Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF98 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:.2976,-.6271,-1.0759;-.0583,-1.2491,.1259;1.0683,.5462,-.745;1.114,-1.4586,-1.8371;-.9183,-.2686,-1.7723;-1.9865,.4847,-1.0488;3.9022,.0717,.2465;1.6535,-2.1999,1.5453;-2.1428,3.7786,.4068;-1.7981,-.5216,1.8254;3.1012,.129,.7903;2.3444,.3472,.1809;-2.7161,.9818,-.5199;-2.4617,1.9738,-.4858;2.8964,-.8595,1.2281;-2.7095,.5999,.4277;-2.071,3.4389,-.4929;-2.7364,3.9282,-.991;2.5783,-2.03,1.7757;3.0804,-2.7315,1.3384;-2.6344,-.0405,1.8214;-3.3078,-.7303,1.8605;-.7627,.1111,-2.6446; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141411/Gau-32181.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141411/" 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/ CONF98 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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3992 1.4423 1.3919 1.4464 1.5891 1.4939 0.964 1.0291 0.9698 0.9681 0.9644 0.9648 0.9959 1.1003 1.0247 1.0217 1.5163 1.3309 1.5356 0.9644 0.9672 0.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.4913 110.6888 108.0558 107.3355 110.9829 112.1993 117.4455 119.5307 113.4299 110.7965 107.3036 108.8896 107.3844 107.9851 106.9523 109.2388 108.4661 104.5806 108.3571 106.5476 105.1286 109.1327 104.7221 104.3828 107.5072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8679 179.3102 178.1511 176.5343 180.2993 179.5573 177.8489 182.7855 181.1951 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 54.5914 -64.5137 172.555 50.4814 -175.8712 -67.1388 66.5086 172.7828 -53.5698 98.4464 -17.4007 80.3568 -36.7701 -54.6778 -171.8047 -127.6856 -14.6504 -11.5475 101.4877 -132.1453 114.5681 -16.0453 -129.3318 14.2117 -95.8219 -101.8191 148.1473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 664.8512444158 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= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 63 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00174 0.00263 0.00337 0.00572 0.00797 0.01570 0.02125 0.02167 0.02348 0.02492 0.02783 0.02915 0.03178 0.03338 0.03693 0.04004 0.04190 0.05073 0.05369 0.05472 0.06175 0.06611 0.07315 0.07495 0.08889 0.09672 0.09912 0.10628 0.11970 0.12140 0.12640 0.13058 0.14171 0.14596 0.14986 0.16062 0.16119 0.16686 0.17002 0.18575 0.19246 0.22499 0.26741 0.32324 0.33391 0.37711 0.39472 0.42102 0.43613 0.44034 0.46927 0.48196 0.53235 0.53785 0.54214 0.54360 0.54602 0.54656 0.54982 0.56125 0.69384 0.96741 -8.67804033e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71134 2.73543 2.65033 2.71703 3.14936 2.90980 1.82444 1.93565 1.83610 1.84348 1.82770 1.83684 1.87446 2.06484 1.92120 1.92432 2.96304 2.57500 2.96707 1.82738 1.82923 1.82670 1.86641 1.90369 1.88614 1.87819 1.94581 1.98008 2.02386 2.03578 1.96009 1.94528 1.88258 1.91176 1.84347 1.90572 1.83959 1.90229 1.93292 1.83495 1.93936 1.80328 1.85328 1.93596 1.74775 1.84121 1.95692 3.02210 2.88739 3.15015 3.04345 2.97582 3.17928 3.18652 3.12606 3.22264 3.15177 1.07984 -0.96342 3.13799 0.95601 -3.05124 -1.09024 1.18570 3.06919 -0.93806 1.54940 -0.45160 1.61655 -0.41084 -0.68069 -2.70808 -2.00073 -0.02835 0.01662 1.98900 -2.16384 2.08628 -0.15803 -2.19110 -0.12412 -2.04736 -2.13206 2.22788 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00003 0.00000 -0.00002 0.00000 -0.00033 -0.00000 0.00009 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00008 -0.00000 -0.00002 0.00007 -0.00009 0.00010 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00003 0.00002 0.00005 0.00006 0.00002 0.00004 -0.00012 -0.00005 0.00004 0.00003 -0.00005 -0.00001 -0.00016 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00011 -0.00003 -0.00005 -0.00015 0.00002 -0.00027 0.00012 0.00009 0.00003 -0.00005 0.00008 -0.00023 -0.00022 0.00002 0.00025 0.00030 0.00020 0.00006 -0.00006 0.00011 -0.00001 0.00002 -0.00010 -0.00037 -0.00036 0.00008 0.00031 0.00015 0.00037 0.00037 0.00033 0.00033 0.00028 -0.00051 -0.00046 -0.00057 -0.00052 -0.00029 -0.00018 -0.00017 -0.00007 -0.00008 0.00004 -0.00004 0.00003 0.00030 0.00031 -0.00000 -0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00008 -0.00005 -0.00006 0.00026 -0.00012 0.00033 -0.00000 0.00001 -0.00000 0.00002 0.00008 -0.00001 -0.00003 -0.00000 -0.00005 -0.00042 -0.00008 0.00009 0.00008 -0.00002 -0.00016 -0.00002 -0.00001 0.00003 0.00016 -0.00001 -0.00001 0.00004 0.00000 -0.00007 -0.00013 0.00007 -0.00006 0.00013 -0.00009 0.00016 -0.00038 0.00002 -0.00013 0.00000 -0.00000 0.00005 0.00001 -0.00006 0.00026 0.00018 0.00026 0.00015 0.00029 0.00014 0.00027 0.00021 0.00035 -0.00068 -0.00050 0.00006 -0.00012 -0.00008 -0.00026 0.00026 0.00013 0.00015 0.00002 0.00032 0.00023 0.00030 0.00021 -0.00002 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 -0.00004 0.00001 0.00031 -0.00002 -0.00001 0.00005 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00016 -0.00005 -0.00009 0.00033 -0.00021 0.00043 -0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00003 -0.00000 0.00002 -0.00000 -0.00036 -0.00006 0.00013 -0.00004 -0.00007 -0.00012 0.00001 -0.00006 0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00003 -0.00005 -0.00024 0.00004 -0.00011 -0.00001 -0.00007 -0.00011 -0.00025 0.00010 -0.00010 -0.00004 0.00008 -0.00019 -0.00021 -0.00004 0.00051 0.00047 0.00046 0.00021 0.00023 0.00025 0.00027 0.00024 0.00025 -0.00105 -0.00086 0.00014 0.00019 0.00007 0.00011 0.00064 0.00047 0.00047 0.00031 -0.00019 -0.00022 -0.00027 -0.00030 -0.00031 -0.00020 -0.00022 -0.00011 2.71132 2.73544 2.65030 2.71704 3.14967 2.90978 1.82444 1.93569 1.83612 1.84349 1.82770 1.83684 1.87445 2.06500 1.92115 1.92423 2.96336 2.57479 2.96750 1.82738 1.82925 1.82670 1.86638 1.90374 1.88610 1.87819 1.94584 1.98007 2.02350 2.03572 1.96022 1.94524 1.88251 1.91163 1.84348 1.90567 1.83961 1.90228 1.93290 1.83491 1.93938 1.80325 1.85323 1.93571 1.74779 1.84111 1.95691 3.02203 2.88728 3.14989 3.04355 2.97571 3.17924 3.18661 3.12587 3.22243 3.15174 1.08035 -0.96294 3.13846 0.95622 -3.05102 -1.08999 1.18596 3.06943 -0.93780 1.54834 -0.45246 1.61669 -0.41065 -0.68062 -2.70797 -2.00009 -0.02788 0.01709 1.98931 -2.16403 2.08606 -0.15830 -2.19140 -0.12443 -2.04757 -2.13228 2.22777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.001586 0.000466 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.299592e-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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4348 1.4475 1.4025 1.4378 1.6666 1.5398 0.9655 1.0243 0.9716 0.9755 0.9672 0.972 0.9919 1.0927 1.0167 1.0183 1.568 1.3626 1.5701 0.967 0.968 0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.9372 109.0735 108.0676 107.6125 111.4869 113.45 115.9586 116.6417 112.305 111.4563 107.864 109.5356 105.6232 109.1899 105.4008 108.9929 110.748 105.1347 111.117 103.3201 106.1849 110.9221 100.1387 105.4938 112.1232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 3 13 11 13 5 3 13 11 6 12 14 15 16 6 12 14 15 13 11 17 19 21 13 11 17 19 10 8 3 1 1 10 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.1533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.435 180.4901 174.3766 170.5017 182.1593 182.5744 179.1101 184.6437 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 61.8701 -55.1996 179.7937 54.7751 -174.8233 -62.4662 67.9354 175.8516 -53.7468 88.7738 -25.8748 92.6215 -23.5396 -39.0008 -155.1618 -114.6333 -1.6241 0.9523 113.9615 -123.9788 119.5352 -9.0547 -125.5407 -7.1118 -117.3053 -122.1581 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0198275607 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:.2976,-.6271,-1.0759;-.0583,-1.2491,.1259;1.0683,.5462,-.745;1.114,-1.4586,-1.8371;-.9183,-.2686,-1.7723;-1.9865,.4847,-1.0488;3.9022,.0717,.2465;1.6535,-2.1999,1.5453;-2.1428,3.7786,.4068;-1.7981,-.5216,1.8254;3.1012,.129,.7903;2.3444,.3472,.1809;-2.7161,.9818,-.5199;-2.4617,1.9738,-.4858;2.8964,-.8595,1.2281;-2.7095,.5999,.4277;-2.071,3.4389,-.4929;-2.7364,3.9282,-.991;2.5783,-2.03,1.7757;3.0804,-2.7315,1.3384;-2.6344,-.0405,1.8214;-3.3078,-.7303,1.8605;-.7627,.1111,-2.6446; 0.000000 1.399201 0.000000 1.442260 2.291495 0.000000 1.391940 2.295955 2.283412 0.000000 1.446353 2.303083 2.380339 2.356005 0.000000 2.540434 2.846761 3.070568 3.743129 1.493933 0.000000 3.902537 4.176630 3.039514 3.802194 5.237186 6.043591 0.000000 3.344057 2.418451 3.623398 3.504414 4.620669 5.214033 3.450172 0.000000 5.250049 5.449924 4.699575 6.562728 4.756764 3.604574 7.092802 7.172894 0.000000 3.580553 2.538644 3.995443 4.772044 3.712361 3.051121 5.944548 3.848218 4.541193 0.000000 3.451768 3.510462 2.581433 3.656876 4.783484 5.421640 0.969811 2.844297 6.400454 5.049541 0.000000 2.591878 2.885117 1.589053 2.974336 3.852152 4.504192 1.583320 2.970954 5.653320 4.540812 0.995903 0.000000 3.461152 3.529564 3.816039 4.728647 2.522666 1.029149 6.724313 5.786307 3.001524 2.933140 6.023675 5.147983 0.000000 3.837470 4.066671 3.816576 5.137407 3.010854 1.661429 6.682259 6.203238 2.038496 3.465423 5.998129 5.117466 1.024681 0.000000 3.480846 3.177584 3.034951 3.596031 4.889152 5.552861 1.685894 1.855346 6.897773 4.744370 1.100343 1.690387 6.159998 6.298734 0.000000 3.578942 3.246391 3.956081 4.897569 2.966924 1.648071 6.635243 5.303208 3.228897 2.010483 5.841087 5.066242 1.021679 1.668448 5.847823 0.000000 4.741553 5.139252 4.276334 5.994742 4.087901 3.007297 6.896662 7.058556 0.964354 4.597258 6.273308 5.432198 2.540514 1.516300 6.790701 3.052139 0.000000 5.473839 5.935039 5.096528 6.675292 4.639940 3.524762 7.776523 7.953495 1.525903 5.349133 7.189196 6.325449 2.983932 2.037256 7.718464 3.618211 0.964434 0.000000 3.911663 3.206716 3.907765 3.939887 5.283646 5.927793 2.916928 0.968064 7.609317 4.629265 2.430227 2.872127 6.509260 6.822459 1.330890 6.057572 7.528073 8.449884 0.000000 4.242747 3.676762 4.373989 3.945917 5.633075 6.458757 3.118550 1.536637 8.398189 5.377731 2.912610 3.370377 7.130215 7.495431 1.884259 6.741669 8.244046 9.143959 0.967160 0.000000 