Gaussian 16 GINC-CIBELES2-077 LAMSABHI Optimization acidity/ CONF32 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 46 46 286 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(BF3H11O6)] C1[X(BF3H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8892,-.4187,.4434;-3.1391,-.626,-.1543;-2.0905,-.0357,1.7801;-1.1647,-1.6274,.4284;-1.1119,.5744,-.2908;-1.6432,1.3387,-.539;-.044,-1.2311,-2.6375;2.5283,2.0711,-.0019;.9099,-1.5199,1.0504;2.7306,-.69,-1.3505;2.4552,-.9197,-.4439;.9788,1.5581,1.2045;.2132,1.2844,.6573;1.886,-.5454,-1.8196;.5974,1.9007,2.0178;3.2276,1.9941,-.6626;3.1416,1.0708,-.9637;.2374,-.315,-2.5658;-.2502,.0225,-1.7898;1.7601,-1.1307,1.2828;1.5521,-.1815,1.3798; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141439/Gau-3450.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141439/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF32 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 5 7 8 9 10 10 10 11 12 12 12 14 16 18 20 2 3 4 5 6 13 19 18 16 20 11 14 17 20 13 15 21 18 17 19 21 1.4009 1.405 1.4093 1.4593 0.9634 1.7774 1.815 0.9611 0.9651 0.9635 0.975 0.9769 1.849 1.8732 0.9801 0.9614 1.84 1.8242 0.975 0.9765 0.9766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 13 11 11 14 13 13 15 8 7 7 14 9 9 11 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 19 13 19 19 14 17 17 15 21 21 17 14 19 19 11 21 21 108.5659 109.1043 111.1804 108.5145 111.6852 107.7254 112.0708 113.6143 117.4844 103.3964 106.8784 102.0101 103.7223 95.3173 98.7295 105.1785 91.8637 112.3296 102.8874 100.0591 104.0324 99.7794 98.6603 103.2155 93.5019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 10 10 5 12 10 5 10 10 5 12 11 13 14 17 19 21 11 13 14 17 19 21 20 12 18 16 18 20 20 12 18 16 18 20 5 9 8 3 8 1 5 9 8 3 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.3253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6753 179.1128 170.4639 179.411 171.3786 184.2792 180.185 184.9862 179.0087 176.6983 170.6148 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 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 13 13 11 14 11 11 17 17 14 14 17 17 13 13 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 16 16 18 18 18 18 20 20 20 20 20 20 20 20 6 13 19 6 13 19 6 13 19 15 21 15 21 15 21 7 14 7 14 7 14 8 8 7 19 7 19 9 21 9 21 9 11 9 11 44.1177 160.8691 -80.2214 -77.3186 39.4328 158.3423 163.6125 -79.6361 39.2734 -55.6476 56.82 66.8482 179.3159 178.2872 -69.2451 4.2541 -98.1207 -123.127 134.4982 128.464 26.0892 -33.4459 70.7741 -73.9276 31.9326 -171.1701 -65.3098 30.1485 -73.3202 129.3192 25.8505 -19.7231 78.7819 86.1552 -175.3397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 296 A 286 A 448 296 649.6709322420 21 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= 286 RedAO= T EigKep= 2.29D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Berny optimization. local minimum Step number 35 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00094 0.00284 0.00407 0.00477 0.00538 0.00744 0.00853 0.00950 0.01228 0.01340 0.01502 0.01731 0.02115 0.02567 0.02881 0.03799 0.03941 0.04616 0.04897 0.05078 0.05506 0.05792 0.05848 0.06200 0.06342 0.06922 0.07202 0.07771 0.08374 0.08796 0.08967 0.09423 0.10779 0.11150 0.12014 0.18937 0.20255 0.23747 0.25048 0.27186 0.32467 0.42297 0.44754 0.45804 0.48758 0.50521 0.50803 0.50882 0.52546 0.52859 0.54722 0.55100 0.55246 0.55612 0.63200 1.35722 -3.53493725e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67903 2.68320 2.69960 2.74598 1.82388 3.36069 3.38359 1.82374 1.84216 1.83567 1.85132 1.85349 3.53911 3.51479 1.86043 1.82319 3.53411 3.44121 1.84913 1.85709 1.84825 1.89178 1.89633 1.95128 1.88882 1.95300 1.88094 1.94539 1.97640 1.96535 1.85180 1.91679 1.79970 1.81308 1.62052 1.68680 1.85088 1.61506 2.09405 1.79596 1.91091 1.82797 1.77405 1.70179 1.79478 1.67532 3.00173 3.02019 3.04353 2.95467 3.09072 2.89570 3.22833 3.07058 3.18293 3.10741 3.12059 2.96610 0.83276 2.91924 -1.33053 -1.29311 0.79337 2.82679 2.91553 -1.28119 0.75224 -1.25065 0.86706 0.91473 3.03244 2.93171 -1.23377 0.43290 -1.55111 -1.75958 2.53960 2.56026 0.57625 -0.56897 1.24475 -1.49165 0.42864 -3.12658 -1.20629 0.47747 -1.32592 2.16186 0.35847 -0.28712 1.41540 1.58655 -2.99412 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00005 -0.00005 -0.00017 -0.00029 0.00001 0.00044 -0.00026 -0.00010 -0.00018 -0.00011 -0.00009 -0.00006 -0.00142 0.00012 -0.00012 -0.00005 0.00045 -0.00038 0.00002 -0.00008 -0.00003 -0.00011 -0.00015 -0.00003 0.00003 0.00007 0.00019 -0.00021 -0.00013 0.00122 0.00016 -0.00078 -0.00035 0.00016 0.00152 0.00087 -0.00001 0.00008 -0.00516 -0.00002 0.00250 0.00034 0.00049 0.00075 -0.00005 -0.00051 -0.00029 0.00007 -0.00065 -0.00038 -0.00151 0.00009 0.00161 -0.00003 -0.00061 0.00022 0.00035 0.00021 0.00114 0.00110 0.00141 0.00125 0.00122 0.00152 0.00105 0.00102 0.00132 0.00602 0.00042 0.00578 0.00018 0.00481 -0.00079 0.00425 0.00112 0.00386 0.00073 0.00440 0.00126 -0.00107 -0.00076 -0.00197 -0.00040 -0.00363 -0.00206 -0.00016 -0.00007 0.00081 0.00091 -0.00081 -0.00008 -0.00155 -0.00082 -0.00008 0.00003 0.00011 0.00030 -0.00000 -0.00077 0.00008 0.00008 0.00018 0.00009 0.00007 0.00002 0.00193 -0.00004 0.00013 0.00004 -0.00072 0.00076 -0.00006 0.00008 0.00002 0.00011 0.00015 0.00001 -0.00002 -0.00007 -0.00017 0.00014 0.00019 -0.00143 -0.00019 0.00082 0.00058 -0.00012 -0.00167 -0.00104 0.00002 -0.00003 0.00638 0.00003 -0.00290 -0.00031 -0.00053 -0.00108 0.00005 0.00086 0.00035 -0.00010 0.00065 0.00019 0.00132 -0.00000 -0.00162 0.00009 0.00061 -0.00018 -0.00028 -0.00051 -0.00109 -0.00109 -0.00120 -0.00118 -0.00119 -0.00129 -0.00100 -0.00101 -0.00111 -0.00756 -0.00062 -0.00739 -0.00045 -0.00627 0.00067 -0.00466 -0.00111 -0.00410 -0.00055 -0.00470 -0.00115 0.00108 0.00077 0.00174 0.00007 0.00360 0.00193 0.00045 0.00033 -0.00072 -0.00084 0.00090 -0.00014 0.00190 0.00086 -0.00002 -0.00003 -0.00005 0.00001 0.00000 -0.00033 -0.00017 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00051 0.00008 0.00001 -0.00001 -0.00026 0.00038 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00002 -0.00006 0.00006 -0.00021 -0.00003 0.00004 0.00023 0.00004 -0.00016 -0.00017 0.00001 0.00006 0.00121 0.00001 -0.00040 0.00004 -0.00004 -0.00032 0.00001 0.00036 0.00006 -0.00003 -0.00000 -0.00019 -0.00020 0.00008 -0.00001 0.00006 -0.00000 0.00004 0.00007 -0.00030 0.00005 0.00001 0.00021 0.00007 0.00003 0.00023 0.00005 0.00001 0.00021 -0.00154 -0.00020 -0.00161 -0.00027 -0.00146 -0.00012 -0.00041 0.00001 -0.00025 0.00018 -0.00031 0.00012 0.00000 0.00002 -0.00023 -0.00033 -0.00003 -0.00013 0.00029 0.00026 0.00009 0.00006 0.00010 -0.00022 0.00035 0.00004 2.67900 2.68318 2.69955 2.74599 1.82389 3.36036 3.38342 1.82372 1.84216 1.83565 1.85131 1.85345 3.53962 3.51488 1.86045 1.82318 3.53385 3.44160 1.84909 1.85709 1.84825 1.89178 1.89633 1.95125 1.88882 1.95300 1.88097 1.94533 1.97647 1.96514 1.85177 1.91682 1.79993 1.81311 1.62036 1.68663 1.85089 1.61512 2.09526 1.79597 1.91051 1.82801 1.77401 1.70147 1.79479 1.67568 3.00179 3.02016 3.04353 2.95448 3.09052 2.89578 3.22832 3.07064 3.18293 3.10745 3.12066 2.96581 0.83282 2.91925 -1.33032 -1.29303 0.79340 2.82702 2.91558 -1.28118 0.75245 -1.25219 0.86686 0.91312 3.03217 2.93025 -1.23389 0.43248 -1.55111 -1.75983 2.53977 2.55996 0.57637 -0.56897 1.24477 -1.49187 0.42831 -3.12661 -1.20643 0.47776 -1.32566 2.16195 0.35853 -0.28703 1.41518 1.58690 -2.99408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001726 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.763051e-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 1 1 1 1 5 5 5 7 8 9 10 10 10 11 12 12 12 14 16 18 20 2 3 4 5 6 13 19 18 16 20 11 14 17 20 13 15 21 18 17 19 21 1.4177 1.4199 1.4286 1.4531 0.9652 1.7784 1.7905 0.9651 0.9748 0.9714 0.9797 0.9808 1.8728 1.8599 0.9845 0.9648 1.8702 1.821 0.9785 0.9827 0.