Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF30 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:.5274,-.697,1.0304;1.1682,.3445,1.7064;1.3749,-1.1292,-.0357;.384,-1.8031,1.9076;-.7501,-.2391,.5381;-1.2957,-.9738,.1753;.0645,-3.4277,1.0788;-1.0446,2.9897,-.8989;2.051,2.2202,-.7901;-.3471,-1.3624,-2.8256;-.5319,-.4097,-2.713;1.5324,3.1415,.6186;1.4154,2.3928,1.2128;.4331,-1.4843,-2.2773;.6183,3.4153,.3901;-1.0925,3.5806,-.133;-1.5759,3.0547,.5316;-.0482,-4.0834,.3737;.6592,-3.855,-.2336;2.1526,1.5728,-1.5242;2.2713,.7305,-1.0745;-2.3433,1.7242,1.5678;-1.7233,.9943,1.3567;-3.1644,1.4599,1.15;-.5527,1.2549,-1.8596;.4139,1.4334,-1.8856;-.6651,.8039,-1.0004;-2.0332,-2.2813,-.7556;-1.5314,-3.036,-.4102;-1.585,-2.0531,-1.5909; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229294/Gau-2030.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229294/" 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/ CONF30 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 4 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.3972 1.4288 1.419 1.4437 1.8515 0.9844 1.7716 1.8606 1.7664 0.9694 0.9686 1.7613 0.9841 0.977 0.9614 1.8799 1.8707 0.963 0.9812 1.7967 0.9757 1.8528 0.9599 1.9777 0.9621 1.7813 0.9807 0.9584 0.9833 0.9769 0.97 0.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 4 11 11 14 10 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 5 11 11 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 7 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 29 30 3 4 5 4 5 5 7 6 23 27 23 27 27 18 14 30 30 25 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 22 26 27 27 29 30 30 28 28 108.3274 109.1676 109.534 106.5832 111.4934 111.6291 115.1303 112.2963 123.3247 114.7924 112.673 97.9843 90.9696 159.9039 102.2008 99.0903 96.5039 157.284 97.0443 103.5347 104.3304 97.2938 103.5501 102.937 102.3293 90.9895 100.1276 103.8836 95.8623 98.4419 98.7578 108.0068 104.0356 164.7831 97.9601 89.5216 102.7175 99.9212 94.9515 104.4385 160.2631 162.0556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 16 20 5 5 12 12 16 20 5 6 9 15 17 26 27 6 9 15 17 26 27 28 20 16 22 25 25 28 20 16 22 25 25 7 1 1 2 1 9 7 1 1 2 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.4418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.0541 169.6705 171.589 165.8786 179.2817 192.4208 173.0929 184.6999 190.7753 176.9047 172.2364 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 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 23 23 27 27 1 6 27 4 4 9 9 13 13 13 13 15 15 14 30 11 14 10 10 8 8 15 15 7 19 9 9 21 21 17 24 6 30 6 29 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 12 12 12 12 12 12 12 12 10 10 10 10 11 11 16 16 16 16 18 18 20 20 20 20 22 22 28 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 7 25 25 25 25 25 25 28 28 28 28 28 28 23 23 23 18 18 16 16 16 16 20 20 20 20 11 11 30 30 25 25 22 22 22 22 29 29 25 25 25 25 23 23 29 29 30 30 7 7 7 6 23 27 6 23 27 6 23 27 18 11 26 11 26 11 26 29 30 29 30 29 30 22 22 22 19 29 8 17 8 17 21 26 21 26 25 25 28 28 26 27 23 24 23 24 28 28 11 27 11 27 5 5 18 18 10 10 -161.3584 -44.5593 77.401 -171.2929 -31.0992 77.9275 68.82 -150.9863 -41.9596 -50.2653 89.9284 -161.0449 5.9849 83.4773 -13.7453 -34.4191 -131.6416 -147.7849 114.9926 17.578 -87.2308 -132.137 123.0542 135.2212 30.4123 151.12 -68.8164 30.2527 41.0269 -59.564 8.3328 113.06 -90.4176 14.3096 -11.4377 86.9535 -116.8182 -18.427 -27.9951 70.7454 -69.2459 34.2663 68.5695 -34.2057 48.0323 -58.2411 -50.5068 -156.7802 48.5623 -54.1483 -158.3332 -68.3085 -54.0745 35.9502 -59.1758 51.9805 -28.5471 69.2413 22.8301 -78.7587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 401 A 388 A 604 401 1075.2805118839 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= 1.41D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 29 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00318 0.00416 0.00460 0.00479 0.00529 0.00756 0.00853 0.01048 0.01158 0.01248 0.01476 0.01572 0.01863 0.02257 0.02355 0.02688 0.03062 0.03312 0.03575 0.03607 0.04103 0.04338 0.04472 0.04965 0.05249 0.05441 0.05486 0.05711 0.05976 0.06205 0.06364 0.06419 0.06504 0.06822 0.06975 0.07087 0.07262 0.07495 0.07824 0.07955 0.08109 0.08694 0.08917 0.09275 0.09455 0.09564 0.09905 0.10243 0.10599 0.11111 0.12593 0.13280 0.13468 0.14961 0.16189 0.16758 0.19360 0.20325 0.20801 0.24877 0.26209 0.36566 0.39294 0.43113 0.44666 0.45838 0.46754 0.48856 0.49776 0.50144 0.50820 0.51349 0.51925 0.52090 0.52263 0.53328 0.54406 0.55016 0.55274 0.55551 0.55887 0.64824 0.81928 -4.51475098e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.65601 2.75311 2.69804 2.71890 3.36435 1.85888 3.32345 3.53605 3.40854 1.84426 1.84097 3.44487 1.85737 1.84486 1.83217 3.56078 3.71259 1.83023 1.85379 3.49836 1.84508 3.54706 1.81844 3.67657 1.82883 3.43301 1.86251 1.81619 1.85907 1.85049 1.84022 1.84866 1.88470 1.91265 1.91943 1.85116 1.93294 1.96044 2.05725 1.95389 2.15018 1.92426 2.00613 1.76271 1.57927 2.91595 1.77892 1.79996 1.66625 2.63062 1.64993 1.81349 1.82012 1.72937 1.80539 1.79112 1.81283 1.61696 1.88628 1.81846 1.69511 1.69424 1.75027 2.08647 1.82850 2.93981 1.65451 1.50174 1.80007 1.78177 1.62300 1.81569 2.76647 2.77152 3.11523 2.89319 2.92873 2.90228 2.87286 3.10655 3.37213 2.98189 3.23959 3.28805 3.10038 3.02169 -2.83730 -0.80699 1.30691 -2.97302 -0.46311 1.36263 1.22838 -2.54489 -0.71915 -0.83789 1.67202 -2.78543 -0.23105 1.42151 -0.21033 -0.62944 -2.26128 -2.65391 1.99743 0.38774 -1.42844 -2.27339 2.19362 2.36963 0.55345 2.34160 -1.44856 0.33822 1.28420 -0.62432 0.18777 2.01753 -1.48519 0.34457 -0.18653 1.50471 -2.01340 -0.32216 -0.43012 1.29053 -1.36531 0.44319 1.23621 -0.55928 0.72741 -1.20418 -1.01682 -2.94841 0.65864 -1.18292 -2.73747 -1.23211 -0.91337 0.59198 -0.76301 1.40956 -0.50208 1.17745 0.42416 -1.37790 -0.00000 0.00001 0.00011 0.00005 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00004 0.00004 0.00005 -0.00002 -0.00002 0.00004 0.00005 -0.00003 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00005 0.00002 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00023 -0.00001 -0.00019 0.00042 0.00044 0.00004 -0.00025 -0.00154 -0.00055 -0.00003 0.00003 -0.00043 0.00004 0.00001 0.00004 -0.00093 0.00014 0.00002 0.00006 -0.00059 0.00000 -0.00024 0.00000 -0.00033 -0.00002 0.00071 0.00007 0.00002 -0.00007 0.00012 0.00001 0.00008 0.00009 0.00026 -0.00004 0.00009 -0.00023 -0.00016 0.00017 -0.00017 -0.00015 0.00069 -0.00017 0.00057 -0.00044 -0.00071 -0.00001 -0.00066 0.00014 0.00039 -0.00061 -0.00022 -0.00002 0.00015 -0.00008 0.00027 0.00009 0.00044 0.00123 0.00015 0.00026 0.00074 0.00035 -0.00024 0.00004 0.00021 0.00010 0.00001 -0.00004 0.00042 0.00025 0.00009 -0.00039 -0.00049 0.00019 0.00071 0.00024 -0.00072 -0.00049 0.00028 0.00031 -0.00020 -0.00029 0.00002 -0.00039 -0.00062 0.00055 0.00083 0.00052 0.00045 -0.00041 -0.00054 0.00050 -0.00036 -0.00049 0.00065 -0.00021 -0.00034 -0.00336 0.00018 0.00016 -0.00005 -0.00008 0.00012 0.00009 -0.00052 -0.00065 0.00009 -0.00004 0.00039 0.00025 0.00000 -0.00088 -0.00048 0.00390 0.00249 -0.00043 -0.00041 0.00020 0.00022 -0.00068 0.00011 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0.00014 -0.00000 0.00003 0.00017 -0.00053 0.00002 0.00002 0.00004 0.00003 -0.00008 -0.00009 -0.00015 -0.00013 -0.00005 -0.00004 -0.00013 -0.00011 0.00021 0.00023 0.00008 0.00025 0.00032 -0.00003 -0.00005 -0.00028 -0.00030 0.00011 0.00000 0.00005 -0.00006 0.00015 -0.00014 -0.00021 -0.00026 -0.00007 -0.00007 -0.00029 -0.00014 0.00001 0.00017 0.00013 0.00012 0.00004 0.00001 -0.00003 -0.00005 -0.00020 -0.00032 0.00005 0.00003 0.00021 0.00024 -0.00017 -0.00003 0.00006 0.00033 -0.00004 0.00004 -0.00003 -0.00107 -0.00038 0.00003 0.00005 -0.00038 0.00006 0.00006 0.00008 -0.00078 -0.00023 0.00005 0.00011 -0.00091 0.00003 -0.00026 0.00002 -0.00008 0.00002 0.00054 0.00006 0.00003 -0.00004 0.00007 0.00002 0.00011 0.00017 0.00017 -0.00003 0.00002 -0.00020 -0.00011 0.00012 -0.00014 -0.00029 0.00077 -0.00007 0.00037 -0.00032 -0.00081 -0.00001 -0.00045 -0.00019 0.00031 -0.00040 -0.00016 -0.00001 -0.00018 -0.00001 0.00015 0.00007 0.00059 0.00113 0.00009 0.00021 0.00065 0.00006 -0.00023 0.00003 0.00026 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1.95375 2.14990 1.92502 2.00606 1.76308 1.57894 2.91514 1.77892 1.79950 1.66606 2.63094 1.64953 1.81333 1.82011 1.72919 1.80538 1.79127 1.81289 1.61754 1.88741 1.81855 1.69532 1.69489 1.75033 2.08624 1.82853 2.94008 1.65457 1.50171 1.80003 1.78217 1.62324 1.81576 2.76604 2.77093 3.11531 2.89392 2.92898 2.90196 2.87274 3.10642 3.37238 2.98157 3.23916 3.28804 3.10012 3.02108 -2.83657 -0.80597 1.30764 -2.97249 -0.46341 1.36234 1.22885 -2.54525 -0.71950 -0.83724 1.67184 -2.78559 -0.23494 1.42172 -0.21016 -0.62946 -2.26133 -2.65388 1.99744 0.38707 -1.42923 -2.27335 2.19354 2.36989 0.55360 2.34182 -1.44921 0.33782 1.28835 -0.62151 0.18731 2.01707 -1.48527 0.34450 -0.18710 1.50483 -2.01392 -0.32199 -0.42839 1.29195 -1.36577 0.44261 1.23486 -0.56059 0.72702 -1.20454 -1.01701 -2.94857 0.65888 -1.18312 -2.73686 -1.23153 -0.91259 0.59273 -0.76265 1.40970 -0.50196 1.17795 0.42459 -1.37795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.001384 0.000434 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.217563e-07 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 4 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.4055 1.4569 1.4277 1.4388 1.7803 0.9837 1.7587 1.8712 1.8037 0.9759 0.9742 1.8229 0.9829 0.9763 0.9695 1.8843 1.9646 0.9685 0.981 1.8513 0.9764 1.877 0.9623 1.9456 0.9678 1.8167 0.9856 0.9611 0.9838 0.9792 0.9738 0.9783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 