4.163498 3.312406 4.543249 5.426442 3.988928 2.988917 6.724581 4.808925 4.102214 0.964848 5.830070 5.256423 2.556028 3.067659 5.622530 1.535598 4.216631 4.865251 5.579635 6.335094 0.000000 4.650983 3.719880 5.250594 5.809921 4.372647 3.418478 7.431811 5.183994 4.878551 1.524500 6.554346 5.994082 2.991257 3.678767 6.237693 2.044533 4.944752 5.491742 6.028445 6.714610 0.964745 0.000000 2.032272 3.165778 2.674049 2.576474 0.964028 2.045450 5.488236 5.360425 4.966439 4.631814 5.169999 4.206297 3.014666 3.319113 5.415649 3.669909 4.173195 4.604378 5.940171 6.222033 4.844744 5.242301 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:-.4933,-.7312,-.8057;-.663,.6568,-.8546;-.5851,-1.1307,.577;-1.5176,-1.3764,-1.4928;.8103,-1.0428,-1.3494;2.0126,-.3152,-.8426;-3.3578,-1.0815,1.8213;-2.7831,1.6358,-.2256;3.6562,-.1772,2.3625;.9726,2.4725,-.1672;-2.7176,-.3532,1.8066;-1.8866,-.698,1.3795;2.8204,.2181,-.4931;3.1108,-.1954,.3984;-3.1077,.451,1.1649;2.4989,1.1743,-.3319;3.5341,-.8609,1.6934;4.413,-1.2377,1.568;-3.5091,1.4549,.3887;-4.2407,1.1528,-.167;1.93,2.5863,-.1298;2.1413,3.1,-.9185;.9837,-1.9891,-1.4111; 1.0156753 0.4575577 0.4355781 -24.65670 -24.64515 -24.64272 -19.20040 -19.17478 -19.17177 -19.15526 -19.15382 -19.12746 -6.85605 -1.20752 -1.16402 -1.15899 -1.10288 -1.08010 -1.06127 -1.04528 -1.03876 -1.01348 -0.60378 -0.59499 -0.57941 -0.57807 -0.57309 -0.57009 -0.55492 -0.55388 -0.53522 -0.50900 -0.50222 -0.45460 -0.44922 -0.43571 -0.42703 -0.42301 -0.41971 -0.41738 -0.40160 -0.39428 -0.38964 -0.37502 -0.36740 -0.36618 -0.35358 -0.34747 -0.32939 -0.01069 0.00943 0.01898 0.02662 0.04952 0.06676 0.07903 0.08508 0.10753 0.11208 0.11559 0.12556 0.12875 0.13985 0.14304 0.14763 0.15324 0.15842 0.16006 0.16570 0.17335 0.17700 0.18483 0.19882 0.20238 0.21027 0.21764 0.21843 0.22664 0.23102 0.23160 0.24828 0.25136 0.26213 0.26554 0.27036 0.27990 0.28897 0.29235 0.29911 0.30757 0.31488 0.32373 0.33205 0.33782 0.35246 0.35435 0.36596 0.37183 0.38708 0.40218 0.42443 0.43797 0.45791 0.47551 0.48048 0.48570 0.49178 0.49823 0.50564 0.51154 0.52113 0.52956 0.53730 0.55084 0.56509 0.56887 0.59487 0.60488 0.63039 0.63738 0.64993 0.67219 0.74766 0.86987 0.92233 0.92658 0.93121 0.93729 0.94871 0.95306 0.97174 0.98068 0.99090 0.99718 1.00985 1.01488 1.02835 1.03618 1.06804 1.07547 1.08810 1.10421 1.12554 1.15182 1.18829 1.19485 1.24297 1.24812 1.26442 1.29321 1.30637 1.31156 1.32554 1.33887 1.34708 1.35643 1.36584 1.38560 1.40312 1.41108 1.42350 1.43190 1.44095 1.45866 1.46352 1.46998 1.47894 1.49127 1.51798 1.53580 1.57377 1.58735 1.59489 1.60868 1.63136 1.64831 1.66468 1.67431 1.70751 1.71969 1.75395 1.78940 1.80904 1.83706 1.88314 1.91489 1.94417 1.95329 1.96512 1.97098 1.99052 2.02944 2.03259 2.04210 2.06782 2.09224 2.12625 2.18371 2.20683 2.26096 2.28373 2.31205 2.32648 2.35836 2.40589 2.50065 2.56070 2.58257 2.58474 2.59518 2.61819 2.62953 2.63848 2.68832 2.69575 2.77479 2.79952 2.81602 2.82533 3.08521 3.10444 3.11582 3.13481 3.13908 3.16428 3.19590 3.22858 3.23298 3.25040 3.26133 3.27410 3.29271 3.29450 3.29871 3.30790 3.47051 3.49051 3.52191 3.62545 3.65025 3.70260 3.74913 3.77105 3.79199 3.79901 3.82289 3.82978 3.83713 3.85136 3.85478 3.86292 3.86848 3.87941 3.90192 3.91323 3.92026 3.97092 4.03178 4.09419 4.23367 4.25157 4.37740 4.64582 4.66534 4.93616 4.95251 4.96461 5.02188 5.10571 5.11305 5.26978 5.32411 5.35921 5.39390 5.54600 5.56589 5.58397 5.58997 5.62393 5.76850 5.79626 5.84434 6.29376 6.30044 6.37118 6.41469 6.42136 6.49396 6.52807 6.58920 6.59962 14.55767 49.83064 49.84387 49.86516 49.86924 49.90290 49.94682 66.83125 66.83930 66.84604 1-A. 0.2824 2.6069 4.4018 5.1237 16.9939 -45.4646 -55.6310 -1.4778 1.9331 -10.8143 45.0278 -17.4307 -27.5971 -1.4778 1.9331 -10.8143 -15.2465 16.7325 28.5180 18.7073 -19.7289 78.9705 23.4829 3.0186 -24.0020 13.9976 -566.4286 -512.2169 -489.5309 -99.2117 227.2066 37.2014 -71.2463 53.3177 -23.1911 -342.0364 -243.4240 -166.3057 -135.6490 -58.2044 25.8662 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; 0.000000 1.434781 0.000000 1.447528 2.316037 0.000000 1.402497 2.311004 2.300195 0.000000 1.437791 2.324957 2.384797 2.374693 0.000000 2.534505 2.865435 3.010314 3.781375 1.539802 0.000000 3.901571 4.171335 3.154247 3.663145 5.259365 6.084502 0.000000 2.844251 1.874005 3.236169 3.033774 4.085525 4.698416 3.388649 0.000000 5.399466 5.699170 4.805474 6.702186 4.882256 3.661564 7.466649 7.076229 0.000000 2.980188 1.949382 3.253444 4.176573 3.340517 2.863829 5.235345 2.935222 4.752790 0.000000 3.445037 3.521008 2.637818 3.536243 4.798960 5.442319 0.971622 2.798763 6.743666 4.355510 0.000000 2.642863 2.987293 1.666572 2.917719 3.918468 4.565633 1.587215 2.838354 5.953100 3.894718 0.991922 0.000000 3.416927 3.478917 3.706413 4.731628 2.559283 1.024301 6.726275 5.224482 3.068332 2.857527 5.996284 5.163030 0.000000 3.905870 4.164829 3.854581 5.225790 3.091454 1.663543 6.892801 5.835223 2.113868 3.485557 6.175945 5.308767 1.016656 0.000000 3.350025 3.039319 2.967880 3.399414 4.760175 5.419752 1.687600 1.849578 7.112334 3.940535 1.092667 1.661809 5.965304 6.310696 0.000000 3.403222 3.089711 3.629207 4.773239 2.934522 1.624851 6.403283 4.655453 3.277421 1.986794 5.587258 4.860452 1.018304 1.656620 5.457761 0.000000 4.988796 5.439035 4.553845 6.245091 4.270505 3.076122 7.435702 6.978849 0.967179 4.740883 6.767231 5.896518 2.584536 1.567971 7.116790 3.078854 0.000000 5.768863 6.217393 5.446503 7.000415 4.891548 3.642293 8.379712 7.828611 1.535878 5.482705 7.721058 6.838984 3.064415 2.118056 8.051340 3.665074 0.967009 0.000000 3.587174 2.785678 3.693484 3.632040 4.919330 5.535902 2.967060 0.975529 7.615516 3.645636 2.450392 2.830606 6.036519 6.567067 1.362633 5.428449 7.597604 8.486368 0.000000 4.046608 3.344265 4.312681 3.764936 5.381732 6.173857 3.216351 1.554055 8.481848 4.452777 2.973166 3.421723 6.754006 7.333914 1.932823 6.203907 8.406621 9.283292 0.967989 0.000000 3.706051 2.856915 3.830527 4.997652 3.806748 2.930876 5.973817 3.880131 4.183211 0.972015 5.061258 4.569418 2.579896 3.095874 4.750488 1.570106 4.275503 4.950142 4.531458 5.373209 0.000000 4.395435 3.370096 4.700546 5.611648 4.429132 3.537469 6.712695 4.256219 4.862293 1.543118 5.800543 5.383812 3.102674 3.723837 5.357354 2.131383 4.958525 5.522904 4.918899 5.701378 0.966646 0.000000 2.013214 3.184984 2.675392 2.583550 0.965452 2.095391 5.500549 4.828106 5.036579 4.248389 5.167400 4.238422 3.084837 3.397554 5.280602 3.651199 4.322038 4.880401 5.598231 6.007175 4.662558 5.325792 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:-.4876,-.9512,-.5069;-.7586,.3569,-1.0305;-.4378,-.8265,.9344;-1.5571,-1.8018,-.8226;.7719,-1.3931,-1.0412;1.9792,-.4627,-.8228;-3.3497,-.5413,2.1128;-2.4522,1.095,-.7157;4.0406,.5214,2.0389;.3698,1.8996,-.6471;-2.6911,.1422,1.905;-1.8421,-.3144,1.6713;2.7039,.2524,-.7099;3.2273,.0661,.1416;-2.9942,.6796,1.0032;2.2018,1.132,-.6045;4.0495,-.2391,1.4414;4.9827,-.3882,1.2363;-3.2029,1.3664,-.155;-4.0016,1.0532,-.6034;1.2126,2.3414,-.449;1.3296,2.9995,-1.1473;.9772,-2.3027,-.7909; 1.1190761 0.4788527 0.4488885 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= 307 307 307 307 307 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= 2.50D-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= 306 306 306 306 306 MxSgAt= 23 MxSgA2= 23. 1 1.11095257e-01 1.02564412e+00 1.73181351e+00 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 -0.007591521 0.001932426 -0.002284638 -0.000950242 -0.004003177 0.008457270 0.002064390 0.007199668 0.000413789 0.006345914 -0.006006688 -0.004839554 -0.001424670 0.000123647 -0.001740123 0.000779119 -0.000340193 0.000005688 0.001718695 0.000180512 -0.000398329 -0.003260696 -0.000161652 -0.000609856 0.000761408 0.001215721 0.003091954 0.003950087 -0.001471709 -0.000214566 -0.000250607 0.001585710 -0.000018859 0.000554555 -0.000553751 0.000367476 -0.001293957 0.000787785 0.000999310 -0.000696260 -0.003041806 -0.000119238 0.000706854 0.002111396 -0.000547689 0.000047996 0.001193329 -0.002272464 0.001306745 0.000739100 -0.000523559 -0.001572350 0.001835018 -0.002333447 -0.000312024 -0.001379377 0.001279500 0.001516791 -0.001615734 -0.000193791 -0.000683840 0.001120158 0.001225180 -0.002704528 -0.001439095 0.000909712 0.000988139 -0.000011289 -0.000653765 0.008457270 0.002484568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.016030104854 -784.016031537185 -0.000001432331 -784.016031545402 -0.000000008218 -784.016031551815 -0.000000006413 -784.016031552266 -0.000000000451 -784.016031552289 -0.000000000023 -784.016031552 6 7.814002916053e+02 -3.199729979637e+03 9.573896686262e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT21801.300S Wed Jun 28 15:48:27 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 0.981911 -0.464560 -0.459593 -0.430079 -0.814637 0.561753 0.373315 0.355036 0.337371 0.343002 -0.551314 0.393128 -0.778333 0.546293 0.578906 0.521700 -0.636075 0.342404 -0.580878 0.342743 -0.626451 0.332663 0.331695 1.00000 -24.66031 -24.65749 -24.64647 -19.20716 -19.18209 -19.16700 -19.15316 -19.14851 -19.13200 -6.86596 -1.20928 -1.16861 -1.16165 -1.10703 -1.08691 -1.05357 -1.03971 -1.03423 -1.01839 -0.60719 -0.59511 -0.58710 -0.58464 -0.57627 -0.56493 -0.55268 -0.55239 -0.53567 -0.50960 -0.50653 -0.45293 -0.44927 -0.43795 -0.43003 -0.42639 -0.41862 -0.41798 -0.40538 -0.40133 -0.39420 -0.38084 -0.37209 -0.36243 -0.35180 -0.34535 -0.33347 -0.01005 0.01077 0.02077 0.02731 0.04937 0.07067 0.07842 0.09027 0.10655 0.11129 0.11879 0.12716 0.12753 0.13820 0.14165 0.14498 0.15593 0.16369 0.16629 0.17132 0.17801 0.17983 0.18909 0.20014 0.20472 0.20897 0.21636 0.22177 0.23064 0.23296 0.23864 0.24566 0.25750 0.26003 0.26163 0.27234 0.27342 0.27910 0.28633 0.29233 0.31086 0.31615 0.32182 0.33354 0.33746 0.34658 0.35064 0.37095 0.38333 0.39032 0.40867 0.42350 0.45275 0.46585 0.47307 0.47872 0.48862 0.49115 0.49847 0.50749 0.51376 0.51493 0.52566 0.53237 0.54681 0.54839 