Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF16 water EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] 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;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0068,-.2652,-.9846;-.6768,.5807,-.0781;.8303,.4905,-1.7979;.7742,-1.184,-.2488;-1.0335,-.9547,-1.7633;-2.1598,-1.4995,-1.167;3.2902,1.8125,-.2824;2.9912,-.8747,2.0686;.7259,3.3404,.8413;-3.6277,-.8732,1.9943;3.1748,1.7035,.6738;2.2122,2.0568,.9154;-3.0369,-1.9158,-.7172;-3.742,-1.9188,-1.382;3.2018,.6677,.8783;-3.3415,-1.2995,.062;.901,2.4975,1.2777;.2811,1.8696,.8714;3.1697,-.7352,1.1307;2.3644,-1.0294,.6739;-3.7272,-.4001,1.1591;-3.0547,.292,1.1892;-.671,-1.5949,-2.388; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141976/Gau-19491.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141976/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #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 basicity/ CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 18 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4093 1.3905 1.4127 1.4614 1.8656 1.8449 1.386 0.9651 1.07 0.9693 0.9649 0.9651 0.965 1.0535 1.0561 1.4299 0.9692 1.0391 1.4257 1.4702 0.9714 0.9715 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 109.6475 108.5515 106.974 108.9811 111.5734 111.0482 119.8626 133.0445 121.8039 113.2001 108.8426 107.2895 107.3552 107.9283 108.0162 108.9537 107.631 108.719 105.0496 106.2575 108.5756 105.0709 103.4994 108.5884 104.6346 106.2044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 11 11 13 2 4 5 11 11 13 2 4 6 12 15 16 18 20 6 12 15 16 18 20 13 17 19 21 17 19 13 17 19 21 17 19 22 1 1 1 8 7 22 1 1 1 8 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6134 177.1516 177.9228 175.0032 168.1814 179.2463 177.8981 180.6419 179.8936 172.2514 174.7747 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 17 17 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 20 20 20 6 23 6 23 6 23 9 12 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -47.2511 71.7029 -168.3944 -74.9955 44.377 167.6754 -44.3724 -177.1573 -164.2874 62.9277 73.9149 -58.87 103.2137 -9.8509 114.7697 3.4795 152.6557 36.1781 -72.568 170.9545 -45.4555 67.4347 -160.7924 -47.9022 -175.89 -65.0964 -61.3456 49.448 -114.3489 -2.6122 129.0196 -119.2437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 668.6298310066 23 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= 298 RedAO= T EigKep= 2.68D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 36 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00124 0.00163 0.00304 0.00438 0.00782 0.01025 0.01431 0.01589 0.02088 0.02300 0.02684 0.02810 0.03140 0.03720 0.04038 0.04269 0.04578 0.04820 0.05051 0.05133 0.05852 0.06173 0.06485 0.07056 0.07306 0.08520 0.08792 0.09128 0.09433 0.10295 0.11079 0.11312 0.11539 0.12134 0.12465 0.12933 0.13497 0.13585 0.14810 0.15521 0.15748 0.17888 0.19880 0.21972 0.34666 0.35131 0.36547 0.38267 0.40335 0.42765 0.44395 0.48972 0.51527 0.53322 0.53500 0.53891 0.54310 0.54405 0.54460 0.54543 0.58808 0.75762 -3.72867259e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.71542 2.64951 2.70104 2.73843 3.42935 3.39268 2.71274 1.82559 1.99733 1.83454 1.82712 1.82734 1.82724 1.97366 1.97897 2.78309 1.83447 1.95592 2.76537 2.84620 1.84224 1.84500 1.83845 1.90212 1.87364 1.87623 1.89399 1.96394 1.95125 2.04308 2.04845 2.05374 1.96106 1.93747 1.88729 1.88841 1.89162 1.90067 1.83895 1.89751 1.93791 1.84574 1.87413 1.94051 1.84834 1.86494 1.94835 1.84329 1.75657 3.05171 3.13026 3.11846 2.96560 3.01371 2.99836 3.15943 3.07540 3.14563 3.10856 3.13481 3.13679 -0.67748 1.37059 -2.81073 -1.66477 0.38862 2.56481 -0.89981 3.10047 -2.99423 1.00604 1.15225 -1.13066 2.02906 -0.04156 2.58755 0.53152 2.34450 0.32472 -1.65196 2.61145 -0.71462 1.30685 -2.76042 -0.73895 2.71923 -1.55808 -1.52809 0.47779 -1.86812 0.05266 2.41664 -1.94577 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -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 0.00001 -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 -0.00001 -0.00000 -0.00002 0.00004 -0.00010 -0.00009 -0.00027 0.00000 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00004 -0.00001 -0.00004 0.00007 0.00010 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00001 -0.00005 0.00016 0.00005 -0.00003 -0.00010 -0.00001 -0.00002 -0.00001 0.00004 0.00005 0.00007 -0.00005 0.00001 0.00013 -0.00004 0.00001 0.00005 0.00010 -0.00001 -0.00011 0.00015 0.00001 0.00002 -0.00014 -0.00019 -0.00019 0.00000 0.00001 -0.00000 -0.00004 0.00007 -0.00011 -0.00008 -0.00005 -0.00004 -0.00016 -0.00014 -0.00018 0.00039 0.00053 0.00041 0.00055 0.00042 0.00056 0.00010 0.00006 0.00003 0.00010 -0.00021 -0.00037 -0.00033 -0.00049 -0.00021 -0.00015 -0.00019 -0.00012 -0.00004 -0.00003 -0.00006 -0.00004 0.00013 0.00008 0.00007 0.00002 0.00006 -0.00003 -0.00002 0.00004 0.00006 0.00013 -0.00021 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00006 0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00005 -0.00001 -0.00001 -0.00003 -0.00006 -0.00000 0.00002 0.00005 0.00007 -0.00000 0.00011 -0.00004 -0.00003 0.00012 0.00010 -0.00001 -0.00008 -0.00007 0.00000 -0.00004 0.00014 -0.00006 0.00009 -0.00002 0.00004 0.00001 -0.00005 0.00004 0.00005 -0.00002 -0.00028 -0.00002 0.00005 0.00009 0.00008 -0.00007 -0.00004 -0.00002 0.00003 0.00016 0.00005 0.00018 0.00001 0.00013 -0.00028 -0.00018 -0.00007 -0.00013 0.00025 0.00007 0.00016 -0.00002 0.00031 0.00030 0.00028 0.00028 0.00004 0.00003 0.00010 0.00009 0.00009 0.00005 -0.00003 -0.00007 0.00004 -0.00003 -0.00004 0.00008 -0.00005 0.00004 -0.00049 0.00001 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00000 -0.00002 -0.00006 0.00013 0.00011 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00000 -0.00010 0.00015 0.00005 -0.00007 -0.00016 -0.00001 0.00000 0.00004 0.00012 0.00004 0.00019 -0.00009 -0.00002 0.00025 0.00006 -0.00000 -0.00003 0.00003 -0.00000 -0.00015 0.00029 -0.00005 0.00010 -0.00016 -0.00015 -0.00018 -0.00005 0.00005 0.00005 -0.00006 -0.00020 -0.00013 -0.00002 0.00004 0.00003 -0.00023 -0.00019 -0.00020 0.00042 0.00069 0.00046 0.00072 0.00043 0.00069 -0.00018 -0.00012 -0.00005 -0.00003 0.00004 -0.00030 -0.00017 -0.00051 0.00009 0.00015 0.00009 0.00015 -0.00000 0.00001 0.00004 0.00005 0.00022 0.00012 0.00004 -0.00005 2.71546 2.64948 2.70100 2.73851 3.42930 3.39272 2.71225 1.82559 1.99751 1.83454 1.82713 1.82734 1.82725 1.97366 1.97893 2.78309 1.83444 1.95586 2.76550 2.84631 1.84224 1.84500 1.83846 1.90213 1.87366 1.87620 1.89403 1.96391 1.95125 2.04298 2.04861 2.05379 1.96100 1.93731 1.88728 1.88841 1.89165 1.90079 1.83900 1.89770 1.93782 1.84572 1.87438 1.94057 1.84834 1.86490 1.94838 1.84328 1.75642 3.05199 3.13021 3.11856 2.96544 3.01356 2.99817 3.15938 3.07545 3.14568 3.10851 3.13461 3.13666 -0.67751 1.37063 -2.81070 -1.66499 0.38843 2.56461 -0.89939 3.10115 -2.99378 1.00677 1.15267 -1.12997 2.02888 -0.04168 2.58751 0.53149 2.34454 0.32442 -1.65213 2.61094 -0.71453 1.30700 -2.76033 -0.73880 2.71923 -1.55807 -1.52805 0.47784 -1.86790 0.05278 2.41668 -1.94583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001176 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.864342e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 18 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4369 1.4021 1.4293 1.4491 1.8147 1.7953 1.4355 0.9661 1.0569 0.9708 0.9669 0.967 0.9669 1.0444 1.0472 1.4727 0.9708 1.035 1.4634 1.5061 0.9749 0.9763 0.9729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.9837 107.3518 107.5003 108.5178 112.5257 111.7987 117.0596 117.3678 117.6709 112.3607 111.009 108.1335 108.1978 108.3816 108.9004 105.3644 108.7196 111.0343 105.7531 107.3798 111.1831 105.9019 106.853 111.6325 105.6126 100.6441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 5 11 11 13 2 4 5 11 11 13 2 6 12 15 16 18 20 6 12 15 16 18 13 17 19 21 17 19 13 17 19 21 17 22 1 1 1 8 7 22 1 1 1 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.8499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.3507 178.6746 169.9165 172.6727 171.7933 181.0219 176.2072 180.2316 178.1076 179.6116 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 17 17 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 18 18 18 20 20 20 6 23 6 23 6 23 9 12 