Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization acidity/ CONF29 water 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 scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4202,-1.3433,.3544;.5387,-1.59,-.6679;-1.6884,-1.2703,-.2631;-.4284,-2.4457,1.2236;-.0635,-.1243,1.0324;-.6646,.0464,1.791;2.4886,-1.9117,-.1789;-1.0805,1.791,-1.2638;1.7564,1.111,-2.1938;-3.3738,1.5432,.8591;-2.5717,1.8535,.3927;2.0603,2.348,-.9834;2.3334,1.7882,-.2242;-3.6387,.7599,.3662;1.1295,2.539,-.8005;-.9289,2.175,-.3738;-.5485,1.4257,.1241;3.3714,-1.8789,.2101;3.2688,-2.3416,1.0481;1.496,.3934,-2.8144;1.448,-.3878,-2.2533;2.6073,.7144,1.1731;1.6713,.4487,1.2469;3.0342,-.093,.839;-1.221,.8367,-2.787;-.2568,.6707,-2.8745;-1.5619,.0311,-2.3849;-1.9814,.3537,2.927;-2.3484,-.5296,3.0343;-2.5556,.7792,2.2542; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229253/Gau-8333.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229253/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF29 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 24 21 26 23 24 26 27 29 30 1.4232 1.4125 1.4038 1.4398 2.0359 0.9828 1.8608 1.8396 1.766 0.9653 0.9812 1.8029 1.7572 0.9838 0.9784 0.9626 1.7886 1.8411 0.982 0.9677 1.7833 0.9767 0.9627 1.9232 0.963 1.7756 0.9757 0.9725 0.9824 0.9627 0.9625 0.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 9 9 13 8 8 11 7 7 19 9 9 21 13 13 23 18 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 7 6 17 23 17 23 23 14 30 30 13 15 15 11 17 17 19 24 24 21 26 26 23 24 24 22 26 27 27 29 30 30 107.445 108.2141 108.5524 107.8233 112.6122 112.0106 120.0074 111.0408 114.2597 123.5197 94.1699 115.6374 92.4792 103.859 97.6036 100.2404 100.3349 95.8993 103.5289 99.8697 102.8478 90.0733 103.7077 90.1696 98.22 103.7281 99.7098 95.5782 94.3542 107.3506 102.7652 163.7974 95.0587 96.7556 104.0832 101.3235 94.0551 104.5545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 2 16 12 10 12 5 5 20 10 5 2 16 12 10 12 5 5 20 10 6 7 8 9 11 13 17 23 26 30 6 7 8 9 11 13 17 23 26 30 28 18 25 20 16 22 16 22 25 28 28 18 25 20 16 22 16 22 25 28 11 12 1 1 1 2 9 7 1 1 11 12 1 1 1 2 9 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.4954 170.6728 174.2955 170.5516 174.8505 183.945 172.4285 174.4279 172.3791 173.541 168.5483 182.7645 177.1003 182.7495 185.612 172.5884 171.6064 175.61 174.9186 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 23 23 1 1 6 6 17 17 1 1 17 17 23 23 14 14 30 30 11 11 14 14 13 13 15 15 9 9 15 15 11 11 17 17 7 19 9 9 21 21 13 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 20 20 20 20 22 22 2 2 2 5 5 5 5 5 5 5 5 5 18 18 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 24 24 25 25 25 25 24 24 7 7 7 6 17 23 6 17 23 6 17 23 19 24 8 11 8 11 8 11 13 24 13 24 13 24 29 30 29 30 29 30 8 17 8 17 6 29 6 29 21 26 21 26 23 24 23 24 26 27 26 27 22 22 8 27 8 27 18 18 -175.1911 -59.0128 62.7639 -175.7596 79.2404 -31.5792 65.4019 -39.5981 -150.4177 -56.3342 -161.3342 87.8462 36.6279 -59.9424 -18.239 81.0164 -132.5128 -33.2573 111.3557 -149.3889 97.0708 -10.4413 -118.0204 134.4676 -22.4604 -129.9725 21.1935 -83.7442 136.9043 31.9666 -129.8347 125.2276 26.9486 -75.5254 127.8797 25.4056 -30.2917 -131.5854 74.6577 -26.636 15.1401 112.2278 -89.3151 7.7725 -71.6888 32.3372 25.8358 129.8618 -152.8411 -48.4357 -61.5319 42.8734 31.5891 -72.289 -17.9901 -115.1317 86.5347 -10.6069 -99.3957 -0.6331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1068.4544455788 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= 1.19D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 39 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00059 0.00303 0.00349 0.00381 0.00436 0.00502 0.00586 0.00779 0.00876 0.00938 0.01074 0.01177 0.01293 0.01421 0.01563 0.02045 0.02149 0.02281 0.02416 0.03255 0.03572 0.03842 0.03924 0.04102 0.04329 0.04750 0.04813 0.05014 0.05063 0.05449 0.05528 0.05755 0.05837 0.05973 0.06117 0.06189 0.06357 0.06625 0.06748 0.06937 0.07096 0.07281 0.07402 0.07639 0.07780 0.08032 0.08406 0.08434 0.08594 0.09163 0.09224 0.09880 0.09890 0.10655 0.11353 0.12469 0.15369 0.15512 0.17383 0.20060 0.21815 0.29784 0.38884 0.41041 0.42962 0.44802 0.48072 0.49151 0.49667 0.49971 0.50450 0.50824 0.51281 0.51749 0.51870 0.53653 0.54685 0.54832 0.54932 0.54995 0.55236 0.55857 0.90423 -2.17459244e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.72837 2.71288 2.67428 2.70398 3.53688 1.85875 3.39821 3.42348 3.36819 1.83672 1.85053 3.56669 3.45671 1.85673 1.86067 1.82394 3.39214 3.37894 1.85630 1.84721 3.45640 1.86050 1.82419 3.58538 1.83332 3.50902 1.85375 1.84530 1.85361 1.83519 1.82398 1.86007 1.86053 1.88460 1.89899 1.87689 1.96419 1.97378 2.19665 1.96029 1.99890 2.11416 1.67352 2.05261 1.56523 1.83478 1.71624 1.91202 1.69770 1.61292 1.79804 1.91068 1.79319 1.65848 1.82886 1.57063 1.91972 1.81180 1.75818 1.59471 1.64580 1.86797 1.79904 2.85531 1.59643 1.56188 1.80197 1.90145 1.71729 1.83580 2.98531 2.88150 2.82341 3.01954 3.01659 2.99968 3.18811 3.05630 2.92553 3.03560 3.17500 3.12230 3.24163 3.08726 3.28364 3.28072 3.09701 3.03691 3.07266 3.02477 -3.14079 -1.12845 1.01999 -2.97173 1.42636 -0.41625 1.25354 -0.63155 -2.47416 -0.87775 -2.76284 1.67774 1.00402 -0.88552 -0.05988 1.87184 -2.10493 -0.17322 2.12192 -2.22955 1.67842 -0.19819 -2.05210 2.35448 -0.37499 -2.25160 0.06022 -1.83286 2.10925 0.21617 -2.60931 1.78080 -0.01194 -1.83542 1.93599 0.11250 -0.13716 -2.08251 1.75831 -0.18704 0.40495 2.02385 -1.39488 0.22402 -1.17763 0.63587 0.44465 2.25816 -2.94741 -1.14137 -1.27664 0.52939 0.02424 -1.82152 -0.27177 -1.82656 1.53668 -0.01812 -1.44301 0.27997 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00006 -0.00002 0.00007 -0.00024 -0.00000 0.00012 0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00001 -0.00000 0.00014 0.00007 0.00001 0.00000 -0.00009 -0.00001 0.00000 -0.00016 0.00001 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00005 0.00003 0.00000 -0.00001 0.00012 -0.00003 -0.00013 -0.00006 -0.00008 0.00008 0.00022 0.00002 -0.00008 -0.00017 -0.00003 -0.00002 0.00003 -0.00033 -0.00001 -0.00008 0.00001 -0.00006 0.00013 -0.00000 0.00021 -0.00006 -0.00003 -0.00002 0.00002 -0.00006 0.00001 -0.00003 -0.00001 -0.00005 -0.00006 -0.00004 0.00005 0.00001 0.00001 -0.00004 0.00016 0.00005 -0.00006 0.00007 -0.00003 0.00001 0.00007 0.00021 -0.00005 -0.00015 0.00020 -0.00009 0.00008 -0.00009 -0.00005 0.00011 -0.00010 -0.00005 -0.00009 -0.00007 0.00012 -0.00004 -0.00006 0.00012 -0.00004 -0.00010 0.00008 -0.00008 0.00039 0.00023 -0.00016 -0.00051 -0.00006 -0.00042 -0.00016 -0.00052 0.00007 0.00010 0.00010 0.00013 0.00011 0.00014 0.00038 0.00044 0.00020 0.00026 0.00042 0.00049 0.00057 0.00064 0.00039 0.00046 -0.00027 -0.00018 -0.00033 -0.00023 0.00003 -0.00001 0.00000 -0.00003 -0.00010 -0.00008 -0.00012 -0.00010 0.00008 0.00008 -0.00003 -0.00004 -0.00073 -0.00074 0.00011 0.00014 0.00010 0.00013 0.00057 0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00012 -0.00005 0.00000 -0.00001 0.00013 0.00013 -0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00011 -0.00002 -0.00004 -0.00004 0.00000 0.00005 0.00007 -0.00001 -0.00002 0.00004 0.00006 0.00000 -0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00012 -0.00002 0.00005 -0.00003 0.00002 0.00001 -0.00000 0.00000 -0.00005 -0.00001 -0.00002 0.00004 0.00008 0.00001 -0.00005 -0.00001 -0.00012 -0.00004 -0.00008 -0.00001 -0.00003 0.00003 -0.00005 0.00000 -0.00000 0.00000 0.00003 0.00010 -0.00016 -0.00001 0.00017 -0.00006 -0.00003 -0.00008 -0.00005 -0.00005 -0.00005 -0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00000 0.00003 -0.00002 0.00025 0.00013 0.00014 0.00020 0.00016 0.00021 0.00011 0.00016 0.00007 0.00006 0.00005 0.00005 0.00009 0.00008 -0.00005 -0.00011 -0.00011 -0.00016 -0.00004 -0.00009 -0.00007 -0.00009 -0.00006 -0.00007 0.00005 -0.00004 0.00004 -0.00005 0.00005 0.00002 0.00004 0.00002 0.00008 0.00008 0.00008 0.00009 -0.00013 -0.00014 -0.00014 -0.00015 -0.00024 -0.00024 0.00001 0.00003 -0.00002 0.00000 0.00017 0.00019 0.00003 -0.00005 -0.00002 0.00008 -0.00024 -0.00000 0.00011 0.00017 0.00001 0.00001 -0.00000 0.00012 0.00005 0.00001 0.00000 0.00000 0.00014 0.00004 0.00001 0.00001 -0.00009 -0.00000 0.00000 -0.00013 0.00002 -0.00006 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00003 0.00000 -0.00005 0.00003 -0.00000 -0.00001 0.00023 -0.00005 -0.00016 -0.00011 -0.00007 0.00013 0.00030 0.00001 -0.00010 -0.00013 0.00002 -0.00002 0.00003 -0.00031 0.00000 -0.00007 0.00000 -0.00006 0.00025 -0.00002 0.00025 -0.00009 -0.00001 -0.00001 0.00002 -0.00006 -0.00004 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00011 -0.00007 0.00008 0.00004 -0.00009 0.00010 -0.00008 0.00001 0.00006 0.00021 -0.00002 -0.00005 0.00004 -0.00011 0.00025 -0.00014 -0.00008 0.00003 -0.00015 -0.00010 -0.00014 -0.00007 0.00015 -0.00006 -0.00007 0.00014 -0.00006 -0.00010 0.00011 -0.00009 0.00064 0.00036 -0.00002 -0.00032 0.00010 -0.00021 -0.00006 -0.00036 0.00013 0.00016 0.00015 0.00017 0.00020 0.00023 0.00032 0.00034 0.00009 0.00010 0.00038 0.00040 0.00050 0.00056 0.00034 0.00039 -0.00022 -0.00021 -0.00029 -0.00028 0.00007 0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00005 -0.00006 -0.00017 -0.00018 -0.00097 -0.00097 0.00012 0.00017 0.00008 0.00013 0.00074 0.00073 2.72840 2.71283 2.67426 2.70405 3.53664 1.85875 3.39833 3.42364 3.36820 1.83673 1.85053 3.56681 3.45676 1.85673 1.86067 1.82394 3.39228 3.37898 1.85631 1.84722 3.45631 1.86050 1.82419 3.58525 1.83334 3.50897 1.85374 1.84532 1.85362 1.83520 1.82399 1.86007 1.86055 1.88460 1.89894 1.87692 1.96418 1.97378 2.19688 1.96024 1.99874 2.11405 1.67344 2.05274 1.56553 1.83479 1.71615 1.91189 1.69772 1.61290 1.79806 1.91037 1.79319 1.65841 1.82886 1.57056 1.91997 1.81178 1.75843 1.59463 1.64579 1.86796 1.79906 2.85525 1.59639 1.56183 1.80194 1.90144 1.71730 1.83578 2.98532 2.88150 2.82331 3.01947 3.01667 2.99971 3.18802 3.05640 2.92545 3.03561 3.17507 3.12251 3.24162 3.08721 3.28368 3.28062 3.09726 3.03677 3.07258 3.02480 -3.14094 -1.12855 1.01985 -2.97180 1.42651 -0.41631 1.25347 -0.63141 -2.47422 -0.87785 -2.76273 1.67764 1.00466 -0.88516 -0.05990 1.87152 -2.10484 -0.17342 2.12187 -2.22990 1.67855 -0.19803 -2.05195 2.35465 -0.37478 -2.25137 0.06054 -1.83252 2.10934 0.21627 -2.60892 1.78119 -0.01143 -1.83487 1.93632 0.11289 -0.13739 -2.08272 1.75802 -0.18732 0.40502 2.02386 -1.39483 0.22402 -1.17766 0.63588 0.44462 2.25815 -2.94746 -1.14144 -1.27681 0.52921 0.02327 -1.82249 -0.27165 -1.82639 1.53676 -0.01799 -1.44227 0.28070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001704 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.087280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 24 21 26 23 24 26 27 29 30 1.4438 1.4356 1.4152 1.4309 1.8716 0.9836 1.7983 1.8116 1.7824 0.972 0.9793 1.8874 1.8292 0.9825 0.9846 0.9652 1.795 1.7881 0.9823 0.9775 1.829 0.9845 0.9653 1.8973 0.9702 1.8569 0.981 0.9765 0.9809 0.9711 0.9652 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 9 9 13 8 8 11 7 7 19 9 9 21 13 13 23 18 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 7 6 17 23 17 23 23 14 30 30 13 15 15 11 17 17 19 24 24 21 26 26 23 24 24 22 26 27 27 29 30 30 106.6003 107.9798 108.8039 107.5379 112.5397 113.0895 125.859 112.3163 114.5288 121.1322 95.8853 117.6056 89.6812 105.1251 98.3334 109.5504 97.271 92.4136 103.0198 109.4739 102.7423 95.0238 104.7858 89.9902 109.9921 103.8085 100.7362 91.3703 94.2974 107.0267 103.0774 163.5971 91.4689 89.489 103.245 108.9449 98.3932 105.