0.56812 0.60159 0.61275 0.63463 0.64372 0.65805 0.67222 0.74676 0.87848 0.91729 0.92934 0.93438 0.94368 0.95181 0.96545 0.97719 0.99223 1.00031 1.01050 1.01465 1.03001 1.03615 1.05100 1.06316 1.07556 1.09630 1.10291 1.14317 1.15569 1.19013 1.20072 1.23092 1.24404 1.25967 1.28675 1.30603 1.31240 1.32858 1.33655 1.35271 1.36077 1.36232 1.37417 1.39433 1.41240 1.42080 1.42952 1.43247 1.44326 1.45563 1.46064 1.47230 1.48542 1.49327 1.53287 1.56673 1.57910 1.58559 1.59978 1.61063 1.64751 1.65056 1.68815 1.71853 1.74254 1.75604 1.77965 1.81812 1.83770 1.87619 1.91577 1.91899 1.96300 1.97839 1.98606 2.00656 2.03829 2.05657 2.06743 2.09639 2.15841 2.16880 2.17897 2.20127 2.24051 2.26512 2.28174 2.36942 2.37642 2.39445 2.49605 2.55271 2.56422 2.59979 2.60143 2.63702 2.64292 2.66990 2.67798 2.71146 2.75702 2.78202 2.80733 2.81962 3.09413 3.10150 3.10501 3.11904 3.13261 3.16273 3.19539 3.19933 3.21065 3.24332 3.25781 3.26650 3.28462 3.29310 3.31659 3.32876 3.47045 3.49419 3.51261 3.63719 3.66325 3.69855 3.75990 3.76885 3.79692 3.79980 3.81538 3.82827 3.83202 3.84685 3.85088 3.86567 3.86943 3.87364 3.88899 3.90874 3.91619 3.95161 3.96974 4.08123 4.20104 4.22185 4.35060 4.64087 4.64979 4.94370 4.95619 4.96510 5.02247 5.10353 5.10905 5.27793 5.32072 5.35989 5.37278 5.53650 5.58082 5.58388 5.60236 5.61339 5.71041 5.74167 5.78142 6.29297 6.32099 6.37549 6.41863 6.43516 6.51238 6.58445 6.60301 6.61516 14.52834 49.82159 49.83683 49.86530 49.86820 49.89079 49.94224 66.82042 66.84005 66.84089 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 0.968719 -0.487104 -0.454494 -0.413021 -0.779462 0.533185 0.373754 0.352106 0.336974 0.351512 -0.501031 0.380796 -0.727600 0.556437 0.568083 0.507123 -0.649398 0.343227 -0.617695 0.346150 -0.665008 0.340837 0.335914 1.00000 3.16703828e-01 1.24893984e+00 1.35617987e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8050 3.1745 3.4471 4.7547 18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644 47.4066 -23.7365 -23.6701 3.0551 -0.3165 -9.2644 41.6384 8.9633 23.8911 28.7540 13.5706 79.5888 -7.9957 12.7755 -18.1301 23.8351 -281.5923 -496.2655 -413.7105 24.0530 201.0657 25.2893 -65.3458 5.4345 -26.6102 -403.7961 -222.0795 -148.5652 -27.6794 -36.9001 55.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0160316 6.626E-9 1.893E-5 19.8351993,0.3809185,-20.2161178,-22.3520442,2.4545068,-8.8075807 C01 [X(B1F3H13O6)] 0.1111612 1.138105 1.4804513 0.000030372 -0.000049648 0.000041471 0.000001292 0.000017382 -0.000022011 -0.000014507 0.000027755 -0.000001079 -0.000001027 0.000012822 0.000003906 0.000001164 0.000010021 -0.000019756 -0.000004204 0.000006473 -0.000008164 0.000000791 -0.000014879 0.000011243 -0.000017176 -0.000013583 0.000000719 0.000005403 0.000005590 -0.000010907 -0.000015464 -0.000001640 0.000001860 0.000001249 0.000013639 0.000017359 0.000011824 -0.000021258 0.000016937 0.000036118 0.000029197 0.000010837 -0.000009646 -0.000026685 -0.000001634 -0.000020089 -0.000047794 0.000037999 -0.000024693 0.000015547 -0.000056996 0.000018293 0.000024495 -0.000017345 0.000018144 0.000009593 -0.000007387 -0.000017056 0.000014782 0.000014736 -0.000009070 -0.000006368 0.000003056 0.000004579 -0.000003012 0.000004366 -0.000007763 0.000001293 -0.000016509 0.000011465 -0.000003722 -0.000002703 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF98 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; Optimization basicity/ CONF98 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/CONF98/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 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 12 6 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4348 1.4475 1.4025 1.4378 1.6666 1.5398 0.9655 1.0243 0.9716 0.9755 0.9672 0.972 0.9919 1.0927 1.0167 1.0183 1.568 1.3626 1.5701 0.967 0.968 0.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 12 6 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 106.9372 109.0735 108.0676 107.6125 111.4869 113.45 115.9586 116.6417 112.305 111.4563 107.864 109.5356 105.6232 109.1899 105.4008 108.9929 110.748 105.1347 111.117 103.3201 106.1849 110.9221 100.1387 105.4938 112.1232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 3 13 11 13 5 3 13 11 13 6 12 14 15 16 6 12 14 15 16 13 11 17 19 21 13 11 17 19 21 10 8 3 1 1 10 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.435 180.4901 174.3766 170.5017 182.1593 182.5744 179.1101 184.6437 180.5832 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 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 12 12 12 6 23 6 23 6 23 7 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 61.8701 -55.1996 179.7937 54.7751 -174.8233 -62.4662 67.9354 175.8516 -53.7468 88.7738 -25.8748 92.6215 -23.5396 -39.0008 -155.1618 -114.6333 -1.6241 0.9523 113.9615 -123.9788 119.5352 -9.0547 -125.5407 -7.1118 -117.3053 -122.1581 127.6483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00121 0.00175 0.00212 0.00357 0.00440 0.00658 0.00825 0.01152 0.01330 0.01580 0.01662 0.01785 0.01839 0.02039 0.02383 0.02641 0.02773 0.02896 0.03051 0.03109 0.03451 0.03570 0.03631 0.04054 0.04182 0.04464 0.05056 0.05246 0.06117 0.06820 0.07075 0.07120 0.07650 0.08356 0.08619 0.08741 0.08937 0.09688 0.10532 0.12055 0.14246 0.17726 0.19255 0.24678 0.25491 0.28692 0.31919 0.34677 0.37063 0.38283 0.39082 0.42966 0.47804 0.49443 0.50542 0.51741 0.52090 0.52218 0.52252 0.52563 0.58676 0.94881 Angle between quadratic step and forces= 66.13 degrees. 1 2 3 0.00111369 0.00000271 0.00000000 0.00000090 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.71134 2.73543 2.65033 2.71703 3.14936 2.90980 1.82444 1.93565 1.83610 1.84348 1.82770 1.83684 1.87446 2.06484 1.92120 1.92432 2.96304 2.57500 2.96707 1.82738 1.82923 1.82670 1.86641 1.90369 1.88614 1.87819 1.94581 1.98008 2.02386 2.03578 1.96009 1.94528 1.88258 1.91176 1.84347 1.90572 1.83959 1.90229 1.93292 1.83495 1.93936 1.80328 1.85328 1.93596 1.74775 1.84121 1.95692 3.02210 2.88739 3.15015 3.04345 2.97582 3.17928 3.18652 3.12606 3.22264 3.15177 1.07984 -0.96342 3.13799 0.95601 -3.05124 -1.09024 1.18570 3.06919 -0.93806 1.54940 -0.45160 1.61655 -0.41084 -0.68069 -2.70808 -2.00073 -0.02835 0.01662 1.98900 -2.16384 2.08628 -0.15803 -2.19110 -0.12412 -2.04736 -2.13206 2.22788 -0.00003 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00003 0.00002 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00006 0.00018 0.00216 -0.00016 -0.00001 0.00007 -0.00000 0.00006 -0.00000 -0.00002 -0.00018 0.00138 -0.00015 -0.00031 0.00065 -0.00260 0.00140 -0.00001 0.00004 -0.00001 -0.00001 0.00014 -0.00009 0.00008 -0.00001 -0.00011 -0.00120 -0.00031 -0.00001 0.00015 -0.00019 -0.00001 0.00002 0.00023 0.00008 0.00019 -0.00012 -0.00007 -0.00016 0.00036 0.00003 -0.00053 0.00006 -0.00010 0.00000 -0.00036 -0.00041 -0.00015 0.00029 -0.00036 0.00003 0.00033 -0.00034 -0.00037 -0.00001 0.00141 0.00121 0.00130 0.00197 0.00188 0.00204 0.00195 0.00202 0.00193 -0.00230 -0.00214 -0.00041 -0.00071 -0.00028 -0.00058 0.00146 0.00151 0.00122 0.00127 -0.00001 0.00017 0.00030 0.00048 -0.00034 -0.00023 -0.00062 -0.00051 -0.00008 -0.00009 -0.00006 0.00018 0.00216 -0.00016 -0.00001 0.00007 -0.00000 0.00006 -0.00000 -0.00002 -0.00018 0.00138 -0.00015 -0.00031 0.00065 -0.00260 0.00140 -0.00001 0.00004 -0.00001 -0.00001 0.00014 -0.00009 0.00008 -0.00001 -0.00011 -0.00120 -0.00031 -0.00001 0.00015 -0.00019 -0.00001 0.00002 0.00023 0.00008 0.00019 -0.00012 -0.00007 -0.00016 0.00036 0.00003 -0.00053 0.00006 -0.00010 0.00000 -0.00036 -0.00041 -0.00015 0.00029 -0.00036 0.00003 0.00033 -0.00034 -0.00037 -0.00001 0.00141 0.00121 0.00130 0.00197 0.00188 0.00204 0.00195 0.00202 0.00193 -0.00230 -0.00214 -0.00041 -0.00071 -0.00028 -0.00058 0.00146 0.00151 0.00122 0.00127 -0.00001 0.00017 0.00030 0.00048 -0.00034 -0.00023 -0.00062 -0.00051 2.71126 2.73535 2.65028 2.71721 3.15153 2.90964 1.82443 1.93572 1.83610 1.84354 1.82770 1.83682 1.87428 2.06622 1.92105 1.92401 2.96369 2.57240 2.96847 1.82738 1.82927 1.82669 1.86640 1.90384 1.88605 1.87827 1.94581 1.97996 2.02266 2.03547 1.96008 1.94542 1.88239 1.91175 1.84349 1.90596 1.83967 1.90247 1.93279 1.83487 1.93919 1.80364 1.85331 1.93542 1.74781 1.84111 1.95692 3.02173 2.88697 3.14999 3.04373 2.97546 3.17931 3.18686 3.12572 3.22227 3.15176 1.08125 -0.96221 3.13929 0.95798 -3.04936 -1.08820 1.18764 3.07121 -0.93613 1.54709 -0.45374 1.61614 -0.41156 -0.68097 -2.70866 -1.99927 -0.02684 0.01784 1.99027 -2.16385 2.08646 -0.15774 -2.19062 -0.12446 -2.04759 -2.13268 2.22737 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000011 0.004396 0.001113 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.653407e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 676.9332888824 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) -0.0210376355 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.434781 0.000000 1.447528 2.316037 0.000000 1.402497 2.311004 2.300195 0.000000 1.437791 2.324957 2.384797 2.374693 0.000000 2.534505 2.865435 3.010314 3.781375 1.539802 0.000000 3.901571 4.171335 3.154247 3.663145 5.259365 6.084502 0.000000 2.844251 1.874005 3.236169 3.033774 4.085525 4.698416 3.388649 0.000000 5.399466 5.699170 4.805474 6.702186 4.882256 3.661564 7.466649 7.076229 0.000000 2.980188 1.949382 3.253444 4.176573 3.340517 2.863829 5.235345 2.935222 4.752790 0.000000 3.445037 3.521008 2.637818 3.536243 4.798960 5.442319 0.971622 2.798763 6.743666 4.355510 0.000000 2.642863 2.987293 1.666572 2.917719 3.918468 4.565633 1.587215 2.838354 5.953100 3.894718 0.991922 0.000000 3.416927 3.478917 3.706413 4.731628 2.559283 1.024301 6.726275 5.224482 3.068332 2.857527 5.996284 5.163030 0.000000 3.905870 4.164829 3.854581 5.225790 3.091454 1.663543 6.892801 5.835223 2.113868 3.485557 6.175945 5.308767 1.016656 0.000000 3.350025 3.039319 2.967880 3.399414 4.760175 5.419752 1.687600 1.849578 7.112334 3.940535 1.092667 1.661809 5.965304 6.310696 0.000000 3.403222 3.089711 3.629207 4.773239 2.934522 