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 -38.817 78.5293 -161.043 -95.3841 22.266 146.9526 -51.5553 177.6438 -171.557 57.6421 66.019 -64.782 116.2563 -2.381 148.2559 30.4537 134.3297 18.6053 -94.6504 149.6252 -40.9449 74.8768 -158.1604 -42.3388 155.8005 -89.2712 -87.5531 27.3752 -107.0353 3.0169 138.4631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201907416 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.0068,-.2652,-.9846;-.6768,.5807,-.0781;.8303,.4905,-1.7979;.7742,-1.1839,-.2488;-1.0335,-.9547,-1.7633;-2.1598,-1.4995,-1.167;3.2901,1.8125,-.2824;2.9912,-.8747,2.0686;.726,3.3404,.8413;-3.6277,-.8732,1.9943;3.1748,1.7035,.6738;2.2122,2.0568,.9154;-3.0369,-1.9158,-.7172;-3.742,-1.9188,-1.382;3.2018,.6677,.8783;-3.3415,-1.2995,.062;.901,2.4975,1.2777;.2811,1.8696,.8714;3.1697,-.7352,1.1307;2.3644,-1.0294,.6739;-3.7272,-.4,1.1591;-3.0546,.292,1.1892;-.671,-1.5949,-2.388; 0.000000 1.409335 0.000000 1.390481 2.288550 0.000000 1.412655 2.290995 2.281845 0.000000 1.461417 2.307495 2.358715 2.369443 0.000000 2.488310 2.776991 3.646750 3.090448 1.385999 0.000000 3.959799 4.158851 3.177258 3.912752 5.342652 6.438389 0.000000 4.322319 4.492397 4.635056 3.221994 5.557780 6.114923 3.583024 0.000000 4.107429 3.229371 3.885581 4.654017 5.322290 5.981984 3.189381 4.940146 0.000000 4.728014 3.887955 6.009539 4.950224 4.566870 3.541242 7.762281 6.619360 6.167501 0.000000 4.092571 4.081833 3.616271 3.866685 5.542137 6.488840 0.969339 2.937059 2.950330 7.393055 0.000000 3.731744 3.393009 3.424158 3.731679 5.174839 6.008094 1.629854 3.245090 1.965211 6.622194 1.053478 0.000000 3.460783 3.494353 4.681194 3.908895 2.455977 1.070029 7.356640 6.721818 6.649399 2.964437 7.322503 6.782286 0.000000 4.104144 4.164491 5.185016 4.713906 2.900227 1.650974 8.036365 7.637688 7.250132 3.536306 8.074049 7.519064 0.969162 0.000000 3.825711 3.995742 3.580140 3.254523 5.248599 6.133984 1.632712 1.959650 3.643381 7.089526 1.056115 1.705921 6.938346 7.746971 0.000000 3.644914 3.264269 4.905913 4.129095 2.962748 1.716641 7.333653 6.656676 6.219349 1.999347 7.201065 6.545018 1.039060 1.621402 6.881226 0.000000 3.684390 2.828760 3.673171 3.987383 4.990733 5.596445 2.934476 4.045590 0.965135 5.690742 2.483023 1.429947 6.242060 6.937961 2.966690 5.821900 0.000000 2.843439 1.865625 3.054291 3.289694 4.080014 4.632864 3.223150 4.038500 1.536846 4.905404 2.905181 1.940624 5.278429 5.967882 3.158282 4.880810 0.971368 0.000000 3.845206 4.241257 3.943549 2.800448 5.107845 5.853730 2.915821 0.964904 4.760819 6.853385 2.481063 2.959392 6.582526 7.448921 1.425735 6.622418 3.952037 3.898157 0.000000 2.992865 3.522329 3.282253 1.844931 4.182230 4.906879 3.138129 1.536959 4.669811 6.137809 2.850494 3.099338 5.647499 6.504314 1.903444 5.744984 3.865878 3.575336 0.971465 0.000000 4.295934 3.434728 5.505314 4.781177 4.013067 3.012699 7.497778 6.796337 5.824285 0.965023 7.231762 6.432115 2.508891 2.960431 7.016386 1.470232 5.461702 4.615292 6.905068 6.143203 0.000000 3.784883 2.709886 4.904653 4.348176 3.789077 3.092229 6.688355 6.219928 4.868930 1.527827 6.408139 5.561405 2.917024 3.459967 6.275396 1.971300 4.529815 3.703687 6.308770 5.601563 0.965494 0.000000 2.044140 3.173123 2.636472 2.614111 0.965135 1.927831 5.633283 5.813071 6.061027 5.335469 5.919785 5.706108 2.914129 3.247851 5.548516 3.636142 5.714518 4.851051 5.279259 4.348331 4.832225 4.694562 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.2714,-.7687,-.5106;-.4436,.6299,-.4848;.6394,-1.1093,-1.5045;.238,-1.1819,.7405;-1.5858,-1.3559,-.762;-2.7222,-.9113,-.1049;3.6157,-.1496,-.9431;2.7578,-.2775,2.5333;1.976,2.5387,-1.4495;-3.3496,2.1105,1.6316;3.6226,.4463,-.1786;2.9,1.1921,-.3565;-3.6067,-.5695,.3908;-4.3628,-.7468,-.189;3.3114,-.1143,.6606;-3.5444,.4595,.5209;1.9067,2.2028,-.5474;1.0479,1.7502,-.5121;2.8229,-.8645,1.7702;1.904,-1.0614,1.5239;-3.4055,1.9136,.6885;-2.5351,2.1431,.3394;-1.5788,-2.321,-.7546; 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0.000000 1.436937 0.000000 1.402058 2.311124 0.000000 1.429329 2.309295 2.298192 0.000000 1.449116 2.327457 2.371163 2.383533 0.000000 2.468347 2.796322 3.686281 3.001703 1.435518 0.000000 4.212865 4.386315 3.214286 4.385100 5.514242 6.672120 0.000000 4.255555 4.726889 4.186602 3.221974 5.499115 6.214524 3.633343 0.000000 4.173892 3.244692 3.934023 4.758193 5.345298 6.019777 3.281512 5.249062 0.000000 4.050694 3.362604 5.362768 3.811726 4.278794 3.452263 7.160238 5.918556 5.643776 0.000000 4.127217 4.154878 3.414257 4.079893 5.530051 6.545255 0.970796 3.001967 3.021107 6.593568 0.000000 3.735514 3.438491 3.228264 3.866485 5.142862 6.042524 1.632290 3.441698 2.031344 5.888870 1.044414 0.000000 3.376866 3.432547 4.672196 3.705871 2.489909 1.056944 7.536552 6.828613 6.603891 3.043710 7.324073 6.758978 0.000000 4.017447 3.961297 5.212936 4.558127 2.974646 1.650520 8.145059 7.717763 7.017407 3.666562 7.992673 7.377928 0.970758 0.000000 3.729582 4.008816 3.156605 3.381925 5.124503 6.110632 1.635273 2.024559 3.691208 6.210960 1.047225 1.696257 6.881347 7.628360 0.000000 3.368948 3.053304 4.731672 3.605154 2.894202 1.663767 7.305833 6.538963 6.058973 2.068138 6.986996 6.335021 1.035028 1.630516 6.593196 0.000000 3.632887 2.784403 3.529613 3.987754 4.923043 5.571334 2.992249 4.361903 0.966986 5.032147 2.515873 1.472747 6.147155 6.673046 2.990187 5.581568 0.000000 2.780390 1.814731 2.901948 3.290219 4.003378 4.607743 3.331836 4.373095 1.548321 4.325371 2.954296 1.994261 5.192368 5.708177 3.183015 4.663446 0.974870 0.000000 3.602087 4.219555 3.329219 2.765175 4.855150 5.738979 2.960296 0.966872 4.839675 5.920787 2.510429 2.997943 6.465348 7.308469 1.463372 6.265080 4.015246 3.946508 0.000000 2.761430 3.468877 2.770551 1.795331 3.968419 4.783442 3.351946 1.550922 4.705143 5.104012 2.937811 3.135949 5.496456 6.348799 1.980685 5.321756 3.855107 3.558400 0.976333 0.000000 3.649494 2.829791 4.950053 3.759276 3.740793 2.896310 6.960980 6.194487 5.272635 0.966936 6.495847 5.729445 2.531344 3.019318 6.204196 1.506142 4.778438 3.978456 6.050517 5.202201 0.000000 2.905730 1.923518 4.120164 3.127299 3.283199 2.813091 6.006846 5.501563 4.355990 1.545243 5.559731 4.778136 2.812297 3.366827 5.318825 1.938098 3.842938 3.016765 5.288383 4.474236 0.972865 0.000000 2.024444 3.190575 2.603293 2.656966 0.966058 1.997086 5.767717 5.616030 6.068625 5.018777 5.863311 5.632666 2.998488 3.467962 5.365150 3.589949 5.621588 4.752918 4.932898 4.080793 4.568989 4.164151 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3878,-.6709,-.4862;-.5213,.7579,-.5602;.7058,-1.0679,-1.2686;-.1154,-1.0036,.8769;-1.6358,-1.2493,-.9423;-2.8497,-.775,-.3404;3.759,-.108,-.9714;2.7248,-.9898,2.3982;2.0067,2.6444,-1.3206;-2.4949,1.7669,1.9684;3.593,.3614,-.138;2.8906,1.1121,-.3221;-3.6903,-.3569,.145;-4.3732,-.1655,-.5178;3.1794,-.318,.5433;-3.3581,.5371,.5473;1.8782,2.1686,-.4886;1.0105,1.731,-.5653;2.5703,-1.2602,1.4828;1.6046,-1.2097,1.3483;-2.6413,1.7773,1.0127;-1.7655,1.6397,.6121;-1.6101,-2.215,-.9556; 1.2534619 0.5068881 0.4518090 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 2.