4 11 11 14 10 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 5 11 11 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 7 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 29 30 3 4 5 4 5 5 7 6 23 27 23 27 27 18 14 30 30 25 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 22 26 27 27 29 30 30 28 28 107.9854 109.5867 109.9752 106.0638 110.7496 112.3251 117.8718 111.9498 123.1963 110.2517 114.943 100.9961 90.4853 167.0717 101.9249 103.13 95.4691 150.7235 94.5342 103.9051 104.2852 99.0857 103.441 102.6237 103.8674 92.6448 108.0759 104.1899 97.1227 97.0726 100.2829 119.5458 104.7654 168.439 94.7963 86.0431 103.1363 102.0881 92.9909 104.0312 158.5072 158.7966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 12 12 16 20 5 5 12 12 16 20 6 9 15 17 26 27 6 9 15 17 26 28 20 16 22 25 25 28 20 16 22 25 7 1 1 2 1 9 7 1 1 2 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.4895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.7674 167.8041 166.2886 164.6025 177.9924 193.209 170.8499 185.6147 188.3914 177.6387 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 23 23 27 27 1 6 27 4 4 9 9 13 13 13 13 15 15 14 30 11 14 10 10 8 8 15 15 7 19 9 9 21 21 17 24 6 30 6 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 12 12 12 12 12 12 12 12 10 10 10 10 11 11 16 16 16 16 18 18 20 20 20 20 22 22 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 7 25 25 25 25 25 25 28 28 28 28 28 28 23 23 23 18 18 16 16 16 16 20 20 20 20 11 11 30 30 25 25 22 22 22 22 29 29 25 25 25 25 23 23 29 29 30 7 7 7 6 23 27 6 23 27 6 23 27 18 11 26 11 26 11 26 29 30 29 30 29 30 22 22 22 19 29 8 17 8 17 21 26 21 26 25 25 28 28 26 27 23 24 23 24 28 28 11 27 11 27 5 5 18 18 10 -162.5655 -46.2371 74.8807 -170.3415 -26.5344 78.0729 70.3813 -145.8116 -41.2043 -48.0075 95.7996 -159.5931 -13.2382 81.4465 -12.0511 -36.0643 -129.5619 -152.0581 114.4443 22.2156 -81.8437 -130.2558 125.6849 135.7698 31.7105 134.1636 -82.9963 19.3788 73.5793 -35.7706 10.7585 115.5962 -85.0952 19.7425 -10.6873 86.2138 -115.3594 -18.4582 -24.6439 73.9417 -78.2267 25.3931 70.8297 -32.0443 41.6776 -68.9942 -58.2596 -168.9314 37.7371 -67.7762 -156.8456 -70.595 -52.3325 33.9181 -43.717 80.7617 -28.7673 67.4629 24.3027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0342727821 0 0 0 0 0 0 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:.5275,-.697,1.0304;1.1682,.3445,1.7064;1.3749,-1.1292,-.0357;.384,-1.8031,1.9076;-.7501,-.2391,.5381;-1.2957,-.9738,.1753;.0646,-3.4277,1.0788;-1.0446,2.9897,-.8989;2.051,2.2202,-.7901;-.3471,-1.3624,-2.8256;-.5319,-.4097,-2.713;1.5324,3.1415,.6186;1.4154,2.3928,1.2128;.4331,-1.4843,-2.2773;.6183,3.4153,.3901;-1.0925,3.5806,-.133;-1.5759,3.0547,.5316;-.0482,-4.0834,.3737;.6592,-3.855,-.2336;2.1526,1.5728,-1.5242;2.2713,.7305,-1.0745;-2.3433,1.7242,1.5678;-1.7233,.9943,1.3567;-3.1644,1.4599,1.15;-.5527,1.2549,-1.8596;.4139,1.4334,-1.8856;-.6651,.8039,-1.0004;-2.0332,-2.2813,-.7556;-1.5314,-3.0361,-.4102;-1.585,-2.0531,-1.5909; 0.000000 1.397198 0.000000 1.428826 2.291113 0.000000 1.418993 2.295130 2.283071 0.000000 1.443694 2.320631 2.374318 2.368122 0.000000 2.032660 3.186343 2.683449 2.551500 0.984412 0.000000 2.770043 3.980071 2.870918 1.851512 3.335123 2.947556 0.000000 4.448042 4.322151 4.854287 5.734827 3.546339 4.114094 6.806133 0.000000 3.761064 3.245023 3.499231 5.122855 3.957107 4.725889 6.271939 3.191676 0.000000 4.009554 5.074318 3.286887 4.809557 3.569155 3.171127 4.436069 4.810337 4.767595 0.000000 3.900970 4.794768 3.364748 4.912222 3.262845 3.040291 4.882712 3.887083 4.157603 0.976984 0.000000 3.989180 3.023121 4.323363 5.237329 4.079794 5.012995 6.746865 2.994464 1.761278 5.973323 5.288841 0.000000 3.220063 2.121427 3.736957 4.376364 3.474461 4.445311 5.976699 3.296590 2.108412 5.789440 5.201760 0.962966 0.000000 3.401401 4.444588 2.457218 4.197279 3.298032 3.043747 3.895582 4.909154 4.307297 0.961405 1.508577 5.567088 5.308283 0.000000 4.162839 3.385984 4.626658 5.439637 3.905000 4.793074 6.899783 2.146629 2.207650 5.839488 5.057947 0.981186 1.535498 5.581687 0.000000 4.719717 4.355070 5.317886 5.943797 3.893277 4.569321 7.205760 0.968598 3.487761 5.677990 4.784701 2.765499 3.084157 5.707792 1.796654 0.000000 4.329914 4.031809 5.151126 5.416004 3.395718 4.053891 6.709052 1.527396 3.949435 5.682586 4.859970 3.110760 3.138547 5.703372 2.228179 0.975666 0.000000 3.497180 4.781381 3.304586 2.781931 3.911330 3.356396 0.969426 7.255382 6.745116 4.210536 4.822594 7.399813 6.692360 3.743626 7.528271 7.751409 7.301450 0.000000 3.404117 4.653841 2.825157 2.978361 3.956827 3.505721 1.502867 7.084813 6.257382 3.734128 4.408574 7.102075 6.457493 3.138107 7.297098 7.639804 7.302385 0.959906 0.000000 3.784039 3.593694 3.181335 5.128521 3.995193 4.611239 6.011618 3.552524 0.984131 4.069067 3.542545 2.727144 2.950831 3.587346 3.068156 4.061740 4.508241 6.359043 5.775469 0.000000 3.083756 3.016518 2.311090 4.344446 3.559449 4.146081 5.176575 4.016168 1.532511 3.781921 3.441308 3.037331 2.954264 3.119445 3.476411 4.508303 4.773097 5.536351 4.932833 0.962123 0.000000 3.793718 3.775375 4.953611 4.471676 2.730015 3.211809 5.707769 3.061487 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0.978271 1.538584 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:-.612,-.3991,-1.0555;.5083,-.5526,-1.8903;-.9462,1.0181,-1.0072;-1.7388,-1.0509,-1.6419;-.3159,-.8982,.2611;-1.1202,-.9465,.8254;-3.3576,-.6145,-1.043;2.8486,.015,1.5753;2.263,1.8452,-1.059;-1.5357,1.9808,1.682;-.6116,1.8402,1.9637;3.2016,.3317,-1.4482;2.4209,-.1763,-1.7137;-1.4698,1.8772,.7202;3.439,-.0313,-.5684;3.4778,-.6192,1.1866;2.9663,-1.4498,1.1449;-4.1319,-.2801,-.552;-4.1221,.6668,-.7229;1.5959,2.4722,-.7014;.7585,2.1689,-1.08;1.6138,-2.7261,.8901;.8832,-2.1469,.5703;1.2469,-3.1861,1.65;1.1746,1.079,1.6635;1.4016,1.6902,.9268;.7113,.3455,1.2094;-2.5783,-.6332,1.8399;-3.286,-.591,1.1722;-2.3367,.303,1.9888; 0.6201270 0.3469458 0.3427123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 388 RedAO= T EigKep= 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -8.04941144e-01 1.90478341e-01 1.80329087e-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 -0.004121475 0.001917300 0.001068561 0.003372309 0.009053662 0.002751495 0.003784639 -0.002076195 -0.010420119 -0.001803723 -0.007362537 0.004055948 -0.002736706 0.002286922 -0.002025014 0.001037620 0.000567315 0.001206333 0.001243655 0.003537848 0.004114576 -0.000653671 -0.002749530 -0.003702527 0.001199284 0.001534906 0.001063671 -0.002833867 -0.002601767 -0.001557515 -0.000432029 0.003696356 -0.000277036 0.002333896 0.002154744 -0.001749828 -0.000547774 -0.004746318 0.003773705 0.004158909 -0.000497766 0.002813642 -0.001677239 0.001540853 0.000657172 0.001648946 0.003376886 0.000571970 -0.001833864 -0.000984696 0.001919577 -0.003738141 -0.001730429 -0.001588749 0.003173329 0.000121180 -0.002059336 -0.000478355 0.001202867 -0.002818276 0.000886065 -0.004765406 0.002297366 0.000477456 0.005060862 0.001512612 0.002704300 -0.004339551 -0.001193343 -0.003473736 -0.001456651 -0.000565926 -0.001435030 0.001685683 -0.001607934 0.001057129 0.000559875 -0.001061672 -0.000209755 -0.002290074 0.003764085 -0.002687383 0.001146479 0.001045112 0.000936660 -0.003649499 0.000824084 0.000648549 -0.000193317 -0.002812632 0.010420119 0.002869063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49869120053 -1012.49869369957 -0.000002499039 -1012.49869366604 0.000000033529 -1012.49869375004 -0.000000083998 -1012.49869375066 -0.000000000617 -1012.49869375086 -0.000000000206 -1012.49869375086 -0.000000000002 -1012.49869375 7 1.009391296847e+03 -4.578544829475e+03 1.475937245986e+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) PT23477.900S Tue Aug 1 18:41:24 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.045695 -0.442543 -0.491068 -0.439465 -1.073436 0.497333 0.297103 0.328149 0.394434 -0.583093 0.354352 -0.694738 0.285989 0.246567 0.407388 -0.718368 0.394690 -0.564360 0.244790 -0.691208 0.274892 -0.645125 0.380168 0.240055 -0.837867 0.431391 0.383762 -0.789384 0.386071 0.377826 -1.00000 -24.53345 -24.53236 -24.52907 -19.03391 -19.02116 -19.01611 -19.00977 -19.00711 -19.00455 -19.00396 -19.00021 -18.99955 -6.74317 -1.08462 -1.04325 -1.04013 -0.92452 -0.91572 -0.91102 -0.90436 -0.89810 -0.89339 -0.89035 -0.88371 -0.87722 -0.46525 -0.44402 -0.43621 -0.42490 -0.41899 -0.41817 -0.41475 -0.41285 -0.40856 -0.40434 -0.38660 -0.38065 -0.32890 -0.32148 -0.31363 -0.30722 -0.29957 -0.29644 -0.29351 -0.29228 -0.28408 -0.28107 -0.27636 -0.26890 -0.26285 -0.25830 -0.24580 -0.22775 -0.21817 -0.21431 -0.20875 -0.20664 -0.20399 -0.20209 -0.19739 -0.19099 0.09024 0.11008 0.12768 0.13264 0.16238 0.17128 0.17840 0.18961 0.19546 0.21142 0.21906 0.22299 0.22976 0.23832 0.24195 0.24627 0.24884 0.25765 0.26512 0.26764 0.27304 0.27729 0.28246 0.28678 0.29005 0.29913 0.30764 0.31228 0.31783 0.32210 0.32495 0.32635 0.33266 0.34120 0.34258 0.34781 0.35085 0.35538 0.35944 0.36478 0.36803 0.36895 0.37485 0.38173 0.38346 0.38698 0.38933 0.39313 0.40184 0.40583 0.41578 0.43008 0.43382 0.44776 0.45602 0.46058 0.46651 0.47453 0.48807 0.49499 0.51812 0.53334 0.53900 0.55095 0.55857 0.57583 0.59744 0.60438 0.60475 0.61020 0.61855 0.63160 0.63726 0.63931 0.64934 0.65578 0.66017 0.66692 0.67471 0.69077 0.69282 0.70386 0.70878 0.71818 0.73115 0.73744 0.75842 0.76756 0.77788 0.78657 0.79082 0.81777 0.83587 0.90986 1.05023 1.06089 1.06799 1.07591 1.08153 1.08688 1.09055 1.10248 1.10720 1.11442 1.11851 1.13071 1.13739 1.13947 1.14477 1.15609 1.17146 1.17560 1.18012 1.18502 1.19781 1.20313 1.21206 1.21395 1.23303 