1.624851 6.403283 4.655453 3.277421 1.986794 5.587258 4.860452 1.018304 1.656620 5.457761 0.000000 4.988796 5.439035 4.553845 6.245091 4.270505 3.076122 7.435702 6.978849 0.967179 4.740883 6.767231 5.896518 2.584536 1.567971 7.116790 3.078854 0.000000 5.768863 6.217393 5.446503 7.000415 4.891548 3.642293 8.379712 7.828611 1.535878 5.482705 7.721058 6.838984 3.064415 2.118056 8.051340 3.665074 0.967009 0.000000 3.587174 2.785678 3.693484 3.632040 4.919330 5.535902 2.967060 0.975529 7.615516 3.645636 2.450392 2.830606 6.036519 6.567067 1.362633 5.428449 7.597604 8.486368 0.000000 4.046608 3.344265 4.312681 3.764936 5.381732 6.173857 3.216351 1.554055 8.481848 4.452777 2.973166 3.421723 6.754006 7.333914 1.932823 6.203907 8.406621 9.283292 0.967989 0.000000 3.706051 2.856915 3.830527 4.997652 3.806748 2.930876 5.973817 3.880131 4.183211 0.972015 5.061258 4.569418 2.579896 3.095874 4.750488 1.570106 4.275503 4.950142 4.531458 5.373209 0.000000 4.395435 3.370096 4.700546 5.611648 4.429132 3.537469 6.712695 4.256219 4.862293 1.543118 5.800543 5.383812 3.102674 3.723837 5.357354 2.131383 4.958525 5.522904 4.918899 5.701378 0.966646 0.000000 2.013214 3.184984 2.675392 2.583550 0.965452 2.095391 5.500549 4.828106 5.036579 4.248389 5.167400 4.238422 3.084837 3.397554 5.280602 3.651199 4.322038 4.880401 5.598231 6.007175 4.662558 5.325792 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:-.4876,-.9512,-.5069;-.7586,.3569,-1.0305;-.4378,-.8265,.9344;-1.5571,-1.8018,-.8226;.7719,-1.3931,-1.0412;1.9792,-.4627,-.8228;-3.3497,-.5413,2.1128;-2.4522,1.095,-.7157;4.0406,.5214,2.0389;.3698,1.8996,-.6471;-2.6911,.1422,1.905;-1.8421,-.3144,1.6713;2.7039,.2524,-.7099;3.2273,.0661,.1416;-2.9942,.6796,1.0032;2.2018,1.132,-.6045;4.0495,-.2391,1.4414;4.9827,-.3882,1.2363;-3.2029,1.3664,-.155;-4.0016,1.0532,-.6034;1.2126,2.3414,-.449;1.3296,2.9995,-1.1473;.9772,-2.3027,-.7909; 1.1190761 0.4788527 0.4488885 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= 2.50D-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= 307 307 307 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016031552309 -784.016031552 1 7.814002876146e+02 -3.199729945885e+03 9.573896388647e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 11324620800 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= 2.84D+01 8.66D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.52D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.70D-02 1.63D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 4.39D-05 7.39D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.27D-08 2.75D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.68D-11 8.42D-07. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.00D-14 2.68D-08. 1 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.87D-17 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.91D-15 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.853 -1.588 78.289 1.620 -2.053 76.007 77.090 -0.779 74.857 1.451 -1.859 72.136 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3124.400S Wed Jun 28 15:55:00 2023 -24.66031 -24.65749 -24.64647 -19.20716 -19.18209 -19.16700 -19.15316 -19.14851 -19.13200 -6.86596 -1.20928 -1.16861 -1.16165 -1.10703 -1.08691 -1.05357 -1.03971 -1.03423 -1.01839 -0.60719 -0.59511 -0.58710 -0.58464 -0.57627 -0.56493 -0.55268 -0.55239 -0.53567 -0.50960 -0.50653 -0.45293 -0.44927 -0.43795 -0.43003 -0.42639 -0.41862 -0.41798 -0.40538 -0.40133 -0.39420 -0.38084 -0.37209 -0.36243 -0.35180 -0.34536 -0.33347 -0.01005 0.01077 0.02077 0.02731 0.04937 0.07067 0.07842 0.09027 0.10655 0.11129 0.11879 0.12716 0.12753 0.13820 0.14165 0.14498 0.15593 0.16369 0.16629 0.17132 0.17801 0.17983 0.18909 0.20014 0.20472 0.20897 0.21636 0.22177 0.23064 0.23296 0.23864 0.24566 0.25750 0.26003 0.26163 0.27234 0.27342 0.27910 0.28633 0.29233 0.31086 0.31615 0.32182 0.33354 0.33746 0.34658 0.35064 0.37095 0.38333 0.39032 0.40867 0.42350 0.45275 0.46585 0.47307 0.47872 0.48862 0.49115 0.49847 0.50749 0.51376 0.51493 0.52566 0.53237 0.54681 0.54839 0.56812 0.60159 0.61275 0.63463 0.64372 0.65805 0.67222 0.74676 0.87848 0.91729 0.92934 0.93438 0.94368 0.95181 0.96545 0.97719 0.99223 1.00031 1.01050 1.01465 1.03001 1.03615 1.05100 1.06316 1.07556 1.09630 1.10291 1.14317 1.15569 1.19013 1.20072 1.23092 1.24404 1.25967 1.28675 1.30603 1.31240 1.32858 1.33655 1.35271 1.36077 1.36232 1.37417 1.39433 1.41240 1.42080 1.42952 1.43247 1.44326 1.45563 1.46064 1.47230 1.48542 1.49327 1.53287 1.56673 1.57910 1.58559 1.59978 1.61063 1.64751 1.65056 1.68815 1.71853 1.74254 1.75604 1.77965 1.81812 1.83770 1.87619 1.91577 1.91899 1.96300 1.97839 1.98606 2.00656 2.03829 2.05657 2.06743 2.09639 2.15841 2.16880 2.17897 2.20127 2.24051 2.26512 2.28174 2.36942 2.37642 2.39445 2.49605 2.55271 2.56422 2.59979 2.60143 2.63702 2.64292 2.66990 2.67798 2.71146 2.75702 2.78202 2.80733 2.81962 3.09413 3.10150 3.10501 3.11904 3.13261 3.16273 3.19539 3.19933 3.21065 3.24332 3.25781 3.26650 3.28462 3.29310 3.31659 3.32876 3.47045 3.49419 3.51261 3.63719 3.66325 3.69855 3.75990 3.76885 3.79692 3.79981 3.81538 3.82827 3.83202 3.84685 3.85088 3.86567 3.86943 3.87364 3.88899 3.90874 3.91619 3.95161 3.96974 4.08123 4.20104 4.22185 4.35060 4.64087 4.64979 4.94370 4.95619 4.96510 5.02247 5.10353 5.10905 5.27793 5.32072 5.35989 5.37278 5.53650 5.58082 5.58388 5.60236 5.61339 5.71041 5.74167 5.78142 6.29297 6.32099 6.37549 6.41863 6.43516 6.51238 6.58445 6.60301 6.61516 14.52834 49.82159 49.83683 49.86530 49.86820 49.89079 49.94224 66.82042 66.84005 66.84089 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 0.968719 -0.487104 -0.454494 -0.413021 -0.779462 0.533185 0.373754 0.352106 0.336974 0.351512 -0.501031 0.380796 -0.727600 0.556437 0.568083 0.507123 -0.649398 0.343227 -0.617695 0.346150 -0.665008 0.340838 0.335913 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 0.968719 -0.487104 -0.454494 -0.413021 -0.443549 0.821601 0.869144 0.030803 0.080560 0.027341 1.00000 3.16703669e-01 1.24893998e+00 1.35617965e+00 8.08529591e+01 -1.58843587e+00 7.82892413e+01 1.62015587e+00 -2.05342063e+00 7.60068109e+01 -0.0012 -0.0008 -0.0004 4.4541 12.6461 22.1490 28.9826 36.9167 50.8812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6167 31.1392 48.4527 64.5204 69.0415 73.8846 100.4229 107.9061 137.1547 160.0658 161.0888 200.5479 224.9448 234.1893 270.9591 288.8724 307.8103 327.3058 354.1920 367.8615 381.5772 389.8432 399.1230 433.3247 442.2311 477.0927 494.0601 502.7956 508.6510 577.3427 634.6775 726.9310 735.9617 820.4165 845.1202 884.5559 914.2381 930.3011 979.8232 1060.1984 1139.6549 1306.9759 1307.3355 1521.0011 1595.4851 1598.8170 1632.3957 1698.1883 1701.7373 1780.5322 1838.2760 2645.9239 2738.4403 2888.7932 3355.3515 3641.2858 3698.2485 3746.6403 3769.2004 3799.3012 3820.5108 3821.9054 3844.1746 5.6425 7.1073 6.6895 5.3766 5.4541 6.6592 6.9406 6.8554 5.7552 3.2478 1.1610 6.1904 1.0660 5.9013 4.6674 4.4528 1.3241 1.4380 3.4420 5.0905 1.1408 1.4169 1.9688 1.1907 1.1003 1.1783 3.7433 10.5005 6.8098 1.1665 1.0888 1.1696 7.3265 1.0953 2.2477 1.3610 1.1961 1.7204 1.5529 9.4584 1.4889 1.1027 1.1047 1.0811 1.0816 1.0793 1.0570 1.0381 1.1200 1.0452 1.0525 1.1147 1.1102 1.0302 1.0627 1.0561 1.0532 1.0658 1.0456 1.0719 1.0744 1.0657 1.0822 0.0024 0.0041 0.0093 0.0132 0.0153 0.0214 0.0412 0.0470 0.0638 0.0490 0.0178 0.1467 0.0318 0.1907 0.2019 0.2189 0.0739 0.0908 0.2544 0.4059 0.0979 0.1269 0.1848 0.1317 0.1268 0.1580 0.5383 1.5640 1.0381 0.2291 0.2584 0.3642 2.3381 0.4344 0.9458 0.6274 0.5890 0.8773 0.8784 6.2639 1.1394 1.1098 1.1124 1.4736 1.6222 1.6256 1.6594 1.7638 1.9109 1.9524 2.0956 4.5981 4.9054 5.0655 7.0494 8.2499 8.4872 8.8151 8.7519 9.1165 9.2400 9.1719 9.4221 1.5158 4.6631 15.0813 8.5543 2.4000 4.0944 14.5980 10.3706 21.1566 28.7880 92.8995 88.9194 150.6845 75.8111 18.6380 184.8945 138.1835 68.5410 164.0584 354.4251 156.9376 196.9631 228.7622 137.0920 90.5432 105.6738 69.1986 54.8918 24.0010 254.6556 251.9919 155.4849 102.7498 98.9699 479.4974 0.4389 73.1142 231.6741 317.8849 831.3442 303.8329 249.2344 872.7685 1669.3837 198.4550 50.2724 631.7265 21.6001 1169.1109 131.6837 487.5956 3157.9931 3600.6496 743.8109 1126.8597 489.7611 287.6105 265.7279 71.8047 254.8204 247.2770 120.8620 211.2090 -0.02 0.02 0.03 -0.01 -0.02 -0.05 -0.04 0.11 0.02 -0.01 -0.01 0.07 -0.01 -0.01 0.07 -0.00 -0.01 0.05 -0.10 0.04 -0.09 -0.03 -0.05 -0.12 0.34 -0.06 -0.16 -0.03 -0.05 0.19 -0.11 0.05 -0.09 -0.08 0.07 -0.03 -0.01 0.00 0.02 0.10 -0.04 -0.06 -0.09 0.01 -0.12 -0.02 -0.02 0.13 0.31 -0.03 -0.19 0.29 0.05 -0.33 -0.06 -0.05 -0.15 -0.04 -0.09 -0.17 -0.05 -0.06 0.29 -0.04 0.04 0.38 -0.02 -0.00 0.12 0.04 -0.01 -0.07 -0.07 -0.07 -0.17 0.18 0.13 -0.09 0.04 -0.09 0.12 0.00 -0.00 -0.16 -0.02 0.02 -0.05 0.29 0.17 0.13 -0.06 -0.04 -0.09 -0.17 -0.13 0.11 -0.16 -0.09 0.05 0.25 0.17 0.02 0.24 0.18 -0.03 -0.06 0.05 0.05 -0.09 -0.01 0.06 0.14 0.10 0.02 -0.12 0.01 0.12 -0.17 -0.11 0.08 -0.17 -0.14 0.12 0.00 0.00 -0.02 -0.05 -0.05 0.10 -0.20 -0.07 0.19 -0.17 0.03 0.29 0.03 0.00 -0.15 -0.03 -0.11 -0.06 -0.03 -0.10 -0.05 -0.13 -0.14 -0.06 0.01 -0.13 -0.16 0.01 -0.07 0.02 -0.01 -0.03 0.09 -0.04 0.15 -0.00 0.12 0.13 0.08 0.13 0.24 -0.03 -0.11 -0.11 -0.02 0.04 0.09 0.04 -0.02 0.00 -0.01 -0.05 0.01 0.09 -0.00 0.05 0.07 0.09 0.18 0.08 -0.09 -0.02 0.08 0.14 0.21 0.02 0.13 0.28 -0.06 0.20 0.28 0.12 0.11 0.48 0.13 -0.15 -0.07 0.05 -0.13 -0.05 0.08 0.02 -0.07 0.00 0.05 -0.01 0.07 0.04 -0.05 -0.03 0.06 0.09 0.05 0.05 -0.04 0.14 0.04 -0.04 0.07 -0.02 0.06 -0.09 -0.19 -0.24 -0.35 0.19 0.12 0.03 -0.13 -0.12 -0.04 -0.07 0.03 -0.00 -0.16 -0.20 -0.12 -0.11 -0.13 -0.02 -0.04 0.08 -0.11 -0.04 0.05 -0.11 -0.00 -0.04 -0.09 -0.06 0.06 -0.07 -0.15 -0.08 -0.10 -0.14 -0.13 -0.04 0.21 0.18 0.03 0.17 0.43 -0.06 -0.09 0.05 0.02 -0.11 0.09 0.05 0.09 0.01 0.19 -0.02 -0.00 -0.01 0.08 0.03 0.02 0.07 -0.02 -0.01 -0.13 0.11 0.05 -0.09 -0.12 -0.08 -0.04 -0.15 -0.10 0.04 -0.08 -0.08 0.09 0.00 -0.03 -0.21 0.45 -0.18 