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 6 13 11 11 14 13 13 15 8 7 7 14 9 9 11 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 19 13 19 19 14 17 17 15 21 21 17 14 19 19 11 21 21 108.391 108.6517 111.8001 108.2212 111.8989 107.7702 111.4626 113.2396 112.6061 106.1003 109.8239 103.1151 103.8816 92.8488 96.6464 106.0476 92.5363 119.98 102.9012 109.4869 104.7348 101.6454 97.5055 102.8333 95.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 10 5 10 10 5 12 10 5 10 10 5 11 13 14 17 19 21 11 13 14 17 19 20 12 18 16 18 20 20 12 18 16 18 5 9 8 3 8 1 5 9 8 3 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.9866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0439 174.3816 169.2901 177.0851 165.9115 184.9694 175.9311 182.3686 178.0413 178.7966 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 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 13 13 11 14 11 11 17 17 14 14 17 17 13 13 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 16 16 18 18 18 18 20 20 20 20 20 20 20 6 13 19 6 13 19 6 13 19 15 21 15 21 15 21 7 14 7 14 7 14 8 8 7 19 7 19 9 21 9 21 9 11 9 47.7138 167.2599 -76.2335 -74.0896 45.4565 161.9631 167.0474 -73.4065 43.1001 -71.6567 49.679 52.4102 173.7459 167.9745 -70.6898 24.8031 -88.8723 -100.8164 145.5082 146.6924 33.017 -32.5997 71.3189 -85.4651 24.5593 -179.1399 -69.1156 27.3571 -75.9695 123.8653 20.5388 -16.4509 81.0963 90.9024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0207818842 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.8892,-.4187,.4434;-3.1391,-.626,-.1543;-2.0905,-.0357,1.7801;-1.1647,-1.6274,.4285;-1.1119,.5744,-.2908;-1.6432,1.3387,-.539;-.044,-1.2311,-2.6375;2.5283,2.0711,-.0019;.9099,-1.5199,1.0504;2.7306,-.69,-1.3505;2.4552,-.9197,-.4438;.9788,1.5581,1.2045;.2132,1.2844,.6573;1.886,-.5454,-1.8196;.5974,1.9007,2.0178;3.2276,1.9941,-.6626;3.1416,1.0708,-.9637;.2374,-.3149,-2.5658;-.2502,.0225,-1.7898;1.7601,-1.1307,1.2828;1.5521,-.1815,1.3797; 0.000000 1.400861 0.000000 1.404953 2.278071 0.000000 1.409307 2.289291 2.284189 0.000000 1.459273 2.359891 2.370339 2.316871 0.000000 2.028304 2.499132 2.732609 3.156358 0.963362 0.000000 3.681944 4.014009 5.013193 3.288295 3.147558 3.683088 0.000000 5.090366 6.278301 5.380311 5.244220 3.946487 4.269254 4.946481 0.000000 3.068565 4.317944 3.426058 2.168416 3.205072 4.149227 3.820145 4.076994 0.000000 4.963272 5.990678 5.785457 4.383627 4.181638 4.889176 3.106036 3.079447 3.125349 0.000000 4.462296 5.609482 5.137207 3.790104 3.870393 4.680439 3.339893 3.024192 2.231777 0.975001 0.000000 3.565501 4.855315 3.506090 3.917159 2.752257 3.156448 4.856624 2.029621 3.082648 3.827563 3.322094 0.000000 2.714110 3.942868 2.882778 3.229429 1.777356 2.209178 4.153275 2.532429 2.916146 3.777098 3.331246 0.980065 0.000000 4.403326 5.294450 5.387961 3.940899 3.546609 4.200606 2.205397 3.250074 3.184202 0.976909 1.535210 3.793816 3.504517 0.000000 3.747181 5.006321 3.321297 4.251817 3.163922 3.445764 5.647226 2.799408 3.568483 4.754707 4.179223 0.961423 1.542167 4.729664 0.000000 5.764222 6.903464 6.194264 5.796302 4.580920 4.916238 5.000548 0.965084 4.544688 2.815038 3.022406 2.955129 3.366339 3.096446 3.756463 0.000000 5.432044 6.555988 6.010596 5.268925 4.334872 4.811057 4.271792 1.517134 3.968428 1.848986 2.168757 3.100924 3.353882 2.218419 4.006333 0.974978 0.000000 3.686243 4.160877 4.937980 3.557199 2.790516 3.221664 0.961089 4.185090 3.870489 2.798843 3.128411 4.274701 3.598178 1.824182 5.103701 4.230255 3.594609 0.000000 2.805081 3.382540 4.016795 2.911895 1.815020 2.288602 1.527242 3.887617 3.433869 3.096031 3.165183 3.582564 2.792100 2.210529 4.329454 4.153643 3.644911 0.976543 0.000000 3.811734 5.130545 4.034104 3.087221 3.692177 4.582541 4.316648 3.534406 0.963548 2.840793 1.873194 2.801116 2.935445 3.159634 3.328901 3.962611 3.435323 4.218487 3.848659 0.000000 3.574333 4.955652 3.667492 3.221250 3.234062 4.025263 4.448311 2.817082 1.520649 3.016860 2.164726 1.839975 2.112660 3.237262 2.377823 3.422190 3.096135 4.160949 3.651871 0.976580 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:2.0524,-.0332,-.0721;3.1527,.7396,-.4653;2.4542,-1.3772,.0048;1.6308,.3818,1.2071;.9303,.1425,-.9883;1.2091,.1226,-1.9102;-.2007,2.8743,.0912;-2.7952,-1.1493,-1.1525;-.2246,-.4696,1.9381;-2.6701,1.1624,.878;-2.1565,.4641,1.3243;-.9426,-1.8563,-.7197;-.2759,-1.1595,-.8947;-2.0045,1.6293,.3364;-.4766,-2.6878,-.8458;-3.5882,-.6006,-1.1153;-3.3673,.0544,-.4277;-.6563,2.4075,-.6146;-.0968,1.6245,-.7803;-1.0671,-.937,1.9233;-1.0599,-1.3826,1.0543; 1.1695969 0.5214515 0.4737583 -24.63436 -24.63152 -24.62963 -19.12433 -19.12165 -19.11867 -19.11429 -19.10821 -19.10506 -6.84010 -1.19117 -1.14639 -1.14331 -1.02181 -1.01459 -1.00844 -1.00042 -0.99440 -0.98801 -0.56566 -0.53753 -0.52990 -0.52625 -0.51874 -0.51694 -0.51415 -0.49318 -0.48908 -0.42837 -0.42202 -0.40992 -0.40735 -0.40356 -0.40051 -0.39712 -0.38468 -0.37742 -0.37420 -0.35943 -0.34830 -0.32389 -0.32090 -0.31804 -0.31243 -0.31069 -0.30895 -0.00381 0.02744 0.02804 0.03236 0.06821 0.08185 0.08466 0.10177 0.11916 0.12419 0.12564 0.13700 0.14383 0.14658 0.16419 0.17066 0.17509 0.18018 0.19175 0.20192 0.20885 0.20979 0.21546 0.22064 0.23208 0.23813 0.24177 0.24721 0.25545 0.26012 0.26331 0.26872 0.27233 0.27614 0.27724 0.28499 0.28816 0.29078 0.30364 0.31622 0.32688 0.33735 0.33938 0.35647 0.36796 0.39127 0.41073 0.41511 0.44047 0.45006 0.47572 0.47998 0.48672 0.50196 0.53472 0.53714 0.54682 0.55088 0.56321 0.56758 0.57598 0.58483 0.58602 0.61874 0.63692 0.66308 0.66567 0.68463 0.68707 0.76849 0.93196 0.96591 0.96940 0.97922 0.98738 0.99806 1.01789 1.03321 1.03784 1.05038 1.06187 1.06918 1.07885 1.08506 1.09220 1.10209 1.12230 1.16521 1.18694 1.20163 1.22666 1.24221 1.26152 1.28609 1.30415 1.30743 1.31950 1.33405 1.34119 1.34705 1.36451 1.36746 1.37343 1.37615 1.38278 1.39549 1.41022 1.43104 1.43424 1.44354 1.45496 1.46928 1.48221 1.48572 1.50494 1.51398 1.52099 1.54729 1.57079 1.59237 1.62204 1.64061 1.65838 1.68429 1.69421 1.74124 1.76527 1.78487 1.81019 1.82277 1.98794 2.01410 2.04380 2.04565 2.06236 2.11869 2.13644 2.19271 2.22120 2.25334 2.30737 2.31067 2.34583 2.35490 2.41814 2.45719 2.46620 2.54669 2.60280 2.63731 2.67229 2.70282 2.72732 2.73935 2.74485 2.76699 2.80477 2.82753 3.07286 3.09607 3.10148 3.11192 3.11882 3.13135 3.13774 3.14317 3.15415 3.16132 3.16814 3.18495 3.22661 3.32695 3.33027 3.35051 3.37254 3.39578 3.52696 3.66659 3.70543 3.71800 3.76606 3.78653 3.79752 3.80845 3.81628 3.82271 3.84473 3.85121 3.89288 3.89455 3.92026 3.92562 3.93924 3.95526 3.95777 3.98342 3.98662 4.11842 4.25207 4.27033 4.37843 4.65635 4.66418 4.95977 5.02125 5.04531 5.05640 5.05797 5.14023 5.32383 5.34387 5.39844 5.41291 5.49180 5.50094 5.57561 5.68067 5.70199 5.71806 5.74853 5.78216 6.30114 6.31239 6.33214 6.38833 6.41004 6.43097 6.44934 6.57602 6.60142 14.57636 49.89027 49.90471 49.91656 49.93601 49.94932 49.96897 66.83351 66.84598 66.85409 1-A. 4.1418 -1.1523 -2.3132 4.8819 -128.4651 -66.0969 -71.8795 2.1354 -6.1646 6.6240 -39.6513 22.7169 16.9343 2.1354 -6.1646 6.6240 94.5483 -18.7062 -22.3684 13.5735 1.5021 21.4387 39.1563 0.6599 1.6837 5.9033 -2565.1109 -568.7604 -455.6759 -42.0372 -93.3266 42.9598 68.5380 -15.4903 25.4386 -487.2933 -454.3316 -205.8010 -32.8641 6.3022 -7.5911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; 0.000000 1.417680 0.000000 1.419890 2.301321 0.000000 1.428568 2.312150 2.307684 0.000000 1.453112 2.377274 2.380481 2.327971 0.000000 2.017270 2.527864 2.711047 3.172849 0.965157 0.000000 3.660461 3.817420 5.050387 3.382544 3.177930 3.660767 0.000000 4.883183 6.104551 5.279035 4.898050 3.795500 4.222319 4.900351 0.000000 2.871827 4.097814 3.269626 1.887810 3.117267 4.062089 4.073002 3.865450 0.000000 4.824229 5.792113 5.740228 4.088983 4.197586 4.976727 3.270960 3.093399 