Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization acidity/ CONF48 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:-.8443,-1.0939,.3135;.1411,-1.8269,-.4394;-2.0846,-1.6541,.0455;-.5056,-1.2558,1.6785;-.8606,.3011,-.0671;-.1167,.8126,.3201;2.8895,-.4618,.8133;-2.5015,2.7551,.6315;-.3508,-2.0431,-2.2837;-.9587,1.5505,3.1722;-1.6993,1.7599,2.5731;2.0757,1.7883,-1.753;1.2469,1.5505,-2.2189;-.8545,.5997,3.0673;1.7838,2.1312,-.9009;-2.7658,1.9363,1.0543;-2.2496,1.2504,.5813;2.6295,-.2838,1.7455;1.8959,-.8856,1.9037;-.8112,-1.9138,-3.1237;-1.7276,-1.8438,-2.8462;2.9586,-.6768,-.9288;2.7437,.2157,-1.2804;2.134,-1.1654,-1.011;-.3875,.9791,-2.7311;-.3848,.101,-3.137;-.6979,.7907,-1.8256;1.0424,1.8601,1.1693;1.698,1.1827,1.4472;.4545,1.9667,1.9392; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229316/Gau-5233.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229316/" 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/ CONF48 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 1 1 1 1 2 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 9 6 17 27 28 18 22 16 20 11 14 30 16 13 15 23 25 17 19 29 21 26 23 24 26 27 29 30 1.4404 1.3871 1.4156 1.4462 1.9209 0.9824 1.803 1.8326 1.7782 0.984 1.7566 0.9586 0.9667 0.9754 0.9623 1.9211 1.8642 0.9801 0.9638 1.7727 1.8056 0.9802 0.962 1.7627 0.96 2.0594 0.983 0.962 0.9674 0.9756 0.9829 0.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 17 2 11 11 14 10 13 13 15 8 8 11 5 7 7 19 9 9 21 7 7 23 13 13 26 20 6 6 29 10 1 1 1 1 1 1 2 5 5 5 5 5 5 9 10 10 10 11 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 30 3 4 5 4 5 5 9 6 17 27 17 27 27 20 14 30 30 16 15 23 23 11 17 17 16 19 29 29 21 26 26 23 24 24 26 27 27 25 29 30 30 28 107.7681 106.3916 111.1615 110.7366 109.1813 111.5182 112.5812 112.9561 114.9589 120.6168 99.6419 99.8937 105.8314 160.2586 103.1393 96.7718 93.6988 162.7778 104.5097 103.3108 101.1917 106.4031 103.8658 91.4697 161.393 104.1249 97.4565 98.3534 102.3105 92.1724 97.3655 103.5912 96.4961 104.0846 113.8128 94.9257 102.413 152.2242 99.4292 92.7801 104.7372 157.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 18 12 12 5 18 5 18 12 12 5 18 6 7 13 23 27 29 6 7 13 23 27 29 28 22 25 22 25 28 28 22 25 22 25 28 4 1 4 1 9 1 4 1 4 1 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.6835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.6086 167.9437 169.6243 174.5397 167.1319 189.164 174.4295 177.6197 181.909 192.8739 182.7205 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 17 17 1 1 17 17 27 27 1 6 27 13 13 15 15 15 15 23 23 19 19 29 29 2 2 14 30 11 14 10 10 8 11 7 7 19 19 9 21 13 27 6 29 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 18 18 18 18 9 9 10 10 10 10 11 11 16 16 18 18 18 18 20 20 25 25 28 28 2 2 2 5 5 5 5 5 5 5 5 5 9 25 25 25 25 25 25 28 28 28 28 28 28 17 17 17 22 22 22 22 25 25 25 25 22 22 22 22 20 20 11 11 30 30 16 16 17 17 28 28 28 28 26 26 26 26 30 30 9 9 9 6 17 27 6 17 27 6 17 27 20 13 26 13 26 13 26 29 30 29 30 29 30 16 16 16 7 24 7 24 26 27 26 27 23 24 23 24 21 26 16 16 28 28 8 17 5 5 6 30 6 30 25 25 20 20 10 10 48.977 167.7815 -70.6275 -77.3634 169.1973 40.5082 163.8775 50.4382 -78.2509 41.1851 -72.2542 159.0567 15.1069 -105.928 7.8628 15.1791 128.97 118.1804 -128.0288 21.0797 -83.9582 141.0846 36.0467 -111.6604 143.3017 122.1896 1.1628 -102.0947 -116.6786 -18.3867 -9.8619 88.4301 -134.7082 -30.7624 -31.7216 72.2242 116.2758 11.2635 17.6364 -87.3759 -42.8279 55.1961 -58.5387 36.8797 -72.3223 31.3914 -84.9649 19.954 61.3657 -45.9297 67.0253 160.1891 -37.6879 55.4759 -53.7605 48.9509 108.8813 7.7397 22.6022 -77.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1076.9153014368 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= 1.50D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 36 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00111 0.00302 0.00371 0.00399 0.00494 0.00621 0.00775 0.00909 0.00969 0.01100 0.01358 0.01500 0.01826 0.01885 0.02291 0.02557 0.02686 0.03027 0.03192 0.03464 0.03647 0.03976 0.04165 0.04480 0.04757 0.05124 0.05332 0.05520 0.05575 0.05792 0.05885 0.05936 0.06134 0.06412 0.06613 0.06804 0.07247 0.07347 0.07448 0.07910 0.08131 0.08197 0.08460 0.08756 0.09091 0.09229 0.09464 0.10081 0.10306 0.10965 0.11370 0.11625 0.12108 0.13346 0.14544 0.16767 0.17601 0.19764 0.19919 0.20688 0.22878 0.35691 0.38830 0.41273 0.41876 0.47644 0.49037 0.49284 0.49838 0.50317 0.50829 0.51020 0.51307 0.52136 0.52609 0.53312 0.54873 0.54964 0.55259 0.55522 0.55797 0.59502 0.62377 -6.87163237e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.74983 2.64215 2.70753 2.72608 3.63203 1.85619 3.34515 3.41041 3.40812 1.85829 3.43195 1.81649 1.83382 1.84428 1.82996 3.65828 3.59304 1.84907 1.83355 3.47341 3.56629 1.86251 1.82914 3.37800 1.82375 3.94204 1.85511 1.83028 1.83376 1.85094 1.86235 1.84588 1.87683 1.85498 1.94058 1.93886 1.91691 1.93428 1.85759 1.94300 2.03977 2.07346 1.79670 1.76052 1.81118 2.66463 1.80445 1.77210 1.65778 2.78290 1.83618 1.83055 1.77446 2.12456 1.83027 1.55500 2.86420 1.82020 1.69732 1.71157 1.77124 1.63373 1.82398 1.83410 1.62509 1.80662 2.11481 1.58562 1.77581 2.54955 1.74427 1.58489 1.81731 2.66144 3.10234 2.87726 2.89236 2.91298 3.08164 2.86247 3.27327 3.00106 3.09580 3.19524 3.34840 3.17576 0.76707 2.84468 -1.33199 -1.30742 2.91866 0.72529 2.90058 0.84348 -1.34989 0.75172 -1.30539 2.78443 0.22408 -1.80275 0.30293 0.27659 2.38227 2.13295 -2.04456 0.23993 -1.57571 2.39726 0.58162 -2.02324 2.44430 1.86860 -0.26643 -2.09566 -2.06201 -0.41431 -0.18099 1.46672 -2.30045 -0.53226 -0.49304 1.27514 1.92680 0.11810 0.21631 -1.59238 -0.69327 1.14979 -0.84698 0.86398 -1.43916 0.38949 -1.76525 0.10178 1.64387 -0.49734 1.24161 2.82490 -0.58588 0.99741 -0.95546 0.83958 1.66953 -0.04523 0.52907 -1.22429 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 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-0.00001 -0.00020 0.00030 -0.00004 -0.00001 -0.00004 -0.00000 0.00001 -0.00003 0.00000 0.00027 0.00039 0.00003 -0.00001 0.00001 -0.00032 0.00002 -0.00000 0.00002 0.00001 0.00046 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00006 -0.00000 -0.00001 0.00005 -0.00003 -0.00006 0.00004 0.00007 -0.00012 0.00007 -0.00011 0.00005 0.00004 -0.00009 -0.00001 0.00001 -0.00005 -0.00011 -0.00000 -0.00022 0.00007 -0.00027 0.00001 -0.00005 0.00019 0.00002 0.00006 -0.00016 -0.00001 0.00003 -0.00008 0.00001 0.00030 0.00004 0.00007 0.00027 -0.00005 -0.00009 0.00016 0.00026 -0.00001 -0.00021 -0.00013 -0.00015 0.00018 0.00010 -0.00016 -0.00007 -0.00004 -0.00003 -0.00006 0.00007 0.00050 -0.00009 -0.00004 0.00005 -0.00003 0.00001 0.00020 0.00019 -0.00003 0.00016 0.00014 -0.00003 0.00015 0.00014 -0.00017 0.00003 0.00010 0.00008 0.00015 -0.00002 0.00005 0.00021 0.00016 0.00001 -0.00003 0.00005 0.00001 0.00030 0.00037 0.00034 -0.00015 0.00019 -0.00017 0.00016 -0.00003 0.00011 0.00003 0.00017 -0.00011 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2.03966 2.07348 1.79663 1.76056 1.81124 2.66471 1.80444 1.77211 1.65764 2.78285 1.83619 1.83025 1.77449 2.12407 1.83027 1.55496 2.86434 1.82020 1.69748 1.71136 1.77122 1.63362 1.82386 1.83412 1.62534 1.80665 2.11469 1.58581 1.77579 2.54956 1.74443 1.58521 1.81731 2.66128 3.10223 2.87708 2.89257 2.91306 3.08154 2.86231 3.27340 3.00104 3.09564 3.19536 3.34877 3.17583 0.76692 2.84463 -1.33208 -1.30736 2.91884 0.72548 2.90066 0.84367 -1.34969 0.75179 -1.30520 2.78462 0.22399 -1.80273 0.30281 0.27666 2.38220 2.13296 -2.04468 0.24004 -1.57565 2.39718 0.58148 -2.02328 2.44422 1.86946 -0.26555 -2.09482 -2.06220 -0.41422 -0.18122 1.46676 -2.30047 -0.53216 -0.49305 1.27526 1.92669 0.11792 0.21640 -1.59237 -0.69307 1.14983 -0.84717 0.86365 -1.43892 0.38968 -1.76471 0.10221 1.64240 -0.49829 1.24142 2.82506 -0.58604 0.99759 -0.95544 0.83953 1.66954 -0.04541 0.52894 -1.22467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.001103 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.398681e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 9 6 17 27 28 18 22 16 20 11 14 30 16 13 15 23 25 17 19 29 21 26 23 24 26 27 29 30 1.4551 1.3982 1.4328 1.4426 1.922 0.9823 1.7702 1.8047 1.8035 0.9834 1.8161 0.9612 0.9704 0.9759 0.9684 1.9359 1.9014 0.9785 0.9703 1.838 1.8872 0.9856 0.9679 1.7876 0.9651 2.086 0.9817 0.9685 0.9704 0.9795 0.9855 0.9768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 17 2 11 11 14 10 13 13 15 8 8 11 5 7 7 19 9 9 21 7 7 23 13 13 26 20 6 6 29 10 1 1 1 1 1 1 2 5 5 5 5 5 5 9 10 10 10 11 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 30 3 4 5 4 5 5 9 6 17 27 17 27 27 20 14 30 30 16 15 23 23 11 17 17 16 19 29 29 21 26 26 23 24 24 26 27 27 25 29 30 30 28 107.5343 106.2824 111.1871 111.0885 109.8307 110.8262 106.4319 111.3259 116.8704 118.8007 102.9432 100.8705 103.7732 152.6722 103.3874 101.5338 94.9839 159.4482 105.2054 104.883 101.669 121.7281 104.8669 89.0948 164.1064 104.29 97.2491 98.0655 101.4844 93.6057 104.5063 105.0864 93.111 