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.12717386e+00 1.33005200e+00 6.19812138e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 -0.006960050 -0.003584343 -0.002975848 -0.004468054 0.005676042 0.006738191 0.006947559 0.005167331 -0.005535541 0.005960980 -0.006859422 0.005021392 -0.000434614 -0.000384054 -0.002007604 0.000882056 0.000542935 0.000563516 0.001071064 0.000546388 -0.001265902 0.000533487 -0.000767929 0.002973947 -0.000512645 0.002740088 -0.000273306 -0.000582685 -0.001421135 0.002718243 0.000553825 -0.000052038 -0.000139574 0.001765067 -0.000240319 -0.000229035 -0.002336968 -0.000891893 0.000321151 -0.000694585 -0.000619888 -0.000810666 -0.000094450 0.002300109 -0.000287175 0.001520000 -0.001002084 -0.001554053 -0.000813170 0.000389473 0.002043348 -0.002502009 -0.002858695 -0.001971972 0.001757554 -0.001214244 -0.000465108 -0.003634308 -0.001166442 -0.002285871 -0.001072164 0.000580548 0.000504722 0.001749775 0.002800835 -0.000586512 0.001364335 0.000318737 -0.000496342 0.006960050 0.002699685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018171232367 -784.018171715142 -0.000000482775 -784.018171716815 -0.000000001673 -784.018171720249 -0.000000003434 -784.018171720323 -0.000000000073 -784.018171720 5 7.814107101478e+02 -3.214705230895e+03 9.646873034039e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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) PT27461.200S Wed Jun 28 21:58:39 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.050703 -0.489729 -0.433642 -0.478681 -0.822961 0.593137 0.350025 0.340000 0.343072 0.339272 -0.610659 0.552483 -0.658680 0.365026 0.545186 0.551715 -0.665199 0.359566 -0.667525 0.377949 -0.618672 0.344562 0.333052 1.00000 -24.66264 -24.65361 -24.64701 -19.19560 -19.19482 -19.15329 -19.15311 -19.15264 -19.13878 -6.86738 -1.21001 -1.16909 -1.16137 -1.09702 -1.09636 -1.04206 -1.04018 -1.03680 -1.02427 -0.59618 -0.59392 -0.59053 -0.58568 -0.58171 -0.56009 -0.55905 -0.55296 -0.53629 -0.51035 -0.50792 -0.45480 -0.44650 -0.43953 -0.43188 -0.42651 -0.41359 -0.41008 -0.40723 -0.40130 -0.39789 -0.38068 -0.37236 -0.35360 -0.35210 -0.35031 -0.33935 -0.01043 0.01050 0.02044 0.02745 0.05959 0.06783 0.07378 0.09384 0.10812 0.11430 0.12330 0.13230 0.13380 0.13626 0.14720 0.15273 0.15632 0.16157 0.16977 0.17459 0.17778 0.18423 0.19145 0.19839 0.20330 0.20775 0.21612 0.21671 0.22129 0.22588 0.23848 0.25005 0.26007 0.26438 0.27077 0.27428 0.27895 0.28751 0.29789 0.30482 0.31143 0.31807 0.32622 0.33192 0.33739 0.34973 0.35961 0.36736 0.37630 0.40365 0.42117 0.43209 0.45340 0.46631 0.47522 0.47626 0.49014 0.50393 0.50815 0.51261 0.52165 0.52267 0.53654 0.54146 0.56062 0.56701 0.59089 0.61253 0.61812 0.63548 0.64648 0.65175 0.67007 0.74837 0.89370 0.90613 0.91914 0.93198 0.94093 0.95158 0.95975 0.97164 0.98787 1.00688 1.01076 1.02269 1.02855 1.04538 1.06056 1.06993 1.08109 1.11138 1.11384 1.15129 1.17431 1.17987 1.20606 1.22598 1.25276 1.25499 1.27685 1.29857 1.31249 1.32534 1.33207 1.34641 1.37314 1.38027 1.38363 1.39654 1.41443 1.41990 1.42976 1.44186 1.45105 1.45509 1.46413 1.47843 1.48260 1.51372 1.53794 1.56680 1.58826 1.61353 1.62012 1.62981 1.64431 1.65931 1.69744 1.71460 1.74498 1.75553 1.80263 1.80852 1.84126 1.85779 1.91601 1.93837 1.94472 1.97226 2.00291 2.00657 2.01402 2.04975 2.06757 2.09720 2.15215 2.17564 2.20123 2.23316 2.23966 2.28981 2.33071 2.36931 2.39607 2.41109 2.48108 2.54702 2.56513 2.57311 2.61006 2.61801 2.64915 2.69031 2.70901 2.71938 2.74712 2.77590 2.79833 2.81427 3.09785 3.10754 3.11935 3.12776 3.14534 3.18041 3.19127 3.19781 3.21664 3.25166 3.26076 3.26899 3.28164 3.29210 3.29691 3.31630 3.47828 3.50118 3.51347 3.65043 3.68302 3.71718 3.77064 3.79861 3.80423 3.81377 3.81503 3.82575 3.83415 3.84476 3.84859 3.85643 3.86343 3.87299 3.89528 3.90372 3.91811 3.94162 3.96228 4.08550 4.20822 4.23062 4.35685 4.64124 4.65287 4.94016 4.95646 4.96259 5.01023 5.08867 5.10441 5.26266 5.31382 5.35212 5.37684 5.51763 5.60225 5.62155 5.63298 5.65663 5.65888 5.77461 5.78913 6.30342 6.31962 6.35759 6.41836 6.46248 6.51283 6.57904 6.63328 6.64230 14.53011 49.83329 49.84172 49.87981 49.88064 49.89773 49.93127 66.82155 66.84130 66.84454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.936868 -0.465064 -0.390956 -0.438431 -0.778445 0.552567 0.352091 0.343943 0.345046 0.335034 -0.588993 0.556100 -0.591231 0.370394 0.544750 0.524274 -0.674725 0.343324 -0.682872 0.361488 -0.639847 0.346123 0.338563 1.00000 -4.26377511e-01 7.74342862e-01 2.52601196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0837 1.9682 0.6420 2.3368 -4.0214 -54.0946 -45.4941 6.4584 -1.9775 -1.7167 30.5153 -19.5579 -10.9574 6.4584 -1.9775 -1.7167 -58.0192 -4.0226 34.4734 -2.9641 -3.0773 -32.7875 20.4388 17.1677 -19.5323 -28.3208 -1109.8872 -562.6902 -243.4462 2.1457 19.7841 94.6522 -20.0127 4.1782 -13.7447 -428.2989 -227.7444 -115.3823 2.9263 -35.7203 -17.2580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0181717 8.146E-9 1.638E-5 11.4893845,-2.0951156,-9.3942689,15.4668271,8.3900213,1.0798565 C01 [X(B1F3H13O6)] -0.701875 0.2325889 0.5463386 0.000041532 -0.000010630 -0.000013023 -0.000028376 0.000014228 0.000019044 -0.000015717 0.000014332 -0.000002212 -0.000001675 -0.000000630 -0.000009291 -0.000036736 0.000004095 -0.000004445 0.000044591 0.000005030 -0.000006455 -0.000011670 0.000024684 -0.000005721 0.000013402 -0.000001913 -0.000020775 -0.000017247 0.000000547 0.000012378 0.000014545 -0.000033634 0.000008272 -0.000015062 0.000002491 -0.000007312 0.000007615 0.000011926 0.000006318 -0.000033510 0.000002597 0.000006777 0.000005003 -0.000023631 0.000012042 -0.000004836 0.000024735 -0.000019874 0.000020258 -0.000031198 0.000006030 -0.000007874 -0.000010730 0.000007663 -0.000012538 0.000004705 0.000016329 0.000021664 0.000006946 -0.000009195 0.000010127 0.000016926 -0.000017769 -0.000003808 -0.000015429 0.000018800 0.000011263 -0.000012565 0.000006964 -0.000000948 0.000007116 -0.000004546 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1073,-.3637,-.8663;-.8582,.6394,-.1629;.9869,.2446,-1.4976;.3858,-1.2874,.1065;-1.0066,-1.0015,-1.8068;-2.256,-1.4973,-1.303;3.3242,1.9603,-.1101;3.0394,-1.0414,1.9173;.5227,3.4214,.776;-2.8762,-.9029,2.0406;3.0332,1.7408,.7897;2.0613,2.1023,.9142;-3.1554,-1.8171,-.8491;-3.9012,-1.5649,-1.4169;3.0119,.6978,.8812;-3.2187,-1.2868,.0375;.6791,2.5476,1.1595;.0876,1.9386,.6803;2.9501,-.7597,.9966;2.0526,-1.0277,.7208;-3.0844,-.3956,1.2443;-2.27,.0875,1.0211;-.5617,-1.6681,-2.3464; Gaussian 16 GINC-DEPAZ15 LAMSABHI Optimization basicity/ CONF16 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1073,-.3637,-.8663;-.8582,.6394,-.1629;.9869,.2446,-1.4976;.3858,-1.2874,.1065;-1.0066,-1.0015,-1.8068;-2.256,-1.4973,-1.303;3.3242,1.9603,-.1101;3.0394,-1.0414,1.9173;.5227,3.4214,.776;-2.8762,-.9029,2.0406;3.0332,1.7408,.7897;2.0613,2.1023,.9142;-3.1554,-1.8171,-.8491;-3.9012,-1.5649,-1.4169;3.0119,.6978,.8812;-3.2187,-1.2868,.0375;.6791,2.5476,1.1595;.0876,1.9386,.6803;2.9501,-.7597,.9966;2.0526,-1.0277,.7208;-3.0844,-.3956,1.2443;-2.27,.0875,1.0211;-.5617,-1.6681,-2.3464; Optimization basicity/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 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/basicity/water/CONF16/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 18 20 6 23 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.4369 1.4021 1.4293 1.4491 1.8147 1.7953 1.4355 0.9661 1.0569 0.9708 0.9669 0.967 0.9669 1.0444 1.0472 1.4727 0.9708 1.035 1.4634 1.5061 0.9749 0.9763 0.9729 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 1 6 7 7 12 6 6 14 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 2 4 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 18 20 6 23 23 12 15 15 14 16 16 12 18 18 15 20 20 16 22 22 108.9837 107.3518 107.5003 108.5178 112.5257 111.7987 117.0596 117.3678 117.6709 112.3607 111.009 108.1335 108.1978 108.3816 108.9004 105.3644 108.7196 111.0343 105.7531 107.3798 111.1831 105.9019 106.853 111.6325 105.6126 100.6441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 11 11 13 2 4 5 11 11 13 2 4 6 12 15 16 18 20 6 12 15 16 18 20 13 17 19 21 17 19 13 17 19 21 17 19 22 1 1 1 8 7 22 1 1 1 8 7 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.8499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3507 178.6746 169.9165 172.6727 171.7933 181.0219 176.2072 180.2316 178.1076 179.6116 179.7248 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 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 1 23 23 7 7 15 15 7 7 12 12 6 6 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 2 2 2 4 4 4 5 5 5 5 5 5 17 17 19 19 13 13 13 13 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 20 20 20 6 23 6 23 6 23 9 12 8 15 14 16 14 16 9 18 9 18 8 20 8 20 10 22 10 22 -38.817 78.5293 -161.043 -95.3841 22.266 146.9526 -51.5553 177.6438 -171.557 57.6421 66.019 -64.782 116.2563 -2.381 148.2559 30.4537 134.3297 18.6053 -94.6504 149.6252 -40.9449 74.8768 -158.1604 -42.3388 155.8005 -89.2712 -87.5531 27.3752 -107.0353 3.0169 138.4631 -111.4847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00083 0.00123 0.00245 0.00253 0.00394 0.00445 0.00792 0.00888 0.00957 0.01004 0.01093 0.01157 0.01245 0.01330 0.01403 0.01730 0.01963 0.02135 0.02395 0.02615 0.02677 0.02739 0.03199 0.03369 0.03893 0.04029 0.04139 0.04368 0.04437 0.04831 0.05620 0.06758 0.06791 0.07363 0.07494 0.07717 0.08048 0.08331 0.08513 0.09109 0.09833 0.10326 0.14205 0.16402 0.23812 0.24290 0.26642 0.30171 0.31325 0.32259 0.34347 0.38448 0.47556 0.48940 0.49199 0.50717 0.50876 0.52178 0.52182 0.52197 0.52312 0.67587 Angle between quadratic step and forces= 62.77 degrees. 