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 2 16 12 10 12 5 5 20 10 5 2 16 12 10 12 5 5 20 6 7 8 9 11 13 17 23 26 30 6 7 8 9 11 13 17 23 26 28 18 25 20 16 22 16 22 25 28 28 18 25 20 16 22 16 22 25 11 12 1 1 1 2 9 7 1 1 11 12 1 1 1 2 9 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.0976 161.7697 173.007 172.8379 171.8687 182.6652 175.1133 167.6205 173.9268 181.9143 178.8946 185.7319 176.887 188.1387 187.9715 177.4455 174.0023 176.0504 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 23 23 1 1 6 6 17 17 1 1 17 17 23 23 14 14 30 30 11 11 14 14 13 13 15 15 9 9 15 15 11 11 17 17 7 19 9 9 21 21 13 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 20 20 20 20 22 2 2 2 5 5 5 5 5 5 5 5 5 18 18 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 24 24 25 25 25 25 24 7 7 7 6 17 23 6 17 23 6 17 23 19 24 8 11 8 11 8 11 13 24 13 24 13 24 29 30 29 30 29 30 8 17 8 17 6 29 6 29 21 26 21 26 23 24 23 24 26 27 26 27 22 22 8 27 8 27 18 -179.9542 -64.6557 58.441 -170.2679 81.7246 -23.8494 71.8225 -36.185 -141.759 -50.2913 -158.2989 96.1272 57.5261 -50.7366 -3.4308 107.2483 -120.6038 -9.9247 121.5773 -127.7436 96.1664 -11.3554 -117.5765 134.9017 -21.4852 -129.007 3.4504 -105.0151 120.8511 12.3857 -149.5022 102.0323 -0.684 -105.1621 110.9239 6.4458 -7.8589 -119.319 100.7435 -10.7166 23.2016 115.9579 -79.9206 12.8357 -67.4734 36.4328 25.4767 129.383 -168.874 -65.3958 -73.1462 30.3319 1.3887 -104.3653 -15.5711 -104.6542 88.045 -1.0381 -82.6784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0332964951 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4202,-1.3433,.3544;.5387,-1.59,-.6679;-1.6884,-1.2703,-.2631;-.4284,-2.4457,1.2236;-.0635,-.1243,1.0324;-.6646,.0464,1.791;2.4886,-1.9117,-.1789;-1.0805,1.791,-1.2638;1.7564,1.111,-2.1938;-3.3738,1.5431,.8591;-2.5717,1.8535,.3927;2.0603,2.348,-.9834;2.3334,1.7882,-.2242;-3.6386,.7599,.3662;1.1295,2.539,-.8005;-.9289,2.175,-.3738;-.5485,1.4257,.1242;3.3714,-1.8789,.2101;3.2688,-2.3416,1.0481;1.496,.3934,-2.8144;1.448,-.3878,-2.2533;2.6073,.7144,1.1731;1.6713,.4487,1.2469;3.0342,-.093,.839;-1.221,.8367,-2.787;-.2568,.6707,-2.8745;-1.5619,.0311,-2.3849;-1.9814,.3537,2.927;-2.3484,-.5296,3.0344;-2.5556,.7792,2.2542; 0.000000 1.423178 0.000000 1.412478 2.286003 0.000000 1.403808 2.290209 2.275873 0.000000 1.439769 2.324279 2.373155 2.357665 0.000000 2.013666 3.189377 2.646008 2.566752 0.982784 0.000000 3.011353 2.035869 4.226754 3.280349 3.342950 4.202014 0.000000 3.588664 3.795789 3.277479 4.955960 3.158324 3.542391 5.255942 0.000000 4.153846 3.332664 4.611285 5.394577 3.904666 4.782594 3.705732 3.061886 0.000000 4.160552 5.239844 3.466315 4.971806 3.710516 3.232389 6.883339 3.134878 5.985456 0.000000 3.853595 4.759961 3.311839 4.875152 3.257545 2.976232 6.333203 2.229703 5.096414 0.978391 0.000000 4.644159 4.233548 5.259553 5.834673 3.832255 4.518807 4.356064 3.202114 1.757174 5.794116 4.857295 0.000000 4.209909 3.851052 5.052745 5.258245 3.313875 4.010311 3.703428 3.568673 2.161280 5.814208 4.944110 0.982006 0.000000 3.844773 4.903217 2.884646 4.617003 3.742588 3.374058 6.706506 3.203748 5.981884 0.962609 1.528089 6.068042 6.088575 0.000000 4.336824 4.173242 4.768615 5.601011 3.446184 4.018463 4.694939 2.378696 2.091309 4.901578 3.948698 0.967671 1.531444 5.221234 0.000000 3.628736 4.051645 3.529718 4.914548 2.830699 3.047486 5.330845 0.981154 3.413980 2.810134 1.841099 3.055601 3.288496 3.145287 2.133401 0.000000 2.781576 3.302162 2.952561 4.026286 1.860818 2.166671 4.522616 1.530645 3.283989 2.921647 2.085250 2.980460 2.925407 3.170283 2.215886 0.976740 0.000000 3.831923 2.979706 5.118168 3.973257 3.943811 4.742908 0.965258 5.954783 4.162463 7.591361 7.020266 4.583624 3.835839 7.491871 5.056234 5.938615 5.127722 0.000000 3.884118 3.311067 5.238408 3.702842 4.002673 4.661135 1.516233 6.429567 4.971646 7.697462 7.220788 5.251596 4.421410 7.602456 5.640441 6.327865 5.442278 0.962717 0.000000 4.090197 3.075403 4.406492 5.298042 4.183119 5.098909 3.639320 3.316043 0.983811 6.207422 5.381815 2.737068 3.058802 6.051072 2.965458 3.874423 3.725755 4.222301 5.053879 0.000000 3.347167 2.187643 3.817914 4.454720 3.626346 4.583493 2.776363 3.481340 1.531348 6.055236 5.308776 3.077703 3.104286 5.835521 3.283079 3.968692 3.595503 3.462786 4.246358 0.963043 0.000000 3.751002 3.602639 4.945142 4.382249 2.802951 3.396071 2.956044 4.549412 3.495299 6.046355 5.359868 2.760073 1.783338 6.297995 3.067294 4.126800 3.400782 2.869911 3.129282 4.151881 3.781401 0.000000 2.895229 3.017618 4.064832 3.575878 1.839608 2.431978 2.876122 3.959549 3.504891 5.177005 4.550428 2.955112 2.096796 5.391519 2.975752 3.516795 2.672630 3.063134 3.221364 4.065491 3.605721 0.975725 0.000000 3.705492 3.277130 4.990312 4.203848 3.103906 3.821855 2.154381 4.990166 3.504323 6.613557 5.950937 3.198113 2.271657 6.743697 3.639179 4.724451 3.956420 1.923186 2.270440 3.993761 3.487884 0.972493 1.522204 0.000000 3.906725 3.670990 3.320762 5.242814 4.105027 4.678948 5.302559 1.802911 3.048297 4.292759 3.601210 4.037844 4.484133 3.974078 3.516943 2.774915 3.045347 6.119416 6.705821 2.753131 2.984659 5.509376 4.978839 5.667379 0.000000 3.809082 3.257727 3.554717 5.151281 3.991668 4.724752 4.633798 2.127875 2.170241 4.941363 4.175229 3.429050 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2.176649 5.099796 3.391242 2.997216 6.809795 6.717021 6.500418 6.140741 5.275279 4.357875 5.831741 5.215156 5.621374 4.802939 0.981575 1.537759 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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1.548599 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:.096,-1.3218,-.835;1.4451,-.8484,-1.0361;-.6874,-.8007,-1.9192;.1055,-2.7319,-.9548;-.3657,-.8702,.4419;-1.2182,-1.2876,.6997;2.9111,-1.2126,.069;-1.1941,2.007,-.4891;1.8023,2.195,-.1283;-3.9206,.7471,.7665;-3.0547,1.1853,.6003;1.1461,2.4924,1.5531;1.3521,1.607,1.9253;-4.3922,.7942,-.0743;.2206,2.3955,1.2538;-1.359,1.7278,.435;-.9756,.8213,.4597;3.5876,-1.1984,.7667;3.7557,-2.1279,.9658;2.0521,1.9562,-1.048;1.9824,.9887,-1.0631;1.4938,-.1562,2.3908;.7991,-.4534,1.7653;2.3155,-.4938,1.9853;-.5015,2.044,-2.2444;.4156,2.132,-1.9077;-.6253,1.0826,-2.3042;-2.8591,-1.7777,1.1939;-3.2139,-2.3906,.538;-3.3205,-.9247,1.0259; 0.4979452 0.3888056 0.3407851 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= 1.35D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 -1.01672778e+00 -1.68446928e+00 -1.00829449e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.003568716 0.008325920 0.001579471 0.008700770 -0.000946783 -0.006908231 -0.008795597 0.001619346 -0.005079420 -0.000191926 -0.009590528 0.007546128 0.001693952 0.003904320 0.000970067 0.000408805 -0.001012761 -0.001265400 -0.005702097 0.000305818 -0.002662493 -0.000327755 0.000562294 -0.001301421 0.001003259 0.001400083 0.000874919 -0.001862722 0.001572150 0.002510072 0.003205109 0.001517307 -0.001720444 0.001959893 0.001459308 -0.002116569 0.001128721 -0.001025126 0.002048054 -0.001713428 -0.002544625 -0.001566823 -0.004528023 0.001138700 0.000908528 0.000282653 0.002863685 -0.000198135 0.001581625 -0.003761214 0.002253534 0.002861267 0.001917159 -0.000645386 0.000882618 -0.001926638 0.002801439 0.000138264 0.000750891 -0.003576547 -0.000769175 -0.004569268 0.003418764 0.002272034 0.003158586 0.000775095 -0.005374300 -0.001655512 -0.000296045 0.002008155 -0.002671985 -0.000774348 -0.001465734 0.002607567 -0.001379083 0.002144284 -0.000083669 -0.000676498 -0.001950525 -0.003456306 0.002000026 0.001047569 0.001742193 0.002483702 -0.000931872 -0.002885720 0.001304799 -0.001274541 0.001284806 -0.001307756 0.009590528 0.003041416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59497510537 -1012.59497534927 -0.000000243898 -1012.59497534969 -0.000000000417 -1012.59497535225 -0.000000002563 -1012.59497535229 -0.000000000036 -1012.59497535 5 1.009313311447e+03 -4.553010577969e+03 1.463063964423e+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) PT30982.700S Tue Aug 1 18:56:47 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 1.051400 -0.502726 -0.469520 -0.468108 -0.997506 0.470298 0.320583 0.418997 0.423346 -0.664067 0.386736 -0.781726 0.422713 0.295456 0.346437 -0.824757 0.384899 -0.637052 0.306982 -0.734996 0.313407 -0.789865 0.379108 0.383452 -0.729256 0.405543 0.308407 -0.752068 0.317645 0.416239 -1.00000 -24.64726 -24.63744 -24.63389 -19.12817 -19.12280 -19.12250 -19.11841 -19.11612 -19.11541 -19.11077 -19.11044 -19.10619 -6.84916 -1.19285 -1.15213 -1.14508 -1.02244 -1.01766 -1.01485 -1.00699 -1.00550 -1.00295 -0.99580 -0.99213 -0.98366 -0.57328 -0.53879 -0.53482 -0.53136 -0.52691 -0.52474 -0.52242 -0.51809 -0.51582 -0.51018 -0.49314 -0.48892 -0.43364 -0.42362 -0.41976 -0.41423 -0.41085 -0.40465 -0.40227 -0.40097 -0.39825 -0.39438 -0.38847 -0.37942 -0.37774 -0.36514 -0.35059 -0.32436 -0.32353 -0.32118 -0.31879 -0.31735 -0.31578 -0.31325 -0.30924 -0.30766 -0.00272 0.01852 0.02785 0.03256 0.06437 0.07446 0.08228 0.08362 0.08870 0.10526 0.11872 0.12710 0.12932 0.13386 0.13814 0.14300 0.14470 0.15370 0.15958 0.16441 0.16651 0.17344 0.17914 0.18539 0.19204 0.19828 0.20227 0.20365 0.21006 0.21621 0.21821 0.22695 0.22940 0.23603 0.24173 0.24567 0.25305 0.25471 0.25937 0.26450 0.26610 0.26876 0.27187 0.27653 0.28018 0.28623 0.29078 0.29596 0.30233 0.30712 0.30948 0.31872 0.31929 0.32706 0.34011 0.35527 0.36305 0.36980 0.38184 0.38838 0.40350 0.41878 0.42494 0.43498 0.44874 0.45678 0.48324 0.48560 0.50269 0.50510 0.51618 0.52173 0.53261 0.53732 0.53789 0.54547 0.55207 0.56915 0.57330 0.58714 0.59290 0.59523 0.60818 0.62118 0.63538 0.63976 0.64714 0.67160 0.67424 0.68932 0.69695 0.70934 0.76968 0.80477 