3.100382 0.000000 4.318011 5.415094 5.078828 3.486088 3.877194 4.743396 3.569207 2.983287 2.207945 0.979678 0.000000 3.576048 4.903815 3.608336 3.833234 2.756652 3.200719 4.970895 1.873773 3.043561 3.898865 3.386985 0.000000 2.704365 3.973461 2.931171 3.156530 1.778401 2.246383 4.267679 2.408013 2.847850 3.866602 3.403800 0.984500 0.000000 4.267093 5.094067 5.341958 3.674578 3.564366 4.288780 2.328084 3.235792 3.150244 0.980824 1.543650 3.858826 3.593998 0.000000 3.897669 5.198239 3.585436 4.335404 3.223287 3.498162 5.798460 2.609038 3.648674 4.848434 4.288279 0.964792 1.557306 4.816517 0.000000 5.574609 6.730795 6.111874 5.465533 4.456937 4.892734 4.960731 0.974829 4.384264 2.839750 2.999500 2.830881 3.278328 3.090945 3.581602 0.000000 5.263844 6.380030 5.951144 4.952467 4.260349 4.831770 4.283442 1.527655 3.855996 1.872814 2.156288 3.059455 3.338249 2.212387 3.942518 0.978515 0.000000 3.596638 4.018153 4.897795 3.466721 2.772294 3.239160 0.965079 4.015746 3.860770 2.798260 3.142152 4.234754 3.592390 1.821011 5.087237 4.069437 3.468013 0.000000 2.705133 3.247590 3.967765 2.818156 1.790519 2.304259 1.542591 3.740902 3.385156 3.118700 3.184560 3.563606 2.795307 2.237029 4.339191 4.028529 3.560002 0.982731 0.000000 3.685043 4.979754 3.965317 2.838917 3.669982 4.579398 4.579687 3.379344 0.971396 2.831140 1.859949 2.819207 2.937572 3.153181 3.449970 3.844296 3.356997 4.225245 3.841271 0.000000 3.547838 4.931250 3.703937 3.078578 3.274058 4.088692 4.709867 2.642787 1.523894 3.044857 2.189887 1.870172 2.151682 3.280086 2.496318 3.282503 3.015946 4.191526 3.687895 0.978054 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.9847,-.0321,-.0564;3.0714,.8354,-.3325;2.4826,-1.3586,.0362;1.4255,.3245,1.2089;.9344,.0841,-1.0539;1.293,.0526,-1.9495;-.0836,2.9825,-.24;-2.6733,-1.0948,-1.0662;-.1437,-.5403,1.8035;-2.5569,1.223,.9791;-2.0523,.488,1.3852;-.9899,-1.8731,-.7985;-.2709,-1.22,-.9591;-1.8971,1.6766,.4126;-.6393,-2.7288,-1.0735;-3.4779,-.5449,-1.0434;-3.2684,.1204,-.3571;-.6325,2.3457,-.714;-.0513,1.5644,-.8462;-1.0104,-.9734,1.8732;-1.0875,-1.4436,1.019; 1.1623606 0.5463927 0.4948516 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 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= 286 RedAO= T EigKep= 2.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 1.62949147e+00 -4.53360084e-01 -9.10078114e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.005990026 0.005165066 -0.005097876 -0.010786126 -0.001637196 -0.004945024 -0.001259764 0.003303327 0.009900119 0.007104308 -0.007393597 0.000393231 0.003078049 0.001472604 -0.001507660 -0.001614804 0.000475129 0.000245656 -0.001550431 -0.004149418 -0.001320859 -0.004598725 0.000216238 0.004477831 -0.005158224 -0.002377167 -0.001025867 0.003836741 0.000518004 -0.001259399 -0.000589725 -0.001157418 0.003398598 0.005349373 0.000197417 -0.001720902 -0.003549894 -0.001900808 -0.001890865 -0.002567305 0.000106380 -0.002095049 -0.000976044 0.001668277 0.003263110 0.003753211 0.003582416 -0.001884636 -0.000437349 -0.003985601 -0.001532504 0.003386408 0.002111825 -0.002411834 -0.002904087 0.001556966 0.004570963 0.003754294 -0.001252184 0.000058454 -0.000259932 0.003479740 0.000384513 0.010786126 0.003557986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.145559503419 -783.145570501775 -0.000010998356 -783.145570556293 -0.000000054518 -783.145570609178 -0.000000052885 -783.145570612988 -0.000000003810 -783.145570612995 -0.000000000007 -783.145570613049 -0.000000000054 -783.145570613 7 7.806447179886e+02 -3.181590393225e+03 9.631847453683e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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) PT12390.300S Wed Jun 28 09:00:48 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 B F F F O H H H H O H O H H H O H O H O H 1.002425 -0.467464 -0.476134 -0.482510 -0.840558 0.322284 0.308406 0.357364 0.295879 -0.803754 0.379792 -0.763500 0.415382 0.412872 0.331895 -0.758075 0.379194 -0.728292 0.412035 -0.677065 0.379826 -1.00000 -24.63983 -24.63296 -24.63118 -19.12654 -19.12120 -19.11972 -19.11638 -19.10726 -19.10229 -6.84772 -1.18908 -1.14749 -1.14196 -1.02112 -1.01220 -1.00722 -0.99858 -0.99434 -0.98376 -0.56877 -0.53998 -0.53068 -0.52646 -0.51727 -0.51417 -0.51131 -0.49115 -0.48823 -0.42891 -0.42458 -0.41185 -0.40837 -0.40500 -0.39928 -0.39356 -0.38230 -0.37824 -0.37204 -0.36167 -0.35242 -0.32520 -0.32056 -0.31681 -0.31519 -0.30873 -0.30642 -0.00346 0.02719 0.02872 0.03267 0.07085 0.08171 0.08623 0.10304 0.11455 0.12796 0.12992 0.14009 0.14463 0.14814 0.16209 0.16587 0.18065 0.18569 0.19221 0.20119 0.20462 0.21111 0.21301 0.21977 0.23721 0.23769 0.24804 0.24941 0.25374 0.25788 0.26393 0.26889 0.27384 0.27729 0.28123 0.28743 0.28910 0.29452 0.30782 0.31292 0.32312 0.33085 0.33931 0.34946 0.36030 0.38066 0.39834 0.40870 0.43561 0.45124 0.46436 0.48044 0.48697 0.50527 0.52840 0.53330 0.54162 0.54826 0.56028 0.56622 0.57635 0.58460 0.58882 0.61799 0.63397 0.65886 0.66363 0.68019 0.68905 0.75942 0.92740 0.95673 0.96930 0.97642 0.99318 1.00706 1.02073 1.03508 1.03812 1.04959 1.05599 1.07030 1.08217 1.08839 1.09748 1.10009 1.12102 1.15648 1.17987 1.20094 1.22719 1.24526 1.26764 1.29119 1.30268 1.31122 1.32234 1.34237 1.34547 1.35076 1.35666 1.37050 1.37536 1.38591 1.39010 1.39831 1.41227 1.41977 1.43718 1.44127 1.45510 1.46875 1.47607 1.48524 1.50444 1.51355 1.53218 1.56036 1.57830 1.59301 1.60890 1.65297 1.66351 1.68761 1.69751 1.73804 1.76799 1.78416 1.81575 1.82323 1.97451 1.99588 2.02997 2.04715 2.06487 2.10315 2.17893 2.21747 2.23624 2.25586 2.30593 2.32588 2.35964 2.37894 2.41831 2.45528 2.46355 2.53553 2.58143 2.61543 2.67360 2.70237 2.72301 2.73081 2.74684 2.76523 2.80699 2.83201 3.07541 3.08301 3.09470 3.11082 3.12102 3.12754 3.13834 3.14763 3.15193 3.15827 3.17610 3.18663 3.22255 3.32320 3.32869 3.34510 3.36604 3.39745 3.51931 3.66529 3.70951 3.71582 3.75464 3.78557 3.79389 3.80693 3.81619 3.82267 3.84399 3.85927 3.88647 3.88992 3.91642 3.92412 3.92950 3.94515 3.95934 3.97202 3.97860 4.10312 4.22446 4.24423 4.36169 4.64920 4.65523 4.96347 5.01467 5.03843 5.05187 5.06007 5.13275 5.31939 5.34456 5.39835 5.41467 5.47773 5.49427 5.56731 5.67380 5.68604 5.70221 5.75018 5.76096 6.30347 6.31341 6.33368 6.38966 6.40927 6.44803 6.45429 6.57010 6.63472 14.54602 49.88921 49.90826 49.91087 49.93549 49.94949 49.96783 66.83157 66.84284 66.85321 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 B F F F O H H H H O H O H H H O H O H O H 0.957538 -0.459488 -0.470481 -0.476279 -0.786095 0.327996 0.311957 0.374798 0.295408 -0.795900 0.380439 -0.760127 0.404359 0.407594 0.343416 -0.772760 0.367910 -0.739399 0.407410 -0.678110 0.359815 -1.00000 1.86216791e+00 -5.02401644e-01 -1.42105440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7332 -1.2770 -3.6120 6.0893 -125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610 -38.4532 23.6919 14.7613 3.9703 -6.5109 6.2610 89.4822 -11.0684 -25.5770 11.9774 -0.9702 16.4422 40.9185 -4.0419 -7.9604 5.4133 -2401.3054 -521.8246 -462.5197 -33.0185 -88.0851 54.9783 60.8818 -14.4565 29.6489 -469.9448 -427.3163 -204.6460 -31.6031 10.8927 -0.1080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.1455706 2.154E-9 1.151E-5 -21.6019955,11.7580617,9.8439338,-11.173989,10.8969157,9.1286309 C01 [X(B1F3H11O6)] -2.1387353 1.0249901 0.3386427 0.000007659 -0.000005365 0.000000312 0.000016666 -0.000007050 -0.000001989 -0.000002748 -0.000007179 -0.000023445 -0.000009957 0.000011619 0.000003002 0.000004690 -0.000014649 0.000003933 -0.000001730 -0.000007052 -0.000009719 0.000021689 -0.000000075 0.000006474 0.000016848 0.000006669 -0.000025524 0.000019191 0.000010909 0.000004661 -0.000001165 -0.000001765 0.000004239 -0.000000145 0.000000142 0.000003829 -0.000019933 -0.000002275 0.000002615 0.000002513 0.000009125 0.000001930 0.000018125 -0.000005771 0.000014622 -0.000009758 0.000001531 -0.000014597 -0.000030858 -0.000011289 0.000023788 0.000003716 0.000025210 0.000007860 -0.000016569 -0.000007890 -0.000003703 0.000001649 -0.000007687 -0.000008229 -0.000014757 0.000010678 0.000004831 -0.000005126 0.000002164 0.000005108 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; Gaussian 16 GINC-CIBELES2-077 LAMSABHI Optimization acidity/ CONF32 water EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; Optimization acidity/ CONF32 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/acidity/water/CONF32/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 1 1 1 1 5 5 5 7 8 9 10 10 10 11 12 12 12 14 16 18 20 2 3 4 5 6 13 19 18 16 20 11 14 17 20 13 15 21 18 17 19 21 1.4177 1.4199 1.4286 1.4531 0.9652 1.7784 1.7905 0.9651 0.9748 0.9714 0.9797 0.9808 1.8728 1.8599 0.9845 0.9648 1.8702 1.821 0.9785 0.9827 0.9781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 6 13 11 11 14 13 13 15 8 7 7 14 9 9 11 1 1 1 1 1 1 5 5 5 5 5 5 10 10 10 12 12 12 16 18 18 18 20 20 20 3 4 5 4 5 5 6 13 19 13 19 19 14 17 17 15 21 21 17 14 19 19 11 21 21 108.391 108.6517 111.8001 108.2212 111.8989 107.7702 111.4626 113.2396 112.6061 106.1003 109.8239 103.1151 103.8816 92.8488 96.6464 106.0476 92.5363 119.98 102.9012 109.4869 104.7348 101.6454 97.5055 102.8333 95.989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 10 5 10 10 5 12 10 5 10 10 5 12 11 13 14 17 19 21 11 13 14 17 19 21 20 12 18 16 18 20 20 12 18 16 18 20 5 9 8 3 8 1 5 9 8 3 8 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 171.9866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0439 174.3816 169.2901 177.0851 165.9115 184.9694 175.9311 182.3686 178.0413 178.7966 169.9451 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 2 2 2 3 3 3 4 4 4 1 1 6 6 19 19 1 1 6 6 13 13 11 14 11 11 17 17 14 14 17 17 13 13 15 15 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 18 18 18 18 18 18 16 16 18 18 18 18 20 20 20 20 20 20 20 20 6 13 19 6 13 19 6 13 19 15 21 15 21 15 21 7 14 7 14 7 14 8 8 7 19 7 19 9 21 9 21 9 11 9 11 47.7138 167.2599 -76.2335 -74.0896 45.4565 161.9631 167.0474 -73.4065 43.1001 -71.6567 49.679 52.4102 173.7459 167.9745 -70.6898 24.8031 -88.8723 -100.8164 145.5082 146.6924 33.017 -32.5997 71.3189 -85.4651 24.5593 -179.1399 -69.1156 27.3571 -75.9695 123.8653 20.5388 -16.4509 81.0963 90.9024 -171.5504 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00063 0.00126 0.00217 0.00292 0.00320 0.00337 0.00475 0.00525 0.00567 0.00698 0.00779 0.00819 0.00847 0.01090 0.01203 0.01275 0.01401 0.01474 0.01488 0.01550 0.01669 0.01722 0.01783 0.01902 0.02052 0.02667 0.03761 0.04196 0.05827 0.06121 0.06594 0.07133 0.07254 0.07829 0.09271 0.16083 0.17210 0.17806 0.18636 0.22661 0.25750 0.27667 0.36681 0.38317 0.40639 0.44637 0.44903 0.46674 0.47044 0.47636 0.48549 0.49407 0.52400 0.52620 0.52751 0.53832 Angle between quadratic step and forces= 77.60 degrees. 1 2 3 0.00122672 0.00000127 0.00000000 0.00000081 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.67903 2.68320 2.69960 2.74598 1.82388 3.36069 3.38359 1.82374 1.84216 1.83567 1.85132 1.85349 3.53911 3.51479 1.86043 1.82319 3.53411 3.44121 1.84913 1.85709 1.84825 1.89178 1.89633 1.95128 1.88882 1.95300 1.88094 1.94539 1.97640 1.96535 1.85180 1.91679 1.79970 1.81308 1.62052 1.68680 1.85088 1.61506 2.09405 1.79596 1.91091 1.82797 1.77405 1.70179 1.79478 1.67532 3.00173 3.02019 3.04353 2.95467 3.09072 2.89570 3.22833 3.07058 3.18293 3.10741 3.12059 2.96610 0.83276 2.91924 -1.33053 -1.29311 0.79337 2.82679 2.91553 -1.28119 0.75224 -1.25065 0.86706 0.91473 3.03244 2.93171 -1.23377 0.43290 -1.55111 -1.75958 2.53960 2.56026 0.57625 -0.56897 1.24475 -1.49165 0.42864 -3.12658 -1.20629 0.47747 -1.32592 2.16186 0.35847 -0.28712 1.41540 1.58655 -2.99412 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00007 -0.00002 0.00001 -0.00036 -0.00012 -0.00003 -0.00005 -0.00003 -0.00000 -0.00006 0.00080 -0.00004 -0.00001 -0.00002 -0.00010 0.00093 -0.00008 -0.00001 -0.00003 -0.00000 -0.00005 -0.00004 0.00006 0.00002 0.00001 -0.00010 0.00042 -0.00080 -0.00026 -0.00083 0.00168 0.00011 -0.00035 -0.00007 -0.00000 0.00017 0.00225 0.00010 -0.00101 0.00002 -0.00094 -0.00071 -0.00002 0.00079 0.00060 -0.00012 0.00012 0.00002 -0.00026 -0.00044 0.00011 -0.00010 -0.00021 -0.00023 -0.00017 -0.00040 0.00097 0.00086 0.00275 0.00099 0.00088 0.00277 0.00090 0.00079 0.00268 -0.00211 0.00040 -0.00210 0.00041 -0.00235 0.00016 -0.00290 -0.00139 -0.00160 -0.00009 -0.00180 -0.00028 0.00049 0.00056 0.00086 0.00013 0.00121 0.00048 -0.00022 -0.00027 -0.00036 -0.00041 -0.00059 -0.00127 -0.00022 -0.00091 -0.00001 -0.00008 -0.00007 -0.00002 0.00001 -0.00036 -0.00012 -0.00003 -0.00005 -0.00003 -0.00000 -0.00006 0.00080 -0.00004 -0.00001 -0.00002 -0.00010 0.00093 -0.00008 -0.00001 -0.00003 -0.00000 -0.00005 -0.00004 0.00006 0.00002 0.00001 -0.00010 0.00042 -0.00080 -0.00026 -0.00084 0.00168 0.00011 -0.00035 -0.00007 -0.00000 0.00017 0.00225 0.00010 -0.00101 0.00002 -0.00094 -0.00071 -0.00002 0.00079 0.00060 -0.00012 0.00012 0.00002 -0.00026 -0.00044 0.00011 -0.00010 -0.00021 -0.00023 -0.00017 -0.00040 0.00097 0.00086 0.00275 0.00099 0.00088 0.00277 0.00090 0.00079 0.00268 -0.00211 0.00040 -0.00210 0.00041 -0.00235 0.00016 -0.00290 -0.00139 -0.00160 -0.00009 -0.00180 -0.00028 0.00049 0.00056 0.00086 0.00013 0.00121 0.00048 -0.00022 -0.00027 -0.00036 -0.00041 -0.00059 -0.00127 -0.00022 -0.00090 2.67902 2.68313 2.69953 2.74596 1.82389 3.36033 3.38347 1.82371 1.84211 1.83564 1.85132 1.85343 3.53991 3.51475 1.86042 1.82317 3.53402 3.44214 1.84905 1.85708 1.84822 1.89178 1.89628 1.95124 1.88887 1.95303 1.88096 1.94529 1.97682 1.96455 1.85154 1.91595 1.80138 1.81319 1.62017 1.68673 1.85088 1.61523 2.09629 1.79607 1.90990 1.82798 1.77310 1.70109 1.79476 1.67611 3.00234 3.02007 3.04365 2.95468 3.09046 2.89526 3.22844 3.07048 3.18272 3.10718 3.12042 2.96570 0.83374 2.92010 -1.32778 -1.29212 0.79424 2.82956 2.91643 -1.28040 0.75491 -1.25276 0.86746 0.91264 3.03285 2.92936 -1.23361 0.42999 -1.55250 -1.76118 2.53951 2.55847 0.57597 -0.56848 1.24531 -1.49079 0.42877 -3.12538 -1.20582 0.47725 -1.32619 2.16150 0.35806 -0.28771 1.41412 1.58633 -2.99502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.004712 0.001227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.463159e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.6268599648 21 21 21 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) -0.0211622813 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.417680 0.000000 1.419890 2.301321 0.000000 1.428568 2.312150 2.307684 0.000000 1.453112 2.377274 2.380481 2.327971 0.000000 2.017270 2.527864 2.711047 3.172849 0.965157 0.000000 3.660461 3.817420 5.050387 3.382544 3.177930 3.660767 0.000000 4.883183 6.104551 5.279035 4.898050 3.795500 4.222319 4.900351 0.000000 2.871827 4.097814 3.269626 1.887810 3.117267 4.062089 4.073002 3.865450 0.000000 4.824229 5.792113 5.740228 4.088983 4.197586 4.976727 3.270960 3.093399 3.100382 0.000000 4.318011 5.415094 5.078828 3.486088 3.877194 4.743396 3.569207 2.983287 2.207945 0.979678 0.000000 3.576048 4.903815 3.608336 3.833234 2.756652 3.200719 4.970895 1.873773 3.043561 3.898865 3.386985 0.000000 2.704365 3.973461 2.931171 3.156530 1.778401 2.246383 4.267679 2.408013 2.847850 3.866602 3.403800 0.984500 0.000000 4.267093 5.094067 5.341958 3.674578 3.564366 4.288780 2.328084 3.235792 3.150244 0.980824 1.543650 3.858826 3.593998 0.000000 3.897669 5.198239 3.585436 4.335404 3.223287 3.498162 5.798460 2.609038 3.648674 4.848434 4.288279 0.964792 1.557306 4.816517 0.000000 5.574609 6.730795 6.111874 5.465533 4.456937 4.892734 4.960731 0.974829 4.384264 2.839750 2.999500 2.830881 3.278328 3.090945 3.581602 0.000000 5.263844 6.380030 5.951144 4.952467 4.260349 4.831770 4.283442 1.527655 