1.24081 1.26462 1.29955 1.32636 1.34268 1.35236 1.35911 1.37015 1.38437 1.40826 1.41604 1.42423 1.43631 1.44608 1.45387 1.46390 1.47525 1.47890 1.48259 1.49392 1.49841 1.50687 1.51746 1.53100 1.53613 1.54767 1.55620 1.56556 1.56961 1.57251 1.58670 1.58982 1.60589 1.61063 1.62992 1.63683 1.65063 1.65978 1.66820 1.68281 1.69032 1.70275 1.71470 1.73788 1.75895 1.76378 1.77698 1.79169 1.80066 1.82010 1.84617 1.85282 1.87721 1.88149 1.89264 1.91678 1.92787 1.95775 1.96845 2.07956 2.12906 2.15207 2.18890 2.22392 2.24374 2.27046 2.30543 2.31091 2.31587 2.34713 2.36232 2.36528 2.39050 2.40034 2.43508 2.44715 2.48726 2.49766 2.52377 2.52702 2.56995 2.58227 2.62345 2.63299 2.72072 2.76325 2.77110 2.78239 2.80238 2.81965 2.83517 2.84164 2.84330 2.86036 2.86773 2.89991 2.90785 2.95371 3.00261 3.17452 3.20097 3.20746 3.21054 3.21701 3.23397 3.23453 3.24224 3.24534 3.24966 3.26030 3.26303 3.26750 3.27753 3.29373 3.29929 3.32464 3.33435 3.36509 3.41884 3.43423 3.44050 3.45632 3.45811 3.47756 3.47844 3.53069 3.65333 3.78674 3.79876 3.81195 3.82207 3.84870 3.85977 3.86275 3.90196 3.92356 3.93333 3.94524 3.95553 3.96666 3.96838 3.98740 4.01175 4.01826 4.02486 4.02889 4.02993 4.03598 4.04423 4.04878 4.05781 4.06884 4.10061 4.20668 4.32489 4.34716 4.48557 4.75822 4.79421 5.11045 5.11655 5.14639 5.15455 5.15829 5.17532 5.18467 5.28014 5.29854 5.45065 5.45950 5.48605 5.48750 5.51586 5.53638 5.55312 5.56847 5.59620 5.73271 5.75006 5.75641 5.76931 5.77914 5.79364 5.80504 5.81059 5.88079 6.46000 6.46273 6.52399 6.55368 6.57907 6.59263 6.64232 6.72471 6.82463 14.68261 49.98751 49.99889 50.00911 50.03047 50.03599 50.04189 50.05299 50.07693 50.10852 66.94786 66.96995 66.98170 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 1.042680 -0.442975 -0.506656 -0.420748 -1.045537 0.500233 0.302657 0.328967 0.378604 -0.597358 0.327141 -0.676478 0.281465 0.273893 0.391482 -0.703757 0.370530 -0.590792 0.244980 -0.689988 0.285254 -0.658100 0.384291 0.246622 -0.791066 0.408896 0.373090 -0.759639 0.383674 0.358634 -1.00000 -1.11380749e+00 -2.49247938e-01 1.60808771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8310 -0.6335 0.4087 2.9297 -130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599 -19.4824 10.6272 8.8552 -6.6544 6.0639 -6.2599 -47.4248 -38.2575 -13.8080 -16.6445 30.5421 -15.3889 0.6346 -9.8716 4.1152 13.3900 -3269.6666 -1144.7951 -1012.4602 -98.1195 21.2989 -7.1956 -57.0530 53.6855 -29.2337 -648.1699 -719.8238 -329.0766 12.1414 52.7734 -25.8417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4986938 2.939E-9 3.608E-5 10.5342057,-13.4310994,2.8968938,-8.4022889,-1.8298339,0.6528678 C01 [X(B1F3H17O9)] -0.362447 -1.0925086 0.0600697 0.000075787 0.000086298 -0.000002668 -0.000014724 -0.000002969 0.000010519 -0.000015271 -0.000010888 -0.000020100 -0.000051648 -0.000108268 0.000040591 -0.000031034 0.000000871 -0.000036984 0.000000802 -0.000001709 -0.000004609 0.000121604 0.000007489 0.000068525 0.000030357 -0.000027488 -0.000025524 -0.000001736 0.000023076 0.000040501 -0.000002839 -0.000032420 -0.000045977 -0.000031135 0.000049034 0.000006260 0.000052427 0.000016895 -0.000026338 -0.000005434 -0.000030658 0.000028591 0.000017349 -0.000011776 0.000059516 -0.000073003 0.000014761 -0.000037556 0.000008438 0.000044388 0.000032799 -0.000016541 -0.000010989 0.000014512 -0.000089952 0.000032410 -0.000034058 0.000028054 -0.000012904 -0.000003949 -0.000013372 0.000001366 -0.000042213 0.000018696 -0.000029228 0.000017321 -0.000015239 0.000007721 0.000033125 0.000043579 0.000024681 -0.000015187 -0.000024302 -0.000003242 -0.000011422 0.000009633 -0.000025357 -0.000010475 0.000010735 0.000010603 -0.000005572 -0.000029234 0.000006283 -0.000010979 0.000025946 0.000012603 0.000054727 -0.000025784 -0.000044958 -0.000000849 -0.000002158 0.000014375 -0.000072527 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:.4954,-.6339,.9124;1.1312,.4223,1.5875;1.318,-.9943,-.2348;.4619,-1.7877,1.7526;-.8184,-.2271,.4899;-1.3465,-.9845,.1508;.1496,-3.3651,.9883;-1.0381,3.0081,-.9458;2.1102,2.1826,-.7497;-.2159,-1.3972,-2.6823;-.455,-.4514,-2.7199;1.5371,3.1215,.704;1.3691,2.3341,1.2423;.4723,-1.4029,-1.9994;.6436,3.4334,.4459;-1.0855,3.6194,-.1887;-1.6091,3.1244,.4702;-.0804,-4.1067,.3971;.6444,-4.1307,-.2354;2.1745,1.5312,-1.4829;2.2181,.6741,-1.0357;-2.307,1.7847,1.5843;-1.7504,1.0193,1.309;-3.2121,1.4872,1.4581;-.5655,1.3228,-1.8833;.4057,1.4794,-1.8939;-.7042,.8423,-1.0414;-2.047,-2.3672,-.7716;-1.5534,-3.1247,-.4098;-1.5607,-2.1354,-1.5882; Gaussian 16 GINC-CIBELES2-169 LAMSABHI Optimization acidity/ CONF30 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:.4954,-.6339,.9124;1.1312,.4223,1.5875;1.318,-.9943,-.2348;.4619,-1.7877,1.7526;-.8184,-.2271,.4899;-1.3465,-.9845,.1508;.1496,-3.3651,.9883;-1.0381,3.0081,-.9458;2.1102,2.1826,-.7497;-.2159,-1.3972,-2.6823;-.455,-.4514,-2.7199;1.5371,3.1215,.704;1.3691,2.3341,1.2423;.4723,-1.4029,-1.9994;.6436,3.4334,.4459;-1.0855,3.6194,-.1887;-1.6091,3.1244,.4702;-.0804,-4.1067,.3971;.6444,-4.1307,-.2354;2.1745,1.5312,-1.4829;2.2181,.6741,-1.0357;-2.307,1.7847,1.5843;-1.7504,1.0193,1.309;-3.2121,1.4872,1.4581;-.5655,1.3228,-1.8833;.4057,1.4794,-1.8939;-.7042,.8423,-1.0414;-2.047,-2.3672,-.7716;-1.5534,-3.1247,-.4098;-1.5607,-2.1354,-1.5882; Optimization acidity/ CONF30 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/CONF30/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 4 5 5 5 6 7 8 9 9 10 10 10 11 12 12 15 16 17 18 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 23 27 28 18 16 12 20 11 14 30 25 13 15 16 17 22 19 29 21 26 23 24 26 27 29 30 1.4055 1.4569 1.4277 1.4388 1.7803 0.9837 1.7587 1.8712 1.8037 0.9759 0.9742 1.8229 0.9829 0.9763 0.9695 1.8843 1.9646 0.9685 0.981 1.8513 0.9764 1.877 0.9623 1.9456 0.9678 1.8167 0.9856 0.9611 0.9838 0.9792 0.9738 0.9783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 4 11 11 14 10 9 9 13 8 8 15 7 7 19 9 9 21 17 17 23 5 11 11 26 6 6 29 18 10 1 1 1 1 1 1 4 5 5 5 5 5 5 7 10 10 10 11 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 23 25 25 25 28 28 28 29 30 3 4 5 4 5 5 7 6 23 27 23 27 27 18 14 30 30 25 13 15 15 15 17 17 19 29 29 21 26 26 23 24 24 22 26 27 27 29 30 30 28 28 107.9854 109.5867 109.9752 106.0638 110.7496 112.3251 117.8718 111.9498 123.1963 110.2517 114.943 100.9961 90.4853 167.0717 101.9249 103.13 95.4691 150.7235 94.5342 103.9051 104.2852 99.0857 103.441 102.6237 103.8674 92.6448 108.0759 104.1899 97.1227 97.0726 100.2829 119.5458 104.7654 168.439 94.7963 86.0431 103.1363 102.0881 92.9909 104.0312 158.5072 158.7966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 16 20 5 5 12 12 16 20 5 6 9 15 17 26 27 6 9 15 17 26 27 28 20 16 22 25 25 28 20 16 22 25 25 7 1 1 2 1 9 7 1 1 2 1 9 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.4895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.7674 167.8041 166.2886 164.6025 177.9924 193.209 170.8499 185.6147 188.3914 177.6387 173.1299 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 3 5 2 2 2 3 3 3 4 4 4 1 1 1 6 6 23 23 1 1 23 23 27 27 1 6 27 4 4 9 9 13 13 13 13 15 15 14 30 11 14 10 10 8 8 15 15 7 19 9 9 21 21 17 24 6 30 6 29 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 12 12 12 12 12 12 12 12 10 10 10 10 11 11 16 16 16 16 18 18 20 20 20 20 22 22 28 28 28 28 4 4 4 5 5 5 5 5 5 5 5 5 7 25 25 25 25 25 25 28 28 28 28 28 28 23 23 23 18 18 16 16 16 16 20 20 20 20 11 11 30 30 25 25 22 22 22 22 29 29 25 25 25 25 23 23 29 29 30 30 7 7 7 6 23 27 6 23 27 6 23 27 18 11 26 11 26 11 26 29 30 29 30 29 30 22 22 22 19 29 8 17 8 17 21 26 21 26 25 25 28 28 26 27 23 24 23 24 28 28 11 27 11 27 5 5 18 18 10 10 -162.5655 -46.2371 74.8807 -170.3415 -26.5344 78.0729 70.3813 -145.8116 -41.2043 -48.0075 95.7996 -159.5931 -13.2382 81.4465 -12.0511 -36.0643 -129.5619 -152.0581 114.4443 22.2156 -81.8437 -130.2558 125.6849 135.7698 31.7105 134.1636 -82.9963 19.3788 73.5793 -35.7706 10.7585 115.5962 -85.0952 19.7425 -10.6873 86.2138 -115.3594 -18.4582 -24.6439 73.9417 -78.2267 25.3931 70.8297 -32.0443 41.6776 -68.9942 -58.2596 -168.9314 37.7371 -67.7762 -156.8456 -70.595 -52.3325 33.9181 -43.717 80.7617 -28.7673 67.4629 24.3027 -78.9477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00019 0.00042 0.00060 0.00151 0.00199 0.00256 0.00336 0.00406 0.00429 0.00515 0.00539 0.00567 0.00665 0.00778 0.00816 0.00881 0.00929 0.01008 0.01045 0.01075 0.01165 0.01242 0.01301 0.01371 0.01428 0.01491 0.01596 0.01629 0.01696 0.01808 0.01885 0.01912 0.01950 0.02049 0.02243 0.02353 0.02363 0.02522 0.02632 0.02903 0.03007 0.03093 0.03492 0.03715 0.04074 0.04652 0.04851 0.06103 0.06467 0.06706 0.07269 0.07697 0.08009 0.08019 0.08381 0.10275 0.10981 0.12618 0.15059 0.18369 0.18921 0.21562 0.24502 0.29399 0.37753 0.39872 0.40783 0.43916 0.44924 0.46121 0.46849 0.46933 0.47138 0.47822 0.47941 0.48455 0.48493 0.50610 0.50945 0.51375 0.53915 0.54218 0.58155 Angle between quadratic step and forces= 82.69 degrees. 