0.06 0.01 0.24 0.04 -0.06 -0.05 0.06 -0.05 -0.02 -0.04 -0.15 -0.12 -0.06 -0.08 -0.10 0.06 -0.05 -0.05 -0.04 -0.14 -0.10 -0.11 0.29 0.01 -0.09 0.30 0.12 0.07 -0.03 -0.04 0.09 -0.03 -0.06 0.12 -0.08 0.20 0.09 0.01 0.28 -0.14 -0.12 -0.05 0.03 -0.07 0.06 0.11 -0.02 0.14 -0.10 -0.20 0.08 0.04 -0.02 -0.11 0.07 -0.04 0.13 -0.04 0.10 -0.11 0.04 0.30 0.17 0.09 -0.10 -0.06 -0.17 -0.10 -0.10 -0.03 0.12 0.18 0.08 0.22 0.03 0.03 0.11 0.04 -0.05 0.12 -0.17 -0.04 0.08 -0.18 0.07 0.11 -0.04 -0.05 0.11 -0.09 -0.19 -0.06 -0.15 -0.18 -0.15 -0.06 0.05 -0.07 -0.14 0.09 -0.21 -0.13 -0.02 0.13 0.13 -0.11 0.18 0.17 0.14 0.00 0.24 -0.01 -0.03 0.04 0.04 0.04 0.17 0.13 -0.15 0.05 -0.12 0.10 0.08 -0.09 -0.06 -0.10 -0.13 0.01 0.12 0.15 -0.05 -0.19 0.09 0.02 -0.13 0.17 -0.14 0.10 -0.14 0.13 -0.10 0.15 -0.04 -0.18 0.17 -0.04 -0.14 -0.19 0.04 0.21 -0.14 0.02 0.18 0.14 -0.04 -0.15 -0.19 0.05 0.17 0.13 -0.05 -0.01 0.11 0.10 -0.23 0.08 0.02 -0.15 0.09 -0.00 -0.15 -0.14 0.14 -0.11 -0.05 -0.01 -0.24 -0.08 -0.07 -0.13 -0.01 -0.02 0.05 -0.20 -0.01 0.21 0.06 -0.13 0.07 0.09 -0.15 0.07 0.00 0.16 -0.07 0.08 0.03 -0.08 0.07 -0.01 -0.21 -0.26 0.16 -0.12 -0.03 0.09 -0.06 0.06 -0.10 0.21 0.05 0.02 -0.21 0.07 0.05 -0.24 0.13 -0.01 -0.10 0.10 -0.02 -0.09 -0.04 0.07 -0.10 0.14 -0.01 -0.08 -0.01 0.03 0.01 -0.00 -0.03 0.11 -0.19 0.22 -0.07 -0.25 0.28 -0.00 0.09 -0.09 0.04 -0.06 -0.08 0.02 0.02 0.09 -0.33 -0.06 -0.06 -0.04 -0.11 -0.11 -0.09 -0.02 0.01 -0.04 -0.01 -0.17 0.06 -0.04 -0.03 -0.04 -0.13 0.03 0.04 0.00 0.00 0.01 -0.02 -0.05 0.00 -0.02 -0.02 0.02 0.21 0.53 0.05 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.11 0.00 0.07 -0.09 -0.02 0.05 -0.00 0.01 0.01 -0.00 0.06 0.05 0.01 0.00 -0.01 0.01 0.11 -0.09 0.01 0.00 0.01 -0.02 0.05 0.04 0.30 0.33 0.06 0.47 0.29 0.05 -0.00 -0.01 -0.01 -0.03 0.00 0.01 -0.11 0.02 0.05 0.01 -0.02 -0.00 -0.00 -0.04 0.03 -0.05 0.12 -0.11 0.02 0.04 -0.03 -0.17 0.11 0.03 0.28 -0.17 0.03 0.37 0.20 -0.19 -0.00 -0.04 0.06 -0.12 0.07 0.06 -0.13 0.00 0.19 0.04 0.02 -0.00 0.03 0.00 -0.00 0.02 0.04 -0.11 0.04 0.02 0.01 0.00 0.02 0.04 -0.07 -0.46 0.05 0.23 -0.12 -0.05 0.25 -0.10 -0.11 0.00 -0.03 -0.00 -0.04 -0.04 -0.03 -0.04 0.06 -0.31 -0.00 0.00 0.01 -0.03 0.01 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.02 0.01 0.00 -0.02 -0.04 0.04 0.01 0.06 -0.04 0.01 -0.55 -0.28 0.30 0.00 -0.02 0.01 -0.03 0.02 0.02 -0.04 0.01 0.05 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.00 -0.01 0.02 -0.02 -0.02 0.13 0.69 -0.00 0.05 -0.02 -0.01 0.06 -0.02 -0.02 0.00 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 -0.08 -0.13 0.02 -0.00 -0.15 -0.02 -0.07 -0.18 0.04 0.03 -0.14 0.03 0.02 -0.07 0.07 0.17 0.14 0.18 0.04 0.31 -0.17 -0.06 0.10 -0.09 -0.12 -0.05 -0.08 0.11 0.05 -0.07 -0.03 0.29 -0.16 -0.07 0.30 -0.13 -0.19 0.15 0.14 -0.03 0.14 0.12 -0.02 0.23 -0.16 0.04 0.12 0.14 -0.01 0.00 -0.01 0.02 0.03 -0.02 0.13 0.15 -0.06 -0.07 0.11 -0.02 -0.02 0.04 -0.06 -0.00 0.00 0.03 0.07 -0.03 0.12 0.28 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.04 -0.15 0.67 0.01 -0.01 -0.00 0.01 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.01 0.01 0.02 0.04 0.01 -0.41 -0.38 -0.46 -0.01 -0.01 0.01 0.00 -0.10 -0.03 0.08 -0.09 -0.07 0.06 -0.13 -0.03 -0.19 0.05 0.10 -0.05 -0.14 -0.12 0.32 0.30 -0.08 -0.15 0.09 0.05 -0.09 0.00 0.03 0.04 -0.14 0.21 0.09 -0.15 0.15 -0.12 0.07 0.03 -0.14 0.03 0.06 0.20 0.31 -0.02 0.17 0.24 -0.01 -0.11 0.07 -0.00 0.07 0.29 0.04 0.04 -0.01 0.04 0.05 -0.08 0.16 -0.08 0.03 0.03 -0.09 0.04 0.04 0.07 -0.03 0.00 -0.09 -0.09 -0.09 0.09 -0.03 0.18 0.02 0.00 -0.00 0.00 0.02 0.02 -0.00 0.02 0.00 0.04 -0.02 -0.02 0.01 0.01 0.00 0.04 0.10 0.16 0.01 -0.01 -0.00 0.02 0.01 0.02 -0.02 -0.01 -0.15 0.10 -0.12 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.06 0.13 0.25 -0.04 0.09 0.27 -0.00 -0.00 0.01 -0.15 0.12 0.25 -0.16 0.06 -0.24 -0.21 0.03 -0.44 -0.00 -0.00 -0.00 0.02 -0.02 -0.02 0.16 -0.22 -0.02 0.31 -0.36 -0.13 -0.02 -0.01 -0.06 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.02 -0.02 -0.00 -0.04 0.01 0.03 -0.01 -0.01 -0.01 0.25 -0.07 0.15 -0.01 0.00 0.01 0.02 0.03 0.03 -0.18 0.08 -0.22 0.04 -0.06 -0.15 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.29 -0.15 0.16 0.29 -0.14 0.26 -0.01 -0.00 0.02 0.38 -0.17 0.07 -0.10 0.04 -0.17 -0.08 -0.01 -0.06 -0.01 0.01 -0.00 0.02 -0.04 -0.03 -0.13 0.18 0.02 -0.18 0.18 0.01 -0.16 -0.12 -0.32 0.01 0.02 0.01 -0.05 -0.01 -0.01 0.06 -0.03 -0.00 -0.01 0.05 -0.03 0.02 0.00 0.03 -0.03 -0.00 0.02 -0.02 0.02 -0.03 -0.31 -0.41 -0.27 -0.02 0.03 -0.05 0.01 -0.00 -0.01 -0.02 0.02 -0.02 -0.01 0.02 0.05 0.01 -0.03 0.02 0.00 -0.03 0.02 0.01 0.02 -0.10 0.03 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.02 -0.03 0.04 -0.05 0.02 -0.35 0.52 0.30 0.00 0.01 0.00 0.00 0.01 0.00 0.13 0.11 0.32 -0.01 0.01 0.00 -0.08 -0.01 -0.03 0.08 -0.05 -0.01 -0.02 0.03 -0.02 0.02 0.02 0.03 -0.07 0.02 0.01 -0.03 0.02 -0.06 0.22 0.30 0.20 -0.02 0.06 -0.09 0.01 -0.03 0.00 -0.01 0.02 -0.03 -0.02 0.01 0.01 0.00 -0.04 0.02 -0.01 -0.06 0.02 0.01 0.06 -0.06 0.06 -0.02 0.02 -0.01 -0.00 -0.01 -0.01 0.04 -0.05 -0.01 0.01 0.03 0.25 -0.43 -0.12 -0.00 0.00 0.00 -0.02 -0.01 -0.01 0.27 0.23 0.61 -0.01 -0.04 0.00 -0.06 0.00 0.10 0.04 0.12 -0.02 -0.00 -0.02 -0.10 -0.03 -0.13 0.06 0.12 -0.03 0.05 0.05 0.00 -0.30 0.07 0.08 0.14 0.01 -0.16 0.21 -0.03 0.06 0.00 -0.01 0.09 -0.19 0.03 0.16 -0.11 0.03 0.04 -0.01 0.07 0.10 -0.02 -0.02 0.21 -0.39 -0.05 0.01 -0.03 0.01 0.02 -0.01 0.02 -0.15 0.19 0.03 -0.10 0.19 0.06 -0.24 0.22 0.00 0.01 -0.00 0.01 0.05 0.04 -0.27 -0.27 -0.24 0.00 0.03 0.01 0.15 0.02 -0.13 -0.16 -0.13 0.02 0.00 -0.01 0.18 0.03 0.17 -0.04 -0.11 0.02 -0.05 -0.05 0.17 -0.16 -0.05 0.08 0.01 0.01 0.19 -0.24 0.04 -0.08 -0.01 0.02 0.08 -0.20 -0.06 -0.04 -0.18 -0.04 -0.03 -0.00 -0.09 -0.08 0.00 0.02 0.20 -0.41 0.02 -0.00 0.02 -0.01 -0.03 0.03 -0.03 0.18 -0.26 0.01 -0.11 0.20 -0.06 -0.13 0.34 -0.00 -0.01 0.00 -0.00 -0.07 -0.05 0.12 0.15 -0.19 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.00 -0.03 0.01 0.00 0.01 0.01 0.01 0.02 0.01 -0.01 -0.03 0.02 -0.01 0.01 0.01 -0.00 0.01 -0.00 -0.25 -0.05 0.03 0.01 0.02 -0.13 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.00 0.14 -0.06 -0.13 0.01 0.00 -0.00 -0.06 -0.04 0.17 0.02 0.02 -0.05 0.13 -0.25 0.67 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 0.01 0.03 0.35 -0.34 -0.25 -0.01 0.00 -0.05 0.00 0.01 0.01 -0.01 -0.02 -0.06 0.02 -0.05 0.01 -0.01 0.03 0.02 0.03 0.05 0.04 -0.04 -0.06 0.10 -0.02 0.02 0.00 0.00 0.03 -0.01 0.16 -0.42 0.56 -0.03 0.02 0.16 -0.01 0.00 0.00 -0.01 -0.02 0.02 -0.03 -0.04 0.01 -0.04 0.14 0.05 0.01 0.00 -0.00 -0.01 -0.01 -0.17 -0.01 0.06 -0.05 -0.02 -0.27 0.13 -0.00 0.01 -0.00 0.01 -0.03 0.00 0.03 -0.02 -0.02 -0.30 0.28 0.21 -0.06 -0.04 -0.22 -0.01 0.01 -0.03 0.06 0.07 0.08 -0.08 0.05 -0.04 0.03 -0.08 0.04 -0.06 -0.03 -0.11 -0.04 0.04 0.01 0.01 0.03 0.06 -0.02 -0.02 -0.02 -0.03 -0.19 0.25 0.02 -0.06 0.03 0.02 -0.00 -0.01 -0.01 -0.03 -0.06 0.01 -0.03 0.03 0.03 -0.01 0.03 -0.01 -0.01 -0.02 0.08 0.01 -0.03 0.01 0.04 -0.05 0.04 -0.22 0.32 0.01 -0.01 0.01 -0.02 0.08 0.00 0.00 -0.01 -0.02 -0.20 0.18 0.13 0.26 0.25 0.66 0.01 0.01 -0.01 -0.01 0.02 0.01 -0.02 -0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.01 0.07 -0.05 -0.05 -0.02 0.06 0.10 0.01 0.01 0.01 0.31 -0.29 0.43 -0.02 0.07 -0.14 0.00 -0.00 -0.01 -0.03 -0.06 -0.03 0.04 -0.03 -0.04 -0.08 0.07 0.06 -0.02 -0.02 -0.01 -0.06 -0.08 -0.01 -0.02 0.04 0.01 -0.12 -0.01 -0.39 0.00 -0.00 0.00 0.01 0.03 -0.03 -0.04 0.02 0.05 0.40 -0.37 -0.25 0.02 0.02 0.11 0.01 0.00 -0.00 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 -0.12 0.36 0.67 0.08 0.08 0.08 -0.04 0.05 -0.07 -0.01 0.02 0.03 0.02 -0.01 -0.05 -0.19 -0.33 -0.16 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.15 -0.14 -0.08 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.02 0.01 0.04 -0.00 -0.02 0.02 0.04 0.26 -0.25 0.00 -0.00 -0.01 -0.05 0.05 0.04 -0.04 -0.04 -0.04 0.01 0.03 -0.00 -0.02 0.04 -0.01 0.00 -0.01 -0.01 0.03 -0.00 0.01 -0.02 -0.05 0.01 0.04 -0.01 0.00 -0.36 0.32 -0.04 -0.15 -0.02 -0.21 -0.02 0.02 -0.03 -0.03 0.04 0.03 0.01 -0.03 0.01 -0.18 -0.40 0.07 0.01 0.01 0.00 0.01 0.02 0.00 0.28 0.12 0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.01 0.01 0.04 -0.03 -0.08 -0.42 0.44 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.11 -0.06 0.02 0.00 0.12 -0.07 -0.07 0.22 -0.07 0.00 -0.15 -0.09 0.11 -0.04 0.11 -0.04 -0.13 0.10 0.14 -0.07 0.04 0.24 -0.27 -0.11 0.07 0.07 0.05 -0.05 0.08 -0.11 -0.15 0.20 0.13 -0.02 0.02 0.03 0.14 0.31 0.03 0.02 0.03 0.00 0.05 0.07 -0.00 -0.13 -0.06 0.00 -0.11 -0.03 -0.02 0.00 -0.02 0.01 0.01 0.03 0.02 0.00 -0.03 0.00 0.03 0.27 -0.25 -0.00 -0.01 -0.01 -0.01 0.05 0.04 -0.44 -0.22 0.10 0.19 0.09 0.12 -0.18 -0.13 -0.13 -0.19 -0.02 0.35 0.27 0.26 -0.04 -0.08 -0.21 -0.31 0.19 -0.06 -0.18 0.14 -0.09 0.00 0.09 -0.02 0.14 -0.05 0.03 -0.05 -0.17 0.26 0.20 0.02 0.01 -0.03 0.07 0.12 -0.11 0.02 0.02 0.02 0.00 -0.01 0.04 -0.10 -0.02 -0.00 -0.11 -0.04 0.01 0.01 -0.01 -0.00 0.03 -0.02 0.09 0.01 -0.02 0.03 0.08 0.04 -0.14 0.01 -0.00 -0.02 -0.07 0.12 0.08 -0.04 -0.08 0.15 0.17 -0.07 -0.13 -0.14 -0.06 0.16 -0.18 0.03 -0.23 -0.06 0.17 0.17 0.33 -0.06 -0.03 0.05 -0.13 -0.03 0.03 -0.10 -0.19 0.03 -0.30 0.15 -0.04 0.04 -0.06 -0.17 0.27 0.15 0.00 -0.00 0.02 -0.02 0.06 -0.24 -0.04 -0.02 0.01 -0.01 0.02 -0.01 -0.05 0.13 0.15 -0.14 -0.08 -0.01 0.00 -0.01 -0.01 0.01 -0.00 0.05 0.01 0.02 -0.02 0.03 -0.19 0.09 0.01 -0.02 -0.02 0.03 0.06 0.06 0.31 -0.10 -0.15 -0.02 0.01 -0.00 0.03 -0.02 -0.00 0.02 0.01 0.02 -0.03 -0.03 -0.02 -0.01 0.04 -0.00 0.12 -0.08 -0.00 -0.01 0.01 0.01 -0.00 -0.02 0.01 -0.03 0.03 -0.05 -0.48 0.70 0.37 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.04 -0.01 0.01 0.03 0.05 0.03 -0.00 0.01 0.00 -0.19 -0.12 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.04 -0.03 0.18 0.03 0.07 0.03 0.07 0.07 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.04 -0.01 -0.01 0.01 -0.01 -0.01 -0.07 0.03 -0.12 -0.05 0.67 -0.37 -0.00 0.00 -0.00 -0.02 0.03 0.02 0.01 0.00 0.02 0.08 -0.04 0.41 0.00 