0.94480 0.95602 0.96679 0.97112 0.97894 0.98293 0.99863 1.00591 1.00766 1.01662 1.01889 1.02668 1.03563 1.04667 1.05084 1.06097 1.06869 1.07837 1.08660 1.09764 1.10316 1.10886 1.11230 1.12171 1.13679 1.15028 1.17724 1.18124 1.22864 1.23833 1.25206 1.26302 1.27734 1.28529 1.30598 1.31068 1.31956 1.32417 1.33343 1.34229 1.35737 1.36175 1.36833 1.37134 1.37821 1.39293 1.39643 1.39954 1.40681 1.41387 1.42271 1.43370 1.44691 1.45506 1.46991 1.47355 1.47452 1.48270 1.50271 1.51279 1.52844 1.53483 1.53981 1.54582 1.56962 1.58392 1.59730 1.60990 1.61974 1.63411 1.64270 1.66298 1.67701 1.68988 1.70214 1.71510 1.72671 1.75603 1.75928 1.76635 1.77784 1.81303 1.85813 1.88017 2.01077 2.02753 2.03149 2.05313 2.08917 2.14052 2.17321 2.19913 2.22377 2.24843 2.25407 2.28658 2.30086 2.31987 2.32692 2.34401 2.36563 2.38458 2.41143 2.42497 2.45325 2.49760 2.52448 2.56760 2.60525 2.62017 2.64566 2.68389 2.68969 2.71673 2.72468 2.73263 2.73876 2.74931 2.76939 2.78888 2.80543 2.81351 2.82430 2.89494 3.07203 3.08668 3.08782 3.09555 3.10378 3.11233 3.11832 3.13021 3.13781 3.14394 3.14568 3.14919 3.15753 3.16278 3.17301 3.18475 3.21032 3.22139 3.25065 3.30931 3.32314 3.32513 3.33769 3.35407 3.36387 3.38670 3.39990 3.55456 3.67235 3.69826 3.70373 3.72324 3.74111 3.75390 3.76810 3.79062 3.81060 3.81472 3.81831 3.84658 3.85621 3.85935 3.88041 3.89467 3.90675 3.91161 3.92085 3.93205 3.93999 3.94620 3.94935 3.95608 3.96723 4.00182 4.10334 4.21074 4.23692 4.37479 4.65447 4.66696 5.00630 5.01375 5.02653 5.04803 5.04988 5.05317 5.06714 5.16536 5.20653 5.33729 5.36425 5.37622 5.38556 5.42851 5.43875 5.45103 5.45859 5.50096 5.63776 5.64403 5.66278 5.68110 5.69229 5.70637 5.72537 5.74499 5.77865 6.34404 6.35132 6.37969 6.42211 6.44737 6.46827 6.54155 6.63760 6.67600 14.56998 49.87859 49.89263 49.90453 49.91466 49.92377 49.93545 49.94739 49.97215 49.99814 66.84053 66.86483 66.87314 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 1.072608 -0.503569 -0.482358 -0.461476 -0.974253 0.487566 0.324932 0.395450 0.394191 -0.722807 0.417152 -0.783470 0.398313 0.307362 0.370916 -0.843543 0.421099 -0.673713 0.319516 -0.719229 0.306121 -0.785964 0.386767 0.383031 -0.733612 0.379934 0.325836 -0.744150 0.314428 0.422923 -1.00000 -1.64790035e+00 -1.89286732e+00 -6.60866123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1885 -4.8112 -1.6798 6.5964 -95.4219 -111.2597 -118.2087 -10.1870 9.1265 -2.8477 12.8749 -2.9630 -9.9120 -10.1870 9.1265 -2.8477 -65.1005 -61.9768 -23.8894 -6.8513 -68.0199 -49.9188 5.5839 -26.4827 10.4741 -12.6945 -2186.8371 -1577.2619 -1214.2649 -74.4384 239.5764 -90.3133 -38.9004 -33.7796 55.5878 -535.5147 -618.1246 -538.1060 -20.0599 34.7414 -38.6642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5949754 6.239E-9 6.402E-6 10.9424931,-3.2550565,-7.6874366,-7.9393164,3.4882394,-3.6554828 C01 [X(B1F3H17O9)] -1.8550006 -1.3115859 1.2545843 -0.000004529 -0.000013218 -0.000011350 0.000005804 -0.000003163 0.000003584 -0.000008301 0.000005841 -0.000003356 0.000000709 -0.000003910 -0.000001155 0.000001570 0.000022806 0.000012480 -0.000002370 -0.000006131 0.000000442 -0.000005048 -0.000004920 -0.000007149 -0.000002025 0.000005638 0.000003863 0.000001261 -0.000002222 -0.000004922 -0.000001628 0.000007116 0.000010817 0.000006332 -0.000000575 0.000001237 0.000010232 -0.000000924 -0.000002305 0.000001749 0.000000262 0.000006664 0.000001633 0.000000516 0.000003524 -0.000010514 0.000003711 0.000003851 0.000006373 0.000007496 0.000000166 -0.000007392 -0.000007299 0.000001338 0.000002468 0.000003969 -0.000003651 -0.000001595 -0.000007781 -0.000006788 -0.000007288 0.000009929 -0.000016581 -0.000005398 -0.000006081 0.000008476 -0.000000728 0.000000002 -0.000002168 0.000013378 -0.000004725 0.000000650 0.000002380 -0.000006946 -0.000005492 -0.000013182 0.000007553 -0.000004054 0.000008492 -0.000000435 0.000001830 -0.000002722 -0.000003635 0.000005295 0.000008594 0.000000633 -0.000005602 0.000000867 -0.000002893 0.000004686 0.000000878 -0.000000613 0.000005672 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:-.2883,-1.5121,.17;.8577,-1.6804,-.692;-1.4419,-1.4758,-.6837;-.396,-2.6649,.9836;-.1254,-.3066,.9235;-.7979,-.2177,1.6358;2.6408,-1.7967,-.1353;-1.1457,1.6389,-1.3138;1.7128,1.0541,-2.1081;-3.1048,2.222,1.2199;-2.3794,2.1963,.5546;1.8704,2.4282,-.9109;2.1779,1.8927,-.1469;-3.8934,1.9338,.7439;.9038,2.4738,-.7731;-.9032,1.9933,-.4337;-.5891,1.1919,.0441;3.5538,-1.6053,.1374;3.7497,-2.2597,.8194;1.525,.2779,-2.6805;1.412,-.4518,-2.0513;2.4285,.7555,1.2636;1.5178,.3927,1.2282;2.9745,.0137,.9392;-1.2878,.4688,-2.7879;-.3127,.44,-2.8911;-1.4687,-.2644,-2.1774;-2.0788,.1926,2.8052;-2.7117,-.535,2.8449;-2.5282,.897,2.2849; Gaussian 16 GINC-CIBELES25 LAMSABHI Optimization acidity/ CONF29 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2883,-1.5121,.17;.8577,-1.6804,-.692;-1.4419,-1.4758,-.6837;-.396,-2.6649,.9836;-.1254,-.3066,.9235;-.7979,-.2177,1.6358;2.6408,-1.7967,-.1353;-1.1458,1.6389,-1.3138;1.7128,1.0541,-2.108;-3.1048,2.222,1.2199;-2.3794,2.1963,.5546;1.8704,2.4282,-.9109;2.1779,1.8927,-.1469;-3.8934,1.9338,.7439;.9038,2.4738,-.7731;-.9032,1.9933,-.4337;-.5891,1.1919,.0441;3.5538,-1.6053,.1374;3.7497,-2.2597,.8194;1.525,.2779,-2.6805;1.412,-.4518,-2.0513;2.4285,.7555,1.2636;1.5178,.3927,1.2282;2.9745,.0137,.9392;-1.2878,.4688,-2.7879;-.3127,.44,-2.8911;-1.4687,-.2644,-2.1774;-2.0788,.1926,2.8052;-2.7117,-.535,2.8449;-2.5282,.897,2.2849; Optimization acidity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 5 5 5 6 7 8 8 9 9 10 10 10 11 12 12 13 16 18 18 20 20 22 22 25 25 28 28 2 3 4 5 7 6 17 23 28 18 16 25 12 20 11 14 30 16 13 15 22 17 19 24 21 26 23 24 26 27 29 30 1.4438 1.4356 1.4152 1.4309 1.8716 0.9836 1.7983 1.8116 1.7824 0.972 0.9793 1.8874 1.8292 0.9825 0.9846 0.9652 1.795 1.7881 0.9823 0.9775 1.829 0.9845 0.9653 1.8973 0.9702 1.8569 0.981 0.9765 0.9809 0.9711 0.9652 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 17 11 11 14 9 9 13 8 8 11 7 7 19 9 9 21 13 13 23 18 8 8 26 6 6 29 1 1 1 1 1 1 2 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 28 28 28 3 4 5 4 5 5 7 6 17 23 17 23 23 14 30 30 13 15 15 11 17 17 19 24 24 21 26 26 23 24 24 22 26 27 27 29 30 30 106.6003 107.9798 108.8039 107.5379 112.5397 113.0895 125.859 112.3163 114.5288 121.1322 95.8853 117.6056 89.6812 105.1251 98.3334 109.5504 97.271 92.4136 103.0198 109.4739 102.7423 95.0238 104.7858 89.9902 109.9921 103.8085 100.7362 91.3703 94.2974 107.0267 103.0774 163.5971 91.4689 89.489 103.245 108.9449 98.3932 105.1835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 2 16 12 10 12 5 5 20 10 5 2 16 12 10 12 5 5 20 10 6 7 8 9 11 13 17 23 26 30 6 7 8 9 11 13 17 23 26 30 28 18 25 20 16 22 16 22 25 28 28 18 25 20 16 22 16 22 25 28 11 12 1 1 1 2 9 7 1 1 11 12 1 1 1 2 9 7 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.0459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.0976 161.7697 173.007 172.8379 171.8687 182.6652 175.1133 167.6205 173.9268 181.9143 178.8946 185.7319 176.887 188.1387 187.9715 177.4455 174.0023 176.0504 173.3066 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 23 23 1 1 6 6 17 17 1 1 17 17 23 23 14 14 30 30 11 11 14 14 13 13 15 15 9 9 15 15 11 11 17 17 7 19 9 9 21 21 13 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 20 20 20 20 22 22 2 2 2 5 5 5 5 5 5 5 5 5 18 18 16 16 16 16 16 16 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 28 28 28 28 20 20 20 20 22 22 22 22 25 25 25 25 24 24 25 25 25 25 24 24 7 7 7 6 17 23 6 17 23 6 17 23 19 24 8 11 8 11 8 11 13 24 13 24 13 24 29 30 29 30 29 30 8 17 8 17 6 29 6 29 21 26 21 26 23 24 23 24 26 27 26 27 22 22 8 27 8 27 18 18 -179.9542 -64.6557 58.441 -170.2679 81.7246 -23.8494 71.8225 -36.185 -141.759 -50.2913 -158.2989 96.1272 57.5261 -50.7366 -3.4308 107.2483 -120.6038 -9.9247 121.5773 -127.7436 96.1664 -11.3554 -117.5765 134.9017 -21.4852 -129.007 3.4504 -105.0151 120.8511 12.3857 -149.5022 102.0323 -0.684 -105.1621 110.9239 6.4458 -7.8589 -119.319 100.7435 -10.7166 23.2016 115.9579 -79.9206 12.8357 -67.4734 36.4328 25.4767 129.383 -168.874 -65.3958 -73.1462 30.3319 1.3887 -104.3653 -15.5711 -104.6542 88.045 -1.0381 -82.6784 16.0409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00025 0.00114 0.00160 0.00177 0.00183 0.00204 0.00265 0.00330 0.00401 0.00451 0.00480 0.00521 0.00548 0.00624 0.00636 0.00697 0.00702 0.00748 0.00805 0.00849 0.00881 0.00939 0.01049 0.01078 0.01096 0.01163 0.01207 0.01261 0.01295 0.01364 0.01413 0.01567 0.01639 0.01663 0.01698 0.01777 0.01856 0.01982 0.02009 0.02057 0.02142 0.02565 0.02818 0.02916 0.03333 0.03778 0.04768 0.05123 0.05654 0.05747 0.06112 0.06486 0.06534 0.06979 0.07216 0.08445 0.09824 0.10573 0.12991 0.14545 0.15146 0.20567 0.23039 0.28772 0.32488 0.38185 0.42693 0.43621 0.44251 0.44697 0.45482 0.45705 0.46073 0.46895 0.47050 0.47813 0.49311 0.49424 0.49992 0.52565 0.52617 0.52662 0.52812 Angle between quadratic step and forces= 72.37 degrees. 1 2 0.00079027 0.00000038 0.00000035 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.72837 2.71288 2.67428 2.70398 3.53688 1.85875 3.39821 3.42348 3.36819 1.83672 1.85053 3.56669 3.45671 1.85673 1.86067 1.82394 3.39214 3.37894 1.85630 1.84721 3.45640 1.86050 1.82419 3.58538 1.83332 3.50902 1.85375 1.84530 1.85361 1.83519 1.82398 1.86007 1.86053 1.88460 1.89899 1.87689 1.96419 1.97378 2.19665 1.96029 1.99890 2.11416 1.67352 2.05261 1.56523 1.83478 1.71624 1.91202 1.69770 1.61292 1.79804 1.91068 1.79319 1.65848 1.82886 1.57063 1.91972 1.81180 1.75818 1.59471 1.64580 1.86797 1.79904 2.85531 1.59643 1.56188 1.80197 1.90145 1.71729 1.83580 2.98531 2.88150 2.82341 3.01954 3.01659 2.99968 3.18811 3.05630 2.92553 3.03560 3.17500 3.12230 3.24163 3.08726 3.28364 3.28072 3.09701 3.03691 3.07266 3.02477 -3.14079 -1.12845 1.01999 -2.97173 1.42636 -0.41625 1.25354 -0.63155 -2.47416 -0.87775 -2.76284 1.67774 1.00402 -0.88552 -0.05988 1.87184 -2.10493 -0.17322 2.12192 -2.22955 1.67842 -0.19819 -2.05210 2.35448 -0.37499 -2.25160 0.06022 -1.83286 2.10925 0.21617 -2.60931 1.78080 -0.01194 -1.83542 1.93599 0.11250 -0.13716 -2.08251 1.75831 -0.18704 0.40495 2.02385 -1.39488 0.22402 -1.17763 0.63587 0.44465 2.25816 -2.94741 -1.14137 -1.27664 0.52939 0.02424 -1.82152 -0.27177 -1.82656 1.53668 -0.01812 -1.44301 0.27997 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00007 -0.00005 0.00002 -0.00016 0.00055 -0.00031 0.00000 -0.00002 0.00050 0.00047 -0.00002 0.00001 0.00001 0.00027 0.00007 -0.00000 0.00002 0.00021 0.00003 0.00000 -0.00035 0.00003 -0.00039 -0.00003 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00084 -0.00011 -0.00017 -0.00056 -0.00019 0.00044 0.00086 -0.00004 -0.00037 -0.00020 0.00041 -0.00010 0.00006 -0.00056 0.00002 0.00002 -0.00001 0.00011 0.00103 -0.00009 0.00037 0.00007 -0.00019 -0.00010 0.00004 0.00020 -0.00024 -0.00004 -0.00005 0.00050 0.00044 0.00004 -0.00012 -0.00038 -0.00029 -0.00033 0.00006 0.00003 -0.00023 0.00024 0.00009 -0.00015 0.00010 -0.00041 -0.00017 -0.00004 -0.00027 -0.00034 0.00057 -0.00044 0.00012 -0.00025 0.00021 0.00022 0.00022 -0.00021 0.00020 -0.00045 -0.00025 0.00016 -0.00049 -0.00024 0.00017 -0.00048 0.00170 0.00067 0.00018 -0.00031 0.00039 -0.00010 -0.00011 -0.00060 0.00046 0.00065 0.00020 0.00039 0.00038 0.00057 0.00082 0.00047 0.00047 0.00012 0.00129 0.00094 0.00090 0.00093 0.00053 0.00056 -0.00043 -0.00114 -0.00072 -0.00143 -0.00025 -0.00015 -0.00030 -0.00021 -0.00006 -0.00007 -0.00010 -0.00010 -0.00026 -0.00028 -0.00034 -0.00036 -0.00149 -0.00162 0.00027 0.00033 0.00019 0.00025 0.00150 0.00129 -0.00001 0.00002 0.00001 0.00007 -0.00005 0.00002 -0.00016 0.00055 -0.00031 0.00000 -0.00002 0.00050 0.00047 -0.00002 0.00001 0.00001 0.00027 0.00007 -0.00000 0.00002 0.00021 0.00003 0.00000 -0.00035 0.00003 -0.00039 -0.00003 0.00002 0.00004 0.00001 0.00000 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00084 -0.00011 -0.00017 -0.00056 -0.00019 0.00044 0.00086 -0.00004 -0.00037 -0.00020 0.00041 -0.00010 0.00006 -0.00056 0.00002 0.00002 -0.00001 0.00011 0.00103 -0.00009 0.00037 0.00007 -0.00019 -0.00010 0.00004 0.00020 -0.00024 -0.00004 -0.00005 0.00050 0.00044 0.00004 -0.00012 -0.00038 -0.00029 -0.00033 0.00006 0.00003 -0.00023 0.00024 0.00009 -0.00015 0.00010 -0.00041 -0.00017 -0.00004 -0.00027 -0.00034 0.00057 -0.00044 0.00012 -0.00025 0.00021 0.00022 0.00022 -0.00021 0.00020 -0.00045 -0.00025 0.00016 -0.00049 -0.00024 0.00017 -0.00048 0.00170 0.00067 0.00018 -0.00031 0.00039 -0.00010 -0.00011 -0.00060 0.00046 0.00065 0.00020 0.00039 0.00038 0.00057 0.00082 0.00047 0.00047 0.00012 0.00129 0.00094 0.00090 0.00093 0.00053 0.00056 -0.00043 -0.00114 -0.00072 -0.00143 -0.00025 -0.00015 -0.00030 -0.00021 -0.00006 -0.00007 -0.00010 -0.00010 -0.00026 -0.00028 -0.00034 -0.00036 -0.00149 -0.00162 0.00027 0.00033 0.00019 0.00025 0.00150 0.00129 2.72837 2.71289 2.67429 2.70405 3.53683 1.85877 3.39805 3.42403 3.36788 1.83673 1.85051 3.56719 3.45719 1.85671 1.86068 1.82394 3.39241 3.37901 1.85629 1.84723 3.45660 1.86053 1.82419 3.58503 1.83335 3.50863 1.85371 1.84532 1.85365 1.83520 1.82399 1.86006 1.86057 1.88458 1.89899 1.87690 1.96416 1.97379 2.19749 1.96018 1.99873 2.11359 1.67332 2.05304 1.56609 1.83474 1.71588 1.91181 1.69811 1.61282 1.79810 1.91012 1.79321 1.65850 1.82884 1.57074 1.92075 1.81171 1.75855 1.59479 1.64562 1.86787 1.79908 2.85551 1.59619 1.56184 1.80192 1.90195 1.71773 1.83584 2.98520 2.88112 2.82313 3.01921 3.01665 2.99971 3.18788 3.05654 2.92562 3.03545 3.17511 3.12189 3.24146 3.08722 3.28337 3.28038 3.09758 3.03647 3.07278 3.02453 -3.14059 -1.12823 1.02020 -2.97195 1.42656 -0.41670 1.25329 -0.63139 -2.47465 -0.87799 -2.76266 1.67726 1.00572 -0.88485 -0.05970 1.87152 -2.10455 -0.17332 2.12181 -2.23015 1.67888 -0.19754 -2.05189 2.35487 -0.37461 -2.25103 0.06104 -1.83239 2.10972 0.21629 -2.60802 1.78174 -0.01104 -1.83449 1.93651 0.11306 -0.13759 -2.08365 1.75759 -0.18847 0.40470 2.02369 -1.39518 0.22381 -1.17769 0.63581 0.44456 2.25806 -2.94767 -1.14165 -1.27698 0.52903 0.02275 -1.82314 -0.27150 -1.82623 1.53687 -0.01787 -1.44151 0.28125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003869 0.000790 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.692516e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.0608706395 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) -0.0332976540 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.443792 0.000000 1.435593 2.308630 0.000000 1.415169 2.312713 2.299570 0.000000 1.430884 2.337471 2.383941 2.374526 0.000000 2.020834 3.209242 2.716212 2.564310 0.983609 0.000000 2.958628 1.871637 4.131804 3.350737 3.315624 4.177848 0.000000 3.586787 3.926557 3.191491 4.935849 3.135486 3.502554 5.246907 0.000000 3.972253 3.195937 4.287293 5.276022 3.797483 4.683744 3.588929 3.023916 0.000000 4.793599 5.880965 4.479155 5.592457 3.919003 3.383368 7.141346 3.255389 5.970659 0.000000 4.274680 5.202107 3.987072 5.267784 3.388392 3.081843 6.451579 2.307285 5.014047 0.984624 0.000000 4.620981 4.237214 5.124801 5.887700 3.850630 4.539395 4.364035 3.143662 1.829214 5.416279 4.501419 0.000000 4.216015 3.848059 4.973690 5.354878 3.359759 4.060416 3.718415 3.531654 2.183068 5.466588 4.620965 0.982310 0.000000 5.020002 6.139808 4.435461 5.782524 4.387429 3.873879 7.575335 3.445397 6.351162 0.965186 1.548228 6.017061 6.136463 0.000000 4.265804 4.155240 4.594446 5.584022 3.415859 3.992785 4.654172 2.278146 2.110007 4.483776 3.552340 0.977502 1.533979 5.060244 0.000000 3.609738 4.082130 3.519547 4.895419 2.781479 3.030282 5.197461 0.979258 3.244857 2.762931 1.788056 2.847807 3.096070 3.214291 1.900333 0.000000 2.723528 3.299266 2.893688 3.974259 1.798258 2.136341 4.404101 1.534133 3.154290 2.961848 2.115366 2.913707 2.860732 3.458154 2.130657 0.984537 0.000000 3.843369 2.821874 5.064393 4.176113 3.980132 4.807077 0.971952 5.892058 3.937479 7.756139 7.059015 4.494578 3.769617 8.267687 4.948773 5.756856 4.999658 0.000000 4.157610 3.314183 5.461329 4.168627 4.340732 5.051397 1.534738 6.611711 4.868319 8.199431 7.582374 5.338716 4.543925 8.718286 5.748159 6.427155 5.598180 0.965319 0.000000 3.823204 2.869535 3.983061 5.076992 4.006757 4.926627 3.468000 3.294402 0.982539 6.358294 5.421320 2.806095 3.074546 6.620261 2.974203 3.726515 3.567663 3.950016 4.861862 0.000000 2.991452 1.914206 3.326124 4.168563 3.351707 4.304981 2.643802 3.384820 1.536749 6.184795 5.308313 3.131288 3.116128 6.453813 3.232845 3.735710 3.331195 3.272318 4.119947 0.970151 0.000000 3.703851 3.496509 4.873421 4.444673 2.786793 3.390446 2.918173 4.494233 3.459643 5.724530 5.068989 2.799543 1.829046 6.451769 3.070031 3.938692 3.283782 2.847431 3.321820 4.074250 3.671369 0.000000 2.830170 2.901916 3.988271 3.615436 1.811627 2.429179 2.813206 3.886998 3.406776 4.971377 4.346797 2.973730 2.139296 5.647164 2.951747 3.344400 2.545480 3.054107 3.490597 3.910359 3.388138 0.980960 0.000000 3.683145 3.164228 4.935298 4.305489 3.116489 3.843133 2.131620 4.969278 3.458378 6.474080 5.794507 3.235965 2.311908 7.133978 3.643053 4.565161 3.858569 1.897300 2.404980 3.908071 3.406080 0.976491 1.532743 0.000000 3.697561 3.689821 2.869285 4.983982 3.965721 4.503416 5.253829 1.887409 3.131787 4.736886 3.917720 4.163698 4.584025 4.627026 3.589189 2.830948 3.005249 6.024975 6.770049 2.821309 2.946007 5.505197 4.899600 5.680308 0.000000 3.630607 3.271373 3.133302 4.965972 3.891513 4.600126 4.617457 2.149272 2.256811 5.279403 4.385107 3.555351 3.980539 5.316606 3.178445 2.966570 3.042628 5.320277 6.128599 1.856896 2.115519 4.987525 4.507995 5.065530 0.980888 0.000000 2.908631 3.102129 1.923315 4.111585 3.379611 3.872067 4.837968 2.114884 3.444580 4.516763 3.787972 4.472557 4.698279 4.386982 3.885678 2.908208 2.798185 5.690501 6.339823 3.083745 2.889518 5.297972 4.577009 5.434423 0.971140 1.530280 0.000000 3.613423 4.935824 3.919472 3.783636 2.757909 1.782367 5.905853 4.464127 6.265706 2.772040 3.028255 5.865491 5.452067 3.251682 5.186894 3.887835 3.292650 6.486683 6.627925 6.564144 6.015556 4.796850 3.932255 5.389847 5.655573 5.968999 5.040638 0.000000 3.739407 5.153887 3.866390 3.655614 3.230024 2.285939 6.254822 4.947007 6.828893 3.224355 3.579973 6.624418 6.225210 3.450478 5.934197 4.518038 3.915646 6.908944 6.987638 7.010051 6.401928 5.530657 4.622026 6.022142 5.896133 6.293501 5.180956 0.965210 0.000000 3.910709 5.193172 3.952560 4.350499 3.012523 2.158208 6.311227 3.925751 6.108044 1.795044 2.168869 5.648457 5.389979 2.305063 4.859568 3.351554 2.977896 6.918391 7.178042 6.439419 6.012184 5.062791 4.211948 5.733296 5.239754 5.648711 4.731103 0.984308 1.548599 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:.096,-1.3218,-.835;1.4451,-.8484,-1.0361;-.6874,-.8007,-1.9192;.1055,-2.7319,-.9548;-.3657,-.8702,.4419;-1.2182,-1.2876,.6997;2.9111,-1.2126,.069;-1.1941,2.007,-.4891;1.8023,2.195,-.1283;-3.9206,.7471,.7665;-3.0547,1.1853,.6003;1.1461,2.4924,1.5531;1.3521,1.607,1.9253;-4.3922,.7942,-.0743;.2206,2.3955,1.2538;-1.359,1.7278,.435;-.9756,.8213,.4597;3.5876,-1.1984,.7667;3.7557,-2.1279,.9658;2.0521,1.9562,-1.048;1.9824,.9887,-1.0631;1.4938,-.1562,2.3908;.7991,-.4534,1.7653;2.3155,-.4938,1.9853;-.5015,2.044,-2.2444;.4156,2.132,-1.9077;-.6253,1.0826,-2.3042;-2.8591,-1.7777,1.1939;-3.2139,-2.3906,.538;-3.3205,-.9247,1.0259; 0.4979452 0.3888056 0.3407851 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= 1.35D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59497535229 -1012.59497535 1 1.009313277603e+03 -4.553010593637e+03 1.463064013936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.63D+01 1.07D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.24D+00 1.38D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 5.35D-02 2.19D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.05D-04 1.54D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.91D-07 4.40D-05. 