1 2 3 0.00267398 0.00001923 0.00000001 0.00006104 0.00000852 0.00000852 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 2.65601 2.75311 2.69804 2.71890 3.36435 1.85888 3.32345 3.53605 3.40854 1.84426 1.84097 3.44487 1.85737 1.84486 1.83217 3.56078 3.71259 1.83023 1.85379 3.49836 1.84508 3.54706 1.81844 3.67657 1.82883 3.43301 1.86251 1.81619 1.85907 1.85049 1.84022 1.84866 1.88470 1.91265 1.91943 1.85116 1.93294 1.96044 2.05725 1.95389 2.15018 1.92426 2.00613 1.76271 1.57927 2.91595 1.77892 1.79996 1.66625 2.63062 1.64993 1.81349 1.82012 1.72937 1.80539 1.79112 1.81283 1.61696 1.88628 1.81846 1.69511 1.69424 1.75027 2.08647 1.82850 2.93981 1.65451 1.50174 1.80007 1.78177 1.62300 1.81569 2.76647 2.77152 3.11523 2.89319 2.92873 2.90228 2.87286 3.10655 3.37213 2.98189 3.23959 3.28805 3.10038 3.02169 -2.83730 -0.80699 1.30691 -2.97302 -0.46311 1.36263 1.22838 -2.54489 -0.71915 -0.83789 1.67202 -2.78543 -0.23105 1.42151 -0.21033 -0.62944 -2.26128 -2.65391 1.99743 0.38774 -1.42844 -2.27339 2.19362 2.36963 0.55345 2.34160 -1.44856 0.33822 1.28420 -0.62432 0.18777 2.01753 -1.48519 0.34457 -0.18653 1.50471 -2.01340 -0.32216 -0.43012 1.29053 -1.36531 0.44319 1.23621 -0.55928 0.72741 -1.20418 -1.01682 -2.94841 0.65864 -1.18292 -2.73747 -1.23211 -0.91337 0.59198 -0.76301 1.40956 -0.50208 1.17745 0.42416 -1.37790 -0.00000 0.00001 0.00011 0.00005 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00004 0.00004 0.00005 -0.00002 -0.00002 0.00004 0.00005 -0.00003 0.00002 -0.00000 0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 0.00002 0.00000 0.00002 0.00005 0.00002 -0.00000 -0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 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 -0.00017 0.00009 0.00044 0.00013 -0.00121 0.00003 0.00100 0.00014 0.00007 0.00014 0.00011 -0.00148 0.00016 0.00009 0.00012 0.00122 -0.00063 0.00007 0.00025 -0.00246 0.00007 0.00011 0.00003 -0.00013 0.00005 -0.00063 0.00002 0.00006 0.00007 -0.00001 0.00006 0.00005 0.00028 0.00011 0.00014 -0.00014 -0.00021 -0.00016 -0.00159 -0.00055 -0.00101 0.00107 0.00092 0.00047 -0.00035 -0.00261 0.00002 0.00029 -0.00176 -0.00008 0.00054 0.00042 0.00004 -0.00102 0.00011 0.00056 0.00028 0.00300 0.00146 0.00003 -0.00018 0.00095 -0.00115 -0.00142 -0.00024 0.00002 -0.00040 -0.00030 0.00006 0.00028 0.00087 -0.00012 -0.00046 -0.00238 -0.00130 0.00080 0.00060 -0.00018 0.00043 -0.00106 0.00043 -0.00034 -0.00024 0.00001 -0.00010 -0.00024 0.00755 0.00786 0.00741 0.00108 0.00040 0.00020 0.00078 0.00010 -0.00010 0.00121 0.00053 0.00033 -0.03994 0.00030 0.00066 0.00030 0.00066 -0.00070 -0.00033 -0.00320 -0.00324 -0.00198 -0.00202 -0.00206 -0.00210 0.01075 0.00956 0.01001 0.03468 0.03230 -0.00061 -0.00061 -0.00136 -0.00136 -0.00019 0.00074 -0.00041 0.00052 0.00320 0.00141 -0.00424 -0.00464 -0.00153 -0.00160 0.00060 0.00225 0.00160 0.00324 0.00452 0.00297 0.00040 0.00011 0.00054 0.00025 -0.01070 -0.01288 -0.00424 -0.00327 0.00474 0.00424 -0.00017 0.00009 0.00044 0.00013 -0.00121 0.00003 0.00100 0.00014 0.00006 0.00014 0.00011 -0.00148 0.00016 0.00010 0.00012 0.00122 -0.00062 0.00007 0.00025 -0.00246 0.00007 0.00011 0.00003 -0.00013 0.00005 -0.00063 0.00002 0.00006 0.00007 -0.00001 0.00006 0.00005 0.00028 0.00012 0.00013 -0.00015 -0.00021 -0.00016 -0.00164 -0.00054 -0.00101 0.00107 0.00092 0.00047 -0.00035 -0.00265 0.00002 0.00029 -0.00176 -0.00008 0.00054 0.00042 0.00004 -0.00102 0.00011 0.00056 0.00026 0.00299 0.00146 0.00003 -0.00018 0.00095 -0.00115 -0.00142 -0.00024 0.00002 -0.00039 -0.00030 0.00006 0.00027 0.00087 -0.00011 -0.00047 -0.00240 -0.00130 0.00080 0.00060 -0.00018 0.00043 -0.00106 0.00041 -0.00034 -0.00024 0.00002 -0.00010 -0.00025 0.00756 0.00787 0.00742 0.00109 0.00040 0.00021 0.00078 0.00010 -0.00010 0.00122 0.00054 0.00034 -0.03994 0.00030 0.00066 0.00030 0.00066 -0.00069 -0.00033 -0.00320 -0.00324 -0.00197 -0.00201 -0.00206 -0.00210 0.01075 0.00956 0.01001 0.03468 0.03229 -0.00061 -0.00061 -0.00136 -0.00136 -0.00019 0.00074 -0.00041 0.00052 0.00320 0.00141 -0.00424 -0.00464 -0.00153 -0.00159 0.00060 0.00225 0.00160 0.00324 0.00448 0.00295 0.00040 0.00011 0.00054 0.00025 -0.01070 -0.01288 -0.00426 -0.00329 0.00474 0.00424 2.65584 2.75320 2.69848 2.71902 3.36315 1.85891 3.32445 3.53619 3.40860 1.84440 1.84108 3.44339 1.85753 1.84496 1.83230 3.56200 3.71197 1.83030 1.85404 3.49590 1.84515 3.54717 1.81846 3.67644 1.82888 3.43238 1.86253 1.81625 1.85915 1.85047 1.84028 1.84871 1.88498 1.91277 1.91956 1.85101 1.93274 1.96028 2.05561 1.95335 2.14917 1.92532 2.00705 1.76318 1.57892 2.91330 1.77894 1.80024 1.66449 2.63054 1.65047 1.81390 1.82016 1.72835 1.80549 1.79168 1.81309 1.61994 1.88774 1.81849 1.69494 1.69519 1.74912 2.08505 1.82826 2.93983 1.65411 1.50143 1.80013 1.78204 1.62387 1.81557 2.76601 2.76913 3.11392 2.89399 2.92933 2.90210 2.87329 3.10549 3.37254 2.98155 3.23935 3.28807 3.10028 3.02144 -2.82974 -0.79912 1.31433 -2.97193 -0.46271 1.36284 1.22917 -2.54479 -0.71925 -0.83667 1.67255 -2.78509 -0.27099 1.42181 -0.20967 -0.62914 -2.26062 -2.65461 1.99710 0.38454 -1.43168 -2.27536 2.19160 2.36757 0.55135 2.35235 -1.43900 0.34823 1.31888 -0.59202 0.18716 2.01692 -1.48655 0.34321 -0.18672 1.50546 -2.01381 -0.32164 -0.42692 1.29194 -1.36956 0.43855 1.23468 -0.56087 0.72802 -1.20193 -1.01523 -2.94517 0.66312 -1.17997 -2.73707 -1.23200 -0.91283 0.59223 -0.77370 1.39668 -0.50635 1.17415 0.42890 -1.37366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000020 0.013967 0.002679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.063689e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.7523131412 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) -0.0347202508 0.000000 1.405497 0.000000 1.456883 2.315697 0.000000 1.427739 2.315010 2.304795 0.000000 1.438780 2.329621 2.382823 2.380997 0.000000 2.023799 3.190943 2.692284 2.545840 0.983677 0.000000 2.754026 3.958069 2.912278 1.780340 3.321512 2.933772 0.000000 4.366723 4.220140 4.698486 5.703578 3.546200 4.151891 6.765217 0.000000 3.647319 3.085451 3.314510 4.974168 3.990005 4.773996 6.135280 3.260659 0.000000 3.743063 4.832854 2.916414 4.503385 3.434394 3.078193 4.180886 4.806012 4.686273 0.000000 3.758955 4.672525 3.100582 4.757032 3.238048 3.052861 4.754545 3.931314 4.171311 0.976258 0.000000 3.902776 2.869037 4.227245 5.133854 4.099682 5.047872 6.639409 3.060470 1.822946 5.912607 5.334490 0.000000 3.111480 1.957284 3.641855 4.251250 3.451252 4.424882 5.833730 3.322173 2.130799 5.642503 5.175448 0.968517 0.000000 3.011766 4.078197 1.999019 3.771749 3.040623 2.847279 3.589001 4.780002 4.135324 0.969545 1.511375 5.377079 5.027810 0.000000 4.096665 3.257014 4.530258 5.385262 3.941907 4.854467 6.837966 2.223910 2.268252 5.818871 5.130357 0.980985 1.539229 5.422116 0.000000 4.669278 4.276710 5.202426 5.949799 3.914992 4.623765 7.189823 0.974199 3.548487 5.669221 4.834806 2.814804 3.118522 5.561393 1.851250 0.000000 4.330045 4.007342 5.101835 5.482935 3.443565 4.129680 6.743509 1.531195 4.025957 5.685447 4.929000 3.154865 3.176537 5.561325 2.273870 0.976373 0.000000 3.557709 4.836965 3.470048 2.740252 3.950250 3.378123 0.975938 7.303412 6.757902 4.103944 4.818372 7.413313 6.655771 3.655005 7.574933 7.813150 7.391274 0.000000 3.683391 4.928446 3.207872 3.078170 4.231326 3.743209 1.525974 7.368670 6.501638 3.768221 4.573653 7.367097 6.671048 3.253014 7.594752 7.940942 7.629738 0.962275 0.000000 3.639327 3.427240 2.944504 4.941392 3.992661 4.625600 5.846464 3.576413 0.982880 3.965934 3.517836 2.778090 2.952997 3.431290 3.111659 4.082064 4.546280 6.356503 5.996259 0.000000 2.910926 2.850598 2.058027 4.113334 3.515676 4.106797 4.968933 4.007311 1.539155 3.595354 3.353930 3.078927 2.943722 2.879409 3.505411 4.506212 4.787388 5.494721 5.118922 0.967777 0.000000 3.762226 3.698227 4.916522 4.522935 2.731444 3.262774 5.736716 3.083503 5.011752 5.718467 5.191905 4.164039 3.732640 5.543340 3.566536 2.828745 1.877021 6.408990 6.856659 5.436553 5.345478 0.000000 2.816716 2.955864 3.981543 3.601418 1.758692 2.349414 4.789100 3.089743 4.527230 4.911688 4.480277 3.948789 3.385916 4.664060 3.507700 3.073383 2.270481 5.467727 5.885810 4.843742 4.622292 0.985596 0.000000 4.306134 4.473801 5.435590 4.930557 3.099388 3.361373 5.921726 3.580182 5.803901 5.868565 5.368007 5.078861 4.663860 5.820883 4.436058 3.432269 2.495203 6.498098 7.021538 6.137389 6.030551 0.961084 1.542048 0.000000 3.573459 3.966818 3.410812 4.893890 2.845688 3.173510 5.543750 1.985580 3.030440 2.856358 1.964617 3.788161 3.812443 2.918876 3.367727 2.901095 3.142301 5.908812 5.824034 2.776915 2.981193 3.907743 3.418603 4.265755 0.000000 3.514148 3.709995 3.115130 4.896344 3.176955 3.649949 5.642818 2.306655 2.170059 3.046724 2.269526 3.275037 3.390398 2.884983 3.057726 3.116285 3.514952 6.057121 5.854936 1.816672 2.160980 4.421560 3.888352 4.932036 0.983779 0.000000 2.726772 3.233545 2.848299 4.010361 1.871199 2.274024 4.748743 2.193432 3.130879 2.818942 2.133802 3.642039 3.426267 2.709817 3.277539 2.929939 2.883019 5.191393 5.215259 2.992758 2.927150 3.217331 2.578786 3.599029 0.979235 1.537726 0.000000 3.507740 4.842256 3.673693 3.605833 2.771480 1.803722 2.986357 5.471904 6.163142 2.818624 3.162391 6.719348 6.150491 2.963860 6.509155 6.091266 5.647306 2.873878 3.262069 5.790121 5.245098 4.780812 3.985666 4.602809 4.128781 4.698055 3.489558 0.000000 3.485667 4.876158 3.579635 3.244191 3.121814 2.222019 2.216502 6.177633 6.457972 3.152384 3.699938 7.057396 6.408523 3.097592 6.969051 6.763874 6.310997 1.945558 2.423416 6.060273 5.389554 5.352188 4.490609 5.244988 4.788214 5.219012 4.105730 0.973802 0.000000 3.568606 4.885975 3.379391 3.920767 2.917391 2.096322 3.327983 5.209724 5.729253 1.884284 2.310704 6.518121 6.047511 2.199723 6.325219 5.941553 5.648490 3.165162 3.267010 5.235218 4.741140 5.097928 4.287430 5.013055 3.610644 4.126379 3.146353 0.978271 1.538584 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:-.612,-.3991,-1.0555;.5083,-.5526,-1.8903;-.9462,1.0181,-1.0072;-1.7388,-1.0509,-1.6419;-.3159,-.8982,.2611;-1.1202,-.9465,.8254;-3.3576,-.6145,-1.043;2.8486,.015,1.5753;2.263,1.8452,-1.059;-1.5357,1.9808,1.682;-.6116,1.8402,1.9637;3.2016,.3317,-1.4482;2.4209,-.1763,-1.7137;-1.4698,1.8772,.7202;3.439,-.0313,-.5684;3.4778,-.6192,1.1866;2.9663,-1.4498,1.1449;-4.1319,-.2801,-.552;-4.1221,.6668,-.7229;1.5959,2.4722,-.7014;.7585,2.1689,-1.08;1.6138,-2.7261,.8901;.8832,-2.1469,.5703;1.2469,-3.1861,1.65;1.1746,1.079,1.6635;1.4016,1.6902,.9268;.7113,.3455,1.2094;-2.5783,-.6332,1.8399;-3.286,-.591,1.1722;-2.3367,.303,1.9888; 0.6201270 0.3469458 0.3427123 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49869375088 -1012.49869375 1 1.009391290088e+03 -4.578544829839e+03 1.475937253109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.39% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.82D+01 1.05D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.67D+00 2.60D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.52D-02 2.49D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.35D-04 1.22D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.17D-07 3.80D-05. 