0.00 0.00 -0.00 0.00 0.00 0.25 -0.17 -0.22 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 -0.04 0.24 -0.11 0.00 -0.00 -0.00 0.01 0.01 0.01 0.04 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 0.02 -0.02 -0.01 -0.00 0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.31 -0.15 0.58 -0.10 0.02 -0.17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.01 -0.04 0.18 0.28 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.23 -0.17 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.05 -0.01 -0.03 -0.32 0.34 0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.01 -0.02 0.03 -0.12 -0.12 -0.07 0.29 -0.10 0.01 0.03 0.30 -0.21 -0.15 -0.05 0.28 -0.09 -0.08 0.05 -0.06 -0.13 -0.19 0.11 -0.31 0.06 -0.10 0.13 -0.00 -0.00 0.00 0.04 -0.07 -0.03 0.02 0.01 0.02 -0.11 -0.17 -0.22 -0.02 -0.01 0.00 -0.06 -0.04 0.01 0.03 0.16 0.14 -0.05 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.03 0.01 0.01 0.16 -0.16 0.00 0.00 -0.00 -0.04 0.02 0.00 0.44 -0.08 -0.14 -0.01 0.02 -0.05 0.00 -0.02 0.01 0.00 0.00 0.02 -0.00 -0.00 0.00 0.01 0.01 -0.03 0.04 -0.16 0.61 0.00 -0.01 0.00 -0.01 0.03 -0.03 -0.02 0.06 -0.10 0.06 -0.07 -0.07 -0.00 0.00 0.00 -0.01 0.01 -0.06 -0.01 -0.01 -0.01 0.25 0.55 -0.04 -0.02 0.01 0.02 -0.09 -0.01 -0.40 -0.00 -0.02 0.01 0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.02 0.04 -0.06 -0.04 -0.10 0.02 0.10 0.03 -0.13 0.26 -0.01 0.08 -0.05 -0.02 0.01 -0.08 0.00 0.01 -0.01 -0.02 -0.02 -0.02 -0.02 -0.03 0.24 -0.07 0.08 -0.04 0.07 -0.34 0.28 -0.01 0.03 -0.04 -0.04 0.06 0.02 0.03 -0.01 -0.03 0.12 -0.05 0.55 0.00 -0.01 0.00 0.08 0.22 0.00 0.14 -0.06 -0.14 -0.01 0.01 -0.19 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.04 0.03 0.00 0.03 0.06 -0.14 -0.00 -0.00 0.01 0.05 -0.03 -0.01 0.33 0.03 -0.14 -0.01 0.09 -0.12 0.01 -0.04 0.02 -0.01 -0.00 0.03 -0.01 -0.01 0.01 0.03 0.01 -0.00 0.06 -0.05 -0.09 -0.12 0.14 -0.04 0.07 -0.41 0.34 0.00 -0.00 0.01 0.05 -0.06 -0.03 0.01 -0.00 -0.04 0.16 -0.04 0.65 -0.00 0.00 0.00 -0.02 -0.04 -0.00 0.17 -0.10 -0.13 -0.05 -0.03 0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.01 0.06 0.03 -0.17 0.00 0.00 -0.00 -0.04 0.01 0.00 -0.25 -0.02 0.12 -0.03 -0.07 -0.08 -0.00 0.01 0.00 0.00 0.00 0.02 0.03 0.03 0.01 -0.02 -0.01 0.00 -0.26 0.17 0.40 -0.02 0.02 0.00 0.00 -0.02 0.02 0.08 -0.05 0.10 -0.09 0.11 0.08 -0.00 0.00 -0.00 0.02 -0.00 0.07 -0.01 -0.00 -0.02 0.46 -0.18 -0.35 0.02 -0.02 -0.02 0.26 0.09 0.43 -0.02 0.01 0.02 -0.05 0.04 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.01 0.03 0.03 0.11 -0.00 -0.07 0.04 0.14 0.16 0.00 -0.02 -0.00 -0.01 -0.01 -0.03 -0.06 -0.05 -0.03 0.05 0.00 -0.04 0.22 -0.25 0.05 0.03 -0.03 -0.00 -0.01 0.03 -0.02 0.07 -0.04 0.07 0.08 -0.12 -0.02 0.01 -0.00 0.00 -0.04 0.00 -0.12 -0.02 0.01 -0.01 0.43 -0.06 -0.31 -0.04 0.03 0.03 -0.26 -0.18 0.51 -0.02 0.01 0.01 -0.04 0.04 -0.12 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 -0.14 0.10 0.04 -0.24 -0.02 0.13 0.01 0.17 0.09 0.00 -0.02 0.00 -0.00 -0.01 -0.01 -0.04 -0.04 -0.02 0.06 -0.04 -0.03 -0.44 0.36 0.19 0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.11 0.16 0.05 0.00 -0.00 -0.00 -0.02 -0.00 -0.04 0.00 -0.00 -0.00 -0.14 -0.11 0.06 -0.02 0.02 0.02 0.56 0.31 -0.22 0.00 0.00 -0.00 0.00 -0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 -0.02 0.01 0.12 -0.09 -0.03 -0.16 -0.10 -0.03 0.80 -0.05 -0.12 -0.04 0.02 -0.01 -0.03 0.00 0.01 -0.15 -0.08 -0.03 -0.25 0.10 0.09 -0.05 0.19 0.13 -0.00 -0.00 -0.00 -0.00 0.05 -0.03 0.01 -0.01 0.02 -0.04 0.05 0.03 -0.00 0.00 0.00 0.03 0.00 0.11 -0.03 -0.03 -0.01 0.04 -0.08 -0.04 0.06 -0.08 -0.09 0.16 0.11 -0.07 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 0.04 -0.02 -0.01 -0.22 0.11 0.12 0.01 0.18 -0.04 -0.00 -0.02 0.01 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.06 -0.06 0.04 0.04 -0.05 -0.01 -0.01 0.01 -0.00 -0.01 -0.03 0.02 0.01 0.00 -0.00 0.03 -0.03 -0.03 -0.00 0.00 -0.00 0.01 0.00 0.02 0.00 -0.00 0.00 0.09 0.09 -0.03 0.00 -0.01 0.02 -0.09 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.00 -0.01 0.87 0.05 -0.40 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.13 0.06 0.40 0.10 -0.13 -0.13 -0.03 -0.11 0.02 -0.04 0.01 -0.02 0.02 -0.04 -0.00 0.01 0.03 0.04 -0.15 -0.20 -0.13 0.03 0.00 -0.05 -0.39 -0.00 0.24 -0.02 -0.36 -0.38 -0.21 -0.14 0.33 0.01 -0.00 -0.01 0.01 -0.03 0.04 -0.00 0.02 0.00 0.03 -0.06 -0.02 0.01 0.00 -0.01 -0.04 0.03 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.12 0.05 0.34 -0.11 0.15 0.15 0.03 0.12 -0.02 -0.03 0.01 -0.02 0.02 -0.03 -0.00 -0.01 -0.03 -0.04 0.17 0.23 0.16 0.03 0.00 -0.04 -0.34 -0.01 0.20 0.02 0.43 0.45 -0.18 -0.12 0.29 0.01 0.00 -0.01 0.01 -0.02 0.03 0.00 -0.03 -0.00 -0.03 0.06 0.02 0.00 0.00 -0.01 -0.04 0.03 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.23 -0.20 0.14 0.22 0.09 0.20 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.04 -0.11 -0.18 0.09 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.66 -0.49 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.05 -0.17 0.12 0.13 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.57 0.02 -0.02 0.05 -0.24 0.30 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.04 0.14 0.03 0.00 0.01 -0.00 0.05 0.01 0.09 -0.05 -0.03 -0.02 0.15 0.44 0.37 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.03 0.32 0.10 0.14 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.05 0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 -0.38 -0.01 0.01 0.08 -0.38 0.47 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 -0.01 0.03 0.03 -0.01 0.03 0.02 0.02 -0.10 -0.29 -0.24 0.00 0.00 0.00 0.01 -0.00 -0.02 -0.04 0.02 -0.04 0.51 0.15 0.22 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.08 0.07 -0.09 0.42 0.23 0.44 -0.00 0.00 -0.00 0.00 -0.02 0.02 0.00 0.02 -0.01 0.03 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 -0.37 0.15 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.05 -0.34 0.16 0.50 -0.00 0.00 -0.00 0.02 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.14 0.09 -0.34 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.13 0.02 -0.04 -0.02 0.06 -0.04 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.04 0.75 0.14 -0.00 -0.00 0.01 0.24 0.01 0.43 0.01 -0.00 0.00 -0.02 -0.08 -0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.06 -0.01 -0.02 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.40 0.36 0.01 0.03 -0.03 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.05 0.24 0.57 -0.28 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.01 -0.49 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.50 -0.51 0.19 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.04 0.08 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.02 -0.25 -0.04 0.07 0.01 0.00 0.00 0.52 0.27 0.19 0.00 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.03 -0.02 -0.02 0.06 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.13 -0.10 0.20 0.06 -0.05 0.13 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.05 0.01 -0.01 -0.03 0.10 -0.27 0.00 -0.00 0.00 0.00 0.00 -0.00 0.90 -0.06 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 -0.02 0.07 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.60 0.66 0.10 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.04 -0.07 -0.02 0.10 -0.01 0.18 -0.00 0.00 -0.00 -0.17 0.33 0.06 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.11 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.05 0.04 -0.34 0.13 -0.56 0.00 0.00 -0.00 -0.32 0.64 0.07 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.26 -0.31 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.04 0.38 -0.13 0.58 0.00 -0.00 0.00 -0.24 0.52 0.04 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.03 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 0.86 -0.46 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.75 -0.25 -0.55 0.00 -0.00 -0.00 0.10 0.05 0.02 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 0.02 0.04 -0.20 -0.06 -0.09 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.09 0.03 0.06 0.00 -0.00 -0.00 0.82 0.43 0.17 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.01 0.02 -0.05 -0.01 -0.02 -0.06 -0.22 0.21 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.68 0.69 -0.23 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.04 0.02 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.54 0.43 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.03 -0.02 0.68 -0.14 -0.17 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.15 -0.07 -0.13 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 -0.02 0.81 0.31 0.44 0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.25 -0.12 -0.07 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.02 0.05 -0.04 -0.13 -0.65 0.68 0.03 -0.10 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.07 0.07 -0.22 0.93 -0.25 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.56 -0.44 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.04 0.04 0.67 -0.11 -0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 298.150 1.00000 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 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 177.07573 1612.70642 3768.88621 4020.46676 0.99996 -0.00864 -0.00141 0.0085 0.99685 -0.07884 0.00209 0.07882 0.99689 asymmetric 1 0.05371 0.02298 0.02154 1.11908 0.47885 0.44889 452101.2 38.30 44.80 69.71 92.83 99.34 106.30 144.49 155.25 197.33 230.30 231.77 288.54 323.65 336.95 389.85 415.62 442.87 470.92 509.60 529.27 549.00 560.90 574.25 623.46 636.27 686.43 710.84 723.41 731.84 830.67 913.16 1045.89 1058.88 1180.40 1215.94 1272.68 1315.38 1338.50 1409.75 1525.39 1639.71 1880.45 1880.96 2188.38 2295.55 2300.34 2348.65 2443.31 2448.42 2561.79 2644.87 3806.89 3940.00 4156.33 4827.60 5239.00 5320.95 5390.58 5423.04 5466.35 5496.86 5498.87 5530.91 0.172196 0.190723 0.191667 0.124847 -783.843835 -783.825308 -783.824364 -783.891184 119.681 62.767 140.635 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.569 117.903 56.805 67.644 1 0.593 1.984 6.067 2 0.594 1.983 5.755 3 0.595 1.978 