1 2 0.00071819 0.00000037 0.00000020 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 2.71542 2.64951 2.70104 2.73843 3.42935 3.39268 2.71274 1.82559 1.99733 1.83454 1.82712 1.82734 1.82724 1.97366 1.97897 2.78309 1.83447 1.95592 2.76537 2.84620 1.84224 1.84500 1.83845 1.90212 1.87364 1.87623 1.89399 1.96394 1.95125 2.04308 2.04845 2.05374 1.96106 1.93747 1.88729 1.88841 1.89162 1.90067 1.83895 1.89751 1.93791 1.84574 1.87413 1.94051 1.84834 1.86494 1.94835 1.84329 1.75657 3.05171 3.13026 3.11846 2.96560 3.01371 2.99836 3.15943 3.07540 3.14563 3.10856 3.13481 3.13679 -0.67748 1.37059 -2.81073 -1.66477 0.38862 2.56481 -0.89981 3.10047 -2.99423 1.00604 1.15225 -1.13066 2.02906 -0.04156 2.58755 0.53152 2.34450 0.32472 -1.65196 2.61145 -0.71462 1.30685 -2.76042 -0.73895 2.71923 -1.55808 -1.52809 0.47779 -1.86812 0.05266 2.41664 -1.94577 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00010 -0.00013 0.00023 0.00046 0.00073 -0.00199 0.00002 0.00076 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00015 0.00013 -0.00003 -0.00035 0.00043 0.00120 -0.00002 -0.00002 0.00001 0.00005 0.00008 -0.00012 0.00012 -0.00009 -0.00003 -0.00037 -0.00009 0.00014 -0.00006 -0.00027 0.00002 0.00007 0.00010 0.00022 0.00006 0.00009 -0.00005 -0.00006 0.00034 0.00044 -0.00004 -0.00032 -0.00044 -0.00007 -0.00034 0.00054 -0.00006 0.00006 -0.00018 0.00025 0.00020 -0.00011 0.00009 -0.00000 -0.00010 -0.00053 -0.00008 -0.00038 -0.00017 -0.00023 -0.00058 -0.00042 -0.00047 0.00065 0.00099 0.00072 0.00106 0.00065 0.00099 -0.00014 -0.00004 0.00072 0.00038 -0.00034 -0.00065 -0.00054 -0.00085 0.00068 0.00075 0.00054 0.00061 -0.00036 -0.00036 -0.00023 -0.00022 0.00092 0.00053 0.00068 0.00029 0.00008 -0.00010 -0.00013 0.00023 0.00046 0.00073 -0.00199 0.00002 0.00076 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00015 0.00013 -0.00003 -0.00035 0.00043 0.00120 -0.00002 -0.00002 0.00001 0.00005 0.00008 -0.00012 0.00012 -0.00009 -0.00003 -0.00037 -0.00009 0.00014 -0.00006 -0.00027 0.00002 0.00007 0.00010 0.00022 0.00006 0.00009 -0.00005 -0.00006 0.00034 0.00044 -0.00004 -0.00032 -0.00044 -0.00007 -0.00034 0.00054 -0.00006 0.00006 -0.00019 0.00025 0.00020 -0.00011 0.00009 -0.00000 -0.00010 -0.00053 -0.00008 -0.00038 -0.00017 -0.00023 -0.00058 -0.00042 -0.00047 0.00065 0.00099 0.00072 0.00106 0.00065 0.00099 -0.00014 -0.00004 0.00072 0.00038 -0.00034 -0.00065 -0.00054 -0.00085 0.00068 0.00075 0.00054 0.00061 -0.00036 -0.00036 -0.00023 -0.00022 0.00092 0.00053 0.00068 0.00029 2.71550 2.64941 2.70091 2.73866 3.42981 3.39341 2.71074 1.82561 1.99810 1.83454 1.82713 1.82734 1.82725 1.97360 1.97882 2.78322 1.83443 1.95557 2.76580 2.84739 1.84222 1.84498 1.83846 1.90217 1.87372 1.87612 1.89411 1.96385 1.95122 2.04270 2.04836 2.05388 1.96101 1.93720 1.88731 1.88848 1.89172 1.90089 1.83901 1.89761 1.93786 1.84568 1.87447 1.94095 1.84830 1.86461 1.94792 1.84322 1.75623 3.05224 3.13020 3.11852 2.96542 3.01396 2.99856 3.15931 3.07549 3.14563 3.10847 3.13428 3.13671 -0.67787 1.37042 -2.81096 -1.66535 0.38820 2.56434 -0.89916 3.10145 -2.99351 1.00710 1.15290 -1.12967 2.02892 -0.04159 2.58827 0.53190 2.34416 0.32407 -1.65250 2.61060 -0.71394 1.30760 -2.75988 -0.73834 2.71887 -1.55844 -1.52832 0.47756 -1.86720 0.05318 2.41731 -1.94549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.002225 0.000718 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.442005e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.5992657341 23 23 23 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) -0.0214852704 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.436937 0.000000 1.402058 2.311124 0.000000 1.429329 2.309295 2.298192 0.000000 1.449116 2.327457 2.371163 2.383533 0.000000 2.468347 2.796322 3.686281 3.001703 1.435518 0.000000 4.212865 4.386315 3.214286 4.385100 5.514242 6.672120 0.000000 4.255555 4.726889 4.186602 3.221974 5.499115 6.214524 3.633343 0.000000 4.173892 3.244692 3.934023 4.758193 5.345298 6.019777 3.281512 5.249062 0.000000 4.050694 3.362604 5.362768 3.811726 4.278794 3.452263 7.160238 5.918556 5.643776 0.000000 4.127217 4.154878 3.414257 4.079893 5.530051 6.545255 0.970796 3.001967 3.021107 6.593568 0.000000 3.735514 3.438491 3.228264 3.866485 5.142862 6.042524 1.632290 3.441698 2.031344 5.888870 1.044414 0.000000 3.376866 3.432547 4.672196 3.705871 2.489909 1.056944 7.536552 6.828613 6.603891 3.043710 7.324073 6.758978 0.000000 4.017447 3.961297 5.212936 4.558127 2.974646 1.650520 8.145059 7.717763 7.017407 3.666562 7.992673 7.377928 0.970758 0.000000 3.729582 4.008816 3.156605 3.381925 5.124503 6.110632 1.635273 2.024559 3.691208 6.210960 1.047225 1.696257 6.881347 7.628360 0.000000 3.368948 3.053304 4.731672 3.605154 2.894202 1.663767 7.305833 6.538963 6.058973 2.068138 6.986996 6.335021 1.035028 1.630516 6.593196 0.000000 3.632887 2.784403 3.529613 3.987754 4.923043 5.571334 2.992249 4.361903 0.966986 5.032147 2.515873 1.472747 6.147155 6.673046 2.990187 5.581568 0.000000 2.780390 1.814731 2.901948 3.290219 4.003378 4.607743 3.331836 4.373095 1.548321 4.325371 2.954296 1.994261 5.192368 5.708177 3.183015 4.663446 0.974870 0.000000 3.602087 4.219555 3.329219 2.765175 4.855150 5.738979 2.960296 0.966872 4.839675 5.920787 2.510429 2.997943 6.465348 7.308469 1.463372 6.265080 4.015246 3.946508 0.000000 2.761430 3.468877 2.770551 1.795331 3.968419 4.783442 3.351946 1.550922 4.705143 5.104012 2.937811 3.135949 5.496456 6.348799 1.980685 5.321756 3.855107 3.558400 0.976333 0.000000 3.649494 2.829791 4.950053 3.759276 3.740793 2.896310 6.960980 6.194487 5.272635 0.966936 6.495847 5.729445 2.531344 3.019318 6.204196 1.506142 4.778438 3.978456 6.050517 5.202201 0.000000 2.905730 1.923518 4.120164 3.127299 3.283199 2.813091 6.006846 5.501563 4.355990 1.545243 5.559731 4.778136 2.812297 3.366827 5.318825 1.938098 3.842938 3.016765 5.288383 4.474236 0.972865 0.000000 2.024444 3.190575 2.603293 2.656966 0.966058 1.997086 5.767717 5.616030 6.068625 5.018777 5.863311 5.632666 2.998488 3.467962 5.365150 3.589949 5.621588 4.752918 4.932898 4.080793 4.568989 4.164151 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3878,-.6709,-.4862;-.5213,.7579,-.5602;.7058,-1.0679,-1.2686;-.1154,-1.0036,.8769;-1.6358,-1.2493,-.9423;-2.8497,-.775,-.3404;3.759,-.108,-.9714;2.7248,-.9898,2.3982;2.0067,2.6444,-1.3206;-2.4949,1.7669,1.9684;3.593,.3614,-.138;2.8906,1.1121,-.3221;-3.6903,-.3569,.145;-4.3732,-.1655,-.5178;3.1794,-.318,.5433;-3.3581,.5371,.5473;1.8782,2.1686,-.4886;1.0105,1.731,-.5653;2.5703,-1.2602,1.4828;1.6046,-1.2097,1.3483;-2.6413,1.7773,1.0127;-1.7655,1.6397,.6121;-1.6101,-2.215,-.9556; 1.2534619 0.5068881 0.4518090 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= 298 RedAO= T EigKep= 2.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018171720330 -784.018171720 1 7.814107496912e+02 -3.214705236868e+03 9.646872698329e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. 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= 44551 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 1.02D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.42D+00 1.61D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.59D-02 2.16D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 3.95D-05 6.35D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 6.93D-08 2.82D-05. 