103.5114 121.1698 90.8493 101.7464 146.0784 99.9394 90.8074 104.1242 152.4894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 18 12 12 5 18 5 18 12 12 5 6 7 13 23 27 29 6 7 13 23 27 28 22 25 22 25 28 28 22 25 22 25 4 1 4 1 9 1 4 1 4 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.8547 165.7202 166.9017 176.5651 164.0075 187.5447 171.9481 177.3763 183.0736 191.8494 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 17 17 1 1 17 17 27 27 1 6 27 13 13 15 15 15 15 23 23 19 19 29 29 2 2 14 30 11 14 10 10 8 11 7 7 19 19 9 21 13 27 6 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 18 18 18 18 9 9 10 10 10 10 11 11 16 16 18 18 18 18 20 20 25 25 28 2 2 2 5 5 5 5 5 5 5 5 5 9 25 25 25 25 25 25 28 28 28 28 28 28 17 17 17 22 22 22 22 25 25 25 25 22 22 22 22 20 20 11 11 30 30 16 16 17 17 28 28 28 28 26 26 26 26 30 9 9 9 6 17 27 6 17 27 6 17 27 20 13 26 13 26 13 26 29 30 29 30 29 30 16 16 16 7 24 7 24 26 27 26 27 23 24 23 24 21 26 16 16 28 28 8 17 5 5 6 30 6 30 25 25 20 20 10 43.9499 162.9882 -76.3174 -74.9097 167.227 41.5561 166.191 48.3278 -77.3431 43.0702 -74.7931 159.536 12.8387 -103.2897 17.3567 15.8474 136.4938 122.2091 -117.1445 13.7468 -90.2818 137.3527 33.3241 -115.9232 140.0482 107.0629 -15.2651 -120.0726 -118.1447 -23.7382 -10.3699 84.0366 -131.8061 -30.4963 -28.2494 73.0604 110.3974 6.7668 12.3939 -91.2367 -39.7214 65.8782 -48.5284 49.5027 -82.4575 22.3159 -101.1415 5.8316 94.1866 -28.4955 71.1389 161.8549 -33.5686 57.1473 -54.7437 48.1045 95.6573 -2.5916 30.3135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0341155983 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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1.547639 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:.0391,-.8505,-1.0332;-1.1864,-.1569,-1.3999;-.1071,-2.19,-1.4065;1.0932,-.2215,-1.7722;.2838,-.7619,.3857;.6038,.1319,.6379;-.2106,2.7919,-1.1864;2.2056,-2.2038,2.3868;-2.6377,-1.2977,-.8647;3.4942,.0319,.0928;3.3249,-.7851,.5991;-1.3427,1.9146,2.1094;-1.6514,.9914,2.2085;2.9483,-.0782,-.6995;-.3765,1.8544,2.0449;2.3595,-2.1919,1.438;1.5279,-1.8308,1.0514;.7522,2.714,-1.3711;.8417,1.8589,-1.8158;-3.0058,-2.0575,-.3861;-2.3177,-2.7207,-.5203;-1.8928,2.4732,-.5809;-1.8014,2.384,.3925;-1.8885,1.5565,-.8935;-1.9095,-.8731,2.0732;-2.5898,-1.245,1.4896;-1.1048,-.9592,1.5215;1.4098,1.6809,1.089;1.2549,2.1995,.2654;2.2896,1.2782,.9551; 0.4840185 0.4444144 0.3694574 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= 1.36D-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 2.49960021e-01 -5.38804153e-01 3.20336773e-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 -0.000218951 0.003726218 -0.000237328 0.008479065 -0.001950824 -0.006805247 -0.008175354 -0.003770691 -0.002666208 0.003631716 0.002202249 0.008194619 -0.000779528 0.004126591 -0.001592650 -0.000156949 -0.001214480 -0.000118894 0.001483451 -0.001195075 -0.001241526 -0.000190524 0.003118576 -0.002565444 0.002465118 -0.001526032 0.005497358 0.002575034 0.003260614 0.000850536 -0.003086617 0.000112512 -0.000912401 0.003107158 -0.000570072 -0.001060940 -0.002136815 0.000333531 -0.001569911 0.000229132 -0.005484629 -0.000421078 -0.001840840 0.002137267 0.004535838 -0.002165376 0.000758667 0.004290796 0.002727512 -0.003374255 -0.003031176 0.001156813 0.002184664 0.001539098 -0.003524653 -0.003200133 0.001082921 0.001291711 0.002704576 -0.003677597 -0.004079764 -0.000705861 0.000838628 0.003518365 0.000193124 0.001273653 -0.000104800 0.000973267 -0.001896006 -0.005173517 -0.003268593 -0.000486371 0.001653903 0.003160634 -0.001915610 -0.000696431 -0.003365842 -0.002612067 -0.001660162 -0.001611476 0.004681597 0.000344433 0.001123852 -0.003912903 0.001754889 -0.000106527 0.001687458 -0.000428017 0.001228149 0.002250855 0.008479065 0.002923001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49736722957 -1012.49736769352 -0.000000463948 -1012.49736767953 0.000000013985 -1012.49736770893 -0.000000029399 -1012.49736770914 -0.000000000206 -1012.49736770919 -0.000000000054 -1012.49736771 6 1.009388379307e+03 -4.596609458028e+03 1.484926874413e+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) PT88545.200S Tue Aug 1 21:22:31 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 0.993005 -0.474583 -0.400129 -0.445885 -1.051309 0.478847 0.388879 0.239540 0.291268 -0.611837 0.367274 -0.693176 0.391037 0.266194 0.305220 -0.617361 0.364656 -0.665907 0.265180 -0.574702 0.251576 -0.662784 0.400633 0.264478 -0.712531 0.352624 0.345952 -0.870486 0.423031 0.391296 -1.00000 -24.53546 -24.53421 -24.52554 -19.02601 -19.02258 -19.01591 -19.01431 -19.00905 -19.00685 -19.00492 -19.00321 -19.00247 -6.74366 -1.08466 -1.04319 -1.04040 -0.92124 -0.91375 -0.91212 -0.90386 -0.90090 -0.89808 -0.89092 -0.88637 -0.88044 -0.46376 -0.44036 -0.43103 -0.42802 -0.42415 -0.41955 -0.41735 -0.41608 -0.40880 -0.40510 -0.38614 -0.38028 -0.33556 -0.32006 -0.31384 -0.30699 -0.30434 -0.30078 -0.29518 -0.28903 -0.28510 -0.27935 -0.27215 -0.26647 -0.26328 -0.25922 -0.24739 -0.22633 -0.21872 -0.21513 -0.21163 -0.20925 -0.20455 -0.20338 -0.19859 -0.19404 0.09217 0.11456 0.12164 0.13222 0.16043 0.17753 0.18188 0.18663 0.19047 0.21789 0.22348 0.22599 0.22943 0.23897 0.23977 0.24173 0.24791 0.25858 0.25967 0.26630 0.26786 0.27771 0.28761 0.29203 0.29638 0.30160 0.30382 0.30688 0.30998 0.31822 0.32122 0.32589 0.33164 0.33655 0.34126 0.34571 0.34713 0.35518 0.35897 0.36086 0.36376 0.36461 0.37144 0.37756 0.38264 0.38297 0.39045 0.40120 0.40451 0.40705 0.41713 0.42493 0.42853 0.43488 0.43789 0.45679 0.45999 0.47840 0.48357 0.49705 0.50680 0.52403 0.53199 0.54619 0.55855 0.57029 0.58179 0.59280 0.59780 0.60932 0.61912 0.63191 0.63612 0.64352 0.64998 0.65319 0.66395 0.66708 0.67815 0.68525 0.69693 0.70526 0.71267 0.72245 0.72696 0.74167 0.75340 0.75842 0.76978 0.77702 0.79419 0.80645 0.84212 0.90708 1.05489 1.06099 1.06793 1.06965 1.07971 1.09312 1.09609 1.10308 1.10464 1.11654 1.12249 1.12449 1.12751 1.13890 1.14417 1.15283 1.16001 1.16585 1.17354 1.17834 1.18622 1.19610 1.21839 1.22210 1.23169 1.24207 1.25664 1.31403 1.33564 1.35228 1.36347 1.36816 1.37430 1.38107 1.39486 1.41216 1.42819 1.43539 1.44445 1.45461 1.46407 1.46578 1.48660 1.49119 1.50483 1.50976 1.51644 1.52389 1.52987 1.53342 1.54433 1.55505 1.55921 1.56737 1.58324 1.59153 1.60192 1.60977 1.61517 1.63100 1.63315 1.64251 1.65676 1.67560 1.69600 1.70215 1.72305 1.73167 1.74265 1.76259 1.77257 1.78916 1.79507 1.80594 1.83296 1.85071 1.86649 1.86905 1.87319 1.89306 1.92295 1.94217 1.95196 1.98679 2.11302 2.14436 2.16541 2.19547 2.21809 2.22531 2.25283 2.28104 2.29067 2.31639 2.33538 2.34327 2.37241 2.38202 2.40348 2.41085 2.43336 2.46648 2.47916 2.50577 2.53098 2.54403 2.58754 2.59923 2.61458 2.71552 2.72415 2.76643 2.77787 2.78205 2.80120 2.80878 2.83369 2.84099 2.86129 2.87092 2.89932 2.90950 2.92816 3.02375 3.17989 3.20454 3.20735 3.21538 3.22087 3.22748 3.23392 3.23853 3.24643 3.24882 3.25534 3.26655 3.28239 3.28561 3.29873 3.30127 3.32792 3.33421 3.36351 3.41835 3.43249 3.44718 3.45742 3.45933 3.47319 3.47807 3.48656 3.65197 3.79363 3.81252 3.81739 3.82402 3.83471 3.84437 3.86391 3.88403 3.90212 3.92266 3.93314 3.93907 3.96307 3.96668 3.98989 4.00278 4.00620 4.01125 4.01980 4.02918 4.03699 4.04982 4.06156 4.07746 4.08607 4.09808 4.20350 4.33298 4.34788 4.47836 4.76747 4.77914 5.11758 5.12953 5.13868 5.14840 5.15144 5.16684 5.17168 5.21043 5.36699 5.44751 5.47488 5.48823 5.50578 5.52529 5.53465 5.54840 5.56404 5.59131 5.70390 5.74103 5.75233 5.76639 5.76800 5.78879 5.80091 5.81539 5.85991 6.47034 6.49481 6.50796 6.53195 6.56030 6.57734 6.65016 6.75066 6.76162 14.68472 49.98322 49.99540 50.01789 50.02670 50.03103 50.04459 50.05169 50.06510 50.11219 66.96208 66.96715 66.98877 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 0.971501 -0.486966 -0.396448 -0.434415 -0.980389 0.435636 0.369690 0.245604 0.284234 -0.603361 0.351770 -0.678299 0.366244 0.273271 0.314047 -0.627598 0.357365 -0.661248 0.275120 -0.571465 0.260043 -0.649717 0.381485 0.262371 -0.682846 0.336672 0.327842 -0.812626 0.403035 0.369445 -1.00000 3.68356203e-01 -8.72915574e-01 2.55947093e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9363 -2.2187 0.6506 2.4945 -118.1803 -114.6166 -98.5894 1.5834 6.3601 -3.4404 -7.7182 -4.1545 11.8727 1.5834 6.3601 -3.4404 -16.7540 -47.6183 -17.1658 7.4480 4.1612 -6.5033 28.6535 -20.6661 8.3114 1.5115 -2222.2435 -1735.7165 -1018.6832 -47.6833 -18.0556 70.0611 37.9378 101.4327 -49.8840 -704.0576 -470.9634 -486.3004 0.2057 14.6911 -18.2890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4973677 7.641E-9 1.232E-5 -3.2515863,8.8644438,-5.6128575,-3.7254196,3.2515932,-2.3878751 C01 [X(B1F3H17O9)] -0.9585413 0.2093476 0.0234285 0.000027340 -0.000015169 0.000028960 0.000004953 0.000001080 -0.000003170 -0.000020175 -0.000007596 -0.000012403 -0.000006617 0.000001982 -0.000015754 -0.000000629 0.000029240 -0.000017245 0.000010642 0.000003477 -0.000006694 