4.880 4 0.597 1.971 4.314 5 0.598 1.969 4.180 6 0.599 1.966 4.047 7 0.604 1.949 3.446 8 0.606 1.943 3.306 9 0.614 1.916 2.843 10 0.622 1.891 2.549 11 0.622 1.890 2.537 12 0.638 1.839 2.128 13 0.650 1.803 1.919 14 0.654 1.789 1.847 15 0.675 1.727 1.590 16 0.685 1.694 1.481 17 0.698 1.659 1.374 18 0.711 1.621 1.273 19 0.730 1.567 1.147 20 0.740 1.538 1.089 21 0.751 1.509 1.033 22 0.758 1.492 1.001 23 0.765 1.472 0.966 24 0.794 1.398 0.848 25 0.802 1.378 0.820 26 0.834 1.301 0.718 27 0.850 1.263 0.673 28 0.858 1.244 0.651 29 0.864 1.231 0.637 30 0.934 1.080 0.490 0.375242e-57 -57.425689 -132.227535 0.601197e+22 21.779017 50.148040 0.228955e-71 -71.640249 -164.957770 1 0.778015e+01 0.890988 2.051575 2 0.664853e+01 0.822725 1.894395 3 0.426712e+01 0.630134 1.450938 4 0.319883e+01 0.504991 1.162785 5 0.298761e+01 0.475324 1.094474 6 0.278991e+01 0.445589 1.026008 7 0.204347e+01 0.310367 0.714647 8 0.189889e+01 0.278500 0.641270 9 0.148365e+01 0.171332 0.394508 10 0.126299e+01 0.101399 0.233481 11 0.125457e+01 0.098495 0.226794 12 0.994043e+00 -0.002595 -0.005974 13 0.877502e+00 -0.056752 -0.130676 14 0.839468e+00 -0.075996 -0.174987 15 0.712900e+00 -0.146972 -0.338415 16 0.662405e+00 -0.178877 -0.411879 17 0.615094e+00 -0.211059 -0.485980 18 0.571804e+00 -0.242753 -0.558960 19 0.519479e+00 -0.284432 -0.654929 20 0.495632e+00 -0.304840 -0.701921 21 0.473314e+00 -0.324851 -0.747997 22 0.460572e+00 -0.336702 -0.775285 23 0.446856e+00 -0.349832 -0.805519 24 0.401052e+00 -0.396800 -0.913665 25 0.390211e+00 -0.408700 -0.941067 26 0.351426e+00 -0.454166 -1.045756 27 0.334407e+00 -0.475724 -1.095396 28 0.326066e+00 -0.486694 -1.120655 29 0.320626e+00 -0.494001 -1.137480 30 0.264639e+00 -0.577347 -1.329390 0.366823e+08 7.564457 17.417805 1 0.829620e+01 0.918879 2.115797 2 0.716730e+01 0.855356 1.969529 3 0.479631e+01 0.680907 1.567847 4 0.373767e+01 0.572601 1.318463 5 0.352916e+01 0.547672 1.261061 6 0.333436e+01 0.523012 1.204279 7 0.260375e+01 0.415599 0.956952 8 0.246362e+01 0.391573 0.901630 9 0.206564e+01 0.315055 0.725440 10 0.185836e+01 0.269130 0.619694 11 0.185054e+01 0.267298 0.615476 12 0.161271e+01 0.207556 0.477916 13 0.150996e+01 0.178964 0.412080 14 0.147709e+01 0.169407 0.390075 15 0.137076e+01 0.136962 0.315367 16 0.132993e+01 0.123828 0.285125 17 0.129268e+01 0.111491 0.256717 18 0.125958e+01 0.100225 0.230777 19 0.122101e+01 0.086720 0.199680 20 0.120403e+01 0.080636 0.185670 21 0.118850e+01 0.074997 0.172688 22 0.117980e+01 0.071808 0.165344 23 0.117058e+01 0.068402 0.157501 24 0.114097e+01 0.057274 0.131879 25 0.113424e+01 0.054706 0.125966 26 0.111115e+01 0.045771 0.105392 27 0.110152e+01 0.041993 0.096692 28 0.109692e+01 0.040177 0.092511 29 0.109397e+01 0.039006 0.089814 30 0.106572e+01 0.027641 0.063646 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.176957e+07 6.247868 14.386248 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8050 3.1745 3.4471 4.7547 18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644 47.4066 -23.7365 -23.6701 3.0551 -0.3165 -9.2644 41.6384 8.9633 23.8911 28.7540 13.5706 79.5888 -7.9957 12.7755 -18.1301 23.8351 -281.5922 -496.2655 -413.7105 24.0530 201.0657 25.2893 -65.3459 5.4345 -26.6102 -403.7961 -222.0795 -148.5652 -27.6794 -36.9001 55.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0160316 1.136E-9 1.893E-5 0.1721962 0.1907231 -783.8253084 -783.8243643 -783.8911843 19.8351998,0.3809191,-20.2161189,-22.3520445,2.4545061,-8.8075803 C01 [X(B1F3H13O6)] 0.1111612 1.1381047 1.4804514 2.4429415 -0.1023882 0.0900609 0.0287029 2.2156503 0.0254463 0.1776251 -0.0342316 2.3328073 -0.7850219 -0.0095873 0.1272605 -0.0105122 -0.7937007 0.3185771 0.1426862 0.3102774 -1.2025735 -1.0398906 -0.233295 -0.3161891 -0.2955006 -1.0090316 -0.1878924 -0.3112288 -0.1669923 -0.7898338 -0.9664771 0.312828 0.2386054 0.2706568 -0.8087041 -0.2096939 0.2013343 -0.187221 -0.7890073 -1.4631192 0.3512133 -0.1739485 0.3292637 -0.9645332 -0.08341 -0.1929423 -0.0506834 -1.1163144 1.0396432 -0.4151999 -0.4515294 -0.4152033 0.6331193 0.3376643 -0.502347 0.3655725 0.7339083 0.5260676 0.0271046 -0.0287168 0.0267639 0.4064257 0.0220042 -0.0029512 0.0219172 0.4097243 0.6230496 -0.0926799 0.1535958 -0.0954549 0.4133865 -0.1088251 0.1100221 -0.1082194 0.5109254 0.4092242 0.0596047 0.0304125 0.0352346 0.3795545 -0.0418555 0.0011586 -0.0214193 0.3863969 0.5406163 -0.0620814 -0.0969109 -0.0497496 0.3562695 0.0806787 -0.0986478 0.0714132 0.533092 -0.8905705 -0.2309556 -0.0492978 -0.2215796 -1.1928759 0.3008516 -0.0661011 0.2748101 -0.6843083 0.8521988 -0.1164356 0.3496005 -0.1653304 0.4695305 -0.098112 0.34143 -0.0467467 0.6205111 -0.8961667 0.2600897 0.1311813 0.2897568 -1.3657405 0.0819898 0.1477942 0.0835176 -1.2366285 0.3982524 -0.012058 0.01218 -0.0514255 1.5857173 -0.074146 0.0211751 -0.0705338 0.3569913 0.6167479 0.5806038 -0.2059771 0.5870031 1.5941269 -0.433021 -0.1981502 -0.4295481 0.5636989 0.4544561 -0.0911765 0.2248984 -0.0828886 0.5404071 -0.4173092 0.2295067 -0.43927 1.3169464 -0.6789965 -0.102148 -0.0186228 -0.0665682 -1.1628156 0.0951934 -0.0235329 0.0930139 -0.7006605 0.3791961 0.0374816 -0.0057142 0.0504994 0.3743351 -0.0236845 0.0241177 -0.0515604 0.4183343 -0.8989625 -0.2093956 0.0427905 -0.2139857 -1.1493797 0.2743362 0.0380595 0.2784763 -0.7361694 0.4077075 -0.0442887 -0.0108519 -0.0131485 0.4080707 -0.0379855 0.0063865 -0.0569628 0.4071875 -0.8294881 0.0924776 -0.1013442 0.0930586 -0.6726954 0.1009953 -0.0814534 0.1230902 -1.1737928 0.4082011 0.0117883 -0.0050123 -0.0282794 0.3277027 0.0405097 0.0057152 0.0129508 0.432167 0.3503908 -0.011502 0.0635293 -0.0013136 0.4151807 0.0376883 0.0303436 0.0283494 0.4065978 77.8404032|-2.0357702|79.7165929|-0.1686343|-3.1177531|77.5920151 0.000030405 -0.000049688 0.000041502 0.000001306 0.000017415 -0.000022051 -0.000014519 0.000027730 -0.000001087 -0.000001065 0.000012851 0.000003929 0.000001172 0.000010017 -0.000019749 -0.000004221 0.000006480 -0.000008156 0.000000795 -0.000014879 0.000011242 -0.000017182 -0.000013580 0.000000715 0.000005403 0.000005592 -0.000010891 -0.000015446 -0.000001650 0.000001849 0.000001258 0.000013641 0.000017365 0.000011812 -0.000021254 0.000016928 0.000036146 0.000029197 0.000010863 -0.000009649 -0.000026706 -0.000001632 -0.000020094 -0.000047803 0.000038003 -0.000024706 0.000015557 -0.000057035 0.000018304 0.000024493 -0.000017355 0.000018133 0.000009598 -0.000007394 -0.000017051 0.000014785 0.000014738 -0.000009069 -0.000006368 0.000003055 0.000004579 -0.000002992 0.000004373 -0.000007776 0.000001283 -0.000016502 0.000011465 -0.000003718 -0.000002710 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; 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/ CONF98 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 46 676.9332888824 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) -0.0210376355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434781 0.000000 1.447528 2.316037 0.000000 1.402497 2.311004 2.300195 0.000000 1.437791 2.324957 2.384797 2.374693 0.000000 2.534505 2.865435 3.010314 3.781375 1.539802 0.000000 3.901571 4.171335 3.154247 3.663145 5.259365 6.084502 0.000000 2.844251 1.874005 3.236169 3.033774 4.085525 4.698416 3.388649 0.000000 5.399466 5.699170 4.805474 6.702186 4.882256 3.661564 7.466649 7.076229 0.000000 2.980188 1.949382 3.253444 4.176573 3.340517 2.863829 5.235345 2.935222 4.752790 0.000000 3.445037 3.521008 2.637818 3.536243 4.798960 5.442319 0.971622 2.798763 6.743666 4.355510 0.000000 2.642863 2.987293 1.666572 2.917719 3.918468 4.565633 1.587215 2.838354 5.953100 3.894718 0.991922 0.000000 3.416927 3.478917 3.706413 4.731628 2.559283 1.024301 6.726275 5.224482 3.068332 2.857527 5.996284 5.163030 0.000000 3.905870 4.164829 3.854581 5.225790 3.091454 1.663543 6.892801 5.835223 2.113868 3.485557 6.175945 5.308767 1.016656 0.000000 3.350025 3.039319 2.967880 3.399414 4.760175 5.419752 1.687600 1.849578 7.112334 3.940535 1.092667 1.661809 5.965304 6.310696 0.000000 3.403222 3.089711 3.629207 4.773239 2.934522 1.624851 6.403283 4.655453 3.277421 1.986794 5.587258 4.860452 1.018304 1.656620 5.457761 0.000000 4.988796 5.439035 4.553845 6.245091 4.270505 3.076122 7.435702 6.978849 0.967179 4.740883 6.767231 5.896518 2.584536 1.567971 7.116790 3.078854 0.000000 5.768863 6.217393 5.446503 7.000415 4.891548 3.642293 8.379712 7.828611 1.535878 5.482705 7.721058 6.838984 3.064415 2.118056 8.051340 3.665074 0.967009 0.000000 3.587174 2.785678 3.693484 3.632040 4.919330 5.535902 2.967060 0.975529 7.615516 3.645636 2.450392 2.830606 6.036519 6.567067 1.362633 5.428449 7.597604 8.486368 0.000000 4.046608 3.344265 4.312681 3.764936 5.381732 6.173857 3.216351 1.554055 8.481848 4.452777 2.973166 3.421723 6.754006 7.333914 1.932823 6.203907 8.406621 9.283292 0.967989 0.000000 3.706051 2.856915 3.830527 4.997652 3.806748 2.930876 5.973817 3.880131 4.183211 0.972015 5.061258 4.569418 2.579896 3.095874 4.750488 1.570106 4.275503 4.950142 4.531458 5.373209 0.000000 4.395435 3.370096 4.700546 5.611648 4.429132 3.537469 6.712695 4.256219 4.862293 1.543118 5.800543 5.383812 3.102674 3.723837 5.357354 2.131383 4.958525 5.522904 4.918899 5.701378 0.966646 0.000000 2.013214 3.184984 2.675392 2.583550 0.965452 2.095391 5.500549 4.828106 5.036579 4.248389 5.167400 4.238422 3.084837 3.397554 5.280602 3.651199 4.322038 4.880401 5.598231 6.007175 4.662558 5.325792 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:-.4876,-.9512,-.5069;-.7586,.3569,-1.0305;-.4378,-.8265,.9344;-1.5571,-1.8018,-.8226;.7719,-1.3931,-1.0412;1.9792,-.4627,-.8228;-3.3497,-.5413,2.1128;-2.4522,1.095,-.7157;4.0406,.5214,2.0389;.3698,1.8996,-.6471;-2.6911,.1422,1.905;-1.8421,-.3144,1.6713;2.7039,.2524,-.7099;3.2273,.0661,.1416;-2.9942,.6796,1.0032;2.2018,1.132,-.6045;4.0495,-.2391,1.4414;4.9827,-.3882,1.2363;-3.2029,1.3664,-.155;-4.0016,1.0532,-.6034;1.2126,2.3414,-.449;1.3296,2.9995,-1.1473;.9772,-2.3027,-.7909; 1.1190761 