68 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 4.56D-10 1.89D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 4.07D-13 5.90D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 4.26D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 528 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.285 -1.241 93.175 -0.934 -1.282 91.074 117.279 -0.882 113.040 -0.490 -0.842 111.299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9206.900S Tue Aug 1 19:00:36 2023 -24.53345 -24.53236 -24.52907 -19.03391 -19.02116 -19.01611 -19.00977 -19.00711 -19.00455 -19.00396 -19.00021 -18.99955 -6.74317 -1.08462 -1.04325 -1.04013 -0.92452 -0.91572 -0.91102 -0.90436 -0.89810 -0.89339 -0.89035 -0.88371 -0.87722 -0.46525 -0.44402 -0.43621 -0.42490 -0.41899 -0.41817 -0.41475 -0.41285 -0.40856 -0.40434 -0.38660 -0.38065 -0.32890 -0.32148 -0.31363 -0.30722 -0.29957 -0.29644 -0.29351 -0.29228 -0.28408 -0.28107 -0.27636 -0.26890 -0.26285 -0.25830 -0.24580 -0.22775 -0.21817 -0.21431 -0.20875 -0.20664 -0.20399 -0.20209 -0.19739 -0.19099 0.09024 0.11008 0.12768 0.13264 0.16238 0.17128 0.17840 0.18961 0.19546 0.21142 0.21906 0.22299 0.22976 0.23832 0.24195 0.24627 0.24884 0.25765 0.26512 0.26764 0.27304 0.27729 0.28246 0.28678 0.29005 0.29913 0.30764 0.31228 0.31783 0.32210 0.32495 0.32635 0.33266 0.34120 0.34258 0.34781 0.35085 0.35538 0.35944 0.36478 0.36803 0.36895 0.37485 0.38173 0.38346 0.38698 0.38933 0.39313 0.40184 0.40583 0.41578 0.43008 0.43382 0.44776 0.45602 0.46058 0.46651 0.47453 0.48807 0.49499 0.51812 0.53334 0.53900 0.55095 0.55857 0.57583 0.59744 0.60438 0.60475 0.61020 0.61855 0.63160 0.63726 0.63931 0.64934 0.65578 0.66017 0.66692 0.67471 0.69077 0.69282 0.70386 0.70878 0.71818 0.73115 0.73744 0.75842 0.76756 0.77788 0.78657 0.79082 0.81777 0.83587 0.90986 1.05023 1.06089 1.06799 1.07591 1.08153 1.08688 1.09055 1.10248 1.10720 1.11442 1.11851 1.13071 1.13739 1.13947 1.14477 1.15609 1.17146 1.17560 1.18012 1.18502 1.19781 1.20313 1.21206 1.21395 1.23303 1.24081 1.26462 1.29955 1.32636 1.34268 1.35236 1.35911 1.37015 1.38437 1.40826 1.41604 1.42423 1.43631 1.44608 1.45387 1.46390 1.47525 1.47890 1.48259 1.49392 1.49841 1.50687 1.51746 1.53100 1.53613 1.54767 1.55620 1.56556 1.56961 1.57251 1.58670 1.58982 1.60589 1.61063 1.62992 1.63683 1.65063 1.65978 1.66820 1.68281 1.69032 1.70275 1.71470 1.73788 1.75895 1.76378 1.77698 1.79169 1.80066 1.82010 1.84617 1.85282 1.87721 1.88149 1.89264 1.91678 1.92787 1.95775 1.96845 2.07956 2.12906 2.15207 2.18890 2.22392 2.24374 2.27046 2.30543 2.31091 2.31587 2.34713 2.36232 2.36528 2.39050 2.40034 2.43508 2.44715 2.48726 2.49766 2.52377 2.52702 2.56995 2.58227 2.62345 2.63299 2.72072 2.76325 2.77110 2.78239 2.80238 2.81965 2.83517 2.84164 2.84330 2.86036 2.86773 2.89991 2.90785 2.95371 3.00261 3.17452 3.20097 3.20746 3.21054 3.21701 3.23397 3.23453 3.24224 3.24534 3.24966 3.26030 3.26303 3.26750 3.27753 3.29373 3.29929 3.32464 3.33435 3.36509 3.41884 3.43423 3.44050 3.45632 3.45811 3.47756 3.47844 3.53069 3.65333 3.78674 3.79876 3.81195 3.82207 3.84870 3.85977 3.86275 3.90196 3.92356 3.93333 3.94524 3.95553 3.96666 3.96838 3.98740 4.01175 4.01826 4.02486 4.02889 4.02993 4.03598 4.04423 4.04878 4.05781 4.06884 4.10061 4.20668 4.32489 4.34716 4.48557 4.75822 4.79421 5.11045 5.11655 5.14639 5.15455 5.15829 5.17532 5.18467 5.28014 5.29854 5.45065 5.45950 5.48605 5.48750 5.51586 5.53638 5.55312 5.56847 5.59620 5.73271 5.75006 5.75641 5.76931 5.77914 5.79364 5.80504 5.81059 5.88079 6.46000 6.46273 6.52399 6.55368 6.57907 6.59263 6.64232 6.72471 6.82463 14.68261 49.98751 49.99889 50.00911 50.03047 50.03599 50.04189 50.05299 50.07693 50.10852 66.94786 66.96995 66.98170 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 1.042679 -0.442975 -0.506656 -0.420748 -1.045537 0.500233 0.302657 0.328967 0.378604 -0.597357 0.327141 -0.676478 0.281465 0.273893 0.391482 -0.703757 0.370530 -0.590792 0.244980 -0.689988 0.285254 -0.658099 0.384291 0.246622 -0.791066 0.408896 0.373090 -0.759639 0.383674 0.358634 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.042679 -0.442975 -0.506656 -0.420748 -0.545304 0.003676 -0.003531 -0.004259 -0.043155 -0.026131 -0.027186 -0.009080 -0.017330 -1.00000 -1.11380761e+00 -2.49247656e-01 1.60808580e-01 1.04284841e+02 -1.24145366e+00 9.31753454e+01 -9.34029678e-01 -1.28173288e+00 9.10741913e+01 -5.9322 -4.9871 -0.4849 0.0006 0.0009 0.0011 27.9790 46.8248 47.5188 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 27.9752 46.8224 47.5185 56.2389 61.2219 72.8169 83.7439 88.8848 96.5317 107.8247 120.3473 133.0569 152.9397 170.9612 174.0590 190.0047 199.5001 202.3121 212.3993 223.5322 226.2203 235.2193 238.8946 247.8440 250.6398 279.6481 341.6542 358.5566 379.5698 426.9119 436.1944 470.8924 489.7484 500.3586 508.1339 516.6114 518.0607 530.1422 561.1358 594.7607 608.2477 614.9720 644.6965 676.5030 721.5011 737.8532 741.7890 775.7547 796.2498 830.5694 843.4161 880.2108 902.5490 929.2440 1002.6161 1036.0835 1068.2060 1102.8395 1331.7056 1656.9504 1680.7048 1698.5336 1706.1949 1712.0867 1719.8483 1724.4925 1740.2235 3388.2030 3414.2675 3431.8891 3483.6339 3515.0867 3546.1218 3558.4956 3603.4961 3611.1871 3618.6696 3660.5261 3664.3128 3750.1525 3765.6039 3781.1520 3874.1860 3885.2165 6.6208 6.8441 5.0177 8.8366 7.8480 7.3946 7.6677 8.6720 8.0779 7.8262 6.3842 6.9325 6.2979 7.5435 7.1712 7.2462 6.8148 5.7252 6.9239 7.0028 3.9445 1.6487 4.5576 6.4952 6.4544 1.0931 1.5185 2.9887 4.8208 1.1064 1.1341 1.1897 1.7477 1.4084 1.3886 2.5311 1.7588 1.6006 1.2318 1.1010 1.0601 1.1213 1.0575 1.0606 1.0610 2.7596 1.3714 1.1385 1.0551 1.0679 1.0580 1.1020 1.2667 2.7256 4.0831 1.1351 1.0908 7.6214 1.2237 1.0781 1.0757 1.0711 1.0725 1.0720 1.0709 1.0721 1.0754 1.0664 1.0630 1.0642 1.0617 1.0617 1.0714 1.0603 1.0522 1.0587 1.0627 1.0732 1.0700 1.0682 1.0669 1.0674 1.0684 1.0666 0.0031 0.0088 0.0067 0.0165 0.0173 0.0231 0.0317 0.0404 0.0443 0.0536 0.0545 0.0723 0.0868 0.1299 0.1280 0.1541 0.1598 0.1381 0.1840 0.2062 0.1189 0.0537 0.1533 0.2351 0.2389 0.0504 0.1044 0.2264 0.4092 0.1188 0.1271 0.1554 0.2470 0.2077 0.2112 0.3980 0.2781 0.2651 0.2285 0.2295 0.2311 0.2499 0.2590 0.2860 0.3254 0.8852 0.4446 0.4037 0.3941 0.4340 0.4434 0.5030 0.6079 1.3867 2.4183 0.7179 0.7334 5.4615 1.2786 1.7440 1.7902 1.8206 1.8396 1.8514 1.8664 1.8785 1.9187 7.2129 7.3009 7.3846 7.5914 7.7288 7.9378 7.9105 8.0500 8.1342 8.1988 8.4723 8.4651 8.8509 8.9138 8.9912 9.4481 9.4857 5.6990 0.7683 5.6416 0.1306 0.3972 0.3284 1.1723 1.0677 0.3072 1.9938 2.4607 4.0702 1.0418 1.2921 18.8205 4.1443 12.1159 5.3020 14.5993 19.6047 13.9481 98.4938 38.4022 38.4876 11.8027 82.2866 21.5441 28.4890 26.6104 25.6547 19.4274 9.1172 20.1334 17.3520 8.9466 6.0310 6.2666 31.5309 110.0756 38.9197 54.5508 81.0615 208.8995 197.1126 84.2359 95.9371 193.7371 200.4136 261.0554 453.0202 82.9022 148.4591 47.9355 466.6856 347.5184 50.0403 97.2193 458.9817 141.5024 66.6629 128.6044 53.9682 90.3737 38.3247 61.6926 93.5425 125.5230 896.1047 486.8135 137.6002 1063.3636 377.9854 193.9011 630.9785 329.6404 259.5575 839.9370 350.5059 365.4094 194.2841 81.6745 386.0146 58.0301 50.1412 -0.01 -0.10 0.05 0.01 -0.06 0.08 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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/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.7523131412 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) -0.0347202508 0.000000 1.405497 0.000000 1.456883 2.315697 0.000000 1.427739 2.315010 2.304795 0.000000 1.438780 2.329621 2.382823 2.380997 0.000000 2.023799 3.190943 2.692284 2.545840 0.983677 0.000000 2.754026 3.958069 2.912278 1.780340 3.321512 2.933772 0.000000 4.366723 4.220140 4.698486 5.703578 3.546200 4.151891 6.765217 0.000000 3.647319 3.085451 3.314510 4.974168 3.990005 4.773996 6.135280 3.260659 0.000000 3.743063 4.832854 2.916414 4.503385 3.434394 3.078193 4.180886 4.806012 4.686273 0.000000 3.758955 4.672525 3.100582 4.757032 3.238048 3.052861 4.754545 3.931314 4.171311 0.976258 0.000000 3.902776 2.869037 4.227245 5.133854 4.099682 5.047872 6.639409 3.060470 1.822946 5.912607 5.334490 0.000000 3.111480 1.957284 3.641855 4.251250 3.451252 4.424882 5.833730 3.322173 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3.576413 0.982880 3.965934 3.517836 2.778090 2.952997 3.431290 3.111659 4.082064 4.546280 6.356503 5.996259 0.000000 2.910926 2.850598 2.058027 4.113334 3.515676 4.106797 4.968933 4.007311 1.539155 3.595354 3.353930 3.078927 2.943722 2.879409 3.505411 4.506212 4.787388 5.494721 5.118922 0.967777 0.000000 3.762226 3.698227 4.916522 4.522935 2.731444 3.262774 5.736716 3.083503 5.011752 5.718467 5.191905 4.164039 3.732640 5.543340 3.566536 2.828745 1.877021 6.408990 6.856659 5.436553 5.345478 0.000000 2.816716 2.955864 3.981543 3.601418 1.758692 2.349414 4.789100 3.089743 4.527230 4.911688 4.480277 