0.000003566 -0.000012444 0.000006465 0.000006537 0.000008210 0.000005843 0.000002517 0.000014569 -0.000002170 0.000009253 -0.000004537 0.000001998 -0.000019961 0.000008253 -0.000005932 0.000012231 0.000016315 -0.000000572 -0.000012744 -0.000017332 -0.000011516 0.000008478 -0.000003542 -0.000005611 -0.000000357 0.000002453 0.000010708 -0.000005630 -0.000000876 -0.000013536 0.000006309 -0.000018998 0.000034489 0.000016375 0.000011274 -0.000007857 -0.000013062 -0.000000380 -0.000003524 -0.000008578 -0.000020791 -0.000008199 -0.000006760 0.000001663 0.000005571 0.000006593 -0.000003374 0.000000922 -0.000008352 0.000006207 -0.000009904 -0.000008277 -0.000006080 -0.000002573 0.000000890 0.000011724 -0.000007189 0.000013505 0.000008123 -0.000004986 -0.000006301 -0.000004092 0.000025460 -0.000025775 -0.000024682 -0.000013367 0.000003807 -0.000004425 0.000014676 0.000010221 0.000019751 0.000017110 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:-.7008,-1.0305,.2629;.3346,-1.7002,-.5097;-1.9119,-1.6741,-.0088;-.3348,-1.1807,1.64;-.797,.3642,-.093;-.0513,.8811,.2831;2.8664,-.5851,.9185;-2.8729,2.6396,.4454;-.3938,-1.9814,-2.266;-.9116,1.4703,3.0352;-1.6863,1.7119,2.493;2.0817,1.8043,-1.6483;1.2768,1.6043,-2.1674;-.8014,.5243,2.8598;1.7591,2.1029,-.7833;-2.8292,1.8413,.9791;-2.2204,1.2417,.4878;2.5374,-.4,1.8265;1.7296,-.9281,1.9002;-1.0559,-1.8299,-2.9591;-1.8722,-1.8129,-2.4446;2.9836,-.7373,-.8874;2.7954,.1624,-1.2324;2.1301,-1.1896,-.9576;-.4245,1.0357,-2.7539;-.5437,.1787,-3.1931;-.6879,.8267,-1.834;1.1698,1.8856,1.1507;1.7747,1.1775,1.4729;.5491,2.0245,1.892; Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization acidity/ CONF48 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:-.7008,-1.0305,.2629;.3346,-1.7002,-.5097;-1.9119,-1.6741,-.0088;-.3348,-1.1807,1.64;-.797,.3642,-.093;-.0513,.8811,.2831;2.8664,-.5851,.9185;-2.8729,2.6396,.4454;-.3938,-1.9814,-2.266;-.9116,1.4703,3.0352;-1.6863,1.7119,2.493;2.0817,1.8043,-1.6483;1.2768,1.6043,-2.1674;-.8014,.5243,2.8598;1.7591,2.1029,-.7833;-2.8292,1.8413,.9791;-2.2204,1.2417,.4878;2.5374,-.4,1.8265;1.7296,-.9281,1.9002;-1.0559,-1.8299,-2.9591;-1.8722,-1.8129,-2.4446;2.9836,-.7373,-.8874;2.7954,.1624,-1.2324;2.1301,-1.1896,-.9576;-.4245,1.0357,-2.7539;-.5437,.1787,-3.1931;-.6879,.8267,-1.834;1.1698,1.8856,1.1507;1.7747,1.1775,1.4729;.5491,2.0245,1.892; Optimization acidity/ CONF48 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/CONF48/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 7 8 9 10 10 10 11 12 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 9 6 17 27 28 18 22 16 20 11 14 30 16 13 15 23 25 17 19 29 21 26 23 24 26 27 29 30 1.4551 1.3982 1.4328 1.4426 1.922 0.9823 1.7702 1.8047 1.8035 0.9834 1.8161 0.9612 0.9704 0.9759 0.9684 1.9359 1.9014 0.9785 0.9703 1.838 1.8872 0.9856 0.9679 1.7876 0.9651 2.086 0.9817 0.9685 0.9704 0.9795 0.9855 0.9768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 17 2 11 11 14 10 13 13 15 8 8 11 5 7 7 19 9 9 21 7 7 23 13 13 26 20 6 6 29 10 1 1 1 1 1 1 2 5 5 5 5 5 5 9 10 10 10 11 12 12 12 16 16 16 17 18 18 18 20 20 20 22 22 22 25 25 25 26 28 28 28 30 3 4 5 4 5 5 9 6 17 27 17 27 27 20 14 30 30 16 15 23 23 11 17 17 16 19 29 29 21 26 26 23 24 24 26 27 27 25 29 30 30 28 107.5343 106.2824 111.1871 111.0885 109.8307 110.8262 106.4319 111.3259 116.8704 118.8007 102.9432 100.8705 103.7732 152.6722 103.3874 101.5338 94.9839 159.4482 105.2054 104.883 101.669 121.7281 104.8669 89.0948 164.1064 104.29 97.2491 98.0655 101.4844 93.6057 104.5063 105.0864 93.111 103.5114 121.1698 90.8493 101.7464 146.0784 99.9394 90.8074 104.1242 152.4894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 18 12 12 5 18 5 18 12 12 5 18 6 7 13 23 27 29 6 7 13 23 27 29 28 22 25 22 25 28 28 22 25 22 25 28 4 1 4 1 9 1 4 1 4 1 9 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.7508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.8547 165.7202 166.9017 176.5651 164.0075 187.5447 171.9481 177.3763 183.0736 191.8494 181.9575 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 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 17 17 1 1 17 17 27 27 1 6 27 13 13 15 15 15 15 23 23 19 19 29 29 2 2 14 30 11 14 10 10 8 11 7 7 19 19 9 21 13 27 6 29 1 1 1 1 1 1 1 1 1 1 1 1 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 18 18 18 18 9 9 10 10 10 10 11 11 16 16 18 18 18 18 20 20 25 25 28 28 2 2 2 5 5 5 5 5 5 5 5 5 9 25 25 25 25 25 25 28 28 28 28 28 28 17 17 17 22 22 22 22 25 25 25 25 22 22 22 22 20 20 11 11 30 30 16 16 17 17 28 28 28 28 26 26 26 26 30 30 9 9 9 6 17 27 6 17 27 6 17 27 20 13 26 13 26 13 26 29 30 29 30 29 30 16 16 16 7 24 7 24 26 27 26 27 23 24 23 24 21 26 16 16 28 28 8 17 5 5 6 30 6 30 25 25 20 20 10 10 43.9499 162.9882 -76.3174 -74.9097 167.227 41.5561 166.191 48.3278 -77.3431 43.0702 -74.7931 159.536 12.8387 -103.2897 17.3567 15.8474 136.4938 122.2091 -117.1445 13.7468 -90.2818 137.3527 33.3241 -115.9232 140.0482 107.0629 -15.2651 -120.0726 -118.1447 -23.7382 -10.3699 84.0366 -131.8061 -30.4963 -28.2494 73.0604 110.3974 6.7668 12.3939 -91.2367 -39.7214 65.8782 -48.5284 49.5027 -82.4575 22.3159 -101.1415 5.8316 94.1866 -28.4955 71.1389 161.8549 -33.5686 57.1473 -54.7437 48.1045 95.6573 -2.5916 30.3135 -70.1466 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00060 0.00065 0.00119 0.00132 0.00247 0.00270 0.00323 0.00350 0.00386 0.00490 0.00537 0.00580 0.00626 0.00658 0.00693 0.00774 0.00904 0.00910 0.01010 0.01032 0.01102 0.01140 0.01248 0.01330 0.01437 0.01530 0.01595 0.01671 0.01806 0.01834 0.01870 0.02005 0.02072 0.02152 0.02186 0.02365 0.02392 0.02522 0.02729 0.02848 0.03029 0.03298 0.03609 0.03900 0.04068 0.04484 0.04785 0.05851 0.06121 0.06714 0.06850 0.07450 0.08035 0.08490 0.09232 0.09439 0.09886 0.11053 0.13912 0.14695 0.16922 0.20952 0.25491 0.29906 0.36874 0.38780 0.43319 0.44231 0.44855 0.45651 0.46803 0.47033 0.47466 0.47655 0.48568 0.49800 0.49929 0.50733 0.51122 0.51405 0.52972 0.54208 0.57614 Angle between quadratic step and forces= 75.88 degrees. 1 2 3 0.00066733 0.00000173 0.00000000 0.00000166 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.74983 2.64215 2.70753 2.72608 3.63203 1.85619 3.34515 3.41041 3.40812 1.85829 3.43195 1.81649 1.83382 1.84428 1.82996 3.65828 3.59304 1.84907 1.83355 3.47341 3.56629 1.86251 1.82914 3.37800 1.82375 3.94204 1.85511 1.83028 1.83376 1.85094 1.86235 1.84588 1.87683 1.85498 1.94058 1.93886 1.91691 1.93428 1.85759 1.94300 2.03977 2.07346 1.79670 1.76052 1.81118 2.66463 1.80445 1.77210 1.65778 2.78290 1.83618 1.83055 1.77446 2.12456 1.83027 1.55500 2.86420 1.82020 1.69732 1.71157 1.77124 1.63373 1.82398 1.83410 1.62509 1.80662 2.11481 1.58562 1.77581 2.54955 1.74427 1.58489 1.81731 2.66144 3.10234 2.87726 2.89236 2.91298 3.08164 2.86247 3.27327 3.00106 3.09580 3.19524 3.34840 3.17576 0.76707 2.84468 -1.33199 -1.30742 2.91866 0.72529 2.90058 0.84348 -1.34989 0.75172 -1.30539 2.78443 0.22408 -1.80275 0.30293 0.27659 2.38227 2.13295 -2.04456 0.23993 -1.57571 2.39726 0.58162 -2.02324 2.44430 1.86860 -0.26643 -2.09566 -2.06201 -0.41431 -0.18099 1.46672 -2.30045 -0.53226 -0.49304 1.27514 1.92680 0.11810 0.21631 -1.59238 -0.69327 1.14979 -0.84698 0.86398 -1.43916 0.38949 -1.76525 0.10178 1.64387 -0.49734 1.24161 2.82490 -0.58588 0.99741 -0.95546 0.83958 1.66953 -0.04523 0.52907 -1.22429 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 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 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 -0.00008 0.00014 -0.00010 0.00008 0.00136 0.00007 0.00007 -0.00107 -0.00120 -0.00001 0.00038 0.00002 -0.00004 0.00006 0.00000 0.00079 -0.00021 0.00007 0.00000 0.00019 -0.00083 0.00001 0.00003 -0.00041 0.00004 0.00318 0.00002 0.00002 -0.00006 0.00011 0.00005 -0.00002 0.00000 0.00008 0.00002 0.00001 -0.00009 -0.00002 -0.00012 -0.00002 -0.00053 -0.00029 -0.00012 0.00013 0.00095 -0.00089 -0.00000 0.00025 -0.00053 -0.00035 -0.00001 -0.00055 -0.00005 -0.00209 -0.00022 -0.00045 0.00042 -0.00003 0.00049 -0.00039 -0.00013 -0.00113 -0.00007 0.00003 -0.00006 0.00001 0.00014 0.00042 0.00019 -0.00100 0.00037 0.00127 0.00011 -0.00135 -0.00012 -0.00025 0.00039 0.00015 0.00072 -0.00011 -0.00001 -0.00025 -0.00037 0.00013 0.00015 0.00034 -0.00047 -0.00041 -0.00037 0.00005 0.00061 0.00000 0.00010 0.00065 0.00005 0.00016 0.00071 0.00011 -0.00219 0.00030 0.00048 0.00021 0.00040 0.00026 0.00045 -0.00019 -0.00053 -0.00092 -0.00126 0.00010 -0.00025 0.00642 0.00686 0.00646 0.00017 0.00013 0.00003 -0.00001 -0.00088 -0.00034 -0.00098 -0.00044 -0.00020 -0.00019 0.00016 0.00017 0.00295 0.00260 -0.00030 -0.00080 0.00042 0.00033 0.00274 0.00183 -0.00907 -0.00671 -0.00011 0.00126 -0.00007 0.00130 -0.00145 -0.00190 0.00088 0.00020 -0.00023 -0.00095 -0.00008 0.00014 -0.00010 0.00008 0.00136 0.00007 0.00007 -0.00107 -0.00120 -0.00001 0.00038 0.00002 -0.00004 0.00006 0.00000 0.00079 -0.00021 0.00007 0.00000 0.00019 -0.00083 0.00001 0.00003 -0.00041 0.00004 0.00318 0.00002 0.00002 -0.00006 0.00011 0.00005 -0.00002 0.00000 0.00008 0.00002 0.00001 -0.00010 -0.00002 -0.00012 -0.00002 -0.00053 -0.00029 -0.00012 0.00013 0.00095 -0.00089 -0.00000 0.00026 -0.00053 -0.00035 -0.00001 -0.00055 -0.00005 -0.00209 -0.00022 -0.00045 0.00041 -0.00003 0.00049 -0.00039 -0.00013 -0.00113 -0.00007 0.00003 -0.00006 0.00001 0.00014 0.00042 0.00019 -0.00100 0.00037 0.00127 0.00011 -0.00135 -0.00012 -0.00025 0.00039 0.00015 0.00072 -0.00011 -0.00001 -0.00025 -0.00037 0.00013 0.00015 0.00034 -0.00047 -0.00041 -0.00036 0.00005 0.00061 0.00000 0.00010 0.00065 0.00005 0.00016 0.00071 0.00011 -0.00219 0.00030 0.00048 0.00021 0.00040 0.00026 0.00045 -0.00019 -0.00053 -0.00092 -0.00126 0.00010 -0.00025 0.00642 0.00686 0.00646 0.00017 0.00013 0.00003 -0.00001 -0.00088 -0.00034 -0.00098 -0.00044 -0.00020 -0.00019 0.00016 0.00017 0.00295 0.00260 -0.00030 -0.00080 0.00042 0.00033 0.00273 0.00183 -0.00907 -0.00671 -0.00011 0.00126 -0.00007 0.00130 -0.00145 -0.00190 0.00088 0.00020 -0.00023 -0.00095 2.74975 2.64229 2.70743 2.72616 3.63339 1.85626 3.34522 3.40934 3.40691 1.85827 3.43233 1.81651 1.83378 1.84434 1.82996 3.65908 3.59283 1.84914 1.83355 3.47360 3.56546 1.86252 1.82917 3.37759 1.82379 3.94521 1.85513 1.83030 1.83370 1.85105 1.86240 1.84586 1.87683 1.85506 1.94060 1.93887 1.91681 1.93426 1.85746 1.94298 2.03925 2.07317 1.79657 1.76066 1.81213 2.66375 1.80445 1.77236 1.65725 2.78255 1.83617 1.83001 1.77440 2.12246 1.83005 1.55454 2.86461 1.82018 1.69780 1.71118 1.77111 1.63260 1.82391 1.83413 1.62503 1.80663 2.11495 1.58604 1.77600 2.54855 1.74464 1.58615 1.81742 2.66009 3.10222 2.87701 2.89275 2.91313 3.08236 2.86236 3.27326 3.00081 3.09543 3.19536 3.34856 3.17610 0.76660 2.84427 -1.33235 -1.30737 2.91927 0.72530 2.90068 0.84413 -1.34984 0.75187 -1.30467 2.78454 0.22189 -1.80245 0.30341 0.27680 2.38266 2.13321 -2.04411 0.23974 -1.57625 2.39634 0.58035 -2.02315 2.44405 1.87502 -0.25957 -2.08920 -2.06184 -0.41418 -0.18096 1.46670 -2.30133 -0.53260 -0.49402 1.27471 1.92660 0.11792 0.21648 -1.59221 -0.69032 1.15240 -0.84728 0.86319 -1.43873 0.38982 -1.76252 0.10361 1.63480 -0.50405 1.24150 2.82616 -0.58595 0.99871 -0.95690 0.83768 1.67041 -0.04503 0.52884 -1.22524 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000007 0.004674 0.000668 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.767555e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1089.8320530798 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) -0.0352164816 0.000000 1.455147 0.000000 1.398165 2.301789 0.000000 1.432763 2.310703 2.334362 0.000000 1.442578 2.390778 2.324731 2.367178 0.000000 2.019028 2.727746 3.174274 2.484487 0.982251 0.000000 3.654155 3.113412 4.987780 3.335167 3.917250 3.326596 0.000000 4.268592 5.480313 4.442674 4.739558 3.126750 3.328674 6.600129 0.000000 2.719150 1.921989 2.737463 3.987643 3.222730 3.848228 4.766472 5.903434 0.000000 3.739504 4.916452 4.489297 3.050733 3.319983 2.943031 4.793582 3.452699 6.347019 0.000000 3.669512 4.974217 4.216046 3.304727 3.048710 2.871797 5.336876 2.541936 6.161077 0.975950 0.000000 4.408108 4.078084 5.544014 5.056018 3.574951 3.021973 3.593537 5.443260 4.565236 5.568378 5.599713 0.000000 4.093791 3.815141 5.057106 4.984942 3.184572 2.879483 4.104016 5.011740 3.956959 5.645674 5.523604 0.978486 0.000000 3.028431 4.194378 3.780905 2.147729 2.957150 2.707306 4.295649 3.820308 5.720001 0.968372 1.525732 5.502193 5.545967 0.000000 4.118702 4.070340 5.323659 4.586836 3.167564 2.430517 3.368600 4.822120 4.849173 4.702539 4.770503 0.970274 1.548187 4.724460 0.000000 3.645568 4.976755 3.764971 3.973805 2.731461 3.020460 6.191191 0.961245 5.574408 2.835961 1.901354 5.569683 5.178298 3.063259 4.922066 0.000000 2.742788 4.022194 2.973809 3.278896 1.770175 2.208449 5.422053 1.543226 4.616074 2.873088 2.127753 4.836120 4.405868 2.855643 4.265450 0.985595 0.000000 3.650792 3.464254 4.978790 2.982326 3.922636 3.274868 0.983362 6.357526 5.276488 4.105458 4.769082 4.140191 4.643027 3.615265 3.698846 5.877276 5.208146 0.000000 2.932171 2.889618 4.178663 2.096019 3.467877 3.009869 1.540711 6.002233 4.793242 3.743779 4.357595 4.492408 4.812780 3.071825 4.048277 5.412939 4.722830 0.967939 0.000000 3.338663 2.819519 3.075875 4.700339 3.618789 4.344054 5.654163 5.904959 0.970415 6.844267 6.532045 4.977025 4.226349 6.282276 5.303333 5.668458 4.761539 6.152943 5.673169 0.000000 3.052083 2.937087 2.440031 4.409909 3.380197 4.244274 5.939058 5.401660 1.498678 6.459911 6.069511 5.417769 4.655119 5.894578 5.592836 5.098058 4.248628 6.299508 5.712540 0.965090 0.000000 3.870941 2.843846 5.061204 4.194877 4.017157 3.633150 1.816112 6.890424 3.854250 5.952577 6.263690 2.802132 3.167719 5.473590 3.094610 6.627327 5.734966 2.770992 3.062689 4.669412 5.211631 0.000000 3.985266 3.169738 5.198890 4.455692 3.774208 3.304082 2.278163 6.409454 3.979331 5.802167 6.030371 1.838047 2.293409 5.460274 2.245275 6.272604 5.411371 3.120861 3.483993 4.667268 5.211342 0.981683 0.000000 3.086896 1.919694 4.180033 3.581018 3.424899 3.253563 2.104104 6.454542 2.951074 5.680641 5.906817 3.072993 3.161937 5.109231 3.317937 6.126318 5.189208 2.922447 2.897564 3.816618 4.314898 0.968542 1.531687 0.000000 3.667027 3.619106 4.134100 4.922130 2.769556 3.063792 5.190716 4.336219 3.056431 5.825848 5.438751 2.845042 1.887199 5.649595 3.128946 4.512965 3.711718 5.640457 5.491550 2.941538 3.210324 4.271093 3.666815 3.834689 0.000000 3.664868 3.391521 3.929914 5.025036 3.116017 3.580539 5.396097 4.971915 2.355392 6.371509 5.999064 3.452888 2.529593 6.068303 3.848774 5.039329 4.182201 5.918235 5.686372 2.086036 2.508288 4.312472 3.872312 3.744244 0.970382 0.000000 2.801159 3.030590 3.329129 4.027794 1.804711 2.211429 4.711952 3.640912 2.856278 4.916661 4.528077 2.942985 2.139085 4.704923 2.953053 3.678007 2.812768 5.030615 4.781998 2.908419 2.956831 4.101469 3.596789 3.574200 0.979475 1.512615 0.000000 3.576411 4.038888 4.848956 3.450466 2.780231 1.803497 3.006177 4.172356 5.391824 2.838319 3.160523 2.944901 3.331643 2.942778 2.033403 4.002861 3.513877 2.748012 2.965124 5.970672 5.988202 3.784639 3.360270 3.850235 4.302300 4.971759 3.671571 0.000000 3.530844 3.779633 4.890546 3.168425 3.118805 2.199410 2.146159 4.979251 5.353471 3.121291 3.647490 3.198297 3.698863 2.997721 2.438659 4.677592 4.115243 1.787562 2.148909 6.057969 6.130970 3.270931 3.064482 3.411286 4.766800 5.305139 4.137975 0.985513 0.000000 3.680912 4.437104 4.832087 3.334410 2.917008 2.063100 3.623250 3.765720 5.850212 1.935881 2.335731 3.864099 4.145429 2.238549 2.937277 3.504239 3.202299 3.136287 3.179817 6.400458 6.276509 4.613000 4.275001 4.577198 4.848750 5.519076 4.104638 0.976797 1.547639 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:.0391,-.8505,-1.0332;-1.1864,-.1569,-1.3999;-.1071,-2.19,-1.4065;1.0932,-.2215,-1.7722;.2838,-.7619,.3857;.6038,.1319,.6379;-.2106,2.7919,-1.1864;2.2056,-2.2038,2.3868;-2.6377,-1.2977,-.8647;3.4942,.0319,.0928;3.3249,-.7851,.5991;-1.3427,1.9146,2.1094;-1.6514,.9914,2.2085;2.9483,-.0782,-.6995;-.3765,1.8544,2.0449;2.3595,-2.1919,1.438;1.5279,-1.8308,1.0514;.7522,2.714,-1.3711;.8417,1.8589,-1.8158;-3.0058,-2.0575,-.3861;-2.3177,-2.7207,-.5203;-1.8928,2.4732,-.5809;-1.8014,2.384,.3925;-1.8885,1.5565,-.8935;-1.9095,-.8731,2.0732;-2.5898,-1.245,1.4896;-1.1048,-.9592,1.5215;1.4098,1.6809,1.089;1.2549,2.1995,.2654;2.2896,1.2782,.9551; 0.4840185 0.4444144 0.3694574 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= 1.36D-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 -1012.49736770917 -1012.49736771 1 1.009388394857e+03 -4.596609480833e+03 1.484926881669e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.65% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.68D+01 1.18D+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= 3.87D+00 2.28D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 4.48D-02 2.06D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.64D-04 1.48D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.81D-07 6.38D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.09D-10 1.93D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.76D-13 4.51D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.09D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.68D-15 Solved reduced A of dimension 525 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.503 0.856 96.813 -0.558 -1.757 92.324 114.449 0.303 114.620 -0.513 -1.091 112.766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34956.700S Tue Aug 1 22:45:15 2023 -24.53546 -24.53421 -24.52554 -19.02601 -19.02258 -19.01591 -19.01431 -19.00905 -19.00685 -19.00492 -19.00321 -19.00247 -6.74366 -1.08466 -1.04319 -1.04040 -0.92124 -0.91375 -0.91212 -0.90386 -0.90090 -0.89808 -0.89092 -0.88637 -0.88044 -0.46376 -0.44036 -0.43103 -0.42802 -0.42415 -0.41955 -0.41735 -0.41608 -0.40880 -0.40510 -0.38614 -0.38028 -0.33556 -0.32006 -0.31384 -0.30699 -0.30434 -0.30078 -0.29518 -0.28903 -0.28510 -0.27935 -0.27215 -0.26647 -0.26328 -0.25922 -0.24739 -0.22633 -0.21872 -0.21513 -0.21163 -0.20925 -0.20455 -0.20338 -0.19859 -0.19404 0.09217 0.11456 0.12164 0.13222 0.16043 0.17753 0.18188 0.18663 0.19047 0.21789 0.22348 0.22599 0.22943 0.23896 0.23977 0.24173 0.24791 0.25858 0.25967 0.26630 0.26786 0.27771 0.28761 0.29203 0.29638 0.30160 0.30382 0.30688 0.30998 0.31822 0.32122 0.32589 0.33164 0.33655 0.34126 0.34571 0.34713 0.35518 0.35897 0.36086 0.36376 0.36461 0.37144 0.37756 0.38264 0.38297 0.39045 0.40120 0.40451 0.40705 0.41713 0.42493 0.42853 0.43488 0.43789 0.45679 0.45999 0.47840 0.48357 0.49705 0.50680 0.52403 0.53199 0.54619 0.55855 0.57029 0.58179 0.59280 0.59780 0.60932 0.61912 0.63191 0.63612 0.64352 0.64998 0.65319 0.66395 0.66708 0.67815 0.68525 0.69693 0.70526 0.71267 0.72245 0.72696 0.74167 0.75340 0.75842 0.76978 0.77702 0.79419 0.80645 0.84212 0.90708 1.05489 1.06099 1.06793 1.06965 1.07971 1.09312 1.09609 1.10308 1.10464 1.11654 1.12249 1.12449 1.12751 1.13890 1.14417 1.15283 1.16001 1.16585 1.17354 1.17834 1.18622 1.19610 1.21839 1.22210 1.23169 1.24207 1.25664 1.31403 1.33564 1.35228 1.36347 1.36816 1.37430 1.38107 1.39486 1.41216 1.42819 1.43539 1.44445 1.45461 1.46407 1.46578 1.48660 1.49119 1.50483 1.50976 1.51644 1.52389 1.52987 1.53342 1.54433 1.55505 1.55921 1.56737 1.58324 1.59153 1.60192 1.60977 1.61517 1.63100 1.63315 1.64251 1.65676 1.67560 1.69600 1.70215 1.72305 1.73167 1.74265 1.76259 1.77257 1.78916 1.79507 1.80594 1.83296 1.85071 1.86649 1.86905 1.87319 1.89306 1.92295 1.94217 1.95196 1.98679 2.11302 2.14436 2.16541 2.19547 2.21809 2.22531 2.25283 2.28104 2.29067 2.31639 2.33538 2.34327 2.37241 2.38202 2.40348 2.41085 2.43336 2.46648 2.47916 2.50577 2.53098 2.54403 2.58754 2.59923 2.61458 2.71552 2.72415 2.76643 2.77787 2.78205 2.80120 2.80878 2.83369 2.84099 2.86129 2.87092 2.89932 2.90950 2.92816 3.02375 3.17989 3.20454 3.20735 3.21538 3.22087 3.22748 3.23392 3.23853 3.24643 3.24882 3.25534 3.26655 3.28239 3.28561 3.29873 3.30127 3.32792 3.33421 3.36351 3.41835 3.43249 3.44718 3.45742 3.45933 3.47319 3.47807 3.48656 3.65197 3.79363 3.81252 3.81739 3.82402 3.83471 3.84437 3.86391 3.88403 3.90212 3.92266 3.93314 3.93907 3.96307 3.96668 3.98989 4.00278 4.00620 4.01125 4.01980 4.02918 4.03699 4.04982 4.06156 4.07746 4.08607 4.09808 4.20350 4.33298 4.34788 4.47836 4.76747 4.77913 5.11758 5.12953 5.13868 5.14840 5.15144 5.16684 5.17168 5.21043 5.36699 5.44751 5.47488 5.48823 5.50578 5.52529 5.53465 5.54840 5.56404 5.59131 5.70390 5.74103 5.75233 5.76639 5.76800 5.78879 5.80091 5.81539 5.85991 6.47034 6.49481 6.50796 6.53195 6.56030 6.57734 6.65016 6.75066 6.76162 14.68472 49.98322 49.99540 50.01789 50.02670 50.03103 50.04459 50.05169 50.06510 50.11219 66.96208 66.96715 66.98877 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 0.971501 -0.486966 -0.396448 -0.434415 -0.980388 0.435636 0.369690 0.245604 0.284234 -0.603360 0.351770 -0.678299 0.366244 0.273270 0.314047 -0.627598 0.357366 -0.661248 0.275120 -0.571465 0.260043 -0.649717 0.381485 0.262371 -0.682846 0.336672 0.327842 -0.812626 0.403035 0.369445 -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 0.971501 -0.486966 -0.396448 -0.434415 -0.544752 0.021680 0.001992 -0.024628 -0.016439 -0.027187 -0.005860 -0.018332 -0.040146 -1.00000 3.68356350e-01 -8.72915416e-01 2.55947284e-01 9.85033973e+01 8.55865590e-01 9.68126242e+01 -5.58293282e-01 -1.75746247e+00 9.23237099e+01 -0.0004 -0.0003 0.0012 2.7637 5.1760 7.5917 40.4815 44.9531 56.5241 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 40.4762 44.9447 56.5207 60.3971 63.2824 69.6117 77.0464 80.4951 94.9435 104.7452 113.1214 120.7179 145.2859 154.1100 169.4826 178.7022 198.7085 199.2578 209.4630 217.1178 225.1716 233.3828 245.0652 253.0812 260.9725 263.6694 344.8407 361.4520 377.9617 412.4790 468.5605 469.6785 485.8250 488.0539 496.7428 514.9049 527.2824 531.5697 541.4793 556.9682 573.1151 615.7038 631.7446 675.0955 690.3226 710.3149 722.7966 725.2059 745.1620 792.5562 808.8123 868.6609 910.8358 927.8211 982.1384 1007.1482 1048.0519 1112.4537 1335.0263 1662.8456 1681.2329 1686.0569 1699.5848 1705.1620 1715.5598 1732.2390 1739.0264 3366.6227 3401.9587 3452.0642 3470.6115 3504.5919 3538.1980 3575.0534 3584.0503 3622.9912 3715.2528 3731.6623 3739.7103 3763.6962 3771.9699 3781.7858 3839.3371 3883.3668 7.2315 6.3024 6.8925 6.7448 7.0320 7.6270 8.5761 7.5524 7.4651 8.6243 6.6481 6.8245 6.1371 6.8576 7.3518 7.2781 5.8007 7.2473 6.9893 6.9182 7.7342 6.4318 1.2191 3.4030 4.6447 1.3988 1.4069 2.9626 5.6268 1.1145 1.2406 1.0701 1.4097 1.1193 1.8714 1.9491 2.4566 1.3735 1.6403 1.0618 1.1233 1.0601 1.0826 1.0571 1.0676 1.0855 1.0893 1.2835 3.3061 1.0628 1.0517 1.1515 1.0586 5.7992 1.0884 5.2071 1.1561 4.8392 1.2177 1.0735 1.0814 1.0754 1.0741 1.0734 1.0685 1.0719 1.0681 1.0636 1.0652 1.0649 1.0660 1.0625 1.0624 1.0607 1.0623 1.0620 1.0590 1.0690 1.0634 1.0654 1.0689 1.0678 1.0709 1.0666 0.0070 0.0075 0.0130 0.0145 0.0166 0.0218 0.0300 0.0288 0.0396 0.0558 0.0501 0.0586 0.0763 0.0960 0.1244 0.1369 0.1349 0.1695 0.1807 0.1921 0.2310 0.2064 0.0431 0.1284 0.1864 0.0573 0.0986 0.2280 0.4736 0.1117 0.1605 0.1391 0.1960 0.1571 0.2721 0.3045 0.4024 0.2287 0.2834 0.1941 0.2174 0.2368 0.2546 0.2839 0.2998 0.3227 0.3353 0.3977 1.0816 0.3933 0.4054 0.5119 0.5174 2.9413 0.6186 3.1120 0.7482 3.5285 1.2787 1.7489 1.8009 1.8013 1.8280 1.8388 1.8528 1.8951 1.9032 7.1028 7.2634 7.4771 7.5655 7.6886 7.8363 7.9876 8.0396 8.2131 8.6126 8.7709 8.7625 8.8922 8.9603 8.9982 9.3004 9.4772 1.1410 1.2504 2.2662 0.6024 2.4683 1.0681 0.2479 3.5088 0.9994 1.0680 2.3200 1.6769 9.1770 9.3450 10.5137 2.2259 22.8738 4.2589 7.2776 21.4363 6.7691 0.0438 84.0369 37.8938 21.2948 74.3380 10.1875 21.4205 34.0706 34.5201 15.5545 51.6393 12.8800 2.5557 37.2297 58.9743 39.4648 40.1946 29.3840 110.2063 93.8812 8.4209 284.6513 26.4275 176.5637 310.4934 247.9556 155.6568 123.4591 152.3061 58.2386 362.0427 162.9962 322.9824 103.9663 364.2990 58.2079 475.6902 65.4811 40.9938 107.9439 94.4169 36.2820 129.4093 65.6200 116.5270 35.0256 647.4541 213.4349 1131.0098 609.9344 238.3478 672.3024 339.5525 698.4926 338.6807 100.7541 475.2229 175.0137 83.2988 272.9396 239.9863 61.9403 50.7204 0.05 -0.08 0.08 0.10 0.02 0.09 -0.05 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.4973677 3.315E-9 1.231E-5 0.2317014 0.2566734 -1012.2406944 -1012.2397502 -1012.3194354 -3.2515919,8.8644452,-5.6128533,-3.725421,3.2515959,-2.3878745 C01 [X(B1F3H17O9)] -0.9585412 0.2093479 0.0234286 1.724923 0.0844573 0.0006631 0.0082968 1.9610541 0.083581 0.0421624 0.0701938 1.8069245 -0.9120687 0.1552682 0.2037515 0.1705217 -0.6694231 -0.2104978 0.1802656 -0.1826109 -0.786612 -0.9104413 -0.2966187 -0.0935633 -0.2683006 -0.6538966 -0.0804986 -0.0844209 -0.0821859 -0.5432023 -0.5926498 0.0008861 -0.1532404 0.0152662 -0.5831686 0.0584398 -0.1438718 0.020767 -1.0778209 -0.8840854 0.0388973 0.0364819 0.0200532 -1.2825904 -0.0113037 0.0300828 0.0258335 -0.9654641 0.5311 0.2085991 0.1376358 0.2303828 0.3905062 0.1645968 0.1365231 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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/ CONF48 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 1089.8320530798 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) -0.0352164816 0.000000 1.455147 0.000000 1.398165 2.301789 0.000000 1.432763 2.310703 2.334362 0.000000 1.442578 2.390778 2.324731 2.367178 0.000000 2.019028 2.727746 3.174274 2.484487 0.982251 0.000000 3.654155 3.113412 4.987780 3.335167 3.917250 3.326596 0.000000 4.268592 5.480313 4.442674 4.739558 3.126750 3.328674 6.600129 0.000000 2.719150 1.921989 2.737463 3.987643 3.222730 3.848228 4.766472 5.903434 0.000000 3.739504 4.916452 4.489297 3.050733 3.319983 2.943031 4.793582 3.452699 6.347019 0.000000 3.669512 4.974217 4.216046 3.304727 3.048710 2.871797 5.336876 2.541936 6.161077 0.975950 0.000000 4.408108 4.078084 5.544014 5.056018 3.574951 3.021973 3.593537 5.443260 4.565236 5.568378 5.599713 0.000000 4.093791 3.815141 5.057106 4.984942 3.184572 2.879483 4.104016 5.011740 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5.904959 0.970415 6.844267 6.532045 4.977025 4.226349 6.282276 5.303333 5.668458 4.761539 6.152943 5.673169 0.000000 3.052083 2.937087 2.440031 4.409909 3.380197 4.244274 5.939058 5.401660 1.498678 6.459911 6.069511 5.417769 4.655119 5.894578 5.592836 5.098058 4.248628 6.299508 5.712540 0.965090 0.000000 3.870941 2.843846 5.061204 4.194877 4.017157 3.633150 1.816112 6.890424 3.854250 5.952577 6.263690 2.802132 3.167719 5.473590 3.094610 6.627327 5.734966 2.770992 3.062689 4.669412 5.211631 0.000000 3.985266 3.169738 5.198890 4.455692 3.774208 3.304082 2.278163 6.409454 3.979331 5.802167 6.030371 1.838047 2.293409 5.460274 2.245275 6.272604 5.411371 3.120861 3.483993 4.667268 5.211342 0.981683 0.000000 3.086896 1.919694 4.180033 3.581018 3.424899 3.253563 2.104104 6.454542 2.951074 