46 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.69D-11 8.63D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.36D-14 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 2.74D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.399 -0.994 79.365 -1.127 0.452 75.568 76.951 -0.979 74.726 -1.280 0.456 73.332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6889.900S Wed Jun 28 22:13:11 2023 -24.66264 -24.65362 -24.64701 -19.19560 -19.19482 -19.15329 -19.15311 -19.15264 -19.13878 -6.86738 -1.21001 -1.16909 -1.16137 -1.09702 -1.09636 -1.04206 -1.04018 -1.03680 -1.02427 -0.59618 -0.59392 -0.59053 -0.58568 -0.58171 -0.56009 -0.55905 -0.55296 -0.53629 -0.51035 -0.50792 -0.45480 -0.44650 -0.43953 -0.43188 -0.42651 -0.41359 -0.41008 -0.40723 -0.40130 -0.39789 -0.38068 -0.37236 -0.35360 -0.35210 -0.35031 -0.33936 -0.01043 0.01050 0.02044 0.02745 0.05959 0.06783 0.07378 0.09384 0.10812 0.11430 0.12330 0.13230 0.13380 0.13626 0.14720 0.15273 0.15632 0.16157 0.16977 0.17459 0.17778 0.18423 0.19145 0.19839 0.20330 0.20775 0.21612 0.21671 0.22129 0.22588 0.23848 0.25005 0.26007 0.26438 0.27077 0.27428 0.27895 0.28751 0.29789 0.30482 0.31143 0.31807 0.32622 0.33192 0.33739 0.34973 0.35961 0.36736 0.37630 0.40365 0.42117 0.43209 0.45340 0.46631 0.47522 0.47626 0.49014 0.50393 0.50815 0.51261 0.52165 0.52267 0.53654 0.54146 0.56062 0.56701 0.59089 0.61253 0.61812 0.63548 0.64648 0.65175 0.67007 0.74837 0.89370 0.90613 0.91914 0.93198 0.94093 0.95158 0.95975 0.97164 0.98787 1.00688 1.01076 1.02269 1.02855 1.04538 1.06056 1.06993 1.08109 1.11138 1.11384 1.15129 1.17431 1.17987 1.20606 1.22598 1.25276 1.25499 1.27685 1.29857 1.31249 1.32534 1.33207 1.34641 1.37314 1.38027 1.38363 1.39654 1.41443 1.41990 1.42976 1.44186 1.45105 1.45509 1.46413 1.47843 1.48260 1.51372 1.53794 1.56680 1.58826 1.61353 1.62012 1.62981 1.64431 1.65931 1.69744 1.71460 1.74498 1.75553 1.80263 1.80852 1.84126 1.85779 1.91601 1.93837 1.94472 1.97226 2.00291 2.00657 2.01402 2.04975 2.06757 2.09720 2.15215 2.17564 2.20123 2.23316 2.23966 2.28981 2.33071 2.36931 2.39606 2.41109 2.48108 2.54702 2.56513 2.57311 2.61006 2.61801 2.64915 2.69031 2.70901 2.71938 2.74712 2.77590 2.79833 2.81427 3.09785 3.10754 3.11935 3.12776 3.14534 3.18041 3.19127 3.19781 3.21664 3.25166 3.26076 3.26899 3.28164 3.29210 3.29691 3.31630 3.47828 3.50118 3.51347 3.65043 3.68302 3.71718 3.77064 3.79861 3.80423 3.81377 3.81503 3.82575 3.83415 3.84476 3.84859 3.85643 3.86343 3.87299 3.89528 3.90372 3.91811 3.94162 3.96228 4.08550 4.20822 4.23062 4.35685 4.64124 4.65287 4.94016 4.95646 4.96259 5.01023 5.08867 5.10441 5.26266 5.31382 5.35212 5.37684 5.51763 5.60225 5.62155 5.63298 5.65663 5.65888 5.77461 5.78913 6.30341 6.31962 6.35759 6.41836 6.46248 6.51283 6.57904 6.63328 6.64230 14.53011 49.83329 49.84172 49.87981 49.88064 49.89773 49.93127 66.82155 66.84130 66.84454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.936869 -0.465064 -0.390957 -0.438432 -0.778445 0.552567 0.352091 0.343943 0.345046 0.335034 -0.588993 0.556100 -0.591232 0.370395 0.544750 0.524274 -0.674725 0.343324 -0.682873 0.361489 -0.639847 0.346124 0.338563 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.936869 -0.465064 -0.390957 -0.438432 -0.439882 0.863947 0.856004 0.013645 0.022559 0.041311 1.00000 -4.26377814e-01 7.74343497e-01 2.52600762e-01 8.13992832e+01 -9.93864642e-01 7.93652609e+01 -1.12667022e+00 4.52086680e-01 7.55684718e+01 -0.0015 -0.0013 -0.0008 12.1949 16.5396 19.6498 32.7352 34.3700 45.8126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0181717 5.615E-9 1.638E-5 0.1718498 0.1900785 -783.8280932 -783.827149 -783.8934392 11.4893832,-2.0951206,-9.3942627,15.4668248,8.3900284,1.0798597 C01 [X(B1F3H13O6)] -0.7018756 0.2325895 0.5463385 2.3716809 0.0750629 0.0559008 0.0358191 2.2855036 0.0356662 0.2117731 0.083642 2.3471876 -0.9013623 0.1378944 0.186667 0.1389233 -1.0589264 -0.3188342 0.1989956 -0.3226608 -0.8640091 -1.0737867 -0.2805772 0.2412762 -0.2685584 -0.7422163 0.1309985 0.2070981 0.1148722 -0.7485076 -0.9190276 0.1266417 -0.3028403 0.1693101 -0.8566402 0.2851867 -0.3308165 0.2735799 -0.9961458 -1.4558724 -0.3812201 -0.0882096 -0.4082879 -0.9596545 -0.1016993 -0.1285905 -0.1349693 -1.1611286 1.6135014 0.3624409 -0.490222 0.3695755 0.5041478 -0.1498444 -0.5273356 -0.1644932 0.5412747 0.4544867 0.0564454 -0.0442941 0.0538595 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0.0624874 0.1845043 0.6324401 0.1647054 0.0382972 0.14975 0.468419 -0.8385942 0.0112011 -0.1347538 0.0135567 -1.3020741 0.00079 -0.1118874 0.0101413 -0.6946962 0.7542556 0.0201954 0.2010695 0.0355257 0.4060023 0.0648373 0.1934686 0.0641811 0.4649853 -0.7052614 -0.0638138 0.0841441 -0.0549861 -0.905698 -0.258597 0.1062302 -0.2471412 -1.0919969 0.5306669 0.0412834 -0.1439093 0.0874124 0.4594563 -0.0367696 -0.1751091 -0.0320361 0.4670503 0.3309665 0.0238661 0.0199255 0.004645 0.3997475 -0.0205234 -0.0088968 -0.0096585 0.4525787 81.5722919|1.1260445|77.9788867|-1.24364|1.4797964|76.7818374 0.000041259 -0.000010773 -0.000012999 -0.000028382 0.000014244 0.000019046 -0.000015537 0.000014425 -0.000002303 -0.000001648 -0.000000629 -0.000009286 -0.000036738 0.000004084 -0.000004388 0.000044873 0.000005159 -0.000006583 -0.000011686 0.000024671 -0.000005672 0.000013402 -0.000001917 -0.000020731 -0.000017251 0.000000559 0.000012371 0.000014562 -0.000033685 0.000008344 -0.000015087 0.000002444 -0.000007335 0.000007675 0.000011902 0.000006306 -0.000033615 0.000002366 0.000006828 0.000004903 -0.000023585 0.000011968 -0.000004832 0.000024849 -0.000019887 0.000020262 -0.000031085 0.000006201 -0.000007913 -0.000010769 0.000007652 -0.000012511 0.000004749 0.000016358 0.000021665 0.000006917 -0.000009246 0.000010131 0.000016923 -0.000017752 -0.000003855 -0.000015408 0.000018695 0.000011282 -0.000012561 0.000006947 -0.000000960 0.000007121 -0.000004534 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1073,-.3637,-.8663;-.8582,.6394,-.1629;.9869,.2446,-1.4976;.3858,-1.2874,.1065;-1.0066,-1.0015,-1.8068;-2.256,-1.4973,-1.303;3.3242,1.9603,-.1101;3.0394,-1.0414,1.9173;.5227,3.4214,.776;-2.8762,-.9029,2.0406;3.0332,1.7408,.7897;2.0613,2.1023,.9142;-3.1554,-1.8171,-.8491;-3.9012,-1.5649,-1.4169;3.0119,.6978,.8812;-3.2187,-1.2868,.0375;.6791,2.5476,1.1595;.0876,1.9386,.6803;2.9501,-.7597,.9966;2.0526,-1.0277,.7208;-3.0844,-.3956,1.2443;-2.27,.0875,1.0211;-.5617,-1.6681,-2.3464; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1073,-.3637,-.8663;-.8582,.6394,-.1629;.9869,.2446,-1.4976;.3858,-1.2874,.1065;-1.0066,-1.0015,-1.8068;-2.256,-1.4973,-1.303;3.3242,1.9603,-.1101;3.0394,-1.0414,1.9173;.5227,3.4214,.776;-2.8762,-.9029,2.0406;3.0332,1.7408,.7897;2.0613,2.1023,.9142;-3.1554,-1.8171,-.8491;-3.9012,-1.5649,-1.4169;3.0119,.6978,.8812;-3.2187,-1.2868,.0375;.6791,2.5476,1.1595;.0876,1.9386,.6803;2.9501,-.7597,.9966;2.0526,-1.0277,.7208;-3.0844,-.3956,1.2443;-2.27,.0875,1.0211;-.5617,-1.6681,-2.3464; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.5992657341 23 23 23 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) -0.0214852704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436937 0.000000 1.402058 2.311124 0.000000 1.429329 2.309295 2.298192 0.000000 1.449116 2.327457 2.371163 2.383533 0.000000 2.468347 2.796322 3.686281 3.001703 1.435518 0.000000 4.212865 4.386315 3.214286 4.385100 5.514242 6.672120 0.000000 4.255555 4.726889 4.186602 3.221974 5.499115 6.214524 3.633343 0.000000 4.173892 3.244692 3.934023 4.758193 5.345298 6.019777 3.281512 5.249062 0.000000 4.050694 3.362604 5.362768 3.811726 4.278794 3.452263 7.160238 5.918556 5.643776 0.000000 4.127217 4.154878 3.414257 4.079893 5.530051 6.545255 0.970796 3.001967 3.021107 6.593568 0.000000 3.735514 3.438491 3.228264 3.866485 5.142862 6.042524 1.632290 3.441698 2.031344 5.888870 1.044414 0.000000 3.376866 3.432547 4.672196 3.705871 2.489909 1.056944 7.536552 6.828613 6.603891 3.043710 7.324073 6.758978 0.000000 4.017447 3.961297 5.212936 4.558127 2.974646 1.650520 8.145059 7.717763 7.017407 3.666562 7.992673 7.377928 0.970758 0.000000 3.729582 4.008816 3.156605 3.381925 5.124503 6.110632 1.635273 2.024559 3.691208 6.210960 1.047225 1.696257 6.881347 7.628360 0.000000 3.368948 3.053304 4.731672 3.605154 2.894202 1.663767 7.305833 6.538963 6.058973 2.068138 6.986996 6.335021 1.035028 1.630516 6.593196 0.000000 3.632887 2.784403 3.529613 3.987754 4.923043 5.571334 2.992249 4.361903 0.966986 5.032147 2.515873 1.472747 6.147155 6.673046 2.990187 5.581568 0.000000 2.780390 1.814731 2.901948 3.290219 4.003378 4.607743 3.331836 4.373095 1.548321 4.325371 2.954296 1.994261 5.192368 5.708177 3.183015 4.663446 0.974870 0.000000 3.602087 4.219555 3.329219 2.765175 4.855150 5.738979 2.960296 0.966872 4.839675 5.920787 2.510429 2.997943 6.465348 7.308469 1.463372 6.265080 4.015246 3.946508 0.000000 2.761430 3.468877 2.770551 1.795331 3.968419 4.783442 3.351946 1.550922 4.705143 5.104012 2.937811 3.135949 5.496456 6.348799 1.980685 5.321756 3.855107 3.558400 0.976333 0.000000 3.649494 2.829791 4.950053 3.759276 3.740793 2.896310 6.960980 6.194487 5.272635 0.966936 6.495847 5.729445 2.531344 3.019318 6.204196 1.506142 4.778438 3.978456 6.050517 5.202201 0.000000 2.905730 1.923518 4.120164 3.127299 3.283199 2.813091 6.006846 5.501563 4.355990 1.545243 5.559731 4.778136 2.812297 3.366827 5.318825 1.938098 3.842938 3.016765 5.288383 4.474236 0.972865 0.000000 2.024444 3.190575 2.603293 2.656966 0.966058 1.997086 5.767717 5.616030 6.068625 5.018777 5.863311 5.632666 2.998488 3.467962 5.365150 3.589949 5.621588 4.752918 4.932898 4.080793 4.568989 4.164151 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3878,-.6709,-.4862;-.5213,.7579,-.5602;.7058,-1.0679,-1.2686;-.1154,-1.0036,.8769;-1.6358,-1.2493,-.9423;-2.8497,-.775,-.3404;3.759,-.108,-.9714;2.7248,-.9898,2.3982;2.0067,2.6444,-1.3206;-2.4949,1.7669,1.9684;3.593,.3614,-.138;2.8906,1.1121,-.3221;-3.6903,-.3569,.145;-4.3732,-.1655,-.5178;3.1794,-.318,.5433;-3.3581,.5371,.5473;1.8782,2.1686,-.4886;1.0105,1.731,-.5653;2.5703,-1.2602,1.4828;1.6046,-1.2097,1.3483;-2.6413,1.7773,1.0127;-1.7655,1.6397,.6121;-1.6101,-2.215,-.9556; 1.2534619 0.5068881 0.4518090 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= 298 RedAO= T EigKep= 2.