60 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 5.44D-10 2.99D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 5.86D-13 9.70D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 6.71D-16 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 520 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.135 -0.312 119.232 1.057 -0.355 115.840 113.568 -0.123 112.481 2.380 -0.176 108.130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9156.600S Tue Aug 1 19:15:53 2023 -24.64726 -24.63744 -24.63389 -19.12817 -19.12280 -19.12250 -19.11841 -19.11611 -19.11541 -19.11077 -19.11044 -19.10619 -6.84916 -1.19285 -1.15213 -1.14508 -1.02244 -1.01766 -1.01485 -1.00699 -1.00550 -1.00295 -0.99580 -0.99213 -0.98366 -0.57328 -0.53879 -0.53482 -0.53136 -0.52691 -0.52474 -0.52242 -0.51809 -0.51582 -0.51018 -0.49314 -0.48892 -0.43364 -0.42362 -0.41976 -0.41423 -0.41085 -0.40465 -0.40227 -0.40097 -0.39825 -0.39438 -0.38846 -0.37942 -0.37774 -0.36514 -0.35059 -0.32436 -0.32353 -0.32118 -0.31879 -0.31735 -0.31578 -0.31325 -0.30924 -0.30766 -0.00272 0.01852 0.02785 0.03256 0.06437 0.07446 0.08228 0.08362 0.08870 0.10526 0.11872 0.12710 0.12932 0.13386 0.13814 0.14300 0.14470 0.15370 0.15958 0.16441 0.16651 0.17344 0.17914 0.18539 0.19204 0.19828 0.20227 0.20365 0.21006 0.21621 0.21821 0.22695 0.22940 0.23603 0.24173 0.24567 0.25305 0.25471 0.25937 0.26450 0.26610 0.26876 0.27187 0.27653 0.28018 0.28623 0.29078 0.29596 0.30233 0.30712 0.30948 0.31872 0.31929 0.32706 0.34011 0.35527 0.36305 0.36980 0.38184 0.38838 0.40350 0.41878 0.42494 0.43498 0.44874 0.45678 0.48324 0.48560 0.50269 0.50510 0.51618 0.52173 0.53261 0.53732 0.53789 0.54547 0.55207 0.56915 0.57331 0.58714 0.59290 0.59523 0.60818 0.62118 0.63538 0.63976 0.64714 0.67160 0.67424 0.68932 0.69695 0.70934 0.76968 0.80477 0.94480 0.95602 0.96679 0.97112 0.97894 0.98293 0.99863 1.00591 1.00766 1.01662 1.01889 1.02668 1.03563 1.04667 1.05084 1.06097 1.06869 1.07837 1.08660 1.09764 1.10316 1.10886 1.11230 1.12171 1.13679 1.15028 1.17724 1.18124 1.22864 1.23833 1.25206 1.26302 1.27734 1.28529 1.30598 1.31068 1.31956 1.32417 1.33343 1.34229 1.35737 1.36175 1.36833 1.37134 1.37821 1.39293 1.39643 1.39954 1.40681 1.41387 1.42271 1.43370 1.44691 1.45506 1.46991 1.47355 1.47452 1.48270 1.50271 1.51279 1.52844 1.53483 1.53981 1.54582 1.56962 1.58392 1.59730 1.60990 1.61974 1.63411 1.64270 1.66298 1.67701 1.68988 1.70214 1.71510 1.72672 1.75603 1.75928 1.76635 1.77784 1.81303 1.85813 1.88017 2.01077 2.02753 2.03149 2.05313 2.08917 2.14052 2.17321 2.19913 2.22377 2.24843 2.25407 2.28658 2.30087 2.31987 2.32692 2.34401 2.36563 2.38458 2.41143 2.42497 2.45325 2.49760 2.52448 2.56760 2.60525 2.62017 2.64566 2.68389 2.68969 2.71673 2.72468 2.73263 2.73876 2.74931 2.76939 2.78888 2.80543 2.81351 2.82430 2.89494 3.07203 3.08668 3.08782 3.09555 3.10378 3.11233 3.11832 3.13021 3.13781 3.14394 3.14568 3.14919 3.15753 3.16278 3.17301 3.18475 3.21032 3.22139 3.25065 3.30931 3.32314 3.32513 3.33769 3.35407 3.36387 3.38670 3.39990 3.55456 3.67235 3.69826 3.70373 3.72324 3.74111 3.75390 3.76810 3.79062 3.81060 3.81472 3.81831 3.84658 3.85621 3.85935 3.88041 3.89467 3.90675 3.91161 3.92085 3.93205 3.93999 3.94620 3.94935 3.95608 3.96723 4.00182 4.10334 4.21074 4.23692 4.37479 4.65447 4.66696 5.00630 5.01376 5.02653 5.04803 5.04988 5.05317 5.06714 5.16536 5.20652 5.33729 5.36425 5.37622 5.38556 5.42851 5.43875 5.45103 5.45859 5.50096 5.63776 5.64403 5.66278 5.68110 5.69229 5.70637 5.72537 5.74499 5.77865 6.34404 6.35132 6.37969 6.42211 6.44737 6.46827 6.54155 6.63760 6.67600 14.56998 49.87859 49.89263 49.90453 49.91466 49.92377 49.93545 49.94740 49.97215 49.99814 66.84053 66.86483 66.87314 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 1.072608 -0.503569 -0.482358 -0.461476 -0.974252 0.487566 0.324932 0.395450 0.394191 -0.722806 0.417152 -0.783469 0.398312 0.307362 0.370916 -0.843543 0.421099 -0.673713 0.319516 -0.719229 0.306121 -0.785963 0.386767 0.383031 -0.733612 0.379934 0.325836 -0.744150 0.314428 0.422923 -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 1.072608 -0.503569 -0.482358 -0.461476 -0.486686 0.001707 -0.014241 -0.026994 -0.029265 -0.018918 -0.016165 -0.027842 -0.006800 -1.00000 -1.64790085e+00 -1.89286625e+00 -6.60864615e-01 1.22135253e+02 -3.12248265e-01 1.19231759e+02 1.05667418e+00 -3.55298521e-01 1.15840179e+02 -8.4798 -4.0464 0.0003 0.0008 0.0012 6.0418 19.2975 29.3550 33.1423 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 19.2800 28.9650 32.8521 45.8523 48.2981 58.9918 62.2124 70.5238 79.7519 88.4189 125.7591 131.4039 143.9090 145.2466 159.2327 176.7137 178.9813 190.0861 200.5926 202.8118 210.0712 212.0793 215.6354 229.5580 232.5051 250.0275 267.8981 323.2236 352.3274 368.7081 396.3210 414.3749 435.5653 457.3817 461.6244 468.0546 505.2966 507.9876 511.4899 513.4851 542.2816 588.3758 602.3209 621.6641 632.8866 647.6954 691.0602 698.7758 732.7408 734.7003 745.9294 769.7236 794.1389 847.6866 877.9127 912.2387 946.6494 1061.4943 1241.9153 1596.5733 1620.7064 1628.0940 1647.5250 1656.3048 1665.0766 1670.3650 1677.7833 3349.2612 3397.7451 3411.1673 3411.4164 3442.6176 3459.9042 3490.1257 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0.1855709 -0.9787444 0.0870465 0.1605975 0.0951975 -1.0845049 0.3063955 -0.0691678 -0.0239057 -0.0218546 0.3712571 0.0073998 -0.0491582 -0.0084029 0.4210565 0.4158252 -0.166094 0.0924562 -0.1871157 0.7555056 -0.2662166 0.1002361 -0.2656489 0.6295761 121.7195192|-1.5905815|117.9236599|-1.0533333|-1.5253381|117.5640115 -0.000004526 -0.000013131 -0.000011287 0.000005812 -0.000003165 0.000003575 -0.000008301 0.000005831 -0.000003353 0.000000707 -0.000003922 -0.000001153 0.000001476 0.000022781 0.000012481 -0.000002283 -0.000006166 0.000000362 -0.000005046 -0.000004906 -0.000007135 -0.000002045 0.000005591 0.000003770 0.000001276 -0.000002160 -0.000004882 -0.000001631 0.000006960 0.000010605 0.000006121 -0.000000509 0.000001380 0.000010136 -0.000001018 -0.000002238 0.000001717 0.000000345 0.000006590 0.000001809 0.000000604 0.000003605 -0.000010375 0.000003726 0.000003841 0.000006377 0.000007620 0.000000171 -0.000007359 -0.000007398 0.000001397 0.000002459 0.000003967 -0.000003687 -0.000001585 -0.000007810 -0.000006775 -0.000007267 0.000009911 -0.000016644 -0.000005413 -0.000006116 0.000008505 -0.000000737 -0.000000091 -0.000002219 0.000013450 -0.000004708 0.000000676 0.000002328 -0.000006865 -0.000005445 -0.000013095 0.000007497 -0.000003980 0.000008372 -0.000000436 0.000001833 -0.000002704 -0.000003565 0.000005229 0.000008589 0.000000658 -0.000005611 0.000000848 -0.000002906 0.000004698 0.000000890 -0.000000618 0.000005693 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:-.2883,-1.5121,.17;.8577,-1.6804,-.692;-1.4419,-1.4758,-.6837;-.396,-2.6649,.9836;-.1254,-.3066,.9235;-.7979,-.2177,1.6358;2.6408,-1.7967,-.1353;-1.1457,1.6389,-1.3138;1.7128,1.0541,-2.1081;-3.1048,2.222,1.2199;-2.3794,2.1963,.5546;1.8704,2.4282,-.9109;2.1779,1.8927,-.1469;-3.8934,1.9338,.7439;.9038,2.4738,-.7731;-.9032,1.9933,-.4337;-.5891,1.1919,.0441;3.5538,-1.6053,.1374;3.7497,-2.2597,.8194;1.525,.2779,-2.6805;1.412,-.4518,-2.0513;2.4285,.7555,1.2636;1.5178,.3927,1.2282;2.9745,.0137,.9392;-1.2878,.4688,-2.7879;-.3127,.44,-2.8911;-1.4687,-.2644,-2.1774;-2.0788,.1926,2.8052;-2.7117,-.535,2.8449;-2.5282,.897,2.2849; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2883,-1.5121,.17;.8577,-1.6804,-.692;-1.4419,-1.4758,-.6837;-.396,-2.6649,.9836;-.1254,-.3066,.9235;-.7979,-.2177,1.6358;2.6408,-1.7967,-.1353;-1.1458,1.6389,-1.3138;1.7128,1.0541,-2.108;-3.1048,2.222,1.2199;-2.3794,2.1963,.5546;1.8704,2.4282,-.9109;2.1779,1.8927,-.1469;-3.8934,1.9338,.7439;.9038,2.4738,-.7731;-.9032,1.9933,-.4337;-.5891,1.1919,.0441;3.5538,-1.6053,.1374;3.7497,-2.2597,.8194;1.525,.2779,-2.6805;1.412,-.4518,-2.0513;2.4285,.7555,1.2636;1.5178,.3927,1.2282;2.9745,.0137,.9392;-1.2878,.4688,-2.7879;-.3127,.44,-2.8911;-1.4687,-.2644,-2.1774;-2.0788,.1926,2.8052;-2.7117,-.535,2.8449;-2.5282,.897,2.2849; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.0608706395 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) -0.0332976540 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443792 0.000000 1.435593 2.308630 0.000000 1.415169 2.312713 2.299570 0.000000 1.430884 2.337471 2.383941 2.374526 0.000000 2.020834 3.209242 2.716212 2.564310 0.983609 0.000000 2.958628 1.871637 4.131804 3.350737 3.315624 4.177848 0.000000 3.586787 3.926557 3.191491 4.935849 3.135486 3.502554 5.246907 0.000000 3.972253 3.195937 4.287293 5.276022 3.797483 4.683744 3.588929 3.023916 0.000000 4.793599 5.880965 4.479155 5.592457 3.919003 3.383368 7.141346 3.255389 5.970659 0.000000 4.274680 5.202107 3.987072 5.267784 3.388392 3.081843 6.451579 2.307285 5.014047 0.984624 0.000000 4.620981 4.237214 5.124801 5.887700 3.850630 4.539395 4.364035 3.143662 1.829214 5.416279 4.501419 0.000000 4.216015 3.848059 4.973690 5.354878 3.359759 4.060416 3.718415 3.531654 2.183068 5.466588 4.620965 0.982310 0.000000 5.020002 6.139808 4.435461 5.782524 4.387429 3.873879 7.575335 3.445397 6.351162 0.965186 1.548228 6.017061 6.136463 0.000000 4.265804 4.155240 4.594446 5.584022 3.415859 3.992785 4.654172 2.278146 2.110007 4.483776 3.552340 0.977502 1.533979 5.060244 0.000000 3.609738 4.082130 3.519547 4.895419 2.781479 3.030282 5.197461 0.979258 3.244857 2.762931 1.788056 2.847807 3.096070 3.214291 1.900333 0.000000 2.723528 3.299266 2.893688 3.974259 1.798258 2.136341 4.404101 1.534133 3.154290 2.961848 2.115366 2.913707 2.860732 3.458154 2.130657 0.984537 0.000000 3.843369 2.821874 5.064393 4.176113 3.980132 4.807077 0.971952 5.892058 3.937479 7.756139 7.059015 4.494578 3.769617 8.267687 4.948773 5.756856 4.999658 0.000000 4.157610 3.314183 5.461329 4.168627 4.340732 5.051397 1.534738 6.611711 4.868319 8.199431 7.582374 5.338716 4.543925 8.718286 5.748159 6.427155 5.598180 0.965319 0.000000 3.823204 2.869535 3.983061 5.076992 4.006757 4.926627 3.468000 3.294402 0.982539 6.358294 5.421320 2.806095 3.074546 6.620261 2.974203 3.726515 3.567663 3.950016 4.861862 0.000000 2.991452 1.914206 3.326124 4.168563 3.351707 4.304981 2.643802 3.384820 1.536749 6.184795 5.308313 3.131288 3.116128 6.453813 3.232845 3.735710 3.331195 3.272318 4.119947 0.970151 0.000000 3.703851 3.496509 4.873421 4.444673 2.786793 3.390446 2.918173 4.494233 3.459643 5.724530 5.068989 2.799543 1.829046 6.451769 3.070031 3.938692 3.283782 2.847431 3.321820 4.074250 3.671369 0.000000 2.830170 2.901916 3.988271 3.615436 1.811627 2.429179 2.813206 3.886998 3.406776 4.971377 4.346797 2.973730 2.139296 5.647164 2.951747 3.344400 2.545480 3.054107 3.490597 3.910359 3.388138 0.980960 0.000000 3.683145 3.164228 4.935298 4.305489 3.116489 3.843133 2.131620 4.969278 3.458378 6.474080 5.794507 3.235965 2.311908 7.133978 3.643053 4.565161 3.858569 1.897300 2.404980 3.908071 3.406080 0.976491 1.532743 0.000000 3.697561 3.689821 2.869285 4.983982 3.965721 4.503416 5.253829 1.887409 3.131787 4.736886 3.917720 4.163698 4.584025 4.627026 3.589189 2.830948 3.005249 6.024975 6.770049 2.821309 2.946007 5.505197 4.899600 5.680308 0.000000 3.630607 3.271373 3.133302 4.965972 3.891513 4.600126 4.617457 2.149272 2.256811 5.279403 4.385107 3.555351 3.980539 5.316606 3.178445 2.966570 3.042628 5.320277 6.128599 1.856896 2.115519 4.987525 4.507995 5.065530 0.980888 0.000000 2.908631 3.102129 1.923315 4.111585 3.379611 3.872067 4.837968 2.114884 3.444580 4.516763 3.787972 4.472557 4.698279 4.386982 3.885678 2.908208 2.798185 5.690501 6.339823 3.083745 2.889518 5.297972 4.577009 5.434423 0.971140 1.530280 0.000000 3.613423 4.935824 3.919472 3.783636 2.757909 1.782367 5.905853 4.464127 6.265706 2.772040 3.028255 5.865491 5.452067 3.251682 5.186894 3.887835 3.292650 6.486683 6.627925 6.564144 6.015556 4.796850 3.932255 5.389847 5.655573 5.968999 5.040638 0.000000 3.739407 5.153887 3.866390 3.655614 3.230024 2.285939 6.254822 