3.855996 1.872814 2.156288 3.059455 3.338249 2.212387 3.942518 0.978515 0.000000 3.596638 4.018153 4.897795 3.466721 2.772294 3.239160 0.965079 4.015746 3.860770 2.798260 3.142152 4.234754 3.592390 1.821011 5.087237 4.069437 3.468013 0.000000 2.705133 3.247590 3.967765 2.818156 1.790519 2.304259 1.542591 3.740902 3.385156 3.118700 3.184560 3.563606 2.795307 2.237029 4.339191 4.028529 3.560002 0.982731 0.000000 3.685043 4.979754 3.965317 2.838917 3.669982 4.579398 4.579687 3.379344 0.971396 2.831140 1.859949 2.819207 2.937572 3.153181 3.449970 3.844296 3.356997 4.225245 3.841271 0.000000 3.547838 4.931250 3.703937 3.078578 3.274058 4.088692 4.709867 2.642787 1.523894 3.044857 2.189887 1.870172 2.151682 3.280086 2.496318 3.282503 3.015946 4.191526 3.687895 0.978054 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.9847,-.0321,-.0564;3.0714,.8354,-.3325;2.4826,-1.3586,.0362;1.4255,.3245,1.2089;.9344,.0841,-1.0539;1.293,.0526,-1.9495;-.0836,2.9825,-.24;-2.6733,-1.0948,-1.0662;-.1437,-.5403,1.8035;-2.5569,1.223,.9791;-2.0523,.488,1.3852;-.9899,-1.8731,-.7985;-.2709,-1.22,-.9591;-1.8971,1.6766,.4126;-.6393,-2.7288,-1.0735;-3.4779,-.5449,-1.0434;-3.2684,.1204,-.3571;-.6325,2.3457,-.714;-.0513,1.5644,-.8462;-1.0104,-.9734,1.8732;-1.0875,-1.4436,1.019; 1.1623606 0.5463927 0.4948516 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= 286 RedAO= T EigKep= 2.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.145570613044 -783.145570613 1 7.806447216181e+02 -3.181590393872e+03 9.631847423853e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6539 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=855312796. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.67D-14 1.52D-09 XBig12= 3.25D+01 1.24D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.67D-14 1.52D-09 XBig12= 1.94D+00 1.52D-01. 63 vectors produced by pass 2 Test12= 1.67D-14 1.52D-09 XBig12= 3.91D-02 3.63D-02. 63 vectors produced by pass 3 Test12= 1.67D-14 1.52D-09 XBig12= 1.17D-04 1.36D-03. 63 vectors produced by pass 4 Test12= 1.67D-14 1.52D-09 XBig12= 2.25D-07 4.56D-05. 46 vectors produced by pass 5 Test12= 1.67D-14 1.52D-09 XBig12= 3.00D-10 1.95D-06. 7 vectors produced by pass 6 Test12= 1.67D-14 1.52D-09 XBig12= 3.27D-13 7.02D-08. 3 vectors produced by pass 7 Test12= 1.67D-14 1.52D-09 XBig12= 4.08D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 371 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.645 0.291 86.413 -1.034 0.828 82.745 79.145 0.358 81.701 -1.208 1.697 77.284 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3164.400S Wed Jun 28 09:07:25 2023 -24.63983 -24.63296 -24.63118 -19.12654 -19.12120 -19.11972 -19.11638 -19.10726 -19.10229 -6.84772 -1.18908 -1.14749 -1.14196 -1.02112 -1.01220 -1.00722 -0.99858 -0.99434 -0.98376 -0.56877 -0.53998 -0.53068 -0.52646 -0.51727 -0.51417 -0.51131 -0.49115 -0.48823 -0.42891 -0.42458 -0.41185 -0.40837 -0.40500 -0.39928 -0.39356 -0.38230 -0.37824 -0.37204 -0.36167 -0.35242 -0.32520 -0.32056 -0.31681 -0.31519 -0.30873 -0.30642 -0.00346 0.02719 0.02872 0.03267 0.07085 0.08171 0.08623 0.10304 0.11455 0.12796 0.12992 0.14009 0.14463 0.14814 0.16209 0.16587 0.18065 0.18569 0.19221 0.20119 0.20462 0.21111 0.21301 0.21977 0.23721 0.23769 0.24804 0.24941 0.25374 0.25788 0.26393 0.26889 0.27384 0.27729 0.28123 0.28743 0.28910 0.29452 0.30782 0.31292 0.32312 0.33085 0.33931 0.34946 0.36030 0.38066 0.39834 0.40870 0.43561 0.45124 0.46436 0.48044 0.48697 0.50527 0.52840 0.53330 0.54162 0.54826 0.56028 0.56622 0.57635 0.58460 0.58882 0.61799 0.63397 0.65886 0.66363 0.68019 0.68905 0.75942 0.92740 0.95673 0.96930 0.97642 0.99318 1.00706 1.02073 1.03508 1.03812 1.04959 1.05599 1.07030 1.08217 1.08839 1.09748 1.10009 1.12102 1.15648 1.17987 1.20094 1.22719 1.24526 1.26764 1.29119 1.30268 1.31122 1.32234 1.34237 1.34547 1.35076 1.35666 1.37050 1.37536 1.38591 1.39010 1.39831 1.41227 1.41977 1.43718 1.44127 1.45510 1.46875 1.47607 1.48524 1.50444 1.51355 1.53218 1.56036 1.57830 1.59301 1.60890 1.65297 1.66351 1.68761 1.69751 1.73804 1.76799 1.78416 1.81575 1.82323 1.97451 1.99588 2.02997 2.04715 2.06487 2.10315 2.17893 2.21747 2.23624 2.25586 2.30593 2.32588 2.35964 2.37894 2.41831 2.45528 2.46355 2.53553 2.58143 2.61543 2.67360 2.70237 2.72301 2.73081 2.74684 2.76523 2.80699 2.83201 3.07541 3.08301 3.09470 3.11082 3.12102 3.12754 3.13834 3.14763 3.15193 3.15827 3.17610 3.18663 3.22255 3.32320 3.32869 3.34510 3.36604 3.39745 3.51931 3.66529 3.70951 3.71582 3.75464 3.78557 3.79389 3.80693 3.81619 3.82267 3.84399 3.85927 3.88647 3.88992 3.91642 3.92412 3.92950 3.94515 3.95934 3.97202 3.97860 4.10312 4.22446 4.24423 4.36169 4.64920 4.65523 4.96347 5.01467 5.03843 5.05187 5.06007 5.13275 5.31939 5.34456 5.39835 5.41467 5.47773 5.49427 5.56731 5.67380 5.68604 5.70221 5.75018 5.76096 6.30347 6.31341 6.33368 6.38966 6.40927 6.44802 6.45429 6.57010 6.63472 14.54602 49.88921 49.90826 49.91087 49.93549 49.94949 49.96783 66.83157 66.84284 66.85321 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 B F F F O H H H H O H O H H H O H O H O H 0.957538 -0.459488 -0.470481 -0.476279 -0.786095 0.327996 0.311957 0.374798 0.295408 -0.795900 0.380439 -0.760127 0.404359 0.407594 0.343416 -0.772760 0.367910 -0.739399 0.407410 -0.678110 0.359815 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 B F F F O O O O O O 0.957538 -0.459488 -0.470481 -0.476279 -0.458099 -0.007866 -0.012353 -0.030052 -0.020032 -0.022888 -1.00000 1.86216772e+00 -5.02401737e-01 -1.42105459e+00 8.46450023e+01 2.91132285e-01 8.64132768e+01 -1.03411401e+00 8.27992689e-01 8.27449467e+01 -9.5056 -0.0015 -0.0006 0.0001 8.5912 11.3492 30.7195 34.2304 42.0719 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 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-0.000011288 0.000023787 0.000003716 0.000025209 0.000007860 -0.000016578 -0.000007894 -0.000003697 0.000001654 -0.000007695 -0.000008241 -0.000014764 0.000010675 0.000004830 -0.000005126 0.000002163 0.000005108 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF32 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.6268599648 21 21 21 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) -0.0211622813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417680 0.000000 1.419890 2.301321 0.000000 1.428568 2.312150 2.307684 0.000000 1.453112 2.377274 2.380481 2.327971 0.000000 2.017270 2.527864 2.711047 3.172849 0.965157 0.000000 3.660461 3.817420 5.050387 3.382544 3.177930 3.660767 0.000000 4.883183 6.104551 5.279035 4.898050 3.795500 4.222319 4.900351 0.000000 2.871827 4.097814 3.269626 1.887810 3.117267 4.062089 4.073002 3.865450 0.000000 4.824229 5.792113 5.740228 4.088983 4.197586 4.976727 3.270960 3.093399 3.100382 0.000000 4.318011 5.415094 5.078828 3.486088 3.877194 4.743396 3.569207 2.983287 2.207945 0.979678 0.000000 3.576048 4.903815 3.608336 3.833234 2.756652 3.200719 4.970895 1.873773 3.043561 3.898865 3.386985 0.000000 2.704365 3.973461 2.931171 3.156530 1.778401 2.246383 4.267679 2.408013 2.847850 3.866602 3.403800 0.984500 0.000000 4.267093 5.094067 5.341958 3.674578 3.564366 4.288780 2.328084 3.235792 3.150244 0.980824 1.543650 3.858826 3.593998 0.000000 3.897669 5.198239 3.585436 4.335404 3.223287 3.498162 5.798460 2.609038 3.648674 4.848434 4.288279 0.964792 1.557306 4.816517 0.000000 5.574609 6.730795 6.111874 5.465533 4.456937 4.892734 4.960731 0.974829 4.384264 2.839750 2.999500 2.830881 3.278328 3.090945 3.581602 0.000000 5.263844 6.380030 5.951144 4.952467 4.260349 4.831770 4.283442 1.527655 3.855996 1.872814 2.156288 3.059455 3.338249 2.212387 3.942518 0.978515 0.000000 3.596638 4.018153 4.897795 3.466721 2.772294 3.239160 0.965079 4.015746 3.860770 2.798260 3.142152 4.234754 3.592390 1.821011 5.087237 4.069437 3.468013 0.000000 2.705133 3.247590 3.967765 2.818156 1.790519 2.304259 1.542591 3.740902 3.385156 3.118700 3.184560 3.563606 2.795307 2.237029 4.339191 4.028529 3.560002 0.982731 0.000000 3.685043 4.979754 3.965317 2.838917 3.669982 4.579398 4.579687 3.379344 0.971396 2.831140 1.859949 2.819207 2.937572 3.153181 3.449970 3.844296 3.356997 4.225245 3.841271 0.000000 3.547838 4.931250 3.703937 3.078578 3.274058 4.088692 4.709867 2.642787 1.523894 3.044857 2.189887 1.870172 2.151682 3.280086 2.496318 3.282503 3.015946 4.191526 3.687895 0.978054 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.9847,-.0321,-.0564;3.0714,.8354,-.3325;2.4826,-1.3586,.0362;1.4255,.3245,1.2089;.9344,.0841,-1.0539;1.293,.0526,-1.9495;-.0836,2.9825,-.24;-2.6733,-1.0948,-1.0662;-.1437,-.5403,1.8035;-2.5569,1.223,.9791;-2.0523,.488,1.3852;-.9899,-1.8731,-.7985;-.2709,-1.22,-.9591;-1.8971,1.6766,.4126;-.6393,-2.7288,-1.0735;-3.4779,-.5449,-1.0434;-3.2684,.1204,-.3571;-.6325,2.3457,-.714;-.0513,1.5644,-.8462;-1.0104,-.9734,1.8732;-1.0875,-1.4436,1.019; 1.1623606 0.5463927 0.4948516 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= 286 RedAO= T EigKep= 2.