3.948789 3.385916 4.664060 3.507700 3.073383 2.270481 5.467727 5.885810 4.843742 4.622292 0.985596 0.000000 4.306134 4.473801 5.435590 4.930557 3.099388 3.361373 5.921726 3.580182 5.803901 5.868565 5.368007 5.078861 4.663860 5.820883 4.436058 3.432269 2.495203 6.498098 7.021538 6.137389 6.030551 0.961084 1.542048 0.000000 3.573459 3.966818 3.410812 4.893890 2.845688 3.173510 5.543750 1.985580 3.030440 2.856358 1.964617 3.788161 3.812443 2.918876 3.367727 2.901095 3.142301 5.908812 5.824034 2.776915 2.981193 3.907743 3.418603 4.265755 0.000000 3.514148 3.709995 3.115130 4.896344 3.176955 3.649949 5.642818 2.306655 2.170059 3.046724 2.269526 3.275037 3.390398 2.884983 3.057726 3.116285 3.514952 6.057121 5.854936 1.816672 2.160980 4.421560 3.888352 4.932036 0.983779 0.000000 2.726772 3.233545 2.848299 4.010361 1.871199 2.274024 4.748743 2.193432 3.130879 2.818942 2.133802 3.642039 3.426267 2.709817 3.277539 2.929939 2.883019 5.191393 5.215259 2.992758 2.927150 3.217331 2.578786 3.599029 0.979235 1.537726 0.000000 3.507740 4.842256 3.673693 3.605833 2.771480 1.803722 2.986357 5.471904 6.163142 2.818624 3.162391 6.719348 6.150491 2.963860 6.509155 6.091266 5.647306 2.873878 3.262069 5.790121 5.245098 4.780812 3.985666 4.602809 4.128781 4.698055 3.489558 0.000000 3.485667 4.876158 3.579635 3.244191 3.121814 2.222019 2.216502 6.177633 6.457972 3.152384 3.699938 7.057396 6.408523 3.097592 6.969051 6.763874 6.310997 1.945558 2.423416 6.060273 5.389554 5.352188 4.490609 5.244988 4.788214 5.219012 4.105730 0.973802 0.000000 3.568606 4.885975 3.379391 3.920767 2.917391 2.096322 3.327983 5.209724 5.729253 1.884284 2.310704 6.518121 6.047511 2.199723 6.325219 5.941553 5.648490 3.165162 3.267010 5.235218 4.741140 5.097928 4.287430 5.013055 3.610644 4.126379 3.146353 0.978271 1.538584 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:-.612,-.3991,-1.0555;.5083,-.5526,-1.8903;-.9462,1.0181,-1.0072;-1.7388,-1.0509,-1.6419;-.3159,-.8982,.2611;-1.1202,-.9465,.8254;-3.3576,-.6145,-1.043;2.8486,.015,1.5753;2.263,1.8452,-1.059;-1.5357,1.9808,1.682;-.6116,1.8402,1.9637;3.2016,.3317,-1.4482;2.4209,-.1763,-1.7137;-1.4698,1.8772,.7202;3.439,-.0313,-.5684;3.4778,-.6192,1.1866;2.9663,-1.4498,1.1449;-4.1319,-.2801,-.552;-4.1221,.6668,-.7229;1.5959,2.4722,-.7014;.7585,2.1689,-1.08;1.6138,-2.7261,.8901;.8832,-2.1469,.5703;1.2469,-3.1861,1.65;1.1746,1.079,1.6635;1.4016,1.6902,.9268;.7113,.3455,1.2094;-2.5783,-.6332,1.8399;-3.286,-.591,1.1722;-2.3367,.303,1.9888; 0.6201270 0.3469458 0.3427123 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49869375086 -1012.49869375 1 1.009391299507e+03 -4.578544832459e+03 1.475937246311e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT86.800S Tue Aug 1 19:00:48 2023 -24.53345 -24.53236 -24.52907 -19.03391 -19.02116 -19.01611 -19.00977 -19.00711 -19.00455 -19.00396 -19.00021 -18.99955 -6.74317 -1.08462 -1.04325 -1.04013 -0.92452 -0.91572 -0.91102 -0.90436 -0.89810 -0.89339 -0.89035 -0.88371 -0.87722 -0.46525 -0.44402 -0.43621 -0.42490 -0.41899 -0.41817 -0.41475 -0.41285 -0.40856 -0.40434 -0.38660 -0.38065 -0.32890 -0.32148 -0.31363 -0.30722 -0.29957 -0.29644 -0.29351 -0.29228 -0.28408 -0.28107 -0.27636 -0.26890 -0.26285 -0.25830 -0.24580 -0.22775 -0.21817 -0.21431 -0.20875 -0.20664 -0.20399 -0.20209 -0.19739 -0.19099 0.09024 0.11008 0.12768 0.13264 0.16238 0.17128 0.17840 0.18961 0.19546 0.21142 0.21906 0.22299 0.22976 0.23832 0.24195 0.24627 0.24884 0.25765 0.26512 0.26764 0.27304 0.27729 0.28246 0.28678 0.29005 0.29913 0.30764 0.31228 0.31783 0.32210 0.32495 0.32635 0.33266 0.34120 0.34258 0.34781 0.35085 0.35538 0.35944 0.36478 0.36803 0.36895 0.37485 0.38173 0.38346 0.38698 0.38933 0.39313 0.40184 0.40583 0.41578 0.43008 0.43382 0.44776 0.45602 0.46058 0.46651 0.47453 0.48807 0.49499 0.51812 0.53334 0.53900 0.55095 0.55857 0.57583 0.59744 0.60438 0.60475 0.61020 0.61855 0.63160 0.63726 0.63931 0.64934 0.65578 0.66017 0.66692 0.67471 0.69077 0.69282 0.70386 0.70878 0.71818 0.73115 0.73744 0.75842 0.76756 0.77788 0.78657 0.79082 0.81777 0.83587 0.90986 1.05023 1.06089 1.06799 1.07591 1.08153 1.08688 1.09055 1.10248 1.10720 1.11442 1.11851 1.13071 1.13739 1.13947 1.14477 1.15609 1.17146 1.17560 1.18012 1.18502 1.19781 1.20313 1.21206 1.21395 1.23303 1.24081 1.26462 1.29955 1.32636 1.34268 1.35236 1.35911 1.37015 1.38437 1.40826 1.41604 1.42423 1.43631 1.44608 1.45387 1.46390 1.47525 1.47890 1.48259 1.49392 1.49841 1.50687 1.51746 1.53100 1.53613 1.54767 1.55620 1.56556 1.56961 1.57251 1.58670 1.58982 1.60589 1.61063 1.62992 1.63683 1.65063 1.65978 1.66820 1.68281 1.69032 1.70275 1.71470 1.73788 1.75895 1.76378 1.77698 1.79169 1.80066 1.82010 1.84617 1.85282 1.87721 1.88149 1.89264 1.91678 1.92787 1.95775 1.96845 2.07956 2.12906 2.15207 2.18890 2.22392 2.24374 2.27046 2.30543 2.31091 2.31587 2.34713 2.36232 2.36528 2.39050 2.40034 2.43508 2.44715 2.48726 2.49766 2.52377 2.52702 2.56995 2.58227 2.62345 2.63299 2.72072 2.76325 2.77110 2.78239 2.80238 2.81965 2.83517 2.84164 2.84330 2.86036 2.86773 2.89991 2.90785 2.95371 3.00261 3.17452 3.20097 3.20746 3.21054 3.21701 3.23397 3.23453 3.24224 3.24534 3.24966 3.26030 3.26303 3.26750 3.27753 3.29373 3.29929 3.32464 3.33435 3.36509 3.41884 3.43423 3.44050 3.45632 3.45811 3.47756 3.47844 3.53069 3.65333 3.78674 3.79876 3.81195 3.82207 3.84870 3.85977 3.86275 3.90196 3.92356 3.93333 3.94524 3.95553 3.96666 3.96838 3.98740 4.01175 4.01826 4.02486 4.02889 4.02993 4.03598 4.04423 4.04878 4.05781 4.06884 4.10061 4.20668 4.32489 4.34716 4.48557 4.75822 4.79421 5.11045 5.11655 5.14639 5.15455 5.15829 5.17532 5.18467 5.28014 5.29854 5.45065 5.45950 5.48605 5.48750 5.51586 5.53638 5.55312 5.56847 5.59620 5.73271 5.75006 5.75641 5.76931 5.77914 5.79364 5.80504 5.81059 5.88079 6.46000 6.46273 6.52399 6.55368 6.57907 6.59263 6.64232 6.72471 6.82463 14.68261 49.98751 49.99889 50.00911 50.03047 50.03599 50.04189 50.05299 50.07693 50.10852 66.94786 66.96995 66.98170 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 1.042680 -0.442975 -0.506656 -0.420749 -1.045538 0.500233 0.302657 0.328967 0.378604 -0.597358 0.327141 -0.676478 0.281465 0.273893 0.391482 -0.703757 0.370530 -0.590792 0.244980 -0.689988 0.285254 -0.658100 0.384291 0.246622 -0.791066 0.408896 0.373090 -0.759639 0.383674 0.358634 -1.00000 -2.8310 -0.6335 0.4087 2.9297 -130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599 -19.4824 10.6272 8.8552 -6.6544 6.0639 -6.2599 -47.4249 -38.2575 -13.8080 -16.6445 30.5421 -15.3889 0.6347 -9.8716 4.1152 13.3900 -3269.6666 -1144.7950 -1012.4602 -98.1195 21.2989 -7.1956 -57.0530 53.6855 -29.2337 -648.1699 -719.8238 -329.0766 12.1414 52.7734 -25.8417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986938 RMSD=2.455e-09 Dipole=-0.362447,-1.0925083,0.0600695 Quadrupole=10.5342066,-13.4310999,2.8968933,-8.4022893,-1.8298338,0.6528673 PG=C01 [X(B1F3H17O9)] 0 0.4954233227 -0.6338797221 0.9123841253 0 1.131158641 0.4222829708 1.5875017846 0 1.3179562798 -0.9943296702 -0.2347959485 0 0.4618939541 -1.7877165649 1.7526077479 0 -0.8183910425 -0.2270767024 0.4899034623 0 -1.3465488312 -0.984506663 0.1508308879 0 0.1496406221 -3.3650563782 0.9883386111 0 -1.0381430941 3.0080529802 -0.9457784064 0 2.110214327 2.182643787 -0.7497163705 0 -0.2159426098 -1.3971929678 -2.6823106983 0 -0.4549786378 -0.4513960433 -2.7198578097 0 1.5371152242 3.1215297355 0.7039630866 0 1.3691282402 2.3341326785 1.2423044332 0 0.472303156 -1.4029282152 -1.9994478416 0 0.6435662365 3.4334390686 0.4458671074 0 -1.0855431344 3.6193792087 -0.1887470308 0 -1.6090772561 3.124425514 0.4702196428 0 -0.0803728938 -4.1066635786 0.3970961631 0 0.6444120825 -4.1306936104 -0.2354249017 0 2.1745266064 1.5312495633 -1.4829300967 0 2.2181276475 0.6741376871 -1.0356592668 0 -2.3069732013 1.7846774264 1.5843224305 0 -1.7503598471 1.0193064304 1.3090261511 0 -3.212115005 1.4872372222 1.4581077897 0 -0.5654580885 1.3227625038 -1.8832721152 0 0.405719286 1.4793552369 -1.8939348238 0 -0.7041826322 0.8423021745 -1.0413606698 0 -2.0470166697 -2.3672209619 -0.7715895654 0 -1.5534216017 -3.1246724894 -0.4097588789 0 -1.5606852511 -2.1354414459 -1.5881522419 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:.4954,-.6339,.9124;1.1312,.4223,1.5875;1.318,-.9943,-.2348;.4619,-1.7877,1.7526;-.8184,-.2271,.4899;-1.3465,-.9845,.1508;.1496,-3.3651,.9883;-1.0381,3.0081,-.9458;2.1102,2.1826,-.7497;-.2159,-1.3972,-2.6823;-.455,-.4514,-2.7199;1.5371,3.1215,.704;1.3691,2.3341,1.2423;.4723,-1.4029,-1.9994;.6436,3.4334,.4459;-1.0855,3.6194,-.1887;-1.6091,3.1244,.4702;-.0804,-4.1067,.3971;.6444,-4.1307,-.2354;2.1745,1.5312,-1.4829;2.2181,.6741,-1.0357;-2.307,1.7847,1.5843;-1.7504,1.0193,1.309;-3.2121,1.4872,1.4581;-.5655,1.3228,-1.8833;.4057,1.4794,-1.8939;-.7042,.8423,-1.0414;-2.047,-2.3672,-.7716;-1.5534,-3.1247,-.4098;-1.5607,-2.1354,-1.5882; 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/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1080.7523131412 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) -0.0347202508 0.000000 1.405497 0.000000 1.456883 2.315697 0.000000 1.427739 2.315010 2.304795 0.000000 1.438780 2.329621 2.382823 2.380997 0.000000 2.023799 3.190943 2.692284 2.545840 0.983677 0.000000 2.754026 3.958069 2.912278 1.780340 3.321512 2.933772 0.000000 4.366723 4.220140 4.698486 5.703578 3.546200 4.151891 6.765217 0.000000 3.647319 3.085451 3.314510 4.974168 3.990005 4.773996 6.135280 3.260659 0.000000 3.743063 4.832854 2.916414 4.503385 3.434394 3.078193 4.180886 4.806012 4.686273 0.000000 3.758955 4.672525 3.100582 4.757032 3.238048 3.052861 4.754545 3.931314 4.171311 0.976258 0.000000 