4.947007 6.828893 3.224355 3.579973 6.624418 6.225210 3.450478 5.934197 4.518038 3.915646 6.908944 6.987638 7.010051 6.401928 5.530657 4.622026 6.022142 5.896133 6.293501 5.180956 0.965210 0.000000 3.910709 5.193172 3.952560 4.350499 3.012523 2.158208 6.311227 3.925751 6.108044 1.795044 2.168869 5.648457 5.389979 2.305063 4.859568 3.351554 2.977896 6.918391 7.178042 6.439419 6.012184 5.062791 4.211948 5.733296 5.239754 5.648711 4.731103 0.984308 1.548599 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:.096,-1.3218,-.835;1.4451,-.8484,-1.0361;-.6874,-.8007,-1.9192;.1055,-2.7319,-.9548;-.3657,-.8702,.4419;-1.2182,-1.2876,.6997;2.9111,-1.2126,.069;-1.1941,2.007,-.4891;1.8023,2.195,-.1283;-3.9206,.7471,.7665;-3.0547,1.1853,.6003;1.1461,2.4924,1.5531;1.3521,1.607,1.9253;-4.3922,.7942,-.0743;.2206,2.3955,1.2538;-1.359,1.7278,.435;-.9756,.8213,.4597;3.5876,-1.1984,.7667;3.7557,-2.1279,.9658;2.0521,1.9562,-1.048;1.9824,.9887,-1.0631;1.4938,-.1562,2.3908;.7991,-.4534,1.7653;2.3155,-.4938,1.9853;-.5015,2.044,-2.2444;.4156,2.132,-1.9077;-.6253,1.0826,-2.3042;-2.8591,-1.7777,1.1939;-3.2139,-2.3906,.538;-3.3205,-.9247,1.0259; 0.4979452 0.3888056 0.3407851 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= 1.35D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59497535229 -1012.59497535 1 1.009313327047e+03 -4.553010610209e+03 1.463063981064e+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. PT125.600S Tue Aug 1 19:16:12 2023 -24.64726 -24.63744 -24.63389 -19.12817 -19.12280 -19.12250 -19.11841 -19.11612 -19.11541 -19.11077 -19.11044 -19.10619 -6.84916 -1.19285 -1.15213 -1.14508 -1.02244 -1.01766 -1.01485 -1.00699 -1.00550 -1.00295 -0.99580 -0.99213 -0.98366 -0.57328 -0.53879 -0.53482 -0.53136 -0.52691 -0.52474 -0.52242 -0.51809 -0.51582 -0.51018 -0.49314 -0.48892 -0.43364 -0.42362 -0.41976 -0.41423 -0.41085 -0.40465 -0.40227 -0.40097 -0.39825 -0.39438 -0.38847 -0.37942 -0.37774 -0.36514 -0.35059 -0.32436 -0.32353 -0.32118 -0.31879 -0.31735 -0.31578 -0.31325 -0.30924 -0.30766 -0.00272 0.01852 0.02785 0.03256 0.06437 0.07446 0.08228 0.08362 0.08870 0.10526 0.11872 0.12710 0.12932 0.13386 0.13814 0.14300 0.14470 0.15370 0.15958 0.16441 0.16651 0.17344 0.17914 0.18539 0.19204 0.19828 0.20226 0.20365 0.21006 0.21621 0.21821 0.22695 0.22940 0.23603 0.24173 0.24567 0.25305 0.25471 0.25937 0.26450 0.26610 0.26876 0.27187 0.27653 0.28018 0.28623 0.29078 0.29596 0.30233 0.30712 0.30948 0.31872 0.31929 0.32706 0.34011 0.35527 0.36305 0.36980 0.38184 0.38838 0.40350 0.41878 0.42494 0.43498 0.44874 0.45678 0.48324 0.48560 0.50269 0.50510 0.51618 0.52173 0.53261 0.53732 0.53789 0.54547 0.55207 0.56915 0.57330 0.58714 0.59290 0.59523 0.60818 0.62118 0.63538 0.63976 0.64714 0.67160 0.67424 0.68932 0.69695 0.70934 0.76968 0.80477 0.94480 0.95602 0.96679 0.97112 0.97894 0.98293 0.99863 1.00591 1.00766 1.01662 1.01889 1.02668 1.03563 1.04667 1.05084 1.06097 1.06869 1.07837 1.08660 1.09764 1.10316 1.10886 1.11230 1.12171 1.13679 1.15028 1.17724 1.18124 1.22864 1.23833 1.25206 1.26302 1.27734 1.28529 1.30598 1.31068 1.31956 1.32417 1.33343 1.34229 1.35737 1.36175 1.36833 1.37134 1.37821 1.39293 1.39643 1.39954 1.40681 1.41387 1.42271 1.43370 1.44691 1.45506 1.46991 1.47355 1.47452 1.48270 1.50271 1.51279 1.52844 1.53483 1.53981 1.54582 1.56962 1.58392 1.59730 1.60990 1.61974 1.63411 1.64270 1.66298 1.67701 1.68988 1.70214 1.71510 1.72671 1.75603 1.75928 1.76635 1.77784 1.81303 1.85813 1.88017 2.01077 2.02753 2.03149 2.05313 2.08917 2.14052 2.17321 2.19913 2.22377 2.24843 2.25407 2.28658 2.30086 2.31987 2.32692 2.34401 2.36563 2.38458 2.41143 2.42497 2.45325 2.49760 2.52448 2.56760 2.60525 2.62017 2.64566 2.68389 2.68969 2.71673 2.72468 2.73263 2.73876 2.74931 2.76939 2.78888 2.80543 2.81351 2.82430 2.89494 3.07203 3.08668 3.08782 3.09555 3.10378 3.11233 3.11832 3.13021 3.13781 3.14394 3.14568 3.14919 3.15753 3.16278 3.17301 3.18475 3.21032 3.22139 3.25065 3.30931 3.32314 3.32513 3.33769 3.35407 3.36387 3.38670 3.39990 3.55456 3.67235 3.69826 3.70373 3.72324 3.74111 3.75390 3.76810 3.79062 3.81060 3.81472 3.81831 3.84658 3.85621 3.85935 3.88041 3.89467 3.90675 3.91161 3.92085 3.93205 3.93998 3.94620 3.94935 3.95608 3.96723 4.00182 4.10334 4.21074 4.23692 4.37479 4.65447 4.66696 5.00630 5.01375 5.02653 5.04803 5.04988 5.05317 5.06714 5.16536 5.20653 5.33729 5.36425 5.37622 5.38556 5.42851 5.43875 5.45103 5.45859 5.50096 5.63776 5.64403 5.66278 5.68110 5.69229 5.70637 5.72537 5.74498 5.77865 6.34404 6.35132 6.37969 6.42211 6.44737 6.46827 6.54155 6.63760 6.67600 14.56998 49.87859 49.89262 49.90453 49.91466 49.92377 49.93545 49.94739 49.97215 49.99814 66.84053 66.86483 66.87314 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 1.072608 -0.503569 -0.482358 -0.461476 -0.974253 0.487566 0.324932 0.395450 0.394191 -0.722808 0.417153 -0.783470 0.398313 0.307362 0.370916 -0.843543 0.421099 -0.673713 0.319516 -0.719229 0.306121 -0.785964 0.386767 0.383031 -0.733613 0.379934 0.325836 -0.744150 0.314428 0.422923 -1.00000 -4.1885 -4.8112 -1.6798 6.5964 -95.4218 -111.2597 -118.2087 -10.1870 9.1265 -2.8477 12.8749 -2.9630 -9.9120 -10.1870 9.1265 -2.8477 -65.1005 -61.9768 -23.8894 -6.8513 -68.0199 -49.9188 5.5839 -26.4827 10.4741 -12.6945 -2186.8367 -1577.2618 -1214.2647 -74.4385 239.5765 -90.3133 -38.9004 -33.7796 55.5878 -535.5146 -618.1245 -538.1060 -20.0600 34.7414 -38.6642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF29 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5949754 RMSD=6.546e-09 Dipole=-1.8550007,-1.3115863,1.2545839 Quadrupole=10.9424927,-3.2550556,-7.6874371,-7.9393177,3.4882399,-3.6554843 PG=C01 [X(B1F3H17O9)] 0 -0.288260109 -1.512052361 0.1699608868 0 0.8576607676 -1.6804141764 -0.6920458933 0 -1.4418662405 -1.4757708065 -0.6837389932 0 -0.3959639284 -2.6649041916 0.9836162968 0 -0.1254210802 -0.3066073419 0.9234959658 0 -0.7978660926 -0.217702606 1.6358157741 0 2.6407774026 -1.7967404594 -0.1352810735 0 -1.1457497364 1.6388728725 -1.3137589276 0 1.7127885305 1.0541242309 -2.1080501858 0 -3.1048325173 2.2219934535 1.2199182975 0 -2.3794272669 2.1963087605 0.5546272315 0 1.8704289348 2.4281614307 -0.9108895842 0 2.1778802663 1.892731168 -0.1468737434 0 -3.8934469152 1.9337624765 0.7439001026 0 0.9037683094 2.4737804119 -0.7730617036 0 -0.9032335153 1.9933165789 -0.4337005871 0 -0.5890885077 1.1918852157 0.0441415588 0 3.5538401873 -1.6052606662 0.1373765223 0 3.7496752113 -2.2597437437 0.8193893363 0 1.5250284051 0.2779252561 -2.6804517508 0 1.4119940559 -0.4518291426 -2.051265279 0 2.4284977084 0.7555004319 1.2635535648 0 1.5177606008 0.3927435907 1.228214666 0 2.974520109 0.0137337856 0.9392435662 0 -1.2877617665 0.468830826 -2.7879192166 0 -0.3127460711 0.4399723761 -2.8911344635 0 -1.4686798273 -0.2644264453 -2.1774148168 0 -2.0788465458 0.1926294437 2.8052380471 0 -2.7117273368 -0.5350493112 2.8449251378 0 -2.5281922167 0.8970092219 2.2848531652 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2883,-1.5121,.17;.8577,-1.6804,-.692;-1.4419,-1.4758,-.6837;-.396,-2.6649,.9836;-.1254,-.3066,.9235;-.7979,-.2177,1.6358;2.6408,-1.7967,-.1353;-1.1458,1.6389,-1.3138;1.7128,1.0541,-2.108;-3.1048,2.222,1.2199;-2.3794,2.1963,.5546;1.8704,2.4282,-.9109;2.1779,1.8927,-.1469;-3.8934,1.9338,.7439;.9038,2.4738,-.7731;-.9032,1.9933,-.4337;-.5891,1.1919,.0441;3.5538,-1.6053,.1374;3.7497,-2.2597,.8194;1.525,.2779,-2.6805;1.412,-.4518,-2.0513;2.4285,.7555,1.2636;1.5178,.3927,1.2282;2.9745,.0137,.9392;-1.2878,.4688,-2.7879;-.3127,.44,-2.8911;-1.4687,-.2644,-2.1774;-2.0788,.1926,2.8052;-2.7117,-.535,2.8449;-2.5282,.897,2.2849; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1068.0608706395 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) -0.0332976540 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443792 0.000000 1.435593 2.308630 0.000000 1.415169 2.312713 2.299570 0.000000 1.430884 2.337471 2.383941 2.374526 0.000000 2.020834 3.209242 2.716212 2.564310 0.983609 0.000000 2.958628 1.871637 4.131804 3.350737 3.315624 4.177848 0.000000 3.586787 3.926557 3.191491 4.935849 3.135486 3.502554 5.246907 0.000000 3.972253 3.195937 4.287293 5.276022 3.797483 4.683744 3.588929 3.023916 0.000000 4.793599 5.880965 4.479155 5.592457 3.919003 3.383368 7.141346 3.255389 5.970659 0.000000 4.274680 5.202107 3.987072 5.267784 3.388392 3.081843 6.451579 2.307285 5.014047 0.984624 0.000000 4.620981 4.237214 5.124801 5.887700 3.850630 4.539395 4.364035 3.143662 1.829214 5.416279 4.501419 0.000000 4.216015 3.848059 4.973690 5.354878 3.359759 4.060416 3.718415 3.531654 2.183068 5.466588 4.620965 0.982310 0.000000 5.020002 6.139808 4.435461 5.782524 4.387429 3.873879 7.575335 3.445397 6.351162 0.965186 1.548228 6.017061 6.136463 0.000000 4.265804 4.155240 4.594446 5.584022 3.415859 3.992785 4.654172 2.278146 2.110007 4.483776 3.552340 0.977502 1.533979 5.060244 0.000000 3.609738 4.082130 3.519547 4.895419 2.781479 3.030282 5.197461 0.979258 3.244857 2.762931 1.788056 2.847807 3.096070 3.214291 1.900333 0.000000 2.723528 3.299266 2.893688 3.974259 1.798258 2.136341 4.404101 1.534133 3.154290 2.961848 2.115366 2.913707 2.860732 3.458154 2.130657 0.984537 0.000000 3.843369 2.821874 5.064393 4.176113 3.980132 4.807077 0.971952 5.892058 3.937479 7.756139 7.059015 4.494578 3.769617 8.267687 4.948773 5.756856 4.999658 0.000000 4.157610 3.314183 5.461329 4.168627 4.340732 5.051397 1.534738 6.611711 4.868319 8.199431 7.582374 5.338716 4.543925 8.718286 5.748159 6.427155 5.598180 0.965319 0.000000 3.823204 2.869535 3.983061 5.076992 4.006757 4.926627 3.468000 3.294402 0.982539 6.358294 5.421320 2.806095 3.074546 6.620261 2.974203 3.726515 3.567663 3.950016 4.861862 0.000000 2.991452 1.914206 3.326124 4.168563 3.351707 4.304981 2.643802 3.384820 1.536749 6.184795 5.308313 3.131288 3.116128 6.453813 3.232845 3.735710 3.331195 3.272318 4.119947 0.970151 0.000000 3.703851 3.496509 4.873421 4.444673 2.786793 3.390446 2.918173 4.494233 3.459643 5.724530 5.068989 2.799543 1.829046 6.451769 3.070031 3.938692 3.283782 2.847431 3.321820 4.074250 3.671369 0.000000 2.830170 2.901916 3.988271 3.615436 1.811627 2.429179 2.813206 3.886998 3.406776 4.971377 4.346797 2.973730 2.139296 5.647164 2.951747 3.344400 2.545480 3.054107 3.490597 3.910359 3.388138 0.980960 0.000000 3.683145 3.164228 4.935298 4.305489 3.116489 3.843133 2.131620 4.969278 3.458378 6.474080 5.794507 3.235965 2.311908 7.133978 3.643053 4.565161 3.858569 1.897300 2.404980 3.908071 3.406080 0.976491 1.532743 0.000000 3.697561 3.689821 2.869285 4.983982 3.965721 4.503416 5.253829 1.887409 3.131787 4.736886 