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.145570613042 -783.145570613 1 7.806447170756e+02 -3.181590393403e+03 9.631847464585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT61.500S Wed Jun 28 09:07:33 2023 -24.63983 -24.63296 -24.63118 -19.12654 -19.12120 -19.11972 -19.11638 -19.10726 -19.10229 -6.84772 -1.18908 -1.14749 -1.14196 -1.02112 -1.01220 -1.00722 -0.99858 -0.99434 -0.98376 -0.56877 -0.53998 -0.53068 -0.52646 -0.51727 -0.51417 -0.51131 -0.49115 -0.48823 -0.42891 -0.42458 -0.41185 -0.40837 -0.40500 -0.39928 -0.39356 -0.38230 -0.37824 -0.37204 -0.36167 -0.35242 -0.32520 -0.32056 -0.31681 -0.31519 -0.30873 -0.30642 -0.00346 0.02719 0.02872 0.03267 0.07085 0.08171 0.08623 0.10304 0.11455 0.12796 0.12992 0.14009 0.14463 0.14814 0.16209 0.16587 0.18065 0.18569 0.19221 0.20119 0.20462 0.21111 0.21301 0.21977 0.23721 0.23769 0.24804 0.24941 0.25374 0.25788 0.26393 0.26889 0.27384 0.27729 0.28123 0.28743 0.28910 0.29452 0.30782 0.31292 0.32312 0.33085 0.33931 0.34946 0.36030 0.38066 0.39834 0.40870 0.43561 0.45124 0.46436 0.48044 0.48697 0.50527 0.52840 0.53330 0.54162 0.54826 0.56028 0.56622 0.57635 0.58460 0.58882 0.61799 0.63397 0.65886 0.66363 0.68019 0.68905 0.75942 0.92740 0.95673 0.96930 0.97642 0.99318 1.00706 1.02073 1.03508 1.03812 1.04959 1.05599 1.07030 1.08217 1.08839 1.09748 1.10009 1.12102 1.15648 1.17987 1.20094 1.22719 1.24526 1.26764 1.29119 1.30268 1.31122 1.32234 1.34237 1.34547 1.35076 1.35666 1.37050 1.37536 1.38591 1.39010 1.39831 1.41227 1.41977 1.43718 1.44127 1.45510 1.46875 1.47607 1.48524 1.50444 1.51355 1.53218 1.56036 1.57830 1.59301 1.60890 1.65297 1.66351 1.68761 1.69751 1.73804 1.76799 1.78416 1.81575 1.82323 1.97451 1.99588 2.02997 2.04715 2.06487 2.10315 2.17893 2.21747 2.23624 2.25586 2.30593 2.32588 2.35964 2.37894 2.41831 2.45528 2.46355 2.53553 2.58143 2.61543 2.67360 2.70237 2.72301 2.73081 2.74684 2.76523 2.80699 2.83201 3.07541 3.08301 3.09470 3.11082 3.12102 3.12754 3.13834 3.14763 3.15193 3.15827 3.17610 3.18663 3.22255 3.32320 3.32869 3.34510 3.36604 3.39745 3.51931 3.66529 3.70951 3.71582 3.75464 3.78557 3.79389 3.80693 3.81619 3.82267 3.84399 3.85927 3.88647 3.88992 3.91642 3.92412 3.92950 3.94515 3.95934 3.97202 3.97860 4.10312 4.22446 4.24423 4.36169 4.64920 4.65523 4.96347 5.01467 5.03843 5.05187 5.06007 5.13275 5.31939 5.34456 5.39835 5.41467 5.47773 5.49427 5.56731 5.67380 5.68604 5.70221 5.75018 5.76096 6.30347 6.31341 6.33368 6.38966 6.40927 6.44803 6.45429 6.57010 6.63472 14.54602 49.88921 49.90826 49.91087 49.93549 49.94949 49.96783 66.83157 66.84284 66.85321 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 B F F F O H H H H O H O H H H O H O H O H 0.957538 -0.459488 -0.470481 -0.476279 -0.786095 0.327996 0.311957 0.374798 0.295408 -0.795900 0.380439 -0.760127 0.404359 0.407594 0.343416 -0.772760 0.367910 -0.739399 0.407410 -0.678110 0.359815 -1.00000 4.7332 -1.2770 -3.6120 6.0893 -125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610 -38.4532 23.6919 14.7613 3.9703 -6.5109 6.2610 89.4822 -11.0684 -25.5770 11.9774 -0.9702 16.4422 40.9185 -4.0419 -7.9604 5.4133 -2401.3054 -521.8246 -462.5197 -33.0185 -88.0851 54.9783 60.8818 -14.4565 29.6489 -469.9448 -427.3163 -204.6460 -31.6031 10.8927 -0.1080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-077 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF32 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1455706 RMSD=1.116e-09 Dipole=-2.1387354,1.02499,0.3386427 Quadrupole=-21.6019956,11.7580617,9.8439338,-11.1739889,10.8969159,9.1286308 PG=C01 [X(B1F3H11O6)] 0 -1.790925763 -0.4624303321 0.4051812505 0 -2.9931821703 -0.820863265 -0.2550632516 0 -2.100978149 -0.1271079633 1.7496196172 0 -0.920734677 -1.5953214639 0.4166602023 0 -1.1018399447 0.6191805093 -0.2780557844 0 -1.7049195468 1.3408331188 -0.4949427236 0 -0.1890918189 -1.0294790924 -2.8369719472 0 2.4400669345 1.9471661894 0.0336635876 0 0.8338618927 -1.4071696138 1.0873447704 0 2.7005252276 -0.822984319 -1.318204383 0 2.416899373 -1.0046009928 -0.3982363223 0 1.0006198149 1.6300653746 1.1905841085 0 0.2037114538 1.3414722586 0.6896945238 0 1.8596658101 -0.6581521046 -1.7954899743 0 0.6732921374 2.1358389966 1.9441574421 0 3.1546755911 1.8937175174 -0.6272213503 0 3.0917052545 0.9696412972 -0.9428318857 0 0.2562557198 -0.2255381077 -2.5424847987 0 -0.2551483148 0.0701246566 -1.7571127803 0 1.7215756075 -1.0920994539 1.3246332274 0 1.589166782 -0.1288264284 1.4302831118 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF32 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 296 A 286 A 286 448 296 46 46 654.6268599648 21 21 21 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) -0.0211622813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417680 0.000000 1.419890 2.301321 0.000000 1.428568 2.312150 2.307684 0.000000 1.453112 2.377274 2.380481 2.327971 0.000000 2.017270 2.527864 2.711047 3.172849 0.965157 0.000000 3.660461 3.817420 5.050387 3.382544 3.177930 3.660767 0.000000 4.883183 6.104551 5.279035 4.898050 3.795500 4.222319 4.900351 0.000000 2.871827 4.097814 3.269626 1.887810 3.117267 4.062089 4.073002 3.865450 0.000000 4.824229 5.792113 5.740228 4.088983 4.197586 4.976727 3.270960 3.093399 3.100382 0.000000 4.318011 5.415094 5.078828 3.486088 3.877194 4.743396 3.569207 2.983287 2.207945 0.979678 0.000000 3.576048 4.903815 3.608336 3.833234 2.756652 3.200719 4.970895 1.873773 3.043561 3.898865 3.386985 0.000000 2.704365 3.973461 2.931171 3.156530 1.778401 2.246383 4.267679 2.408013 2.847850 3.866602 3.403800 0.984500 0.000000 4.267093 5.094067 5.341958 3.674578 3.564366 4.288780 2.328084 3.235792 3.150244 0.980824 1.543650 3.858826 3.593998 0.000000 3.897669 5.198239 3.585436 4.335404 3.223287 3.498162 5.798460 2.609038 3.648674 4.848434 4.288279 0.964792 1.557306 4.816517 0.000000 5.574609 6.730795 6.111874 5.465533 4.456937 4.892734 4.960731 0.974829 4.384264 2.839750 2.999500 2.830881 3.278328 3.090945 3.581602 0.000000 5.263844 6.380030 5.951144 4.952467 4.260349 4.831770 4.283442 1.527655 3.855996 1.872814 2.156288 3.059455 3.338249 2.212387 3.942518 0.978515 0.000000 3.596638 4.018153 4.897795 3.466721 2.772294 3.239160 0.965079 4.015746 3.860770 2.798260 3.142152 4.234754 3.592390 1.821011 5.087237 4.069437 3.468013 0.000000 2.705133 3.247590 3.967765 2.818156 1.790519 2.304259 1.542591 3.740902 3.385156 3.118700 3.184560 3.563606 2.795307 2.237029 4.339191 4.028529 3.560002 0.982731 0.000000 3.685043 4.979754 3.965317 2.838917 3.669982 4.579398 4.579687 3.379344 0.971396 2.831140 1.859949 2.819207 2.937572 3.153181 3.449970 3.844296 3.356997 4.225245 3.841271 0.000000 3.547838 4.931250 3.703937 3.078578 3.274058 4.088692 4.709867 2.642787 1.523894 3.044857 2.189887 1.870172 2.151682 