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018171720337 -784.018171720 1 7.814106939989e+02 -3.214705216297e+03 9.646873049543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT133.900S Wed Jun 28 22:13:29 2023 -24.66264 -24.65361 -24.64701 -19.19560 -19.19482 -19.15329 -19.15311 -19.15264 -19.13878 -6.86738 -1.21001 -1.16909 -1.16137 -1.09702 -1.09636 -1.04206 -1.04018 -1.03680 -1.02427 -0.59618 -0.59392 -0.59053 -0.58568 -0.58171 -0.56009 -0.55905 -0.55296 -0.53629 -0.51035 -0.50792 -0.45480 -0.44650 -0.43953 -0.43188 -0.42651 -0.41359 -0.41008 -0.40723 -0.40130 -0.39789 -0.38068 -0.37236 -0.35360 -0.35210 -0.35031 -0.33935 -0.01043 0.01050 0.02044 0.02745 0.05959 0.06783 0.07378 0.09384 0.10812 0.11430 0.12330 0.13230 0.13380 0.13626 0.14720 0.15273 0.15632 0.16157 0.16977 0.17459 0.17778 0.18423 0.19145 0.19839 0.20330 0.20775 0.21612 0.21671 0.22129 0.22588 0.23848 0.25005 0.26007 0.26438 0.27077 0.27428 0.27895 0.28751 0.29789 0.30482 0.31143 0.31807 0.32622 0.33192 0.33739 0.34973 0.35961 0.36736 0.37630 0.40365 0.42117 0.43209 0.45340 0.46631 0.47522 0.47626 0.49014 0.50393 0.50815 0.51261 0.52165 0.52267 0.53654 0.54146 0.56062 0.56701 0.59089 0.61253 0.61812 0.63548 0.64648 0.65175 0.67007 0.74837 0.89370 0.90613 0.91914 0.93198 0.94093 0.95158 0.95975 0.97164 0.98787 1.00688 1.01076 1.02269 1.02855 1.04538 1.06056 1.06993 1.08109 1.11138 1.11384 1.15129 1.17431 1.17987 1.20606 1.22598 1.25276 1.25499 1.27685 1.29857 1.31249 1.32534 1.33207 1.34641 1.37314 1.38027 1.38363 1.39654 1.41443 1.41990 1.42976 1.44186 1.45105 1.45509 1.46413 1.47843 1.48260 1.51372 1.53794 1.56680 1.58826 1.61353 1.62012 1.62981 1.64431 1.65931 1.69744 1.71460 1.74498 1.75553 1.80263 1.80852 1.84126 1.85779 1.91601 1.93837 1.94472 1.97226 2.00291 2.00657 2.01402 2.04975 2.06757 2.09720 2.15215 2.17564 2.20123 2.23316 2.23966 2.28981 2.33071 2.36931 2.39607 2.41109 2.48108 2.54702 2.56513 2.57311 2.61006 2.61801 2.64915 2.69031 2.70901 2.71938 2.74712 2.77590 2.79833 2.81427 3.09785 3.10754 3.11935 3.12776 3.14534 3.18041 3.19127 3.19781 3.21664 3.25166 3.26076 3.26899 3.28164 3.29210 3.29691 3.31630 3.47828 3.50118 3.51347 3.65043 3.68302 3.71718 3.77064 3.79861 3.80423 3.81377 3.81503 3.82575 3.83415 3.84476 3.84859 3.85643 3.86343 3.87299 3.89528 3.90372 3.91811 3.94162 3.96228 4.08550 4.20822 4.23062 4.35685 4.64124 4.65287 4.94016 4.95646 4.96259 5.01023 5.08867 5.10441 5.26266 5.31382 5.35212 5.37684 5.51763 5.60225 5.62155 5.63298 5.65663 5.65888 5.77461 5.78913 6.30342 6.31962 6.35759 6.41836 6.46248 6.51283 6.57904 6.63328 6.64230 14.53011 49.83329 49.84172 49.87981 49.88064 49.89773 49.93127 66.82155 66.84130 66.84454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.936867 -0.465063 -0.390956 -0.438431 -0.778445 0.552567 0.352091 0.343943 0.345046 0.335034 -0.588994 0.556100 -0.591231 0.370394 0.544750 0.524274 -0.674725 0.343324 -0.682872 0.361488 -0.639846 0.346123 0.338563 1.00000 -1.0837 1.9682 0.6420 2.3368 -4.0214 -54.0946 -45.4941 6.4584 -1.9775 -1.7167 30.5153 -19.5579 -10.9574 6.4584 -1.9775 -1.7167 -58.0192 -4.0226 34.4734 -2.9641 -3.0773 -32.7875 20.4388 17.1677 -19.5323 -28.3208 -1109.8874 -562.6902 -243.4462 2.1458 19.7841 94.6522 -20.0127 4.1782 -13.7447 -428.2989 -227.7445 -115.3823 2.9263 -35.7203 -17.2580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF16 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0181717 RMSD=7.570e-09 Dipole=-0.7018747,0.2325891,0.546338 Quadrupole=11.489386,-2.0951162,-9.3942698,15.4668278,8.3900196,1.0798554 PG=C01 [X(B1F3H13O6)] 0 -0.1073133258 -0.363682214 -0.8663436502 0 -0.858157009 0.6394263749 -0.1629270354 0 0.98689396 0.2446384517 -1.497552107 0 0.385795121 -1.287440309 0.1065374952 0 -1.0065584056 -1.0015287451 -1.8067938797 0 -2.2560340853 -1.4972727329 -1.3030466785 0 3.3242160593 1.9603058543 -0.1100917509 0 3.0394465358 -1.0413539327 1.9172525367 0 0.5227420016 3.4214283988 0.7760147253 0 -2.876203957 -0.9029317759 2.0406443407 0 3.0331898005 1.740787946 0.7896641408 0 2.0612746937 2.1022699465 0.9142102982 0 -3.1553527095 -1.8170858843 -0.8490903644 0 -3.9012319322 -1.564899802 -1.4169257309 0 3.0118640582 0.6977858813 0.8811680804 0 -3.2186981595 -1.2867973923 0.0375118536 0 0.6790614065 2.5475953667 1.1594758019 0 0.0875552915 1.9386118642 0.6802781353 0 2.9500522448 -0.7597126967 0.9966392456 0 2.0526406073 -1.0276996879 0.7208469194 0 -3.0844213518 -0.3956132611 1.2442529024 0 -2.2699747038 0.0874680749 1.0211487401 0 -0.5617351346 -1.6680504298 -2.346376813 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1073,-.3637,-.8663;-.8582,.6394,-.1629;.9869,.2446,-1.4976;.3858,-1.2874,.1065;-1.0066,-1.0015,-1.8068;-2.256,-1.4973,-1.303;3.3242,1.9603,-.1101;3.0394,-1.0414,1.9173;.5227,3.4214,.776;-2.8762,-.9029,2.0406;3.0332,1.7408,.7897;2.0613,2.1023,.9142;-3.1554,-1.8171,-.8491;-3.9012,-1.5649,-1.4169;3.0119,.6978,.8812;-3.2187,-1.2868,.0375;.6791,2.5476,1.1595;.0876,1.9386,.6803;2.9501,-.7597,.9966;2.0526,-1.0277,.7208;-3.0844,-.3956,1.2443;-2.27,.0875,1.0211;-.5617,-1.6681,-2.3464; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 684.5992657341 23 23 23 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) -0.0214852704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436937 0.000000 1.402058 2.311124 0.000000 1.429329 2.309295 2.298192 0.000000 1.449116 2.327457 2.371163 2.383533 0.000000 2.468347 2.796322 3.686281 3.001703 1.435518 0.000000 4.212865 4.386315 3.214286 4.385100 5.514242 6.672120 0.000000 4.255555 4.726889 4.186602 3.221974 5.499115 6.214524 3.633343 0.000000 4.173892 3.244692 3.934023 4.758193 5.345298 6.019777 3.281512 5.249062 0.000000 4.050694 3.362604 5.362768 3.811726 4.278794 3.452263 7.160238 5.918556 5.643776 0.000000 4.127217 4.154878 3.414257 4.079893 5.530051 6.545255 0.970796 3.001967 3.021107 6.593568 0.000000 3.735514 3.438491 3.228264 3.866485 5.142862 6.042524 1.632290 3.441698 2.031344 5.888870 1.044414 0.000000 3.376866 3.432547 4.672196 3.705871 2.489909 1.056944 7.536552 6.828613 6.603891 3.043710 7.324073 6.758978 0.000000 4.017447 3.961297 5.212936 4.558127 2.974646 1.650520 8.145059 7.717763 7.017407 3.666562 7.992673 7.377928 0.970758 0.000000 3.729582 4.008816 3.156605 3.381925 5.124503 6.110632 1.635273 2.024559 3.691208 6.210960 1.047225 1.696257 6.881347 7.628360 0.000000 3.368948 3.053304 4.731672 3.605154 2.894202 1.663767 7.305833 6.538963 6.058973 2.068138 6.986996 6.335021 1.035028 1.630516 6.593196 0.000000 3.632887 2.784403 3.529613 3.987754 4.923043 5.571334 2.992249 4.361903 0.966986 5.032147 2.515873 1.472747 6.147155 6.673046 2.990187 5.581568 0.000000 2.780390 1.814731 2.901948 3.290219 4.003378 4.607743 3.331836 4.373095 1.548321 4.325371 2.954296 1.994261 5.192368 5.708177 3.183015 4.663446 0.974870 0.000000 3.602087 4.219555 3.329219 2.765175 4.855150 5.738979 2.960296 0.966872 4.839675 5.920787 2.510429 2.997943 6.465348 7.308469 1.463372 6.265080 4.015246 3.946508 0.000000 2.761430 3.468877 2.770551 1.795331 3.968419 4.783442 3.351946 1.550922 4.705143 5.104012 2.937811 3.135949 5.496456 6.348799 