3.917720 4.163698 4.584025 4.627026 3.589189 2.830948 3.005249 6.024975 6.770049 2.821309 2.946007 5.505197 4.899600 5.680308 0.000000 3.630607 3.271373 3.133302 4.965972 3.891513 4.600126 4.617457 2.149272 2.256811 5.279403 4.385107 3.555351 3.980539 5.316606 3.178445 2.966570 3.042628 5.320277 6.128599 1.856896 2.115519 4.987525 4.507995 5.065530 0.980888 0.000000 2.908631 3.102129 1.923315 4.111585 3.379611 3.872067 4.837968 2.114884 3.444580 4.516763 3.787972 4.472557 4.698279 4.386982 3.885678 2.908208 2.798185 5.690501 6.339823 3.083745 2.889518 5.297972 4.577009 5.434423 0.971140 1.530280 0.000000 3.613423 4.935824 3.919472 3.783636 2.757909 1.782367 5.905853 4.464127 6.265706 2.772040 3.028255 5.865491 5.452067 3.251682 5.186894 3.887835 3.292650 6.486683 6.627925 6.564144 6.015556 4.796850 3.932255 5.389847 5.655573 5.968999 5.040638 0.000000 3.739407 5.153887 3.866390 3.655614 3.230024 2.285939 6.254822 4.947007 6.828893 3.224355 3.579973 6.624418 6.225210 3.450478 5.934197 4.518038 3.915646 6.908944 6.987638 7.010051 6.401928 5.530657 4.622026 6.022142 5.896133 6.293501 5.180956 0.965210 0.000000 3.910709 5.193172 3.952560 4.350499 3.012523 2.158208 6.311227 3.925751 6.108044 1.795044 2.168869 5.648457 5.389979 2.305063 4.859568 3.351554 2.977896 6.918391 7.178042 6.439419 6.012184 5.062791 4.211948 5.733296 5.239754 5.648711 4.731103 0.984308 1.548599 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:.096,-1.3218,-.835;1.4451,-.8484,-1.0361;-.6874,-.8007,-1.9192;.1055,-2.7319,-.9548;-.3657,-.8702,.4419;-1.2182,-1.2876,.6997;2.9111,-1.2126,.069;-1.1941,2.007,-.4891;1.8023,2.195,-.1283;-3.9206,.7471,.7665;-3.0547,1.1853,.6003;1.1461,2.4924,1.5531;1.3521,1.607,1.9253;-4.3922,.7942,-.0743;.2206,2.3955,1.2538;-1.359,1.7278,.435;-.9756,.8213,.4597;3.5876,-1.1984,.7667;3.7557,-2.1279,.9658;2.0521,1.9562,-1.048;1.9824,.9887,-1.0631;1.4938,-.1562,2.3908;.7991,-.4534,1.7653;2.3155,-.4938,1.9853;-.5015,2.044,-2.2444;.4156,2.132,-1.9077;-.6253,1.0826,-2.3042;-2.8591,-1.7777,1.1939;-3.2139,-2.3906,.538;-3.3205,-.9247,1.0259; 0.4979452 0.3888056 0.3407851 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= 1.35D-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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59497535229 -1012.59497535 1 1.009313327047e+03 -4.553010610209e+03 1.463063981064e+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. PT3885.200S Tue Aug 1 19:25:26 2023 -24.64726 -24.63744 -24.63389 -19.12817 -19.12280 -19.12250 -19.11841 -19.11612 -19.11541 -19.11077 -19.11044 -19.10619 -6.84916 -1.19285 -1.15213 -1.14508 -1.02244 -1.01766 -1.01485 -1.00699 -1.00550 -1.00295 -0.99580 -0.99213 -0.98366 -0.57328 -0.53879 -0.53482 -0.53136 -0.52691 -0.52474 -0.52242 -0.51809 -0.51582 -0.51018 -0.49314 -0.48892 -0.43364 -0.42362 -0.41976 -0.41423 -0.41085 -0.40465 -0.40227 -0.40097 -0.39825 -0.39438 -0.38847 -0.37942 -0.37774 -0.36514 -0.35059 -0.32436 -0.32353 -0.32118 -0.31879 -0.31735 -0.31578 -0.31325 -0.30924 -0.30766 -0.00272 0.01852 0.02785 0.03256 0.06437 0.07446 0.08228 0.08362 0.08870 0.10526 0.11872 0.12710 0.12932 0.13386 0.13814 0.14300 0.14470 0.15370 0.15958 0.16441 0.16651 0.17344 0.17914 0.18539 0.19204 0.19828 0.20226 0.20365 0.21006 0.21621 0.21821 0.22695 0.22940 0.23603 0.24173 0.24567 0.25305 0.25471 0.25937 0.26450 0.26610 0.26876 0.27187 0.27653 0.28018 0.28623 0.29078 0.29596 0.30233 0.30712 0.30948 0.31872 0.31929 0.32706 0.34011 0.35527 0.36305 0.36980 0.38184 0.38838 0.40350 0.41878 0.42494 0.43498 0.44874 0.45678 0.48324 0.48560 0.50269 0.50510 0.51618 0.52173 0.53261 0.53732 0.53789 0.54547 0.55207 0.56915 0.57330 0.58714 0.59290 0.59523 0.60818 0.62118 0.63538 0.63976 0.64714 0.67160 0.67424 0.68932 0.69695 0.70934 0.76968 0.80477 0.94480 0.95602 0.96679 0.97112 0.97894 0.98293 0.99863 1.00591 1.00766 1.01662 1.01889 1.02668 1.03563 1.04667 1.05084 1.06097 1.06869 1.07837 1.08660 1.09764 1.10316 1.10886 1.11230 1.12171 1.13679 1.15028 1.17724 1.18124 1.22864 1.23833 1.25206 1.26302 1.27734 1.28529 1.30598 1.31068 1.31956 1.32417 1.33343 1.34229 1.35737 1.36175 1.36833 1.37134 1.37821 1.39293 1.39643 1.39954 1.40681 1.41387 1.42271 1.43370 1.44691 1.45506 1.46991 1.47355 1.47452 1.48270 1.50271 1.51279 1.52844 1.53483 1.53981 1.54582 1.56962 1.58392 1.59730 1.60990 1.61974 1.63411 1.64270 1.66298 1.67701 1.68988 1.70214 1.71510 1.72671 1.75603 1.75928 1.76635 1.77784 1.81303 1.85813 1.88017 2.01077 2.02753 2.03149 2.05313 2.08917 2.14052 2.17321 2.19913 2.22377 2.24843 2.25407 2.28658 2.30086 2.31987 2.32692 2.34401 2.36563 2.38458 2.41143 2.42497 2.45325 2.49760 2.52448 2.56760 2.60525 2.62017 2.64566 2.68389 2.68969 2.71673 2.72468 2.73263 2.73876 2.74931 2.76939 2.78888 2.80543 2.81351 2.82430 2.89494 3.07203 3.08668 3.08782 3.09555 3.10378 3.11233 3.11832 3.13021 3.13781 3.14394 3.14568 3.14919 3.15753 3.16278 3.17301 3.18475 3.21032 3.22139 3.25065 3.30931 3.32314 3.32513 3.33769 3.35407 3.36387 3.38670 3.39990 3.55456 3.67235 3.69826 3.70373 3.72324 3.74111 3.75390 3.76810 3.79062 3.81060 3.81472 3.81831 3.84658 3.85621 3.85935 3.88041 3.89467 3.90675 3.91161 3.92085 3.93205 3.93998 3.94620 3.94935 3.95608 3.96723 4.00182 4.10334 4.21074 4.23692 4.37479 4.65447 4.66696 5.00630 5.01375 5.02653 5.04803 5.04988 5.05317 5.06714 5.16536 5.20653 5.33729 5.36425 5.37622 5.38556 5.42851 5.43875 5.45103 5.45859 5.50096 5.63776 5.64403 5.66278 5.68110 5.69229 5.70637 5.72537 5.74498 5.77865 6.34404 6.35132 6.37969 6.42211 6.44737 6.46827 6.54155 6.63760 6.67600 14.56998 49.87859 49.89262 49.90453 49.91466 49.92377 49.93545 49.94739 49.97215 49.99814 66.84053 66.86483 66.87314 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 1.072608 -0.503569 -0.482358 -0.461476 -0.974253 0.487566 0.324932 0.395450 0.394191 -0.722808 0.417153 -0.783470 0.398313 0.307362 0.370916 -0.843543 0.421099 -0.673713 0.319516 -0.719229 0.306121 -0.785964 0.386767 0.383031 -0.733613 0.379934 0.325836 -0.744150 0.314428 0.422923 -1.00000 -4.1885 -4.8112 -1.6798 6.5964 -95.4218 -111.2597 -118.2087 -10.1870 9.1265 -2.8477 12.8749 -2.9630 -9.9120 -10.1870 9.1265 -2.8477 -65.1005 -61.9768 -23.8894 -6.8513 -68.0199 -49.9188 5.5839 -26.4827 10.4741 -12.6945 -2186.8367 -1577.2618 -1214.2647 -74.4385 239.5765 -90.3133 -38.9004 -33.7796 55.5878 -535.5146 -618.1245 -538.1060 -20.0600 34.7414 -38.6642 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF29 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5949754 RMSD=6.546e-09 Dipole=-1.8550007,-1.3115863,1.2545839 Quadrupole=10.9424927,-3.2550556,-7.6874371,-7.9393177,3.4882399,-3.6554843 PG=C01 [X(B1F3H17O9)] 0 -0.288260109 -1.512052361 0.1699608868 0 0.8576607676 -1.6804141764 -0.6920458933 0 -1.4418662405 -1.4757708065 -0.6837389932 0 -0.3959639284 -2.6649041916 0.9836162968 0 -0.1254210802 -0.3066073419 0.9234959658 0 -0.7978660926 -0.217702606 1.6358157741 0 2.6407774026 -1.7967404594 -0.1352810735 0 -1.1457497364 1.6388728725 -1.3137589276 0 1.7127885305 1.0541242309 -2.1080501858 0 -3.1048325173 2.2219934535 1.2199182975 0 -2.3794272669 2.1963087605 0.5546272315 0 1.8704289348 2.4281614307 -0.9108895842 0 2.1778802663 1.892731168 -0.1468737434 0 -3.8934469152 1.9337624765 0.7439001026 0 0.9037683094 2.4737804119 -0.7730617036 0 -0.9032335153 1.9933165789 -0.4337005871 0 -0.5890885077 1.1918852157 0.0441415588 0 3.5538401873 -1.6052606662 0.1373765223 0 3.7496752113 -2.2597437437 0.8193893363 0 1.5250284051 0.2779252561 -2.6804517508 0 1.4119940559 -0.4518291426 -2.051265279 0 2.4284977084 0.7555004319 1.2635535648 0 1.5177606008 0.3927435907 1.228214666 0 2.974520109 0.0137337856 0.9392435662 0 -1.2877617665 0.468830826 -2.7879192166 0 -0.3127460711 0.4399723761 -2.8911344635 0 -1.4686798273 -0.2644264453 -2.1774148168 0 -2.0788465458 0.1926294437 2.8052380471 0 -2.7117273368 -0.5350493112 2.8449251378 0 -2.5281922167 0.8970092219 2.2848531652 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2883,-1.5121,.17;.8577,-1.6804,-.692;-1.4419,-1.4758,-.6837;-.396,-2.6649,.9836;-.1254,-.3066,.9235;-.7979,-.2177,1.6358;2.6408,-1.7967,-.1353;-1.1458,1.6389,-1.3138;1.7128,1.0541,-2.108;-3.1048,2.222,1.2199;-2.3794,2.1963,.5546;1.8704,2.4282,-.9109;2.1779,1.8927,-.1469;-3.8934,1.9338,.7439;.9038,2.4738,-.7731;-.9032,1.9933,-.4337;-.5891,1.1919,.0441;3.5538,-1.6053,.1374;3.7497,-2.2597,.8194;1.525,.2779,-2.6805;1.412,-.4518,-2.0513;2.4285,.7555,1.2636;1.5178,.3927,1.2282;2.9745,.0137,.9392;-1.2878,.4688,-2.7879;-.3127,.44,-2.8911;-1.4687,-.2644,-2.1774;-2.0788,.1926,2.8052;-2.7117,-.535,2.8449;-2.5282,.897,2.2849; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF29 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1068.0608706395 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) -0.0332976540 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443792 0.000000 1.435593 2.308630 0.000000 1.415169 2.312713 2.299570 0.000000 1.430884 2.337471 2.383941 2.374526 0.000000 2.020834 3.209242 2.716212 2.564310 0.983609 0.000000 2.958628 1.871637 4.131804 3.350737 3.315624 4.177848 0.000000 3.586787 3.926557 3.191491 4.935849 3.135486 3.502554 5.246907 0.000000 3.972253 3.195937 4.287293 5.276022 3.797483 4.683744 3.588929 3.023916 0.000000 4.793599 5.880965 4.479155 5.592457 3.919003 3.383368 7.141346 3.255389 5.970659 0.000000 4.274680 5.202107 3.987072 5.267784 3.388392 3.081843 6.451579 2.307285 5.014047 0.984624 0.000000 4.620981 4.237214 5.124801 5.887700 3.850630 4.539395 4.364035 3.143662 1.829214 5.416279 4.501419 0.000000 4.216015 3.848059 4.973690 5.354878 3.359759 4.060416 3.718415 3.531654 2.183068 5.466588 4.620965 0.982310 0.000000 5.020002 6.139808 4.435461 5.782524 4.387429 3.873879 7.575335 3.445397 6.351162 0.965186 1.548228 6.017061 6.136463 0.000000 4.265804 4.155240 4.594446 5.584022 3.415859 3.992785 4.654172 2.278146 2.110007 4.483776 3.552340 0.977502 1.533979 5.060244 0.000000 3.609738 4.082130 3.519547 4.895419 2.781479 3.030282 5.197461 0.979258 3.244857 2.762931 1.788056 2.847807 3.096070 3.214291 1.900333 0.000000 2.723528 3.299266 2.893688 3.974259 1.798258 2.136341 4.404101 1.534133 3.154290 2.961848 2.115366 2.913707 2.860732 3.458154 2.130657 0.984537 0.000000 3.843369 2.821874 5.064393 4.176113 3.980132 4.807077 0.971952 5.892058 3.937479 7.756139 7.059015 4.494578 3.769617 8.267687 4.948773 5.756856 4.999658 0.000000 4.157610 3.314183 5.461329 4.168627 4.340732 5.051397 1.534738 6.611711 4.868319 8.199431 7.582374 5.338716 4.543925 8.718286 5.748159 6.427155 5.598180 0.965319 0.000000 3.823204 2.869535 3.983061 5.076992 