3.280086 2.496318 3.282503 3.015946 4.191526 3.687895 0.978054 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.9847,-.0321,-.0564;3.0714,.8354,-.3325;2.4826,-1.3586,.0362;1.4255,.3245,1.2089;.9344,.0841,-1.0539;1.293,.0526,-1.9495;-.0836,2.9825,-.24;-2.6733,-1.0948,-1.0662;-.1437,-.5403,1.8035;-2.5569,1.223,.9791;-2.0523,.488,1.3852;-.9899,-1.8731,-.7985;-.2709,-1.22,-.9591;-1.8971,1.6766,.4126;-.6393,-2.7288,-1.0735;-3.4779,-.5449,-1.0434;-3.2684,.1204,-.3571;-.6325,2.3457,-.714;-.0513,1.5644,-.8462;-1.0104,-.9734,1.8732;-1.0875,-1.4436,1.019; 1.1623606 0.5463927 0.4948516 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= 286 RedAO= T EigKep= 2.34D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 296 296 296 296 296 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.145570613042 -783.145570613 1 7.806447170756e+02 -3.181590393403e+03 9.631847464585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415396534 LenY= 1415308477 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. PT924.400S Wed Jun 28 09:09:44 2023 -24.63983 -24.63296 -24.63118 -19.12654 -19.12120 -19.11972 -19.11638 -19.10726 -19.10229 -6.84772 -1.18908 -1.14749 -1.14196 -1.02112 -1.01220 -1.00722 -0.99858 -0.99434 -0.98376 -0.56877 -0.53998 -0.53068 -0.52646 -0.51727 -0.51417 -0.51131 -0.49115 -0.48823 -0.42891 -0.42458 -0.41185 -0.40837 -0.40500 -0.39928 -0.39356 -0.38230 -0.37824 -0.37204 -0.36167 -0.35242 -0.32520 -0.32056 -0.31681 -0.31519 -0.30873 -0.30642 -0.00346 0.02719 0.02872 0.03267 0.07085 0.08171 0.08623 0.10304 0.11455 0.12796 0.12992 0.14009 0.14463 0.14814 0.16209 0.16587 0.18065 0.18569 0.19221 0.20119 0.20462 0.21111 0.21301 0.21977 0.23721 0.23769 0.24804 0.24941 0.25374 0.25788 0.26393 0.26889 0.27384 0.27729 0.28123 0.28743 0.28910 0.29452 0.30782 0.31292 0.32312 0.33085 0.33931 0.34946 0.36030 0.38066 0.39834 0.40870 0.43561 0.45124 0.46436 0.48044 0.48697 0.50527 0.52840 0.53330 0.54162 0.54826 0.56028 0.56622 0.57635 0.58460 0.58882 0.61799 0.63397 0.65886 0.66363 0.68019 0.68905 0.75942 0.92740 0.95673 0.96930 0.97642 0.99318 1.00706 1.02073 1.03508 1.03812 1.04959 1.05599 1.07030 1.08217 1.08839 1.09748 1.10009 1.12102 1.15648 1.17987 1.20094 1.22719 1.24526 1.26764 1.29119 1.30268 1.31122 1.32234 1.34237 1.34547 1.35076 1.35666 1.37050 1.37536 1.38591 1.39010 1.39831 1.41227 1.41977 1.43718 1.44127 1.45510 1.46875 1.47607 1.48524 1.50444 1.51355 1.53218 1.56036 1.57830 1.59301 1.60890 1.65297 1.66351 1.68761 1.69751 1.73804 1.76799 1.78416 1.81575 1.82323 1.97451 1.99588 2.02997 2.04715 2.06487 2.10315 2.17893 2.21747 2.23624 2.25586 2.30593 2.32588 2.35964 2.37894 2.41831 2.45528 2.46355 2.53553 2.58143 2.61543 2.67360 2.70237 2.72301 2.73081 2.74684 2.76523 2.80699 2.83201 3.07541 3.08301 3.09470 3.11082 3.12102 3.12754 3.13834 3.14763 3.15193 3.15827 3.17610 3.18663 3.22255 3.32320 3.32869 3.34510 3.36604 3.39745 3.51931 3.66529 3.70951 3.71582 3.75464 3.78557 3.79389 3.80693 3.81619 3.82267 3.84399 3.85927 3.88647 3.88992 3.91642 3.92412 3.92950 3.94515 3.95934 3.97202 3.97860 4.10312 4.22446 4.24423 4.36169 4.64920 4.65523 4.96347 5.01467 5.03843 5.05187 5.06007 5.13275 5.31939 5.34456 5.39835 5.41467 5.47773 5.49427 5.56731 5.67380 5.68604 5.70221 5.75018 5.76096 6.30347 6.31341 6.33368 6.38966 6.40927 6.44803 6.45429 6.57010 6.63472 14.54602 49.88921 49.90826 49.91087 49.93549 49.94949 49.96783 66.83157 66.84284 66.85321 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 B F F F O H H H H O H O H H H O H O H O H 0.957538 -0.459488 -0.470481 -0.476279 -0.786095 0.327996 0.311957 0.374798 0.295408 -0.795900 0.380439 -0.760127 0.404359 0.407594 0.343416 -0.772760 0.367910 -0.739399 0.407410 -0.678110 0.359815 -1.00000 4.7332 -1.2770 -3.6120 6.0893 -125.5144 -63.3694 -72.2999 3.9703 -6.5109 6.2610 -38.4532 23.6919 14.7613 3.9703 -6.5109 6.2610 89.4822 -11.0684 -25.5770 11.9774 -0.9702 16.4422 40.9185 -4.0419 -7.9604 5.4133 -2401.3054 -521.8246 -462.5197 -33.0185 -88.0851 54.9783 60.8818 -14.4565 29.6489 -469.9448 -427.3163 -204.6460 -31.6031 10.8927 -0.1080 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-077 LAMSABHI 28-Jun-2023 0 Wavefunction acidity/ CONF32 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1455706 RMSD=1.116e-09 Dipole=-2.1387354,1.02499,0.3386427 Quadrupole=-21.6019956,11.7580617,9.8439338,-11.1739889,10.8969159,9.1286308 PG=C01 [X(B1F3H11O6)] 0 -1.790925763 -0.4624303321 0.4051812505 0 -2.9931821703 -0.820863265 -0.2550632516 0 -2.100978149 -0.1271079633 1.7496196172 0 -0.920734677 -1.5953214639 0.4166602023 0 -1.1018399447 0.6191805093 -0.2780557844 0 -1.7049195468 1.3408331188 -0.4949427236 0 -0.1890918189 -1.0294790924 -2.8369719472 0 2.4400669345 1.9471661894 0.0336635876 0 0.8338618927 -1.4071696138 1.0873447704 0 2.7005252276 -0.822984319 -1.318204383 0 2.416899373 -1.0046009928 -0.3982363223 0 1.0006198149 1.6300653746 1.1905841085 0 0.2037114538 1.3414722586 0.6896945238 0 1.8596658101 -0.6581521046 -1.7954899743 0 0.6732921374 2.1358389966 1.9441574421 0 3.1546755911 1.8937175174 -0.6272213503 0 3.0917052545 0.9696412972 -0.9428318857 0 0.2562557198 -0.2255381077 -2.5424847987 0 -0.2551483148 0.0701246566 -1.7571127803 0 1.7215756075 -1.0920994539 1.3246332274 0 1.589166782 -0.1288264284 1.4302831118 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(BF3H11O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-1.7909,-.4624,.4052;-2.9932,-.8209,-.2551;-2.101,-.1271,1.7496;-.9207,-1.5953,.4167;-1.1018,.6192,-.2781;-1.7049,1.3408,-.4949;-.1891,-1.0295,-2.837;2.4401,1.9472,.0337;.8339,-1.4072,1.0873;2.7005,-.823,-1.3182;2.4169,-1.0046,-.3982;1.0006,1.6301,1.1906;.2037,1.3415,.6897;1.8597,-.6582,-1.7955;.6733,2.1358,1.9442;3.1547,1.8937,-.6272;3.0917,.9696,-.9428;.2563,-.2255,-2.5425;-.2551,.0701,-1.7571;1.7216,-1.0921,1.3246;1.5892,-.1288,1.4303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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/ CONF32 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 549 A 489 A 489 701 549 46 46 654.6268599648 21 21 21 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) -0.0211622813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417680 0.000000 1.419890 2.301321 0.000000 1.428568 2.312150 2.307684 0.000000 1.453112 2.377274 2.380481 2.327971 0.000000 2.017270 2.527864 2.711047 3.172849 0.965157 0.000000 3.660461 3.817420 5.050387 3.382544 3.177930 3.660767 0.000000 4.883183 6.104551 5.279035 4.898050 3.795500 4.222319 4.900351 0.000000 2.871827 4.097814 3.269626 1.887810 3.117267 4.062089 4.073002 3.865450 0.000000 4.824229 5.792113 5.740228 4.088983 4.197586 4.976727 3.270960 3.093399 3.100382 0.000000 4.318011 5.415094 5.078828 3.486088 3.877194 4.743396 3.569207 2.983287 2.207945 0.979678 0.000000 3.576048 4.903815 3.608336 3.833234 2.756652 3.200719 4.970895 1.873773 3.043561 3.898865 3.386985 0.000000 2.704365 3.973461 2.931171 3.156530 1.778401 2.246383 4.267679 2.408013 2.847850 3.866602 3.403800 0.984500 0.000000 4.267093 5.094067 5.341958 3.674578 3.564366 4.288780 2.328084 3.235792 3.150244 0.980824 1.543650 3.858826 3.593998 0.000000 3.897669 5.198239 3.585436 4.335404 3.223287 3.498162 5.798460 2.609038 3.648674 4.848434 4.288279 0.964792 1.557306 4.816517 0.000000 5.574609 6.730795 6.111874 5.465533 4.456937 4.892734 4.960731 0.974829 4.384264 2.839750 2.999500 2.830881 3.278328 3.090945 3.581602 0.000000 5.263844 6.380030 5.951144 4.952467 4.260349 4.831770 4.283442 1.527655 3.855996 1.872814 2.156288 3.059455 3.338249 2.212387 3.942518 0.978515 0.000000 3.596638 4.018153 4.897795 3.466721 2.772294 3.239160 0.965079 4.015746 3.860770 2.798260 3.142152 4.234754 3.592390 1.821011 5.087237 4.069437 3.468013 0.000000 2.705133 3.247590 3.967765 2.818156 1.790519 2.304259 1.542591 3.740902 3.385156 3.118700 3.184560 3.563606 