,-1.4316;-.9103,-.2763,-1.6131;-1.6504,2.3859,.9681;-1.6119,2.4509,.0059;-1.1196,-1.2614,-.4612;-.7519,2.0625,1.176;3.1315,-.3288,1.5974;3.351,-.1585,.6728;-.7891,-1.1206,1.2403;-.2328,-.3124,1.1455;1.4079,-2.258,-1.5843;1.7541,-1.3507,-1.5481;1.5967,-2.6514,1.2301;.7072,-2.326,1.4519;1.5822,-2.6873,.2527;-3.2342,.1269,1.6144;-3.6422,-.1345,.7694;-2.8273,.9992,1.4402;-3.9744,-.799,-1.0112;-3.0421,-.9515,-1.2928;-4.412,-1.6484,-1.1141; 0.5438617 0.3822971 0.3220397 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.78D-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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50665927088 -1012.54951040544 -0.042851134554 -1012.54975809449 -0.000247689057 -1012.55015273111 -0.000394636619 -1012.55017991188 -0.000027180768 -1012.55018126732 -0.000001355437 -1012.55018139292 -0.000000125598 -1012.55018141113 -0.000000018219 -1012.55018141142 -0.000000000281 -1012.55018141154 -0.000000000127 -1012.55018141 10 1.009228585361e+03 -4.568640326530e+03 1.471331745744e+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. PT3007.300S Tue Aug 1 19:16:00 2023 -24.52616 -24.52335 -24.50676 -19.03009 -19.02046 -19.01536 -19.00990 -19.00893 -19.00442 -19.00362 -18.99965 -18.99495 -6.72300 -1.07070 -1.03273 -1.02260 -0.92331 -0.91118 -0.90740 -0.89923 -0.89852 -0.89361 -0.88555 -0.88250 -0.87263 -0.45211 -0.44103 -0.42641 -0.42459 -0.42192 -0.41656 -0.41277 -0.41009 -0.40298 -0.39692 -0.37328 -0.37106 -0.32723 -0.32167 -0.30966 -0.30543 -0.30023 -0.29699 -0.28825 -0.28424 -0.28003 -0.27706 -0.27201 -0.26220 -0.25707 -0.24458 -0.23549 -0.22758 -0.22032 -0.21558 -0.21037 -0.20651 -0.20421 -0.19881 -0.19526 -0.19278 0.09626 0.11780 0.12624 0.13541 0.14315 0.17377 0.17857 0.19004 0.19192 0.20216 0.21295 0.22015 0.22820 0.23413 0.24127 0.24502 0.24538 0.24935 0.25899 0.26459 0.26839 0.27251 0.28273 0.28872 0.29668 0.30131 0.30458 0.30774 0.30976 0.32032 0.32179 0.32794 0.33163 0.33596 0.34036 0.34255 0.34734 0.35184 0.35683 0.36061 0.36420 0.37328 0.37404 0.37660 0.38001 0.38178 0.38921 0.39628 0.40092 0.40731 0.41347 0.41607 0.42124 0.42469 0.43208 0.43833 0.45214 0.47988 0.48352 0.49905 0.50788 0.51784 0.52896 0.53431 0.53559 0.54422 0.54793 0.56590 0.56837 0.57556 0.58081 0.59014 0.59917 0.61101 0.61721 0.62166 0.62883 0.63024 0.63410 0.64019 0.64481 0.65104 0.66650 0.67191 0.67547 0.68340 0.69547 0.70066 0.70550 0.70999 0.71612 0.73562 0.74199 0.74780 0.75645 0.76234 0.76878 0.77090 0.78074 0.79940 0.80653 0.81116 0.82386 0.82777 0.83690 0.84502 0.85244 0.86431 0.87161 0.88601 0.89712 0.90148 0.92206 0.92992 0.93424 0.94819 0.96037 0.97396 0.98132 0.99033 1.00611 1.00732 1.01411 1.01540 1.02548 1.03210 1.03458 1.04103 1.05086 1.05473 1.05819 1.06674 1.07306 1.08847 1.09540 1.10044 1.10972 1.11365 1.12489 1.12725 1.12899 1.13859 1.14330 1.14585 1.15126 1.15987 1.16596 1.16762 1.17458 1.18159 1.18811 1.19217 1.20275 1.20587 1.21617 1.21992 1.22504 1.23810 