4.006757 4.926627 3.468000 3.294402 0.982539 6.358294 5.421320 2.806095 3.074546 6.620261 2.974203 3.726515 3.567663 3.950016 4.861862 0.000000 2.991452 1.914206 3.326124 4.168563 3.351707 4.304981 2.643802 3.384820 1.536749 6.184795 5.308313 3.131288 3.116128 6.453813 3.232845 3.735710 3.331195 3.272318 4.119947 0.970151 0.000000 3.703851 3.496509 4.873421 4.444673 2.786793 3.390446 2.918173 4.494233 3.459643 5.724530 5.068989 2.799543 1.829046 6.451769 3.070031 3.938692 3.283782 2.847431 3.321820 4.074250 3.671369 0.000000 2.830170 2.901916 3.988271 3.615436 1.811627 2.429179 2.813206 3.886998 3.406776 4.971377 4.346797 2.973730 2.139296 5.647164 2.951747 3.344400 2.545480 3.054107 3.490597 3.910359 3.388138 0.980960 0.000000 3.683145 3.164228 4.935298 4.305489 3.116489 3.843133 2.131620 4.969278 3.458378 6.474080 5.794507 3.235965 2.311908 7.133978 3.643053 4.565161 3.858569 1.897300 2.404980 3.908071 3.406080 0.976491 1.532743 0.000000 3.697561 3.689821 2.869285 4.983982 3.965721 4.503416 5.253829 1.887409 3.131787 4.736886 3.917720 4.163698 4.584025 4.627026 3.589189 2.830948 3.005249 6.024975 6.770049 2.821309 2.946007 5.505197 4.899600 5.680308 0.000000 3.630607 3.271373 3.133302 4.965972 3.891513 4.600126 4.617457 2.149272 2.256811 5.279403 4.385107 3.555351 3.980539 5.316606 3.178445 2.966570 3.042628 5.320277 6.128599 1.856896 2.115519 4.987525 4.507995 5.065530 0.980888 0.000000 2.908631 3.102129 1.923315 4.111585 3.379611 3.872067 4.837968 2.114884 3.444580 4.516763 3.787972 4.472557 4.698279 4.386982 3.885678 2.908208 2.798185 5.690501 6.339823 3.083745 2.889518 5.297972 4.577009 5.434423 0.971140 1.530280 0.000000 3.613423 4.935824 3.919472 3.783636 2.757909 1.782367 5.905853 4.464127 6.265706 2.772040 3.028255 5.865491 5.452067 3.251682 5.186894 3.887835 3.292650 6.486683 6.627925 6.564144 6.015556 4.796850 3.932255 5.389847 5.655573 5.968999 5.040638 0.000000 3.739407 5.153887 3.866390 3.655614 3.230024 2.285939 6.254822 4.947007 6.828893 3.224355 3.579973 6.624418 6.225210 3.450478 5.934197 4.518038 3.915646 6.908944 6.987638 7.010051 6.401928 5.530657 4.622026 6.022142 5.896133 6.293501 5.180956 0.965210 0.000000 3.910709 5.193172 3.952560 4.350499 3.012523 2.158208 6.311227 3.925751 6.108044 1.795044 2.168869 5.648457 5.389979 2.305063 4.859568 3.351554 2.977896 6.918391 7.178042 6.439419 6.012184 5.062791 4.211948 5.733296 5.239754 5.648711 4.731103 0.984308 1.548599 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:.096,-1.3218,-.835;1.4451,-.8484,-1.0361;-.6874,-.8007,-1.9192;.1055,-2.7319,-.9548;-.3657,-.8702,.4419;-1.2182,-1.2876,.6997;2.9111,-1.2126,.069;-1.1941,2.007,-.4891;1.8023,2.195,-.1283;-3.9206,.7471,.7665;-3.0547,1.1853,.6003;1.1461,2.4924,1.5531;1.3521,1.607,1.9253;-4.3922,.7942,-.0743;.2206,2.3955,1.2538;-1.359,1.7278,.435;-.9756,.8213,.4597;3.5876,-1.1984,.7667;3.7557,-2.1279,.9658;2.0521,1.9562,-1.048;1.9824,.9887,-1.0631;1.4938,-.1562,2.3908;.7991,-.4534,1.7653;2.3155,-.4938,1.9853;-.5015,2.044,-2.2444;.4156,2.132,-1.9077;-.6253,1.0826,-2.3042;-2.8591,-1.7777,1.1939;-3.2139,-2.3906,.538;-3.3205,-.9247,1.0259; 0.4979452 0.3888056 0.3407851 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= 3.68D-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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60143369052 -1012.64032207607 -0.038888385543 -1012.64050502772 -0.000182951655 -1012.64065844977 -0.000153422046 -1012.64066924750 -0.000010797728 -1012.64067026420 -0.000001016700 -1012.64067029441 -0.000000030217 -1012.64067030852 -0.000000014103 -1012.64067030849 0.000000000027 -1012.64067031 9 1.009181090492e+03 -4.553470656818e+03 1.463610569272e+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. PT2749S Tue Aug 1 19:31:10 2023 -24.64535 -24.63552 -24.63207 -19.12791 -19.12243 -19.12227 -19.11786 -19.11572 -19.11501 -19.11047 -19.11018 -19.10405 -6.83919 -1.18929 -1.14932 -1.14213 -1.02104 -1.01634 -1.01349 -1.00563 -1.00399 -1.00147 -0.99443 -0.99029 -0.98177 -0.57006 -0.53722 -0.53337 -0.52918 -0.52542 -0.52327 -0.52098 -0.51671 -0.51423 -0.50812 -0.49041 -0.48612 -0.43250 -0.42267 -0.41925 -0.41393 -0.41057 -0.40453 -0.40195 -0.40077 -0.39812 -0.39406 -0.38841 -0.37886 -0.37707 -0.36427 -0.34950 -0.32454 -0.32358 -0.32113 -0.31877 -0.31731 -0.31575 -0.31330 -0.30906 -0.30733 -0.00305 0.01797 0.02719 0.03190 0.06271 0.07318 0.07973 0.08239 0.08736 0.10313 0.11752 0.12441 0.12667 0.13174 0.13599 0.14060 0.14258 0.15242 0.15758 0.16218 0.16420 0.17205 0.17634 0.18293 0.18673 0.19307 0.19855 0.19871 0.20648 0.21248 0.21532 0.21987 0.22324 0.23001 0.23368 0.23923 0.24545 0.25223 0.25549 0.25709 0.26024 0.26362 0.26656 0.27349 0.27384 0.27858 0.27964 0.28325 0.28972 0.29292 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1.25920 1.27415 1.28326 1.28867 1.29831 1.30055 1.31243 1.31702 1.32623 1.33602 1.33707 1.35477 1.36310 1.36696 1.38112 1.38458 1.38808 1.40148 1.41027 1.41788 1.41797 1.43841 1.44466 1.45473 1.46677 1.46976 1.47635 1.48592 1.49727 1.50424 1.52244 1.53864 1.54393 1.55342 1.55649 1.56464 1.57496 1.58229 1.59567 1.61948 1.62495 1.63390 1.64562 1.66540 1.67463 1.68673 1.69482 1.69866 1.71279 1.72755 1.74548 1.75162 1.76638 1.79728 1.80254 1.81987 1.83356 1.84268 1.87393 1.87579 1.90153 1.91618 1.95955 1.97030 1.99127 2.01147 2.03286 2.04783 2.07377 2.09867 2.14189 2.15790 2.17478 2.18472 2.20827 2.21564 2.23855 2.24553 2.25528 2.27158 2.27472 2.29409 2.30463 2.32412 2.34358 2.35750 2.37102 2.44310 2.54667 2.55985 2.62200 2.67250 2.71564 2.72395 2.73447 2.74923 2.76071 2.76862 2.77814 2.79025 2.80272 2.81199 2.82469 2.84296 2.84999 2.86864 2.88071 2.90043 2.90876 2.92904 2.99148 3.10506 3.11653 3.14521 3.15287 3.15476 3.16140 3.18461 3.19765 3.22064 3.23664 3.24822 3.26159 3.26866 3.27710 3.29789 3.30183 3.31273 3.33513 3.35656 3.35834 3.37127 3.38107 3.39112 3.39725 3.40450 3.42571 3.44172 3.45101 3.46119 3.47252 3.48496 3.49482 3.50186 3.51204 3.52298 3.52632 3.55283 3.56204 3.56512 3.57523 3.59173 3.60735 3.62089 3.64767 3.67305 3.72347 3.75268 3.78149 3.81142 3.84989 3.89447 3.90858 3.92147 3.93056 3.96766 3.99750 4.02392 4.03253 4.04267 4.05752 4.12326 4.12921 4.14358 4.15191 4.15774 4.16445 4.17934 4.19000 4.20639 4.21530 4.23998 4.25253 4.26668 4.29951 4.30809 4.33938 4.35492 4.36110 4.37066 4.37285 4.39532 4.42859 4.44109 4.63591 4.65268 4.65585 4.67195 4.69461 4.70110 4.70325 4.71820 4.73743 4.75066 4.76368 4.76670 4.78089 4.79181 4.80304 4.81162 4.82189 4.83785 4.86004 4.87447 4.88053 4.90030 4.90643 4.91197 4.91931 4.92651 4.93869 4.96733 4.97910 5.01174 5.01721 5.02230 5.02287 5.03469 5.03758 5.04211 5.04575 5.06371 5.07430 5.10385 5.12194 5.13577 5.16151 5.17296 5.17765 5.20002 5.21303 5.21852 5.22808 5.23515 5.25439 5.26135 5.26615 5.28480 5.28641 5.29607 5.30720 5.31745 5.32418 5.33568 5.34836 5.35348 5.36617 5.36734 5.37741 5.38648 5.40065 5.40664 5.41661 5.42928 5.43678 5.43861 5.44447 5.45570 5.47861 5.48163 5.49580 5.53971 5.57008 5.58371 5.59256 5.59320 5.60050 5.60386 5.60781 5.61528 5.62261 5.63260 5.63856 5.64966 5.66016 5.68617 5.69329 5.70409 5.71187 5.74030 5.75788 5.77042 5.80066 5.81511 5.81774 5.83395 5.87668 5.88707 5.91256 5.92478 5.94609 5.96341 6.01820 6.14852 6.46195 6.48630 6.52001 6.56756 6.57934 6.59952 6.65830 6.66034 6.66154 6.67203 6.68469 6.72505 6.74966 6.77668 6.80321 6.87306 6.87767 6.91705 6.94513 6.95739 6.96107 6.98006 6.98646 7.00225 7.01151 7.02041 7.02356 7.03256 7.04671 7.05883 7.07380 7.07872 7.10237 7.11568 7.12813 7.13936 7.14387 7.16835 7.24082 7.32087 7.37818 7.40436 7.43545 7.46096 7.65265 8.05390 8.08828 14.34721 14.36832 14.37300 14.37391 14.37864 14.38284 14.38572 14.38856 14.39321 14.39432 14.39695 14.40184 14.41012 14.41817 14.42013 14.43913 14.44532 14.45106 14.46102 14.46459 14.46756 14.48418 14.48633 14.49542 14.53599 14.55104 14.63630 14.67821 14.68371 14.68742 14.69613 14.70570 14.70915 14.71215 14.72130 14.77733 14.99706 15.06647 15.07090 15.08363 15.08953 15.09314 15.09639 15.09865 15.09994 16.03802 19.34738 19.36095 19.38476 19.38843 19.39521 19.40653 19.41309 19.42301 19.45550 19.51215 19.53171 19.56779 19.61765 19.65329 19.66908 50.01039 50.01727 50.03813 50.05352 50.06439 50.06518 50.07745 50.09372 50.23417 67.00623 67.07382 67.08011 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 1.375738 -0.539797 -0.539722 -0.532622 -1.226337 0.552452 0.403668 0.375412 0.412222 -0.776148 0.493250 -0.817134 0.423987 0.281134 0.372061 -0.922091 0.565206 -0.716762 0.290936 -0.781224 0.355646 -0.876056 0.473176 0.395979 -0.787722 0.405581 0.352391 -0.782512 0.282644 0.486646 -1.00000 -4.0664 -4.4215 -1.4521 6.1801 -94.1778 -109.7880 -116.4823 -9.6372 8.8024 -3.0105 12.6383 -2.9720 -9.6663 -9.6372 8.8024 -3.0105 -62.0669 -57.1932 -22.0128 -6.5102 -64.8738 -46.7643 5.2093 -25.0604 10.1494 -12.2298 -2160.0381 -1558.8138 -1199.7746 -72.5174 232.9348 -83.7369 -39.8429 -32.2629 52.3806 -532.5144 -607.6189 -529.1712 -20.2415 34.2186 -37.0319 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES25 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF29water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6406703 RMSD=7.799e-09 Dipole=-1.7657792,-1.158632,1.2048075 Quadrupole=10.6747065,-3.4340502,-7.2406562,-7.7016697,3.2630969,-3.540738 PG=C01 [X(B1F3H17O9)] 0 -0.288260109 -1.512052361 0.1699608868 0 0.8576607676 -1.6804141764 -0.6920458933 0 -1.4418662405 -1.4757708065 -0.6837389932 0 -0.3959639284 -2.6649041916 0.9836162968 0 -0.1254210802 -0.3066073419 0.9234959658 0 -0.7978660926 -0.217702606 1.6358157741 0 2.6407774026 -1.7967404594 -0.1352810735 0 -1.1457497364 1.6388728725 -1.3137589276 0 1.7127885305 1.0541242309 -2.1080501858 0 -3.1048325173 2.2219934535 1.2199182975 0 -2.3794272669 2.1963087605 0.5546272315 0 1.8704289348 2.4281614307 -0.9108895842 0 2.1778802663 1.892731168 -0.1468737434 0 -3.8934469152 1.9337624765 0.7439001026 0 0.9037683094 2.4737804119 -0.7730617036 0 -0.9032335153 1.9933165789 -0.4337005871 0 -0.5890885077 1.1918852157 0.0441415588 0 3.5538401873 -1.6052606662 0.1373765223 0 3.7496752113 -2.2597437437 0.8193893363 0 1.5250284051 0.2779252561 -2.6804517508 0 1.4119940559 -0.4518291426 -2.051265279 0 2.4284977084 0.7555004319 1.2635535648 0 1.5177606008 0.3927435907 1.228214666 0 2.974520109 0.0137337856 0.9392435662 0 -1.2877617665 0.468830826 -2.7879192166 0 -0.3127460711 0.4399723761 -2.8911344635 0 -1.4686798273 -0.2644264453 -2.1774148168 0 -2.0788465458 0.1926294437 2.8052380471 0 -2.7117273368 -0.5350493112 2.8449251378 0 -2.5281922167 0.8970092219 2.2848531652