1.980685 5.321756 3.855107 3.558400 0.976333 0.000000 3.649494 2.829791 4.950053 3.759276 3.740793 2.896310 6.960980 6.194487 5.272635 0.966936 6.495847 5.729445 2.531344 3.019318 6.204196 1.506142 4.778438 3.978456 6.050517 5.202201 0.000000 2.905730 1.923518 4.120164 3.127299 3.283199 2.813091 6.006846 5.501563 4.355990 1.545243 5.559731 4.778136 2.812297 3.366827 5.318825 1.938098 3.842938 3.016765 5.288383 4.474236 0.972865 0.000000 2.024444 3.190575 2.603293 2.656966 0.966058 1.997086 5.767717 5.616030 6.068625 5.018777 5.863311 5.632666 2.998488 3.467962 5.365150 3.589949 5.621588 4.752918 4.932898 4.080793 4.568989 4.164151 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3878,-.6709,-.4862;-.5213,.7579,-.5602;.7058,-1.0679,-1.2686;-.1154,-1.0036,.8769;-1.6358,-1.2493,-.9423;-2.8497,-.775,-.3404;3.759,-.108,-.9714;2.7248,-.9898,2.3982;2.0067,2.6444,-1.3206;-2.4949,1.7669,1.9684;3.593,.3614,-.138;2.8906,1.1121,-.3221;-3.6903,-.3569,.145;-4.3732,-.1655,-.5178;3.1794,-.318,.5433;-3.3581,.5371,.5473;1.8782,2.1686,-.4886;1.0105,1.731,-.5653;2.5703,-1.2602,1.4828;1.6046,-1.2097,1.3483;-2.6413,1.7773,1.0127;-1.7655,1.6397,.6121;-1.6101,-2.215,-.9556; 1.2534619 0.5068881 0.4518090 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= 298 RedAO= T EigKep= 2.94D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018171720337 -784.018171720 1 7.814106939989e+02 -3.214705216297e+03 9.646873049543e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415381742 LenY= 1415286437 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. PT1627.900S Wed Jun 28 22:17:21 2023 -24.66264 -24.65361 -24.64701 -19.19560 -19.19482 -19.15329 -19.15311 -19.15264 -19.13878 -6.86738 -1.21001 -1.16909 -1.16137 -1.09702 -1.09636 -1.04206 -1.04018 -1.03680 -1.02427 -0.59618 -0.59392 -0.59053 -0.58568 -0.58171 -0.56009 -0.55905 -0.55296 -0.53629 -0.51035 -0.50792 -0.45480 -0.44650 -0.43953 -0.43188 -0.42651 -0.41359 -0.41008 -0.40723 -0.40130 -0.39789 -0.38068 -0.37236 -0.35360 -0.35210 -0.35031 -0.33935 -0.01043 0.01050 0.02044 0.02745 0.05959 0.06783 0.07378 0.09384 0.10812 0.11430 0.12330 0.13230 0.13380 0.13626 0.14720 0.15273 0.15632 0.16157 0.16977 0.17459 0.17778 0.18423 0.19145 0.19839 0.20330 0.20775 0.21612 0.21671 0.22129 0.22588 0.23848 0.25005 0.26007 0.26438 0.27077 0.27428 0.27895 0.28751 0.29789 0.30482 0.31143 0.31807 0.32622 0.33192 0.33739 0.34973 0.35961 0.36736 0.37630 0.40365 0.42117 0.43209 0.45340 0.46631 0.47522 0.47626 0.49014 0.50393 0.50815 0.51261 0.52165 0.52267 0.53654 0.54146 0.56062 0.56701 0.59089 0.61253 0.61812 0.63548 0.64648 0.65175 0.67007 0.74837 0.89370 0.90613 0.91914 0.93198 0.94093 0.95158 0.95975 0.97164 0.98787 1.00688 1.01076 1.02269 1.02855 1.04538 1.06056 1.06993 1.08109 1.11138 1.11384 1.15129 1.17431 1.17987 1.20606 1.22598 1.25276 1.25499 1.27685 1.29857 1.31249 1.32534 1.33207 1.34641 1.37314 1.38027 1.38363 1.39654 1.41443 1.41990 1.42976 1.44186 1.45105 1.45509 1.46413 1.47843 1.48260 1.51372 1.53794 1.56680 1.58826 1.61353 1.62012 1.62981 1.64431 1.65931 1.69744 1.71460 1.74498 1.75553 1.80263 1.80852 1.84126 1.85779 1.91601 1.93837 1.94472 1.97226 2.00291 2.00657 2.01402 2.04975 2.06757 2.09720 2.15215 2.17564 2.20123 2.23316 2.23966 2.28981 2.33071 2.36931 2.39607 2.41109 2.48108 2.54702 2.56513 2.57311 2.61006 2.61801 2.64915 2.69031 2.70901 2.71938 2.74712 2.77590 2.79833 2.81427 3.09785 3.10754 3.11935 3.12776 3.14534 3.18041 3.19127 3.19781 3.21664 3.25166 3.26076 3.26899 3.28164 3.29210 3.29691 3.31630 3.47828 3.50118 3.51347 3.65043 3.68302 3.71718 3.77064 3.79861 3.80423 3.81377 3.81503 3.82575 3.83415 3.84476 3.84859 3.85643 3.86343 3.87299 3.89528 3.90372 3.91811 3.94162 3.96228 4.08550 4.20822 4.23062 4.35685 4.64124 4.65287 4.94016 4.95646 4.96259 5.01023 5.08867 5.10441 5.26266 5.31382 5.35212 5.37684 5.51763 5.60225 5.62155 5.63298 5.65663 5.65888 5.77461 5.78913 6.30342 6.31962 6.35759 6.41836 6.46248 6.51283 6.57904 6.63328 6.64230 14.53011 49.83329 49.84172 49.87981 49.88064 49.89773 49.93127 66.82155 66.84130 66.84454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 0.936867 -0.465063 -0.390956 -0.438431 -0.778445 0.552567 0.352091 0.343943 0.345046 0.335034 -0.588994 0.556100 -0.591231 0.370394 0.544750 0.524274 -0.674725 0.343324 -0.682872 0.361488 -0.639846 0.346123 0.338563 1.00000 -1.0837 1.9682 0.6420 2.3368 -4.0214 -54.0946 -45.4941 6.4584 -1.9775 -1.7167 30.5153 -19.5579 -10.9574 6.4584 -1.9775 -1.7167 -58.0192 -4.0226 34.4734 -2.9641 -3.0773 -32.7875 20.4388 17.1677 -19.5323 -28.3208 -1109.8874 -562.6902 -243.4462 2.1458 19.7841 94.6522 -20.0127 4.1782 -13.7447 -428.2989 -227.7445 -115.3823 2.9263 -35.7203 -17.2580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Wavefunction basicity/CONF16 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0181717 RMSD=7.570e-09 Dipole=-0.7018747,0.2325891,0.546338 Quadrupole=11.489386,-2.0951162,-9.3942698,15.4668278,8.3900196,1.0798554 PG=C01 [X(B1F3H13O6)] 0 -0.1073133258 -0.363682214 -0.8663436502 0 -0.858157009 0.6394263749 -0.1629270354 0 0.98689396 0.2446384517 -1.497552107 0 0.385795121 -1.287440309 0.1065374952 0 -1.0065584056 -1.0015287451 -1.8067938797 0 -2.2560340853 -1.4972727329 -1.3030466785 0 3.3242160593 1.9603058543 -0.1100917509 0 3.0394465358 -1.0413539327 1.9172525367 0 0.5227420016 3.4214283988 0.7760147253 0 -2.876203957 -0.9029317759 2.0406443407 0 3.0331898005 1.740787946 0.7896641408 0 2.0612746937 2.1022699465 0.9142102982 0 -3.1553527095 -1.8170858843 -0.8490903644 0 -3.9012319322 -1.564899802 -1.4169257309 0 3.0118640582 0.6977858813 0.8811680804 0 -3.2186981595 -1.2867973923 0.0375118536 0 0.6790614065 2.5475953667 1.1594758019 0 0.0875552915 1.9386118642 0.6802781353 0 2.9500522448 -0.7597126967 0.9966392456 0 2.0526406073 -1.0276996879 0.7208469194 0 -3.0844213518 -0.3956132611 1.2442529024 0 -2.2699747038 0.0874680749 1.0211487401 0 -0.5617351346 -1.6680504298 -2.346376813 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.1073,-.3637,-.8663;-.8582,.6394,-.1629;.9869,.2446,-1.4976;.3858,-1.2874,.1065;-1.0066,-1.0015,-1.8068;-2.256,-1.4973,-1.303;3.3242,1.9603,-.1101;3.0394,-1.0414,1.9173;.5227,3.4214,.776;-2.8762,-.9029,2.0406;3.0332,1.7408,.7897;2.0613,2.1023,.9142;-3.1554,-1.8171,-.8491;-3.9012,-1.5649,-1.4169;3.0119,.6978,.8812;-3.2187,-1.2868,.0375;.6791,2.5476,1.1595;.0876,1.9386,.6803;2.9501,-.7597,.9966;2.0526,-1.0277,.7208;-3.0844,-.3956,1.2443;-2.27,.0875,1.0211;-.5617,-1.6681,-2.3464; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #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 basicity/ CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 684.5992657341 23 23 23 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) -0.0214852704 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.436937 0.000000 1.402058 2.311124 0.000000 1.429329 2.309295 2.298192 0.000000 1.449116 2.327457 2.371163 2.383533 0.000000 2.468347 2.796322 3.686281 3.001703 1.435518 0.000000 4.212865 4.386315 3.214286 4.385100 5.514242 6.672120 0.000000 4.255555 4.726889 4.186602 3.221974 5.499115 6.214524 3.633343 0.000000 4.173892 3.244692 3.934023 4.758193 5.345298 6.019777 3.281512 5.249062 0.000000 4.050694 3.362604 5.362768 3.811726 4.278794 3.452263 7.160238 5.918556 5.643776 0.000000 4.127217 4.154878 3.414257 4.079893 5.530051 6.545255 0.970796 3.001967 3.021107 6.593568 0.000000 3.735514 3.438491 3.228264 3.866485 5.142862 6.042524 1.632290 3.441698 2.031344 5.888870 1.044414 0.000000 3.376866 3.432547 4.672196 3.705871 2.489909 1.056944 7.536552 6.828613 6.603891 3.043710 7.324073 6.758978 0.000000 4.017447 3.961297 5.212936 4.558127 2.974646 1.650520 8.145059 7.717763 7.017407 3.666562 7.992673 7.377928 0.970758 0.000000 3.729582 4.008816 3.156605 3.381925 5.124503 6.110632 1.635273 2.024559 3.691208 6.210960 1.047225 1.696257 6.881347 7.628360 0.000000 3.368948 3.053304 4.731672 3.605154 2.894202 1.663767 7.305833 6.538963 6.058973 2.068138 6.986996 6.335021 1.035028 1.630516 6.593196 0.000000 3.632887 2.784403 3.529613 3.987754 4.923043 5.571334 2.992249 4.361903 0.966986 5.032147 2.515873 1.472747 6.147155 6.673046 2.990187 5.581568 0.000000 2.780390 1.814731 2.901948 3.290219 4.003378 4.607743 3.331836 4.373095 1.548321 4.325371 2.954296 