1.24204 1.24977 1.25820 1.27068 1.27503 1.28068 1.29042 1.29761 1.30514 1.31825 1.32709 1.33211 1.33799 1.35237 1.36178 1.37112 1.38061 1.38807 1.39706 1.40405 1.41050 1.41260 1.41774 1.43300 1.44401 1.44946 1.46405 1.46723 1.47011 1.47848 1.48417 1.49684 1.50254 1.51144 1.51794 1.52620 1.53184 1.54152 1.55092 1.55567 1.56456 1.57697 1.58851 1.60282 1.60491 1.61325 1.61438 1.62504 1.64154 1.64332 1.65488 1.66333 1.68005 1.69048 1.70493 1.71109 1.73063 1.74329 1.75130 1.75745 1.76888 1.78032 1.78938 1.79693 1.81951 1.82592 1.83868 1.85156 1.86397 1.88365 1.90388 1.92071 1.94456 1.96674 1.97858 1.99190 2.00547 2.02431 2.05783 2.06150 2.09024 2.09261 2.12099 2.14436 2.16222 2.16649 2.17891 2.19186 2.21153 2.22627 2.24646 2.25895 2.28752 2.29392 2.32250 2.33475 2.34090 2.35931 2.37365 2.40988 2.42759 2.44324 2.46982 2.50619 2.51685 2.64024 2.68283 2.69982 2.78452 2.80359 2.80467 2.81145 2.82715 2.85342 2.86706 2.87749 2.90184 2.91402 2.92560 2.94561 2.95827 2.97493 2.99350 2.99894 3.00652 3.08502 3.08867 3.16300 3.19758 3.23314 3.24087 3.26716 3.27272 3.27781 3.29425 3.31258 3.31688 3.33720 3.37073 3.37788 3.39509 3.40741 3.41705 3.42403 3.44696 3.45583 3.46806 3.48247 3.48398 3.50026 3.50780 3.52655 3.52909 3.55243 3.55676 3.56526 3.57358 3.57663 3.59062 3.59274 3.60575 3.61498 3.62400 3.62981 3.64783 3.66612 3.67180 3.67883 3.69345 3.72757 3.73503 3.76199 3.80141 3.80779 3.86182 3.90534 3.93816 3.97439 3.97978 4.02066 4.03830 4.06793 4.08745 4.11263 4.11744 4.13258 4.18708 4.19593 4.22202 4.24073 4.25633 4.27920 4.28236 4.28707 4.30164 4.32611 4.33383 4.34822 4.36248 4.39612 4.40222 4.40733 4.42646 4.44550 4.45691 4.46224 4.49173 4.49499 4.49738 4.53874 4.57271 4.73548 4.74466 4.77141 4.80122 4.81586 4.82248 4.82460 4.83824 4.85146 4.86165 4.86724 4.87079 4.88317 4.88668 4.90901 4.91444 4.93061 4.95205 4.96513 4.96903 4.97406 4.99507 5.00122 5.01655 5.04139 5.04872 5.05980 5.07153 5.08343 5.10569 5.12793 5.13061 5.13798 5.14252 5.15017 5.15107 5.16119 5.17046 5.18092 5.20862 5.23189 5.23657 5.26464 5.28689 5.30097 5.30706 5.31482 5.31934 5.33374 5.35056 5.36046 5.36578 5.37879 5.38483 5.39851 5.40608 5.41266 5.41455 5.42263 5.42519 5.43184 5.43658 5.44392 5.45026 5.45689 5.45982 5.50344 5.51922 5.52470 5.53601 5.53958 5.55058 5.56383 5.57133 5.57976 5.59313 5.60856 5.63398 5.65542 5.65926 5.68222 5.70412 5.70469 5.71140 5.71472 5.72713 5.73143 5.73352 5.74182 5.74494 5.77676 5.78279 5.79025 5.80203 5.81270 5.82635 5.83193 5.85750 5.87346 5.90368 5.91928 5.93042 5.95194 5.97924 5.98547 5.99852 6.01807 6.05604 6.10022 6.22482 6.58531 6.61331 6.63513 6.63906 6.69515 6.72027 6.77312 6.77759 6.78112 6.78866 6.80647 6.83996 6.85541 6.88358 6.93465 6.97983 7.00184 7.03434 7.04125 7.05960 7.09199 7.09668 7.10250 7.10322 7.11656 7.13264 7.14166 7.14801 7.16455 7.16843 7.18482 7.19034 7.20487 7.22010 7.23881 7.25612 7.26769 7.27379 7.37335 7.47277 7.49678 7.50932 7.55738 7.56796 7.77435 8.16293 