5.680641 5.906817 3.072993 3.161937 5.109231 3.317937 6.126318 5.189208 2.922447 2.897564 3.816618 4.314898 0.968542 1.531687 0.000000 3.667027 3.619106 4.134100 4.922130 2.769556 3.063792 5.190716 4.336219 3.056431 5.825848 5.438751 2.845042 1.887199 5.649595 3.128946 4.512965 3.711718 5.640457 5.491550 2.941538 3.210324 4.271093 3.666815 3.834689 0.000000 3.664868 3.391521 3.929914 5.025036 3.116017 3.580539 5.396097 4.971915 2.355392 6.371509 5.999064 3.452888 2.529593 6.068303 3.848774 5.039329 4.182201 5.918235 5.686372 2.086036 2.508288 4.312472 3.872312 3.744244 0.970382 0.000000 2.801159 3.030590 3.329129 4.027794 1.804711 2.211429 4.711952 3.640912 2.856278 4.916661 4.528077 2.942985 2.139085 4.704923 2.953053 3.678007 2.812768 5.030615 4.781998 2.908419 2.956831 4.101469 3.596789 3.574200 0.979475 1.512615 0.000000 3.576411 4.038888 4.848956 3.450466 2.780231 1.803497 3.006177 4.172356 5.391824 2.838319 3.160523 2.944901 3.331643 2.942778 2.033403 4.002861 3.513877 2.748012 2.965124 5.970672 5.988202 3.784639 3.360270 3.850235 4.302300 4.971759 3.671571 0.000000 3.530844 3.779633 4.890546 3.168425 3.118805 2.199410 2.146159 4.979251 5.353471 3.121291 3.647490 3.198297 3.698863 2.997721 2.438659 4.677592 4.115243 1.787562 2.148909 6.057969 6.130970 3.270931 3.064482 3.411286 4.766800 5.305139 4.137975 0.985513 0.000000 3.680912 4.437104 4.832087 3.334410 2.917008 2.063100 3.623250 3.765720 5.850212 1.935881 2.335731 3.864099 4.145429 2.238549 2.937277 3.504239 3.202299 3.136287 3.179817 6.400458 6.276509 4.613000 4.275001 4.577198 4.848750 5.519076 4.104638 0.976797 1.547639 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:.0391,-.8505,-1.0332;-1.1864,-.1569,-1.3999;-.1071,-2.19,-1.4065;1.0932,-.2215,-1.7722;.2838,-.7619,.3857;.6038,.1319,.6379;-.2106,2.7919,-1.1864;2.2056,-2.2038,2.3868;-2.6377,-1.2977,-.8647;3.4942,.0319,.0928;3.3249,-.7851,.5991;-1.3427,1.9146,2.1094;-1.6514,.9914,2.2085;2.9483,-.0782,-.6995;-.3765,1.8544,2.0449;2.3595,-2.1919,1.438;1.5279,-1.8308,1.0514;.7522,2.714,-1.3711;.8417,1.8589,-1.8158;-3.0058,-2.0575,-.3861;-2.3177,-2.7207,-.5203;-1.8928,2.4732,-.5809;-1.8014,2.384,.3925;-1.8885,1.5565,-.8935;-1.9095,-.8731,2.0732;-2.5898,-1.245,1.4896;-1.1048,-.9592,1.5215;1.4098,1.6809,1.089;1.2549,2.1995,.2654;2.2896,1.2782,.9551; 0.4840185 0.4444144 0.3694574 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= 1.36D-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 -1012.49736770914 -1012.49736771 1 1.009388371968e+03 -4.596609471382e+03 1.484926895107e+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. PT294S Tue Aug 1 22:46:00 2023 -24.53546 -24.53421 -24.52554 -19.02601 -19.02258 -19.01591 -19.01431 -19.00905 -19.00685 -19.00492 -19.00321 -19.00247 -6.74366 -1.08466 -1.04319 -1.04040 -0.92124 -0.91375 -0.91212 -0.90386 -0.90090 -0.89808 -0.89092 -0.88637 -0.88044 -0.46376 -0.44036 -0.43103 -0.42802 -0.42415 -0.41955 -0.41735 -0.41608 -0.40880 -0.40510 -0.38614 -0.38028 -0.33556 -0.32006 -0.31384 -0.30699 -0.30434 -0.30078 -0.29518 -0.28903 -0.28510 -0.27935 -0.27215 -0.26647 -0.26328 -0.25922 -0.24739 -0.22633 -0.21872 -0.21513 -0.21163 -0.20925 -0.20455 -0.20338 -0.19859 -0.19404 0.09217 0.11456 0.12164 0.13222 0.16043 0.17753 0.18188 0.18663 0.19047 0.21789 0.22348 0.22599 0.22943 0.23897 0.23977 0.24173 0.24791 0.25858 0.25967 0.26630 0.26786 0.27771 0.28761 0.29203 0.29638 0.30160 0.30382 0.30688 0.30998 0.31822 0.32122 0.32589 0.33164 0.33655 0.34126 0.34571 0.34713 0.35518 0.35897 0.36086 0.36376 0.36461 0.37144 0.37756 0.38264 0.38297 0.39045 0.40120 0.40451 0.40705 0.41713 0.42493 0.42853 0.43488 0.43789 0.45679 0.45999 0.47840 0.48357 0.49705 0.50680 0.52403 0.53199 0.54619 0.55855 0.57029 0.58179 0.59280 0.59780 0.60932 0.61912 0.63191 0.63612 0.64352 0.64998 0.65319 0.66395 0.66708 0.67815 0.68525 0.69693 0.70526 0.71267 0.72245 0.72696 0.74167 0.75340 0.75842 0.76978 0.77702 0.79419 0.80645 0.84212 0.90708 1.05489 1.06099 1.06793 1.06965 1.07971 1.09312 1.09609 1.10308 1.10464 1.11654 1.12249 1.12449 1.12751 1.13890 1.14417 1.15283 1.16001 1.16585 1.17354 1.17834 1.18622 1.19610 1.21839 1.22210 1.23169 1.24207 1.25664 1.31403 1.33564 1.35228 1.36347 1.36816 1.37430 1.38107 1.39486 1.41216 1.42819 1.43539 1.44445 1.45461 1.46407 1.46578 1.48660 1.49119 1.50483 1.50976 1.51644 1.52389 1.52987 1.53342 1.54433 1.55505 1.55921 1.56737 1.58324 1.59153 1.60192 1.60977 1.61517 1.63100 1.63315 1.64251 1.65676 1.67560 1.69600 1.70215 1.72305 1.73167 1.74265 1.76259 1.77257 1.78916 1.79507 1.80594 1.83296 1.85071 1.86649 1.86905 1.87319 1.89306 1.92295 1.94217 1.95196 1.98679 2.11302 2.14436 2.16541 2.19547 2.21809 2.22531 2.25283 2.28104 2.29067 2.31639 2.33538 2.34327 2.37241 2.38202 2.40348 2.41085 2.43336 2.46648 2.47916 2.50577 2.53098 2.54403 2.58754 2.59923 2.61458 2.71552 2.72415 2.76643 2.77787 2.78205 2.80120 2.80878 2.83369 2.84099 2.86129 2.87092 2.89932 2.90950 2.92816 3.02375 3.17989 3.20454 3.20735 3.21538 3.22087 3.22748 3.23392 3.23853 3.24643 3.24882 3.25534 3.26655 3.28239 3.28561 3.29873 3.30127 3.32792 3.33421 3.36351 3.41835 3.43249 3.44718 3.45742 3.45933 3.47319 3.47807 3.48656 3.65197 3.79363 3.81252 3.81739 3.82402 3.83471 3.84437 3.86391 3.88403 3.90212 3.92266 3.93314 3.93907 3.96307 3.96668 3.98989 4.00278 4.00620 4.01125 4.01980 4.02918 4.03699 4.04982 4.06156 4.07746 4.08607 4.09808 4.20350 4.33298 4.34788 4.47836 4.76747 4.77914 5.11758 5.12953 5.13868 5.14840 5.15144 5.16684 5.17168 5.21043 5.36699 5.44751 5.47488 5.48823 5.50578 5.52529 5.53465 5.54840 5.56404 5.59131 5.70390 5.74103 5.75233 5.76639 5.76800 5.78879 5.80091 5.81539 5.85991 6.47034 6.49481 6.50797 6.53195 6.56030 6.57734 6.65016 6.75066 6.76162 14.68472 49.98322 49.99540 50.01789 50.02670 50.03103 50.04459 50.05169 50.06510 50.11219 66.96208 66.96715 66.98877 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 0.971500 -0.486966 -0.396448 -0.434415 -0.980389 0.435636 0.369690 0.245604 0.284234 -0.603361 0.351770 -0.678299 0.366244 0.273271 0.314047 -0.627597 0.357365 -0.661248 0.275120 -0.571465 0.260043 -0.649717 0.381485 0.262371 -0.682846 0.336672 0.327842 -0.812626 0.403035 0.369445 -1.00000 0.9363 -2.2187 0.6506 2.4945 -118.1803 -114.6167 -98.5894 1.5834 6.3601 -3.4404 -7.7182 -4.1545 11.8727 1.5834 6.3601 -3.4404 -16.7540 -47.6184 -17.1658 7.4480 4.1612 -6.5033 28.6535 -20.6661 8.3114 1.5115 -2222.2436 -1735.7166 -1018.6833 -47.6833 -18.0556 70.0610 37.9379 101.4327 -49.8840 -704.0576 -470.9634 -486.3004 0.2057 14.6911 -18.2890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF48 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4973677 RMSD=4.401e-09 Dipole=-0.9585412,0.2093473,0.0234286 Quadrupole=-3.2515842,8.8644441,-5.6128599,-3.7254201,3.2515893,-2.3878753 PG=C01 [X(B1F3H17O9)] 0 -0.7007640779 -1.0305082472 0.2629427833 0 0.3345850589 -1.7002206146 -0.5097090911 0 -1.9118962658 -1.6740611534 -0.0088387437 0 -0.3348363995 -1.1807170744 1.6400212348 0 -0.7970113804 0.3641550379 -0.0929801893 0 -0.0512547002 0.8810897453 0.283108944 0 2.866411419 -0.5851178812 0.9184839025 0 -2.8728510681 2.6395909659 0.4453912301 0 -0.3937984446 -1.9813787148 -2.2659692984 0 -0.9115789374 1.4702726478 3.0352241116 0 -1.6862503311 1.7119078852 2.4930295354 0 2.0817342878 1.804329596 -1.6482910754 0 1.2767562503 1.6042935044 -2.1673578173 0 -0.8014162517 0.5243103652 2.8598265955 0 1.7591142531 2.1028746891 -0.7832951276 0 -2.8291783848 1.8412867897 0.9790534944 0 -2.2204250346 1.2417043331 0.4878116104 0 2.5374475155 -0.4000303254 1.8265184777 0 1.7295673291 -0.9280511097 1.9002024047 0 -1.0558874241 -1.8299411381 -2.9590856134 0 -1.8722241528 -1.8128981239 -2.4445939926 0 2.9836347797 -0.7372510812 -0.8874442756 0 2.7954332669 0.1623556694 -1.2323926625 0 2.1301174907 -1.189644822 -0.9575951726 0 -0.4244611345 1.0356929715 -2.7539352166 0 -0.5437280038 0.1786549513 -3.1931416045 0 -0.6879023476 0.8266858753 -1.8339972876 0 1.1697569492 1.8856228095 1.1506609036 0 1.7746588072 1.1774634925 1.4729026092 0 0.5490793314 2.0245099573 1.8920126954 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:-.7008,-1.0305,.2629;.3346,-1.7002,-.5097;-1.9119,-1.6741,-.0088;-.3348,-1.1807,1.64;-.797,.3642,-.093;-.0513,.8811,.2831;2.8664,-.5851,.9185;-2.8729,2.6396,.4454;-.3938,-1.9814,-2.266;-.9116,1.4703,3.0352;-1.6863,1.7119,2.493;2.0817,1.8043,-1.6483;1.2768,1.6043,-2.1674;-.8014,.5243,2.8598;1.7591,2.1029,-.7833;-2.8292,1.8413,.9791;-2.2204,1.2417,.4878;2.5374,-.4,1.8265;1.7296,-.9281,1.9002;-1.0559,-1.8299,-2.9591;-1.8722,-1.8129,-2.4446;2.9836,-.7373,-.8874;2.7954,.1624,-1.2324;2.1301,-1.1896,-.9576;-.4245,1.0357,-2.7539;-.5437,.1787,-3.1931;-.6879,.8267,-1.834;1.1698,1.8856,1.1507;1.7747,1.1775,1.4729;.5491,2.0245,1.892; 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/ CONF48 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 1089.8320530798 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) -0.0352164816 