1.994261 5.192368 5.708177 3.183015 4.663446 0.974870 0.000000 3.602087 4.219555 3.329219 2.765175 4.855150 5.738979 2.960296 0.966872 4.839675 5.920787 2.510429 2.997943 6.465348 7.308469 1.463372 6.265080 4.015246 3.946508 0.000000 2.761430 3.468877 2.770551 1.795331 3.968419 4.783442 3.351946 1.550922 4.705143 5.104012 2.937811 3.135949 5.496456 6.348799 1.980685 5.321756 3.855107 3.558400 0.976333 0.000000 3.649494 2.829791 4.950053 3.759276 3.740793 2.896310 6.960980 6.194487 5.272635 0.966936 6.495847 5.729445 2.531344 3.019318 6.204196 1.506142 4.778438 3.978456 6.050517 5.202201 0.000000 2.905730 1.923518 4.120164 3.127299 3.283199 2.813091 6.006846 5.501563 4.355990 1.545243 5.559731 4.778136 2.812297 3.366827 5.318825 1.938098 3.842938 3.016765 5.288383 4.474236 0.972865 0.000000 2.024444 3.190575 2.603293 2.656966 0.966058 1.997086 5.767717 5.616030 6.068625 5.018777 5.863311 5.632666 2.998488 3.467962 5.365150 3.589949 5.621588 4.752918 4.932898 4.080793 4.568989 4.164151 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-.3878,-.6709,-.4862;-.5213,.7579,-.5602;.7058,-1.0679,-1.2686;-.1154,-1.0036,.8769;-1.6358,-1.2493,-.9423;-2.8497,-.775,-.3404;3.759,-.108,-.9714;2.7248,-.9898,2.3982;2.0067,2.6444,-1.3206;-2.4949,1.7669,1.9684;3.593,.3614,-.138;2.8906,1.1121,-.3221;-3.6903,-.3569,.145;-4.3732,-.1655,-.5178;3.1794,-.318,.5433;-3.3581,.5371,.5473;1.8782,2.1686,-.4886;1.0105,1.731,-.5653;2.5703,-1.2602,1.4828;1.6046,-1.2097,1.3483;-2.6413,1.7773,1.0127;-1.7655,1.6397,.6121;-1.6101,-2.215,-.9556; 1.2534619 0.5068881 0.4518090 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= 507 RedAO= T EigKep= 5.56D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023156186803 -784.056613012238 -0.033456825435 -784.056760350317 -0.000147338080 -784.056910542673 -0.000150192355 -784.056918074158 -0.000007531486 -784.056918855071 -0.000000780912 -784.056918873405 -0.000000018334 -784.056918880929 -0.000000007525 -784.056918880964 -0.000000000035 -784.056918881 9 7.812959787599e+02 -3.214923341485e+03 9.649813982207e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414924614 LenY= 1414602558 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. PT2309.900S Wed Jun 28 22:22:10 2023 -24.66084 -24.65165 -24.64496 -19.19506 -19.19433 -19.15307 -19.15290 -19.15232 -19.13713 -6.85722 -1.20632 -1.16621 -1.15822 -1.09588 -1.09537 -1.04094 -1.03901 -1.03561 -1.02176 -0.59469 -0.59111 -0.58917 -0.58471 -0.58039 -0.55871 -0.55763 -0.55152 -0.53327 -0.50742 -0.50502 -0.45389 -0.44624 -0.43848 -0.43128 -0.42557 -0.41337 -0.40949 -0.40737 -0.40052 -0.39716 -0.37986 -0.37132 -0.35383 -0.35231 -0.35045 -0.33885 -0.01123 0.01019 0.01963 0.02633 0.05780 0.06617 0.07177 0.09236 0.10579 0.11130 0.11889 0.12880 0.13133 0.13439 0.14327 0.15062 0.15362 0.15804 0.16648 0.17025 0.17477 0.18139 0.18652 0.19447 0.19754 0.20317 0.20931 0.21078 0.21424 0.21916 0.23302 0.24620 0.25142 0.25516 0.26047 0.26909 0.27382 0.28030 0.28652 0.29450 0.30112 0.30684 0.31081 0.31724 0.33062 0.33841 0.34424 0.35008 0.37154 0.38231 0.39074 0.41251 0.41916 0.43050 0.43632 0.45209 0.45353 0.46738 0.47721 0.48484 0.48980 0.49362 0.50566 0.51319 0.51781 0.52349 0.52910 0.53369 0.54558 0.55710 0.58259 0.58295 0.59582 0.61781 0.62296 0.63539 0.64600 0.65440 0.66107 0.67044 0.68084 0.69128 0.70647 0.71964 0.72806 0.73400 0.76731 0.77934 0.79510 0.79696 0.80377 0.81355 0.82535 0.83134 0.84148 0.85000 0.85277 0.87327 0.89467 0.90241 0.90660 0.91826 0.93448 0.94571 0.94708 0.96274 0.97263 0.98716 0.99513 1.00617 1.01915 1.02927 1.03796 1.04464 1.04900 1.05661 1.07251 1.08877 1.09141 1.09985 1.10813 1.11501 1.12735 1.13305 1.14310 1.15720 1.16522 1.17322 1.18623 1.19618 1.20599 1.22068 1.22631 1.23954 1.25144 1.26152 1.27055 1.27205 1.27985 1.28815 1.29684 1.30604 1.31472 1.33021 1.35135 1.35348 1.36249 1.36999 1.38987 1.40374 1.41021 1.41869 1.43171 1.45157 1.45931 1.45953 1.48030 1.48842 1.49768 1.51251 1.54028 1.54339 1.55215 1.56597 1.57945 1.58765 1.59893 1.60882 1.61131 1.62460 1.64618 1.65243 1.66181 1.67867 1.69910 1.71732 1.73119 1.73756 1.74668 1.76451 1.78345 1.78771 1.80479 1.82547 1.84549 1.86661 1.88166 1.91637 1.91951 1.97322 1.98952 2.02713 2.06088 2.10720 2.17028 2.19151 2.22662 2.25977 2.28557 2.28928 2.31806 2.34151 2.37169 2.38324 2.50140 2.56873 2.60682 2.65929 2.66725 2.68293 2.69531 2.73653 2.74765 2.76056 2.77036 2.79779 2.81590 2.83230 2.83951 2.90127 2.90782 2.92303 2.97781 3.00520 3.02969 3.10901 3.14858 3.15355 3.16945 3.17411 3.20518 3.24239 3.24388 3.25531 3.27455 3.29376 3.31074 3.32115 3.33309 3.35139 3.36748 3.38148 3.39411 3.41208 3.43030 3.44272 3.45570 3.47268 3.48570 3.50105 3.51761 3.52861 3.55403 3.56010 3.60339 3.70720 3.72022 3.73355 3.75870 3.78323 3.81392 3.87485 3.88233 3.89865 4.00218 4.00828 4.01435 4.06274 4.09427 4.10082 4.11201 4.13266 4.14222 4.14545 4.16199 4.22660 4.27271 4.28618 4.29488 4.31608 4.32734 4.35608 4.36818 4.51107 4.52812 4.59288 4.61403 4.62571 4.65243 4.65774 4.67045 4.68044 4.69294 4.73325 4.74336 4.77072 4.78600 4.79713 4.82004 4.82743 4.85736 4.86471 4.87958 4.90446 4.91968 4.93124 4.94423 4.95321 4.97308 4.99126 5.01531 5.05505 5.06532 5.07301 5.08565 5.09004 5.09744 5.12668 5.13059 5.14594 5.14873 5.17293 5.18904 5.19393 5.21178 5.21215 5.24873 5.26996 5.27432 5.27815 5.29320 5.29464 5.31545 5.36381 5.39194 5.40835 5.42231 5.43812 5.45388 5.46206 5.47598 5.48586 5.52931 5.56569 5.57373 5.57540 5.60737 5.62485 5.63835 5.66629 5.68614 5.69010 5.71399 5.73097 5.73909 5.74437 5.74851 5.80058 5.82439 5.88736 5.91034 5.93917 6.13540 6.42763 6.44545 6.47646 6.52678 6.57917 6.60362 6.64580 6.64794 6.65023 6.66772 6.67771 6.68280 6.70524 6.71033 6.73259 6.76880 6.77636 6.79138 6.82563 6.85038 6.89266 6.92729 6.94448 6.97205 6.99061 7.00380 7.01189 7.02312 7.06756 7.08331 7.08722 7.10323 7.13449 7.16323 7.22242 7.31964 7.36199 7.38422 7.44536 7.47628 7.64967 8.04292 8.07437 14.35461 14.35662 14.37622 14.38226 14.38443 14.39127 14.39644 14.39710 14.40112 14.41556 14.41742 14.42209 14.43290 14.44638 14.45915 14.46033 14.46793 14.53393 14.65426 14.65638 14.66286 14.68099 14.79313 14.81110 14.90658 14.91487 14.96844 15.04172 15.04421 15.04828 16.02024 19.33795 19.34657 19.35072 19.37186 19.38958 19.39917 19.41007 19.43297 19.46560 19.51157 19.52376 19.55779 19.56766 19.62849 19.64178 49.95054 49.96034 50.01581 50.03204 50.04871 50.16085 66.98015 67.05729 67.06386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.257864 -0.493460 -0.463578 -0.444953 -1.033838 0.709476 0.301892 0.310506 0.312702 0.298768 -0.689607 0.693062 -0.713473 0.322789 0.677519 0.646845 -0.767379 0.421786 -0.747053 0.402619 -0.705538 0.394861 0.308191 1.00000 -1.0383 2.0350 0.7181 2.3947 -2.5877 -53.3830 -45.4634 6.2672 -1.9435 -1.7103 31.2237 -19.5716 -11.6521 6.2672 -1.9435 -1.7103 -56.1815 -3.1534 33.9942 -2.6646 -2.1937 -30.9407 20.0213 16.8792 -18.7549 -27.9531 -1080.2150 -557.7930 -244.0201 1.2838 18.9206 92.2476 -19.5915 4.1165 -13.4621 -420.0563 -226.9566 -115.5779 2.5273 -35.1375 -17.3906 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF16water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0569189 RMSD=6.948e-09 Dipole=-0.6950842,0.2408385,0.5886544 Quadrupole=12.0217477,-2.2891044,-9.7326433,15.6030632,8.415393,1.3165407 PG=C01 [X(B1F3H13O6)] 0 -0.1073133258 -0.363682214 -0.8663436502 0 -0.858157009 0.6394263749 -0.1629270354 0 0.98689396 0.2446384517 -1.497552107 0 0.385795121 -1.287440309 0.1065374952 0 -1.0065584056 -1.0015287451 -1.8067938797 0 -2.2560340853 -1.4972727329 -1.3030466785 0 3.3242160593 1.9603058543 -0.1100917509 0 3.0394465358 -1.0413539327 1.9172525367 0 0.5227420016 3.4214283988 0.7760147253 0 -2.876203957 -0.9029317759 2.0406443407 0 3.0331898005 1.740787946 0.7896641408 0 2.0612746937 2.1022699465 0.9142102982 0 -3.1553527095 -1.8170858843 -0.8490903644 0 -3.9012319322 -1.564899802 -1.4169257309 0 3.0118640582 0.6977858813 0.8811680804 0 -3.2186981595 -1.2867973923 0.0375118536 0 0.6790614065 2.5475953667 1.1594758019 0 0.0875552915 1.9386118642 0.6802781353 0 2.9500522448 -0.7597126967 0.9966392456 0 2.0526406073 -1.0276996879 0.7208469194 0 -3.0844213518 -0.3956132611 1.2442529024 0 -2.2699747038 0.0874680749 1.0211487401 0 -0.5617351346 -1.6680504298 -2.346376813