3.902776 2.869037 4.227245 5.133854 4.099682 5.047872 6.639409 3.060470 1.822946 5.912607 5.334490 0.000000 3.111480 1.957284 3.641855 4.251250 3.451252 4.424882 5.833730 3.322173 2.130799 5.642503 5.175448 0.968517 0.000000 3.011766 4.078197 1.999019 3.771749 3.040623 2.847279 3.589001 4.780002 4.135324 0.969545 1.511375 5.377079 5.027810 0.000000 4.096665 3.257014 4.530258 5.385262 3.941907 4.854467 6.837966 2.223910 2.268252 5.818871 5.130357 0.980985 1.539229 5.422116 0.000000 4.669278 4.276710 5.202426 5.949799 3.914992 4.623765 7.189823 0.974199 3.548487 5.669221 4.834806 2.814804 3.118522 5.561393 1.851250 0.000000 4.330045 4.007342 5.101835 5.482935 3.443565 4.129680 6.743509 1.531195 4.025957 5.685447 4.929000 3.154865 3.176537 5.561325 2.273870 0.976373 0.000000 3.557709 4.836965 3.470048 2.740252 3.950250 3.378123 0.975938 7.303412 6.757902 4.103944 4.818372 7.413313 6.655771 3.655005 7.574933 7.813150 7.391274 0.000000 3.683391 4.928446 3.207872 3.078170 4.231326 3.743209 1.525974 7.368670 6.501638 3.768221 4.573653 7.367097 6.671048 3.253014 7.594752 7.940942 7.629738 0.962275 0.000000 3.639327 3.427240 2.944504 4.941392 3.992661 4.625600 5.846464 3.576413 0.982880 3.965934 3.517836 2.778090 2.952997 3.431290 3.111659 4.082064 4.546280 6.356503 5.996259 0.000000 2.910926 2.850598 2.058027 4.113334 3.515676 4.106797 4.968933 4.007311 1.539155 3.595354 3.353930 3.078927 2.943722 2.879409 3.505411 4.506212 4.787388 5.494721 5.118922 0.967777 0.000000 3.762226 3.698227 4.916522 4.522935 2.731444 3.262774 5.736716 3.083503 5.011752 5.718467 5.191905 4.164039 3.732640 5.543340 3.566536 2.828745 1.877021 6.408990 6.856659 5.436553 5.345478 0.000000 2.816716 2.955864 3.981543 3.601418 1.758692 2.349414 4.789100 3.089743 4.527230 4.911688 4.480277 3.948789 3.385916 4.664060 3.507700 3.073383 2.270481 5.467727 5.885810 4.843742 4.622292 0.985596 0.000000 4.306134 4.473801 5.435590 4.930557 3.099388 3.361373 5.921726 3.580182 5.803901 5.868565 5.368007 5.078861 4.663860 5.820883 4.436058 3.432269 2.495203 6.498098 7.021538 6.137389 6.030551 0.961084 1.542048 0.000000 3.573459 3.966818 3.410812 4.893890 2.845688 3.173510 5.543750 1.985580 3.030440 2.856358 1.964617 3.788161 3.812443 2.918876 3.367727 2.901095 3.142301 5.908812 5.824034 2.776915 2.981193 3.907743 3.418603 4.265755 0.000000 3.514148 3.709995 3.115130 4.896344 3.176955 3.649949 5.642818 2.306655 2.170059 3.046724 2.269526 3.275037 3.390398 2.884983 3.057726 3.116285 3.514952 6.057121 5.854936 1.816672 2.160980 4.421560 3.888352 4.932036 0.983779 0.000000 2.726772 3.233545 2.848299 4.010361 1.871199 2.274024 4.748743 2.193432 3.130879 2.818942 2.133802 3.642039 3.426267 2.709817 3.277539 2.929939 2.883019 5.191393 5.215259 2.992758 2.927150 3.217331 2.578786 3.599029 0.979235 1.537726 0.000000 3.507740 4.842256 3.673693 3.605833 2.771480 1.803722 2.986357 5.471904 6.163142 2.818624 3.162391 6.719348 6.150491 2.963860 6.509155 6.091266 5.647306 2.873878 3.262069 5.790121 5.245098 4.780812 3.985666 4.602809 4.128781 4.698055 3.489558 0.000000 3.485667 4.876158 3.579635 3.244191 3.121814 2.222019 2.216502 6.177633 6.457972 3.152384 3.699938 7.057396 6.408523 3.097592 6.969051 6.763874 6.310997 1.945558 2.423416 6.060273 5.389554 5.352188 4.490609 5.244988 4.788214 5.219012 4.105730 0.973802 0.000000 3.568606 4.885975 3.379391 3.920767 2.917391 2.096322 3.327983 5.209724 5.729253 1.884284 2.310704 6.518121 6.047511 2.199723 6.325219 5.941553 5.648490 3.165162 3.267010 5.235218 4.741140 5.097928 4.287430 5.013055 3.610644 4.126379 3.146353 0.978271 1.538584 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:-.612,-.3991,-1.0555;.5083,-.5526,-1.8903;-.9462,1.0181,-1.0072;-1.7388,-1.0509,-1.6419;-.3159,-.8982,.2611;-1.1202,-.9465,.8254;-3.3576,-.6145,-1.043;2.8486,.015,1.5753;2.263,1.8452,-1.059;-1.5357,1.9808,1.682;-.6116,1.8402,1.9637;3.2016,.3317,-1.4482;2.4209,-.1763,-1.7137;-1.4698,1.8772,.7202;3.439,-.0313,-.5684;3.4778,-.6192,1.1866;2.9663,-1.4498,1.1449;-4.1319,-.2801,-.552;-4.1221,.6668,-.7229;1.5959,2.4722,-.7014;.7585,2.1689,-1.08;1.6138,-2.7261,.8901;.8832,-2.1469,.5703;1.2469,-3.1861,1.65;1.1746,1.079,1.6635;1.4016,1.6902,.9268;.7113,.3455,1.2094;-2.5783,-.6332,1.8399;-3.286,-.591,1.1722;-2.3367,.303,1.9888; 0.6201270 0.3469458 0.3427123 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49869375086 -1012.49869375 1 1.009391299507e+03 -4.578544832459e+03 1.475937246311e+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. PT4057.800S Tue Aug 1 19:10:26 2023 -24.53345 -24.53236 -24.52907 -19.03391 -19.02116 -19.01611 -19.00977 -19.00711 -19.00455 -19.00396 -19.00021 -18.99955 -6.74317 -1.08462 -1.04325 -1.04013 -0.92452 -0.91572 -0.91102 -0.90436 -0.89810 -0.89339 -0.89035 -0.88371 -0.87722 -0.46525 -0.44402 -0.43621 -0.42490 -0.41899 -0.41817 -0.41475 -0.41285 -0.40856 -0.40434 -0.38660 -0.38065 -0.32890 -0.32148 -0.31363 -0.30722 -0.29957 -0.29644 -0.29351 -0.29228 -0.28408 -0.28107 -0.27636 -0.26890 -0.26285 -0.25830 -0.24580 -0.22775 -0.21817 -0.21431 -0.20875 -0.20664 -0.20399 -0.20209 -0.19739 -0.19099 0.09024 0.11008 0.12768 0.13264 0.16238 0.17128 0.17840 0.18961 0.19546 0.21142 0.21906 0.22299 0.22976 0.23832 0.24195 0.24627 0.24884 0.25765 0.26512 0.26764 0.27304 0.27729 0.28246 0.28678 0.29005 0.29913 0.30764 0.31228 0.31783 0.32210 0.32495 0.32635 0.33266 0.34120 0.34258 0.34781 0.35085 0.35538 0.35944 0.36478 0.36803 0.36895 0.37485 0.38173 0.38346 0.38698 0.38933 0.39313 0.40184 0.40583 0.41578 0.43008 0.43382 0.44776 0.45602 0.46058 0.46651 0.47453 0.48807 0.49499 0.51812 0.53334 0.53900 0.55095 0.55857 0.57583 0.59744 0.60438 0.60475 0.61020 0.61855 0.63160 0.63726 0.63931 0.64934 0.65578 0.66017 0.66692 0.67471 0.69077 0.69282 0.70386 0.70878 0.71818 0.73115 0.73744 0.75842 0.76756 0.77788 0.78657 0.79082 0.81777 0.83587 0.90986 1.05023 1.06089 1.06799 1.07591 1.08153 1.08688 1.09055 1.10248 1.10720 1.11442 1.11851 1.13071 1.13739 1.13947 1.14477 1.15609 1.17146 1.17560 1.18012 1.18502 1.19781 1.20313 1.21206 1.21395 1.23303 1.24081 1.26462 1.29955 1.32636 1.34268 1.35236 1.35911 1.37015 1.38437 1.40826 1.41604 1.42423 1.43631 1.44608 1.45387 1.46390 1.47525 1.47890 1.48259 1.49392 1.49841 1.50687 1.51746 1.53100 1.53613 1.54767 1.55620 1.56556 1.56961 1.57251 1.58670 1.58982 1.60589 1.61063 1.62992 1.63683 1.65063 1.65978 1.66820 1.68281 1.69032 1.70275 1.71470 1.73788 1.75895 1.76378 1.77698 1.79169 1.80066 1.82010 1.84617 1.85282 1.87721 1.88149 1.89264 1.91678 1.92787 1.95775 1.96845 2.07956 2.12906 2.15207 2.18890 2.22392 2.24374 2.27046 2.30543 2.31091 2.31587 2.34713 2.36232 2.36528 2.39050 2.40034 2.43508 2.44715 2.48726 2.49766 2.52377 2.52702 2.56995 2.58227 2.62345 2.63299 2.72072 2.76325 2.77110 2.78239 2.80238 2.81965 2.83517 2.84164 2.84330 2.86036 2.86773 2.89991 2.90785 2.95371 3.00261 3.17452 3.20097 3.20746 3.21054 3.21701 3.23397 3.23453 3.24224 3.24534 3.24966 3.26030 3.26303 3.26750 3.27753 3.29373 3.29929 3.32464 3.33435 3.36509 3.41884 3.43423 3.44050 3.45632 3.45811 3.47756 3.47844 3.53069 3.65333 3.78674 3.79876 3.81195 3.82207 3.84870 3.85977 3.86275 3.90196 3.92356 3.93333 3.94524 3.95553 3.96666 3.96838 3.98740 4.01175 4.01826 4.02486 4.02889 4.02993 4.03598 4.04423 4.04878 4.05781 4.06884 4.10061 4.20668 4.32489 4.34716 4.48557 4.75822 4.79421 5.11045 5.11655 5.14639 5.15455 5.15829 5.17532 5.18467 5.28014 5.29854 5.45065 5.45950 5.48605 5.48750 5.51586 5.53638 5.55312 5.56847 5.59620 5.73271 5.75006 5.75641 5.76931 5.77914 5.79364 5.80504 5.81059 5.88079 6.46000 6.46273 6.52399 6.55368 6.57907 6.59263 6.64232 6.72471 6.82463 14.68261 49.98751 49.99889 50.00911 50.03047 50.03599 50.04189 50.05299 50.07693 50.10852 66.94786 66.96995 66.98170 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 1.042680 -0.442975 -0.506656 -0.420749 -1.045538 0.500233 0.302657 0.328967 0.378604 -0.597358 0.327141 -0.676478 0.281465 0.273893 0.391482 -0.703757 0.370530 -0.590792 0.244980 -0.689988 0.285254 -0.658100 0.384291 0.246622 -0.791066 0.408896 0.373090 -0.759639 0.383674 0.358634 -1.00000 -2.8310 -0.6335 0.4087 2.9297 -130.1339 -100.0243 -101.7962 -6.6544 6.0639 -6.2599 -19.4824 10.6272 8.8552 -6.6544 6.0639 -6.2599 -47.4249 -38.2575 -13.8080 -16.6445 30.5421 -15.3889 0.6347 -9.8716 4.1152 13.3900 -3269.6666 -1144.7950 -1012.4602 -98.1195 21.2989 -7.1956 -57.0530 53.6855 -29.2337 -648.1699 -719.8238 -329.0766 12.1414 52.7734 -25.8417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986938 RMSD=2.455e-09 Dipole=-0.362447,-1.0925083,0.0600695 Quadrupole=10.5342066,-13.4310999,2.8968933,-8.4022893,-1.8298338,0.6528673 PG=C01 [X(B1F3H17O9)] 0 0.4954233227 -0.6338797221 0.9123841253 0 1.131158641 0.4222829708 1.5875017846 0 1.3179562798 -0.9943296702 -0.2347959485 0 0.4618939541 -1.7877165649 1.7526077479 0 -0.8183910425 -0.2270767024 0.4899034623 0 -1.3465488312 -0.984506663 0.1508308879 0 0.1496406221 -3.3650563782 0.9883386111 0 -1.0381430941 3.0080529802 -0.9457784064 0 2.110214327 2.182643787 -0.7497163705 0 -0.2159426098 -1.3971929678 -2.6823106983 0 -0.4549786378 -0.4513960433 -2.7198578097 0 1.5371152242 3.1215297355 0.7039630866 0 1.3691282402 2.3341326785 1.2423044332 0 0.472303156 -1.4029282152 -1.9994478416 0 0.6435662365 3.4334390686 0.4458671074 0 -1.0855431344 3.6193792087 -0.1887470308 0 -1.6090772561 3.124425514 0.4702196428 0 -0.0803728938 -4.1066635786 0.3970961631 0 0.6444120825 -4.1306936104 -0.2354249017 0 2.1745266064 1.5312495633 -1.4829300967 0 2.2181276475 0.6741376871 -1.0356592668 0 -2.3069732013 1.7846774264 1.5843224305 0 -1.7503598471 1.0193064304 