0.000000 1.455147 0.000000 1.398165 2.301789 0.000000 1.432763 2.310703 2.334362 0.000000 1.442578 2.390778 2.324731 2.367178 0.000000 2.019028 2.727746 3.174274 2.484487 0.982251 0.000000 3.654155 3.113412 4.987780 3.335167 3.917250 3.326596 0.000000 4.268592 5.480313 4.442674 4.739558 3.126750 3.328674 6.600129 0.000000 2.719150 1.921989 2.737463 3.987643 3.222730 3.848228 4.766472 5.903434 0.000000 3.739504 4.916452 4.489297 3.050733 3.319983 2.943031 4.793582 3.452699 6.347019 0.000000 3.669512 4.974217 4.216046 3.304727 3.048710 2.871797 5.336876 2.541936 6.161077 0.975950 0.000000 4.408108 4.078084 5.544014 5.056018 3.574951 3.021973 3.593537 5.443260 4.565236 5.568378 5.599713 0.000000 4.093791 3.815141 5.057106 4.984942 3.184572 2.879483 4.104016 5.011740 3.956959 5.645674 5.523604 0.978486 0.000000 3.028431 4.194378 3.780905 2.147729 2.957150 2.707306 4.295649 3.820308 5.720001 0.968372 1.525732 5.502193 5.545967 0.000000 4.118702 4.070340 5.323659 4.586836 3.167564 2.430517 3.368600 4.822120 4.849173 4.702539 4.770503 0.970274 1.548187 4.724460 0.000000 3.645568 4.976755 3.764971 3.973805 2.731461 3.020460 6.191191 0.961245 5.574408 2.835961 1.901354 5.569683 5.178298 3.063259 4.922066 0.000000 2.742788 4.022194 2.973809 3.278896 1.770175 2.208449 5.422053 1.543226 4.616074 2.873088 2.127753 4.836120 4.405868 2.855643 4.265450 0.985595 0.000000 3.650792 3.464254 4.978790 2.982326 3.922636 3.274868 0.983362 6.357526 5.276488 4.105458 4.769082 4.140191 4.643027 3.615265 3.698846 5.877276 5.208146 0.000000 2.932171 2.889618 4.178663 2.096019 3.467877 3.009869 1.540711 6.002233 4.793242 3.743779 4.357595 4.492408 4.812780 3.071825 4.048277 5.412939 4.722830 0.967939 0.000000 3.338663 2.819519 3.075875 4.700339 3.618789 4.344054 5.654163 5.904959 0.970415 6.844267 6.532045 4.977025 4.226349 6.282276 5.303333 5.668458 4.761539 6.152943 5.673169 0.000000 3.052083 2.937087 2.440031 4.409909 3.380197 4.244274 5.939058 5.401660 1.498678 6.459911 6.069511 5.417769 4.655119 5.894578 5.592836 5.098058 4.248628 6.299508 5.712540 0.965090 0.000000 3.870941 2.843846 5.061204 4.194877 4.017157 3.633150 1.816112 6.890424 3.854250 5.952577 6.263690 2.802132 3.167719 5.473590 3.094610 6.627327 5.734966 2.770992 3.062689 4.669412 5.211631 0.000000 3.985266 3.169738 5.198890 4.455692 3.774208 3.304082 2.278163 6.409454 3.979331 5.802167 6.030371 1.838047 2.293409 5.460274 2.245275 6.272604 5.411371 3.120861 3.483993 4.667268 5.211342 0.981683 0.000000 3.086896 1.919694 4.180033 3.581018 3.424899 3.253563 2.104104 6.454542 2.951074 5.680641 5.906817 3.072993 3.161937 5.109231 3.317937 6.126318 5.189208 2.922447 2.897564 3.816618 4.314898 0.968542 1.531687 0.000000 3.667027 3.619106 4.134100 4.922130 2.769556 3.063792 5.190716 4.336219 3.056431 5.825848 5.438751 2.845042 1.887199 5.649595 3.128946 4.512965 3.711718 5.640457 5.491550 2.941538 3.210324 4.271093 3.666815 3.834689 0.000000 3.664868 3.391521 3.929914 5.025036 3.116017 3.580539 5.396097 4.971915 2.355392 6.371509 5.999064 3.452888 2.529593 6.068303 3.848774 5.039329 4.182201 5.918235 5.686372 2.086036 2.508288 4.312472 3.872312 3.744244 0.970382 0.000000 2.801159 3.030590 3.329129 4.027794 1.804711 2.211429 4.711952 3.640912 2.856278 4.916661 4.528077 2.942985 2.139085 4.704923 2.953053 3.678007 2.812768 5.030615 4.781998 2.908419 2.956831 4.101469 3.596789 3.574200 0.979475 1.512615 0.000000 3.576411 4.038888 4.848956 3.450466 2.780231 1.803497 3.006177 4.172356 5.391824 2.838319 3.160523 2.944901 3.331643 2.942778 2.033403 4.002861 3.513877 2.748012 2.965124 5.970672 5.988202 3.784639 3.360270 3.850235 4.302300 4.971759 3.671571 0.000000 3.530844 3.779633 4.890546 3.168425 3.118805 2.199410 2.146159 4.979251 5.353471 3.121291 3.647490 3.198297 3.698863 2.997721 2.438659 4.677592 4.115243 1.787562 2.148909 6.057969 6.130970 3.270931 3.064482 3.411286 4.766800 5.305139 4.137975 0.985513 0.000000 3.680912 4.437104 4.832087 3.334410 2.917008 2.063100 3.623250 3.765720 5.850212 1.935881 2.335731 3.864099 4.145429 2.238549 2.937277 3.504239 3.202299 3.136287 3.179817 6.400458 6.276509 4.613000 4.275001 4.577198 4.848750 5.519076 4.104638 0.976797 1.547639 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:.0391,-.8505,-1.0332;-1.1864,-.1569,-1.3999;-.1071,-2.19,-1.4065;1.0932,-.2215,-1.7722;.2838,-.7619,.3857;.6038,.1319,.6379;-.2106,2.7919,-1.1864;2.2056,-2.2038,2.3868;-2.6377,-1.2977,-.8647;3.4942,.0319,.0928;3.3249,-.7851,.5991;-1.3427,1.9146,2.1094;-1.6514,.9914,2.2085;2.9483,-.0782,-.6995;-.3765,1.8544,2.0449;2.3595,-2.1919,1.438;1.5279,-1.8308,1.0514;.7522,2.714,-1.3711;.8417,1.8589,-1.8158;-3.0058,-2.0575,-.3861;-2.3177,-2.7207,-.5203;-1.8928,2.4732,-.5809;-1.8014,2.384,.3925;-1.8885,1.5565,-.8935;-1.9095,-.8731,2.0732;-2.5898,-1.245,1.4896;-1.1048,-.9592,1.5215;1.4098,1.6809,1.089;1.2549,2.1995,.2654;2.2896,1.2782,.9551; 0.4840185 0.4444144 0.3694574 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= 1.36D-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 -1012.49736770914 -1012.49736771 1 1.009388371968e+03 -4.596609471382e+03 1.484926895107e+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. PT6333.600S Tue Aug 1 23:02:58 2023 -24.53546 -24.53421 -24.52554 -19.02601 -19.02258 -19.01591 -19.01431 -19.00905 -19.00685 -19.00492 -19.00321 -19.00247 -6.74366 -1.08466 -1.04319 -1.04040 -0.92124 -0.91375 -0.91212 -0.90386 -0.90090 -0.89808 -0.89092 -0.88637 -0.88044 -0.46376 -0.44036 -0.43103 -0.42802 -0.42415 -0.41955 -0.41735 -0.41608 -0.40880 -0.40510 -0.38614 -0.38028 -0.33556 -0.32006 -0.31384 -0.30699 -0.30434 -0.30078 -0.29518 -0.28903 -0.28510 -0.27935 -0.27215 -0.26647 -0.26328 -0.25922 -0.24739 -0.22633 -0.21872 -0.21513 -0.21163 -0.20925 -0.20455 -0.20338 -0.19859 -0.19404 0.09217 0.11456 0.12164 0.13222 0.16043 0.17753 0.18188 0.18663 0.19047 0.21789 0.22348 0.22599 0.22943 0.23897 0.23977 0.24173 0.24791 0.25858 0.25967 0.26630 0.26786 0.27771 0.28761 0.29203 0.29638 0.30160 0.30382 0.30688 0.30998 0.31822 0.32122 0.32589 0.33164 0.33655 0.34126 0.34571 0.34713 0.35518 0.35897 0.36086 0.36376 0.36461 0.37144 0.37756 0.38264 0.38297 0.39045 0.40120 0.40451 0.40705 0.41713 0.42493 0.42853 0.43488 0.43789 0.45679 0.45999 0.47840 0.48357 0.49705 0.50680 0.52403 0.53199 0.54619 0.55855 0.57029 0.58179 0.59280 0.59780 0.60932 0.61912 0.63191 0.63612 0.64352 0.64998 0.65319 0.66395 0.66708 0.67815 0.68525 0.69693 0.70526 0.71267 0.72245 0.72696 0.74167 0.75340 0.75842 0.76978 0.77702 0.79419 0.80645 0.84212 0.90708 1.05489 1.06099 1.06793 1.06965 1.07971 1.09312 1.09609 1.10308 1.10464 1.11654 1.12249 1.12449 1.12751 1.13890 1.14417 1.15283 1.16001 1.16585 1.17354 1.17834 1.18622 1.19610 1.21839 1.22210 1.23169 1.24207 1.25664 1.31403 1.33564 1.35228 1.36347 1.36816 1.37430 1.38107 1.39486 1.41216 1.42819 1.43539 1.44445 1.45461 1.46407 1.46578 1.48660 1.49119 1.50483 1.50976 1.51644 1.52389 1.52987 1.53342 1.54433 1.55505 1.55921 1.56737 1.58324 1.59153 1.60192 1.60977 1.61517 1.63100 1.63315 1.64251 1.65676 1.67560 1.69600 1.70215 1.72305 1.73167 1.74265 1.76259 1.77257 1.78916 1.79507 1.80594 1.83296 1.85071 1.86649 1.86905 1.87319 1.89306 1.92295 1.94217 1.95196 1.98679 2.11302 2.14436 2.16541 2.19547 2.21809 2.22531 2.25283 2.28104 2.29067 2.31639 2.33538 2.34327 2.37241 2.38202 2.40348 2.41085 2.43336 2.46648 2.47916 2.50577 2.53098 2.54403 2.58754 2.59923 2.61458 2.71552 2.72415 2.76643 2.77787 2.78205 2.80120 2.80878 2.83369 2.84099 2.86129 2.87092 2.89932 2.90950 2.92816 3.02375 3.17989 3.20454 3.20735 3.21538 3.22087 3.22748 3.23392 3.23853 3.24643 3.24882 3.25534 3.26655 3.28239 3.28561 3.29873 3.30127 3.32792 3.33421 3.36351 3.41835 3.43249 3.44718 3.45742 3.45933 3.47319 3.47807 3.48656 3.65197 3.79363 3.81252 3.81739 3.82402 3.83471 3.84437 3.86391 3.88403 3.90212 3.92266 3.93314 3.93907 3.96307 3.96668 3.98989 4.00278 4.00620 4.01125 4.01980 4.02918 4.03699 4.04982 4.06156 4.07746 4.08607 4.09808 4.20350 4.33298 4.34788 4.47836 4.76747 4.77914 5.11758 5.12953 5.13868 5.14840 5.15144 5.16684 5.17168 5.21043 5.36699 5.44751 5.47488 5.48823 5.50578 5.52529 5.53465 5.54840 5.56404 5.59131 5.70390 5.74103 5.75233 5.76639 5.76800 5.78879 5.80091 5.81539 5.85991 6.47034 6.49481 6.50797 6.53195 6.56030 6.57734 6.65016 6.75066 6.76162 14.68472 49.98322 49.99540 50.01789 50.02670 50.03103 50.04459 50.05169 50.06510 50.11219 66.96208 66.96715 66.98877 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 0.971500 -0.486966 -0.396448 -0.434415 -0.980389 0.435636 0.369690 0.245604 0.284234 -0.603361 0.351770 -0.678299 0.366244 0.273271 0.314047 -0.627597 0.357365 -0.661248 0.275120 -0.571465 0.260043 -0.649717 0.381485 0.262371 -0.682846 0.336672 0.327842 -0.812626 0.403035 0.369445 -1.00000 0.9363 -2.2187 0.6506 2.4945 -118.1803 -114.6167 -98.5894 1.5834 6.3601 -3.4404 -7.7182 -4.1545 11.8727 1.5834 6.3601 -3.4404 -16.7540 -47.6184 -17.1658 7.4480 4.1612 -6.5033 28.6535 -20.6661 8.3114 1.5115 -2222.2436 -1735.7166 -1018.6833 -47.6833 -18.0556 70.0610 37.9379 101.4327 -49.8840 -704.0576 -470.9634 -486.3004 0.2057 14.6911 -18.2890 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF48 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4973677 RMSD=4.401e-09 Dipole=-0.9585412,0.2093473,0.0234286 Quadrupole=-3.2515842,8.8644441,-5.6128599,-3.7254201,3.2515893,-2.3878753 PG=C01 [X(B1F3H17O9)] 0 -0.7007640779 -1.0305082472 0.2629427833 0 0.3345850589 -1.7002206146 -0.5097090911 0 -1.9118962658 -1.6740611534 -0.0088387437 0 -0.3348363995 -1.1807170744 1.6400212348 0 -0.7970113804 0.3641550379 -0.0929801893 0 -0.0512547002 0.8810897453 0.283108944 0 2.866411419 -0.5851178812 0.9184839025 0 -2.8728510681 2.6395909659 0.4453912301 0 -0.3937984446 -1.9813787148 -2.2659692984 0 -0.9115789374 1.4702726478 3.0352241116 0 -1.6862503311 1.7119078852 2.4930295354 0 2.0817342878 1.804329596 -1.6482910754 0 1.2767562503 1.6042935044 -2.1673578173 0 -0.8014162517 0.5243103652 2.8598265955 0 1.7591142531 2.1028746891 -0.7832951276 0 -2.8291783848 1.8412867897 0.9790534944 0 -2.2204250346 1.2417043331 0.4878116104 0 2.5374475155 -0.4000303254 1.8265184777 0 1.7295673291 -0.9280511097 1.9002024047 0 -1.0558874241 -1.8299411381 -2.9590856134 0 -1.8722241528 -1.8128981239 -2.4445939926 0 2.9836347797 -0.7372510812 -0.8874442756 0 2.7954332669 0.1623556694 -1.2323926625 0 2.1301174907 -1.189644822 -0.9575951726 0 -0.4244611345 1.0356929715 -2.7539352166 0 -0.5437280038 0.1786549513 -3.1931416045 0 -0.6879023476 0.8266858753 -1.8339972876 0 1.1697569492 1.8856228095 1.1506609036 0 1.7746588072 1.1774634925 1.4729026092 0 0.5490793314 2.0245099573 1.8920126954 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:-.7008,-1.0305,.2629;.3346,-1.7002,-.5097;-1.9119,-1.6741,-.0088;-.3348,-1.1807,1.64;-.797,.3642,-.093;-.0513,.8811,.2831;2.8664,-.5851,.9185;-2.8729,2.6396,.4454;-.3938,-1.9814,-2.266;-.9116,1.4703,3.0352;-1.6863,1.7119,2.493;2.0817,1.8043,-1.6483;1.2768,1.6043,-2.1674;-.8014,.5243,2.8598;1.7591,2.1029,-.7833;-2.8292,1.8413,.9791;-2.2204,1.2417,.4878;2.5374,-.4,1.8265;1.7296,-.9281,1.9002;-1.0559,-1.8299,-2.9591;-1.8722,-1.8129,-2.4446;2.9836,-.7373,-.8874;2.7954,.1624,-1.2324;2.1301,-1.1896,-.9576;-.4245,1.0357,-2.7539;-.5437,.1787,-3.1931;-.6879,.8267,-1.834;1.1698,1.8856,1.1507;1.7747,1.1775,1.4729;.5491,2.0245,1.892; 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/ CONF48 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 1089.8320530798 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) -0.0352164816 0.000000 1.455147 0.000000 1.398165 2.301789 0.000000 1.432763 2.310703 2.334362 0.000000 1.442578 2.390778 2.324731 2.367178 0.000000 2.019028 2.727746 3.174274 2.484487 0.982251 0.000000 3.654155 3.113412 4.987780 3.335167 3.917250 3.326596 0.000000 4.268592 5.480313 4.442674 4.739558 3.126750 3.328674 6.600129 0.000000 2.719150 1.921989 2.737463 3.987643 3.222730 3.848228 4.766472 5.903434 0.000000 3.739504 4.916452 4.489297 3.050733 3.319983 2.943031 4.793582 3.452699 6.347019 0.000000 3.669512 4.974217 4.216046 3.304727 3.048710 2.871797 5.336876 2.541936 6.161077 0.975950 0.000000 4.408108 4.078084 5.544014 5.056018 3.574951 3.021973 3.593537 5.443260 4.565236 5.568378 5.599713 0.000000 4.093791 3.815141 5.057106 4.984942 3.184572 2.879483 4.104016 5.011740 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2.997721 2.438659 4.677592 4.115243 1.787562 2.148909 6.057969 6.130970 3.270931 3.064482 3.411286 4.766800 5.305139 4.137975 0.985513 0.000000 3.680912 4.437104 4.832087 3.334410 2.917008 2.063100 3.623250 3.765720 5.850212 1.935881 2.335731 3.864099 4.145429 2.238549 2.937277 3.504239 3.202299 3.136287 3.179817 6.400458 6.276509 4.613000 4.275001 4.577198 4.848750 5.519076 4.104638 0.976797 1.547639 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:.0391,-.8505,-1.0332;-1.1864,-.1569,-1.3999;-.1071,-2.19,-1.4065;1.0932,-.2215,-1.7722;.2838,-.7619,.3857;.6038,.1319,.6379;-.2106,2.7919,-1.1864;2.2056,-2.2038,2.3868;-2.6377,-1.2977,-.8647;3.4942,.0319,.0928;3.3249,-.7851,.5991;-1.3427,1.9146,2.1094;-1.6514,.9914,2.2085;2.9483,-.0782,-.6995;-.3765,1.8544,2.0449;2.3595,-2.1919,1.438;1.5279,-1.8308,1.0514;.7522,2.714,-1.3711;.8417,1.8589,-1.8158;-3.0058,-2.0575,-.3861;-2.3177,-2.7207,-.5203;-1.8928,2.4732,-.5809;-1.8014,2.384,.3925;-1.8885,1.5565,-.8935;-1.9095,-.8731,2.0732;-2.5898,-1.245,1.4896;-1.1048,-.9592,1.5215;1.4098,1.6809,1.089;1.2549,2.1995,.2654;2.2896,1.2782,.9551; 0.4840185 0.4444144 0.3694574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 2.59D-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 -1012.50404484668 -1012.54741099190 -0.043366145227 -1012.54766856923 -0.000257577324 -1012.54809732079 -0.000428751561 -1012.54812903564 -0.000031714854 -1012.54813025826 -0.000001222613 -1012.54813040389 -0.000000145633 -1012.54813042103 -0.000000017136 -1012.54813042113 -0.000000000105 -1012.54813042131 -0.000000000180 -1012.54813042 10 1.009229345209e+03 -4.597021622589e+03 1.485447310360e+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. 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5.40503 5.41250 5.41845 5.42786 5.43611 5.43835 5.44817 5.45302 5.46167 5.47593 5.48872 5.51312 5.52609 5.53463 5.54323 5.54554 5.55455 5.56749 5.57047 5.57752 5.58594 5.60517 5.62475 5.65955 5.66944 5.69258 5.69984 5.70530 5.71235 5.72357 5.72552 5.72828 5.73906 5.75048 5.75418 5.77754 5.79114 5.79601 5.80673 5.81567 5.82606 5.86532 5.88102 5.89718 5.90323 5.93493 5.95452 5.97075 5.98812 5.99395 6.01169 6.04406 6.10834 6.23839 6.57348 6.63375 6.64761 6.69997 6.70964 6.73447 6.76881 6.77253 6.78120 6.78596 6.81211 6.84568 6.85406 6.86351 6.90720 6.98320 6.98581 7.02296 7.05740 7.08020 7.08529 7.09354 7.10260 7.11360 7.12645 7.13175 7.15063 7.15271 7.15438 7.16430 7.18413 7.19132 7.20900 7.21844 7.23033 7.25339 7.26298 7.27829 7.37391 7.45353 7.48279 7.53399 7.55758 7.57054 7.78499 8.15573 8.19418 14.45968 14.46644 14.47074 14.47440 14.48610 14.49275 14.49617 14.49748 14.50064 14.50563 14.51336 14.51811 14.52279 14.52744 14.53640 14.54612 14.55217 14.55915 14.56694 14.58260 14.58729 14.59632 14.62318 14.63633 14.64807 14.65670 14.75532 14.76001 14.77503 14.79411 14.80054 14.81173 14.81261 14.81864 14.83003 14.84195 15.10367 15.17896 15.19245 15.19784 15.20762 15.21392 15.22105 15.22873 15.23221 16.15062 19.45826 19.49653 19.49884 19.50283 19.53079 19.53369 19.54208 19.56150 19.58381 19.60260 19.62188 19.68481 19.71677 19.74072 19.78717 50.11511 50.13245 50.14321 50.15495 50.16827 50.17480 50.17702 50.19647 50.34019 67.12667 67.18490 67.20284 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 1.236030 -0.569352 -0.459343 -0.440917 -1.051140 0.469424 0.369033 0.218769 0.314317 -0.644880 0.366147 -0.645262 0.367897 0.276009 0.275185 -0.729712 0.477471 -0.664885 0.265695 -0.602081 0.264087 -0.704178 0.377147 0.311987 -0.775458 0.302119 0.450771 -0.790485 0.396117 0.339486 -1.00000 0.9206 -1.9495 0.6894 2.2635 -116.2136 -112.8536 -97.8895 1.4410 5.9771 -3.3699 -7.2280 -3.8680 11.0961 1.4410 5.9771 -3.3699 -16.2522 -43.4898 -16.1841 7.2037 4.1458 -5.5897 27.3407 -19.2782 8.1637 1.3068 -2186.1866 -1713.0357 -1013.2499 -43.0973 -16.9193 63.6587 35.6923 96.0286 -47.3568 -690.5387 -467.5725 -482.0739 -1.5732 12.9294 -18.5172 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF48 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5481304 RMSD=4.168e-09 Dipole=-0.8566731,0.2405911,0.03524 Quadrupole=-2.9956893,8.2573777,-5.2616884,-3.5924941,3.0703568,-2.2406345 PG=C01 [X(B1F3H17O9)] 0 -0.7007640779 -1.0305082472 0.2629427833 0 0.3345850589 -1.7002206146 -0.5097090911 0 -1.9118962658 -1.6740611534 -0.0088387437 0 -0.3348363995 -1.1807170744 1.6400212348 0 -0.7970113804 0.3641550379 -0.0929801893 0 -0.0512547002 0.8810897453 0.283108944 0 2.866411419 -0.5851178812 0.9184839025 0 -2.8728510681 2.6395909659 0.4453912301 0 -0.3937984446 -1.9813787148 -2.2659692984 0 -0.9115789374 1.4702726478 3.0352241116 0 -1.6862503311 1.7119078852 2.4930295354 0 2.0817342878 1.804329596 -1.6482910754 0 1.2767562503 1.6042935044 -2.1673578173 0 -0.8014162517 0.5243103652 2.8598265955 0 1.7591142531 2.1028746891 -0.7832951276 0 -2.8291783848 1.8412867897 0.9790534944 0 -2.2204250346 1.2417043331 0.4878116104 0 2.5374475155 -0.4000303254 1.8265184777 0 1.7295673291 -0.9280511097 1.9002024047 0 -1.0558874241 -1.8299411381 -2.9590856134 0 -1.8722241528 -1.8128981239 -2.4445939926 0 2.9836347797 -0.7372510812 -0.8874442756 0 2.7954332669 0.1623556694 -1.2323926625 0 2.1301174907 -1.189644822 -0.9575951726 0 -0.4244611345 1.0356929715 -2.7539352166 0 -0.5437280038 0.1786549513 -3.1931416045 0 -0.6879023476 0.8266858753 -1.8339972876 0 1.1697569492 1.8856228095 1.1506609036 0 1.7746588072 1.1774634925 1.4729026092 0 0.5490793314 2.0245099573 1.8920126954