2.795307 2.237029 4.339191 4.028529 3.560002 0.982731 0.000000 3.685043 4.979754 3.965317 2.838917 3.669982 4.579398 4.579687 3.379344 0.971396 2.831140 1.859949 2.819207 2.937572 3.153181 3.449970 3.844296 3.356997 4.225245 3.841271 0.000000 3.547838 4.931250 3.703937 3.078578 3.274058 4.088692 4.709867 2.642787 1.523894 3.044857 2.189887 1.870172 2.151682 3.280086 2.496318 3.282503 3.015946 4.191526 3.687895 0.978054 0.000000 BF3H11O6(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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;6;7;8;9;11;13;14;15;17;19;21/rA:21nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:1.9847,-.0321,-.0564;3.0714,.8354,-.3325;2.4826,-1.3586,.0362;1.4255,.3245,1.2089;.9344,.0841,-1.0539;1.293,.0526,-1.9495;-.0836,2.9825,-.24;-2.6733,-1.0948,-1.0662;-.1437,-.5403,1.8035;-2.5569,1.223,.9791;-2.0523,.488,1.3852;-.9899,-1.8731,-.7985;-.2709,-1.22,-.9591;-1.8971,1.6766,.4126;-.6393,-2.7288,-1.0735;-3.4779,-.5449,-1.0434;-3.2684,.1204,-.3571;-.6325,2.3457,-.714;-.0513,1.5644,-.8462;-1.0104,-.9734,1.8732;-1.0875,-1.4436,1.019; 1.1623606 0.5463927 0.4948516 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= 489 RedAO= T EigKep= 6.12D-05 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 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= 549 549 549 549 549 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -783.149854235013 -783.182437860934 -0.032583625922 -783.182599855240 -0.000161994305 -783.182757095416 -0.000157240176 -783.182765643262 -0.000008547846 -783.182766532671 -0.000000889409 -783.182766554565 -0.000000021894 -783.182766565778 -0.000000011213 -783.182766565826 -0.000000000048 -783.182766566 9 7.805321604665e+02 -3.181886650825e+03 9.635563645369e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414965178 LenY= 1414663228 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. PT1157.800S Wed Jun 28 09:12:10 2023 -24.63797 -24.63111 -24.62928 -19.12620 -19.12095 -19.11767 -19.11614 -19.10702 -19.10241 -6.83750 -1.18533 -1.14451 -1.13893 -1.01980 -1.01094 -1.00565 -0.99685 -0.99290 -0.98257 -0.56543 -0.53866 -0.52921 -0.52464 -0.51570 -0.51188 -0.51020 -0.48823 -0.48530 -0.42785 -0.42393 -0.41129 -0.40800 -0.40395 -0.39870 -0.39349 -0.38201 -0.37757 -0.37169 -0.36086 -0.35140 -0.32537 -0.32060 -0.31661 -0.31498 -0.30892 -0.30694 -0.00408 0.02669 0.02831 0.03194 0.06906 0.07876 0.08369 0.09945 0.11177 0.12600 0.12778 0.13739 0.14211 0.14488 0.15670 0.16145 0.17523 0.18128 0.18913 0.19389 0.19831 0.20616 0.20859 0.21602 0.22734 0.23250 0.23746 0.23988 0.24873 0.25187 0.25892 0.26193 0.26282 0.26573 0.27697 0.28094 0.28321 0.28701 0.29499 0.30154 0.30893 0.31671 0.32281 0.34648 0.35255 0.37376 0.38922 0.40190 0.41273 0.42285 0.42485 0.43665 0.46570 0.46942 0.47563 0.47853 0.49511 0.50443 0.51184 0.53368 0.53423 0.54295 0.54483 0.56266 0.57021 0.57259 0.58920 0.59497 0.61144 0.61725 0.62018 0.62706 0.63222 0.65597 0.67099 0.67764 0.68759 0.70962 0.72530 0.73007 0.74491 0.74994 0.75850 0.77456 0.78895 0.80159 0.84193 0.84617 0.85245 0.86618 0.88003 0.89414 0.91230 0.91871 0.92988 0.94572 0.95785 0.96769 0.97720 0.98749 0.99169 1.00578 1.00956 1.01172 1.01905 1.02541 1.02689 1.04714 1.05160 1.06667 1.08300 1.08589 1.09434 1.10861 1.11552 1.12575 1.13061 1.14568 1.15447 1.15953 1.16817 1.17963 1.19783 1.20734 1.22426 1.22983 1.23701 1.24623 1.26824 1.27451 1.28700 1.29138 1.30442 1.31267 1.32934 1.33527 1.33968 1.34816 1.35326 1.35620 1.37826 1.38718 1.39203 1.40096 1.40841 1.42353 1.43295 1.44508 1.45980 1.46688 1.48826 1.49115 1.50585 1.51609 1.52200 1.53180 1.55032 1.55361 1.58656 1.61250 1.63325 1.63958 1.64672 1.66160 1.66283 1.67429 1.70018 1.73365 1.74427 1.75818 1.78626 1.79765 1.83740 1.85642 1.88484 1.90449 1.94589 1.95460 1.98709 2.02623 2.04134 2.08024 2.10719 2.14440 2.18306 2.20856 2.21389 2.23163 2.24077 2.25551 2.27538 2.30652 2.33056 2.34817 2.52880 2.54541 2.60233 2.66581 2.70260 2.70962 2.72780 2.74055 2.76794 2.77797 2.79360 2.82472 2.84215 2.85400 2.86322 2.90064 2.95591 3.01903 3.07423 3.11307 3.12855 3.15975 3.20601 3.21677 3.22222 3.23639 3.27349 3.29292 3.31736 3.32198 3.33901 3.35866 3.36263 3.39507 3.40302 3.43255 3.44427 3.45562 3.46834 3.49304 3.49973 3.50628 3.50808 3.53924 3.58753 3.60502 3.61403 3.62630 3.64928 3.80608 3.83193 3.86047 3.94902 3.96152 3.97420 3.99620 4.03573 4.04266 4.08584 4.09124 4.12367 4.17241 4.18904 4.20015 4.21736 4.22260 4.23815 4.27403 4.33444 4.34397 4.35187 4.37670 4.43179 4.63689 4.64311 4.64650 4.65311 4.67114 4.67821 4.68369 4.70729 4.71451 4.73631 4.74237 4.75512 4.76830 4.78310 4.81206 4.83419 4.86172 4.87355 4.88476 4.89320 4.90720 4.92200 4.92949 4.96421 4.98122 5.00995 5.02166 5.02277 5.04123 5.04753 5.05547 5.09163 5.10303 5.13943 5.17384 5.19286 5.20265 5.21679 5.23149 5.23864 5.25828 5.27662 5.28979 5.30791 5.32619 5.33656 5.34300 5.35570 5.38050 5.38602 5.39095 5.40601 5.41982 5.43738 5.45106 5.45494 5.47240 5.48799 5.49665 5.54402 5.58962 5.59387 5.60296 5.61647 5.62434 5.63175 5.63654 5.66278 5.69514 5.73499 5.75978 5.78182 5.79721 5.82286 5.83827 5.88750 5.90289 5.94283 5.96976 6.09343 6.37296 6.41109 6.46531 6.49469 6.52338 6.57027 6.65771 6.65929 6.66142 6.66648 6.67521 6.71417 6.73011 6.74575 6.77947 6.87262 6.88598 6.89796 6.95035 6.97180 6.98949 6.99554 7.01615 7.02756 7.03050 7.04898 7.07249 7.10212 7.11956 7.13311 7.13811 7.15077 7.22487 7.34186 7.35311 7.38720 7.41259 7.43875 7.65822 8.04322 8.06553 14.34088 14.35362 14.37291 14.37567 14.37771 14.38698 14.39036 14.39757 14.40531 14.42470 14.43307 14.44428 14.46109 14.46970 14.48800 14.52028 14.56359 14.59886 14.64786 14.66465 14.67657 14.68376 14.70141 14.71924 14.99049 15.07858 15.08275 15.08993 15.10214 15.10676 15.98977 19.34031 19.35025 19.35777 19.36508 19.37814 19.38850 19.40081 19.41093 19.44675 19.46400 19.47874 19.55137 19.57677 19.62479 19.63978 50.02792 50.03856 50.05101 50.05523 50.07349 50.18122 66.98738 67.06643 67.07392 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 B F F F O H H H H O H O H H H O H O H O H 1.235052 -0.540908 -0.487352 -0.498680 -0.981149 0.301952 0.292765 0.384934 0.321019 -0.848150 0.408278 -0.753324 0.497334 0.437178 0.301218 -0.843855 0.416550 -0.808810 0.513563 -0.720194 0.372578 -1.00000 4.2837 -1.2188 -3.5222 5.6782 -123.3485 -62.9493 -71.5354 3.8067 -6.3040 6.0945 -37.4041 22.9951 14.4090 3.8067 -6.3040 6.0945 82.1843 -10.5755 -24.3763 10.5198 -0.5080 15.7371 38.8619 -4.0942 -7.8781 5.3147 -2361.4296 -519.4956 -457.1527 -33.6357 -82.5512 52.9734 59.7340 -14.9022 27.8191 -464.6103 -420.2709 -202.9506 -29.3979 10.9542 0.1381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-077 LAMSABHI 28-Jun-2023 0 Single Point acidity/ CONF32 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.1827666 RMSD=7.283e-09 Dipole=-1.9627022,1.0258254,0.2933978 Quadrupole=-21.0301491,11.4641655,9.5659836,-10.8805435,10.5584843,8.8449673 PG=C01 [X(B1F3H11O6)] 0 -1.790925763 -0.4624303321 0.4051812505 0 -2.9931821703 -0.820863265 -0.2550632516 0 -2.100978149 -0.1271079633 1.7496196172 0 -0.920734677 -1.5953214639 0.4166602023 0 -1.1018399447 0.6191805093 -0.2780557844 0 -1.7049195468 1.3408331188 -0.4949427236 0 -0.1890918189 -1.0294790924 -2.8369719472 0 2.4400669345 1.9471661894 0.0336635876 0 0.8338618927 -1.4071696138 1.0873447704 0 2.7005252276 -0.822984319 -1.318204383 0 2.416899373 -1.0046009928 -0.3982363223 0 1.0006198149 1.6300653746 1.1905841085 0 0.2037114538 1.3414722586 0.6896945238 0 1.8596658101 -0.6581521046 -1.7954899743 0 0.6732921374 2.1358389966 1.9441574421 0 3.1546755911 1.8937175174 -0.6272213503 0 3.0917052545 0.9696412972 -0.9428318857 0 0.2562557198 -0.2255381077 -2.5424847987 0 -0.2551483148 0.0701246566 -1.7571127803 0 1.7215756075 -1.0920994539 1.3246332274 0 1.589166782 -0.1288264284 1.4302831118