1.3090261511 0 -3.212115005 1.4872372222 1.4581077897 0 -0.5654580885 1.3227625038 -1.8832721152 0 0.405719286 1.4793552369 -1.8939348238 0 -0.7041826322 0.8423021745 -1.0413606698 0 -2.0470166697 -2.3672209619 -0.7715895654 0 -1.5534216017 -3.1246724894 -0.4097588789 0 -1.5606852511 -2.1354414459 -1.5881522419 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:.4954,-.6339,.9124;1.1312,.4223,1.5875;1.318,-.9943,-.2348;.4619,-1.7877,1.7526;-.8184,-.2271,.4899;-1.3465,-.9845,.1508;.1496,-3.3651,.9883;-1.0381,3.0081,-.9458;2.1102,2.1826,-.7497;-.2159,-1.3972,-2.6823;-.455,-.4514,-2.7199;1.5371,3.1215,.704;1.3691,2.3341,1.2423;.4723,-1.4029,-1.9994;.6436,3.4334,.4459;-1.0855,3.6194,-.1887;-1.6091,3.1244,.4702;-.0804,-4.1067,.3971;.6444,-4.1307,-.2354;2.1745,1.5312,-1.4829;2.2181,.6741,-1.0357;-2.307,1.7847,1.5843;-1.7504,1.0193,1.309;-3.2121,1.4872,1.4581;-.5655,1.3228,-1.8833;.4057,1.4794,-1.8939;-.7042,.8423,-1.0414;-2.047,-2.3672,-.7716;-1.5534,-3.1247,-.4098;-1.5607,-2.1354,-1.5882; 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/ CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1080.7523131412 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) -0.0347202508 0.000000 1.405497 0.000000 1.456883 2.315697 0.000000 1.427739 2.315010 2.304795 0.000000 1.438780 2.329621 2.382823 2.380997 0.000000 2.023799 3.190943 2.692284 2.545840 0.983677 0.000000 2.754026 3.958069 2.912278 1.780340 3.321512 2.933772 0.000000 4.366723 4.220140 4.698486 5.703578 3.546200 4.151891 6.765217 0.000000 3.647319 3.085451 3.314510 4.974168 3.990005 4.773996 6.135280 3.260659 0.000000 3.743063 4.832854 2.916414 4.503385 3.434394 3.078193 4.180886 4.806012 4.686273 0.000000 3.758955 4.672525 3.100582 4.757032 3.238048 3.052861 4.754545 3.931314 4.171311 0.976258 0.000000 3.902776 2.869037 4.227245 5.133854 4.099682 5.047872 6.639409 3.060470 1.822946 5.912607 5.334490 0.000000 3.111480 1.957284 3.641855 4.251250 3.451252 4.424882 5.833730 3.322173 2.130799 5.642503 5.175448 0.968517 0.000000 3.011766 4.078197 1.999019 3.771749 3.040623 2.847279 3.589001 4.780002 4.135324 0.969545 1.511375 5.377079 5.027810 0.000000 4.096665 3.257014 4.530258 5.385262 3.941907 4.854467 6.837966 2.223910 2.268252 5.818871 5.130357 0.980985 1.539229 5.422116 0.000000 4.669278 4.276710 5.202426 5.949799 3.914992 4.623765 7.189823 0.974199 3.548487 5.669221 4.834806 2.814804 3.118522 5.561393 1.851250 0.000000 4.330045 4.007342 5.101835 5.482935 3.443565 4.129680 6.743509 1.531195 4.025957 5.685447 4.929000 3.154865 3.176537 5.561325 2.273870 0.976373 0.000000 3.557709 4.836965 3.470048 2.740252 3.950250 3.378123 0.975938 7.303412 6.757902 4.103944 4.818372 7.413313 6.655771 3.655005 7.574933 7.813150 7.391274 0.000000 3.683391 4.928446 3.207872 3.078170 4.231326 3.743209 1.525974 7.368670 6.501638 3.768221 4.573653 7.367097 6.671048 3.253014 7.594752 7.940942 7.629738 0.962275 0.000000 3.639327 3.427240 2.944504 4.941392 3.992661 4.625600 5.846464 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3.030440 2.856358 1.964617 3.788161 3.812443 2.918876 3.367727 2.901095 3.142301 5.908812 5.824034 2.776915 2.981193 3.907743 3.418603 4.265755 0.000000 3.514148 3.709995 3.115130 4.896344 3.176955 3.649949 5.642818 2.306655 2.170059 3.046724 2.269526 3.275037 3.390398 2.884983 3.057726 3.116285 3.514952 6.057121 5.854936 1.816672 2.160980 4.421560 3.888352 4.932036 0.983779 0.000000 2.726772 3.233545 2.848299 4.010361 1.871199 2.274024 4.748743 2.193432 3.130879 2.818942 2.133802 3.642039 3.426267 2.709817 3.277539 2.929939 2.883019 5.191393 5.215259 2.992758 2.927150 3.217331 2.578786 3.599029 0.979235 1.537726 0.000000 3.507740 4.842256 3.673693 3.605833 2.771480 1.803722 2.986357 5.471904 6.163142 2.818624 3.162391 6.719348 6.150491 2.963860 6.509155 6.091266 5.647306 2.873878 3.262069 5.790121 5.245098 4.780812 3.985666 4.602809 4.128781 4.698055 3.489558 0.000000 3.485667 4.876158 3.579635 3.244191 3.121814 2.222019 2.216502 6.177633 6.457972 3.152384 3.699938 7.057396 6.408523 3.097592 6.969051 6.763874 6.310997 1.945558 2.423416 6.060273 5.389554 5.352188 4.490609 5.244988 4.788214 5.219012 4.105730 0.973802 0.000000 3.568606 4.885975 3.379391 3.920767 2.917391 2.096322 3.327983 5.209724 5.729253 1.884284 2.310704 6.518121 6.047511 2.199723 6.325219 5.941553 5.648490 3.165162 3.267010 5.235218 4.741140 5.097928 4.287430 5.013055 3.610644 4.126379 3.146353 0.978271 1.538584 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:-.612,-.3991,-1.0555;.5083,-.5526,-1.8903;-.9462,1.0181,-1.0072;-1.7388,-1.0509,-1.6419;-.3159,-.8982,.2611;-1.1202,-.9465,.8254;-3.3576,-.6145,-1.043;2.8486,.015,1.5753;2.263,1.8452,-1.059;-1.5357,1.9808,1.682;-.6116,1.8402,1.9637;3.2016,.3317,-1.4482;2.4209,-.1763,-1.7137;-1.4698,1.8772,.7202;3.439,-.0313,-.5684;3.4778,-.6192,1.1866;2.9663,-1.4498,1.1449;-4.1319,-.2801,-.552;-4.1221,.6668,-.7229;1.5959,2.4722,-.7014;.7585,2.1689,-1.08;1.6138,-2.7261,.8901;.8832,-2.1469,.5703;1.2469,-3.1861,1.65;1.1746,1.079,1.6635;1.4016,1.6902,.9268;.7113,.3455,1.2094;-2.5783,-.6332,1.8399;-3.286,-.591,1.1722;-2.3367,.303,1.9888; 0.6201270 0.3469458 0.3427123 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 3.08D-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= 731 731 731 731 731 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50527291748 -1012.54938688379 -0.044113966311 -1012.54966055368 -0.000273669883 -1012.55011207242 -0.000451518750 -1012.55014439308 -0.000032320660 -1012.55014567517 -0.000001282086 -1012.55014582719 -0.000000152015 -1012.55014584766 -0.000000020474 -1012.55014584800 -0.000000000343 -1012.55014584818 -0.000000000182 -1012.55014585 10 1.009229975639e+03 -4.578961398485e+03 1.476463684108e+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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5.40707 5.41029 5.41451 5.42455 5.42988 5.44008 5.44603 5.45863 5.46260 5.48058 5.49671 5.50276 5.51242 5.53421 5.53793 5.54901 5.55491 5.56252 5.57055 5.57612 5.60187 5.63009 5.64823 5.65953 5.68009 5.69333 5.70833 5.71252 5.71655 5.72441 5.72860 5.74408 5.74716 5.76541 5.77568 5.78616 5.79878 5.80881 5.81425 5.82675 5.84927 5.87021 5.88477 5.90351 5.91632 5.92344 5.95036 5.97060 5.97845 6.01498 6.02034 6.03707 6.10102 6.23888 6.59192 6.62491 6.65558 6.65926 6.72100 6.74537 6.76837 6.77453 6.78216 6.80029 6.81103 6.84929 6.85674 6.87022 6.93196 6.98084 6.98191 7.03909 7.06508 7.08045 7.08448 7.08877 7.10219 7.11972 7.12626 7.13434 7.14307 7.14786 7.15573 7.17269 7.18136 7.19249 7.19823 7.21530 7.23300 7.24560 7.25512 7.28979 7.35399 7.44347 7.49924 7.52696 7.55198 7.58797 7.77612 8.17177 8.19704 14.46284 14.47164 14.47251 14.47926 14.49280 14.49555 14.49737 14.50040 14.50540 14.50784 14.51103 14.51801 14.52145 14.52535 14.52814 14.54090 14.54292 14.56040 14.56464 14.57219 14.58197 14.58358 14.59101 14.59600 14.64437 14.66471 14.73402 14.76899 14.77493 14.79578 14.81028 14.81655 14.81994 14.82457 14.83214 14.91156 15.09923 15.18522 15.18891 15.19971 15.20286 15.20523 15.20983 15.21419 15.21680 16.14979 19.46611 19.48690 19.49428 19.50376 19.51443 19.54211 19.54870 19.58364 19.59667 19.61787 19.63447 19.69620 19.70796 19.74961 19.79402 50.11183 50.14134 50.14929 50.15496 50.16726 50.17083 50.17973 50.18968 50.33436 67.12020 67.18329 67.19621 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 1.260823 -0.491163 -0.469588 -0.501432 -1.091519 0.448547 0.345217 0.302467 0.374783 -0.630575 0.307285 -0.697478 0.312056 0.288691 0.374981 -0.672535 0.368755 -0.609755 0.230182 -0.666126 0.260848 -0.744235 0.509565 0.221414 -0.803788 0.386575 0.418451 -0.746804 0.352352 0.362005 -1.00000 -2.6489 -0.5939 0.4765 2.7561 -127.7035 -98.8807 -100.8481 -6.0932 5.6658 -5.9121 -18.5594 10.2634 8.2960 -6.0932 5.6658 -5.9121 -44.2752 -36.1627 -12.7854 -15.8087 29.1746 -14.4569 0.8767 -9.4149 4.1761 13.1229 -3205.5382 -1133.0610 -1004.9747 -88.9357 19.3952 -6.6869 -54.4549 50.1318 -26.9177 -639.1719 -713.3249 -327.0869 10.9775 50.3522 -23.3416 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-169 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF30 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5501458 RMSD=4.508e-09 Dipole=-0.3681855,-1.0193786,0.0334648 Quadrupole=10.0019537,-12.8160017,2.814048,-7.8201095,-1.8371159,0.5354444 PG=C01 [X(B1F3H17O9)] 0 0.4954233227 -0.6338797221 0.9123841253 0 1.131158641 0.4222829708 1.5875017846 0 1.3179562798 -0.9943296702 -0.2347959485 0 0.4618939541 -1.7877165649 1.7526077479 0 -0.8183910425 -0.2270767024 0.4899034623 0 -1.3465488312 -0.984506663 0.1508308879 0 0.1496406221 -3.3650563782 0.9883386111 0 -1.0381430941 3.0080529802 -0.9457784064 0 2.110214327 2.182643787 -0.7497163705 0 -0.2159426098 -1.3971929678 -2.6823106983 0 -0.4549786378 -0.4513960433 -2.7198578097 0 1.5371152242 3.1215297355 0.7039630866 0 1.3691282402 2.3341326785 1.2423044332 0 0.472303156 -1.4029282152 -1.9994478416 0 0.6435662365 3.4334390686 0.4458671074 0 -1.0855431344 3.6193792087 -0.1887470308 0 -1.6090772561 3.124425514 0.4702196428 0 -0.0803728938 -4.1066635786 0.3970961631 0 0.6444120825 -4.1306936104 -0.2354249017 0 2.1745266064 1.5312495633 -1.4829300967 0 2.2181276475 0.6741376871 -1.0356592668 0 -2.3069732013 1.7846774264 1.5843224305 0 -1.7503598471 1.0193064304 1.3090261511 0 -3.212115005 1.4872372222 1.4581077897 0 -0.5654580885 1.3227625038 -1.8832721152 0 0.405719286 1.4793552369 -1.8939348238 0 -0.7041826322 0.8423021745 -1.0413606698 0 -2.0470166697 -2.3672209619 -0.7715895654 0 -1.5534216017 -3.1246724894 -0.4097588789 0 -1.5606852511 -2.1354414459 -1.5881522419