8.18620 14.45206 14.47452 14.48278 14.48391 14.48593 14.49011 14.49480 14.50032 14.50713 14.50942 14.51229 14.51853 14.52104 14.52529 14.52761 14.55174 14.56009 14.56100 14.56610 14.57472 14.57696 14.59094 14.60065 14.62683 14.64324 14.66467 14.71788 14.75750 14.77157 14.79128 14.80316 14.81389 14.82073 14.82674 14.84749 14.87744 15.12473 15.16380 15.18628 15.19515 15.20928 15.21032 15.21410 15.21765 15.21878 16.13849 19.47980 19.48264 19.49880 19.50213 19.51109 19.53694 19.54069 19.54497 19.57538 19.58256 19.65372 19.68954 19.71084 19.75904 19.78829 50.10393 50.13314 50.14379 50.16029 50.16588 50.17518 50.18142 50.19928 50.32266 67.12172 67.18332 67.22054 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 1.299843 -0.557293 -0.472605 -0.483987 -1.030863 0.368304 0.382345 0.409949 0.285049 -0.765583 0.290592 -0.589827 0.241206 0.447478 0.321304 -0.692727 0.270205 -0.822114 0.442617 -0.616349 0.304105 -0.662797 0.302741 0.338473 -0.724107 0.357386 0.375701 -0.692130 0.456425 0.216659 -1.00000 -2.6380 -1.3248 -1.6935 3.4032 -114.4126 -109.8696 -101.7676 8.2147 3.6033 2.1486 -5.7294 -1.1863 6.9157 8.2147 3.6033 2.1486 9.5952 1.8664 -14.5332 -47.5486 -22.3326 -44.7633 -2.0259 13.1002 -9.6095 9.9057 -2558.3036 -1603.9559 -885.8314 156.5165 -12.4964 101.2399 1.7113 2.4798 -16.6836 -628.6319 -683.3118 -428.6131 27.0546 43.2280 40.5954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-174 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF38 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5501814 RMSD=3.986e-09 Dipole=1.1482679,0.0083337,-0.6885885 Quadrupole=-2.9134432,1.7050228,1.2084203,0.253828,-7.6915734,2.0140745 PG=C01 [X(B1F3H17O9)] 0 -0.9427384185 -1.4472164162 0.6083929048 0 -1.4231235315 -2.4324169233 1.4694408758 0 0.4060236668 -1.7759700444 0.2235358237 0 -1.755548968 -1.4498442491 -0.5856469594 0 -0.9163410404 -0.1236079408 1.2042242049 0 -1.8101184339 0.2693047071 1.2061249604 0 1.2687743083 2.077493215 0.4697004284 0 -2.9575892055 1.4727234318 -0.3547848443 0 -0.0766651494 -0.0679327516 -2.7972213289 0 1.5755065408 -0.0815648236 -1.6475350053 0 1.2754479415 -0.830570799 -1.1014374513 0 1.4780408232 -0.320083764 2.6396322 0 1.6613514803 -1.1070996982 2.1118423502 0 1.1912757396 0.6956782823 -1.169971538 0 0.5476356064 -0.1396958294 2.4009735734 0 -3.3909643728 0.8772787493 0.2963272509 0 -3.3897313458 0.0196084846 -0.1468463423 0 0.4859023592 1.8535867619 -0.0810091199 0 -0.0127875029 1.1798366856 0.4375591133 0 -1.0395382497 -0.0575488019 -2.9304677453 0 -1.3609351849 -0.6496380096 -2.230208687 0 -1.8741599358 2.3090176405 -1.5837761733 0 -1.0503280628 2.4561565143 -1.0878183805 0 -1.6384967569 1.5821114715 -2.1943634054 0 2.8134432475 1.8620332639 1.4212866798 0 3.3961643785 1.4512327863 0.7575197992 0 2.4799041907 1.1174856394 1.9610568566 0 4.107383863 0.5514763963 -0.7938947119 0 3.2600060397 0.2447182201 -1.1934242964 0 4.5345649071 1.0749041672 -1.4772810537