0.4788527 0.4488885 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= 2.50D-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= 307 306 306 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016031552284 -784.016031552 1 7.814002925769e+02 -3.199729946769e+03 9.573896347872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT56.600S Wed Jun 28 15:55:07 2023 -24.66031 -24.65749 -24.64647 -19.20716 -19.18209 -19.16700 -19.15316 -19.14851 -19.13200 -6.86596 -1.20928 -1.16861 -1.16165 -1.10703 -1.08691 -1.05357 -1.03971 -1.03423 -1.01839 -0.60719 -0.59511 -0.58710 -0.58464 -0.57627 -0.56493 -0.55268 -0.55239 -0.53567 -0.50960 -0.50653 -0.45293 -0.44927 -0.43795 -0.43003 -0.42639 -0.41862 -0.41798 -0.40538 -0.40133 -0.39420 -0.38084 -0.37209 -0.36243 -0.35180 -0.34535 -0.33347 -0.01005 0.01077 0.02077 0.02731 0.04937 0.07067 0.07842 0.09027 0.10655 0.11129 0.11879 0.12716 0.12753 0.13820 0.14165 0.14498 0.15593 0.16369 0.16629 0.17132 0.17801 0.17983 0.18909 0.20014 0.20472 0.20897 0.21636 0.22177 0.23064 0.23296 0.23864 0.24566 0.25750 0.26003 0.26163 0.27234 0.27342 0.27910 0.28633 0.29233 0.31086 0.31615 0.32182 0.33354 0.33746 0.34658 0.35064 0.37095 0.38333 0.39032 0.40867 0.42350 0.45275 0.46585 0.47307 0.47872 0.48862 0.49115 0.49847 0.50749 0.51376 0.51493 0.52566 0.53237 0.54681 0.54839 0.56812 0.60159 0.61275 0.63463 0.64372 0.65805 0.67222 0.74676 0.87848 0.91729 0.92934 0.93438 0.94368 0.95181 0.96545 0.97719 0.99223 1.00031 1.01050 1.01465 1.03001 1.03615 1.05100 1.06316 1.07556 1.09630 1.10291 1.14317 1.15569 1.19013 1.20072 1.23092 1.24404 1.25967 1.28675 1.30603 1.31240 1.32858 1.33655 1.35271 1.36077 1.36232 1.37417 1.39433 1.41240 1.42080 1.42952 1.43247 1.44326 1.45563 1.46064 1.47230 1.48542 1.49327 1.53287 1.56673 1.57910 1.58559 1.59978 1.61063 1.64751 1.65056 1.68815 1.71853 1.74254 1.75604 1.77965 1.81812 1.83770 1.87619 1.91577 1.91899 1.96300 1.97839 1.98606 2.00656 2.03829 2.05657 2.06743 2.09639 2.15841 2.16880 2.17897 2.20127 2.24051 2.26512 2.28174 2.36942 2.37642 2.39445 2.49605 2.55271 2.56422 2.59979 2.60143 2.63702 2.64292 2.66990 2.67798 2.71146 2.75702 2.78202 2.80733 2.81962 3.09413 3.10150 3.10501 3.11904 3.13261 3.16273 3.19539 3.19933 3.21065 3.24332 3.25781 3.26650 3.28462 3.29310 3.31659 3.32876 3.47045 3.49419 3.51261 3.63719 3.66325 3.69855 3.75990 3.76885 3.79692 3.79980 3.81538 3.82827 3.83202 3.84685 3.85088 3.86567 3.86943 3.87364 3.88899 3.90874 3.91619 3.95161 3.96974 4.08123 4.20104 4.22185 4.35060 4.64087 4.64979 4.94370 4.95619 4.96510 5.02247 5.10353 5.10905 5.27793 5.32072 5.35989 5.37278 5.53650 5.58082 5.58388 5.60236 5.61339 5.71041 5.74167 5.78142 6.29297 6.32099 6.37549 6.41863 6.43516 6.51238 6.58445 6.60301 6.61516 14.52834 49.82159 49.83683 49.86530 49.86820 49.89079 49.94224 66.82042 66.84005 66.84089 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 0.968719 -0.487104 -0.454494 -0.413021 -0.779462 0.533185 0.373754 0.352106 0.336974 0.351512 -0.501031 0.380796 -0.727600 0.556437 0.568083 0.507123 -0.649398 0.343227 -0.617695 0.346150 -0.665008 0.340837 0.335913 1.00000 0.8050 3.1745 3.4471 4.7547 18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644 47.4066 -23.7365 -23.6701 3.0551 -0.3165 -9.2644 41.6383 8.9633 23.8911 28.7540 13.5706 79.5888 -7.9957 12.7755 -18.1301 23.8351 -281.5924 -496.2656 -413.7105 24.0530 201.0657 25.2893 -65.3458 5.4345 -26.6102 -403.7961 -222.0795 -148.5652 -27.6794 -36.9001 55.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF98 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160316 RMSD=1.338e-09 Dipole=0.1111613,1.138105,1.4804513 Quadrupole=19.8351986,0.3809185,-20.2161171,-22.3520439,2.454507,-8.8075806 PG=C01 [X(B1F3H13O6)] 0 0.347438577 -0.5834642367 -1.0613820888 0 -0.0717000718 -1.3158110523 0.09904406 0 1.0295084885 0.6023239164 -0.588069338 0 1.2780140543 -1.3513188053 -1.7765223199 0 -0.8242341209 -0.2479370567 -1.8241722982 0 -1.9389089977 0.5101454767 -1.0799945007 0 3.9124939357 -0.1339000909 0.4586597718 0 1.2519520954 -2.1118295801 1.1602662303 0 -2.3679240772 3.8983997171 0.2401293221 0 -1.205871292 -0.5397707104 1.481616104 0 3.0840787407 -0.0065416875 0.9501456025 0 2.4046297431 0.3408286907 0.3164322989 0 -2.6608473734 0.9322787719 -0.488555114 0 -2.5833985469 1.9447775163 -0.5379258495 0 2.7056291184 -0.9751417875 1.2855715912 0 -2.4451520835 0.6292327895 0.4593808966 0 -2.4781087773 3.5060683925 -0.6370089292 0 -3.2954296257 3.8890419067 -0.984030586 0 2.0752917305 -2.115804171 1.6834809236 0 2.569365434 -2.8995691463 1.4031126956 0 -1.9025098418 0.0507740412 1.8144293067 0 -2.5455964103 -0.5267372354 2.247239826 0 -0.606049163 0.1784496009 -2.6624373348 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; 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/ CONF98 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 46 676.9332888824 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) -0.0210376355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434781 0.000000 1.447528 2.316037 0.000000 1.402497 2.311004 2.300195 0.000000 1.437791 2.324957 2.384797 2.374693 0.000000 2.534505 2.865435 3.010314 3.781375 1.539802 0.000000 3.901571 4.171335 3.154247 3.663145 5.259365 6.084502 0.000000 2.844251 1.874005 3.236169 3.033774 4.085525 4.698416 3.388649 0.000000 5.399466 5.699170 4.805474 6.702186 4.882256 3.661564 7.466649 7.076229 0.000000 2.980188 1.949382 3.253444 4.176573 3.340517 2.863829 5.235345 2.935222 4.752790 0.000000 3.445037 3.521008 2.637818 3.536243 4.798960 5.442319 0.971622 2.798763 6.743666 4.355510 0.000000 2.642863 2.987293 1.666572 2.917719 3.918468 4.565633 1.587215 2.838354 5.953100 3.894718 0.991922 0.000000 3.416927 3.478917 3.706413 4.731628 2.559283 1.024301 6.726275 5.224482 3.068332 2.857527 5.996284 5.163030 0.000000 3.905870 4.164829 3.854581 5.225790 3.091454 1.663543 6.892801 5.835223 2.113868 3.485557 6.175945 5.308767 1.016656 0.000000 3.350025 3.039319 2.967880 3.399414 4.760175 5.419752 1.687600 1.849578 7.112334 3.940535 1.092667 1.661809 5.965304 6.310696 0.000000 3.403222 3.089711 3.629207 4.773239 2.934522 1.624851 6.403283 4.655453 3.277421 1.986794 5.587258 4.860452 1.018304 1.656620 5.457761 0.000000 4.988796 5.439035 4.553845 6.245091 4.270505 3.076122 7.435702 6.978849 0.967179 4.740883 6.767231 5.896518 2.584536 1.567971 7.116790 3.078854 0.000000 5.768863 6.217393 5.446503 7.000415 4.891548 3.642293 8.379712 7.828611 1.535878 5.482705 7.721058 6.838984 3.064415 2.118056 8.051340 3.665074 0.967009 0.000000 3.587174 2.785678 3.693484 3.632040 4.919330 5.535902 2.967060 0.975529 7.615516 3.645636 2.450392 2.830606 6.036519 6.567067 1.362633 5.428449 7.597604 8.486368 0.000000 4.046608 3.344265 4.312681 3.764936 5.381732 6.173857 3.216351 1.554055 8.481848 4.452777 2.973166 3.421723 6.754006 7.333914 1.932823 6.203907 8.406621 9.283292 0.967989 0.000000 3.706051 2.856915 3.830527 4.997652 3.806748 2.930876 5.973817 3.880131 4.183211 0.972015 5.061258 4.569418 2.579896 3.095874 4.750488 1.570106 4.275503 4.950142 4.531458 5.373209 0.000000 4.395435 3.370096 4.700546 5.611648 4.429132 3.537469 6.712695 4.256219 4.862293 1.543118 5.800543 5.383812 3.102674 3.723837 5.357354 2.131383 4.958525 5.522904 4.918899 5.701378 0.966646 0.000000 2.013214 3.184984 2.675392 2.583550 0.965452 2.095391 5.500549 4.828106 5.036579 4.248389 5.167400 4.238422 3.084837 3.397554 5.280602 3.651199 4.322038 4.880401 5.598231 6.007175 4.662558 5.325792 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:-.4876,-.9512,-.5069;-.7586,.3569,-1.0305;-.4378,-.8265,.9344;-1.5571,-1.8018,-.8226;.7719,-1.3931,-1.0412;1.9792,-.4627,-.8228;-3.3497,-.5413,2.1128;-2.4522,1.095,-.7157;4.0406,.5214,2.0389;.3698,1.8996,-.6471;-2.6911,.1422,1.905;-1.8421,-.3144,1.6713;2.7039,.2524,-.7099;3.2273,.0661,.1416;-2.9942,.6796,1.0032;2.2018,1.132,-.6045;4.0495,-.2391,1.4414;4.9827,-.3882,1.2363;-3.2029,1.3664,-.155;-4.0016,1.0532,-.6034;1.2126,2.3414,-.449;1.3296,2.9995,-1.1473;.9772,-2.3027,-.7909; 1.1190761 0.4788527 0.4488885 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= 2.50D-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= 307 306 306 307 307 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.016031552284 -784.016031552 1 7.814002925769e+02 -3.199729946769e+03 9.573896347872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT821.400S Wed Jun 28 15:57:04 2023 -24.66031 -24.65749 -24.64647 -19.20716 -19.18209 -19.16700 -19.15316 -19.14851 -19.13200 -6.86596 -1.20928 -1.16861 -1.16165 -1.10703 -1.08691 -1.05357 -1.03971 -1.03423 -1.01839 -0.60719 -0.59511 -0.58710 -0.58464 -0.57627 -0.56493 -0.55268 -0.55239 -0.53567 -0.50960 -0.50653 -0.45293 -0.44927 -0.43795 -0.43003 -0.42639 -0.41862 -0.41798 -0.40538 -0.40133 -0.39420 -0.38084 -0.37209 -0.36243 -0.35180 -0.34535 -0.33347 -0.01005 0.01077 0.02077 0.02731 0.04937 0.07067 0.07842 0.09027 0.10655 0.11129 0.11879 0.12716 0.12753 0.13820 0.14165 0.14498 0.15593 0.16369 0.16629 0.17132 0.17801 0.17983 0.18909 0.20014 0.20472 0.20897 0.21636 0.22177 0.23064 0.23296 0.23864 0.24566 0.25750 0.26003 0.26163 0.27234 0.27342 0.27910 0.28633 0.29233 0.31086 0.31615 0.32182 0.33354 0.33746 0.34658 0.35064 0.37095 0.38333 0.39032 0.40867 0.42350 0.45275 0.46585 0.47307 0.47872 0.48862 0.49115 0.49847 0.50749 0.51376 0.51493 0.52566 0.53237 0.54681 0.54839 0.56812 0.60159 0.61275 0.63463 0.64372 0.65805 0.67222 0.74676 0.87848 0.91729 0.92934 0.93438 0.94368 0.95181 0.96545 0.97719 0.99223 1.00031 1.01050 1.01465 1.03001 1.03615 1.05100 1.06316 1.07556 1.09630 1.10291 1.14317 1.15569 1.19013 1.20072 1.23092 1.24404 1.25967 1.28675 1.30603 1.31240 1.32858 1.33655 1.35271 1.36077 1.36232 1.37417 1.39433 1.41240 1.42080 1.42952 1.43247 1.44326 1.45563 1.46064 1.47230 1.48542 1.49327 1.53287 1.56673 1.57910 1.58559 1.59978 1.61063 1.64751 1.65056 1.68815 1.71853 1.74254 1.75604 1.77965 1.81812 1.83770 1.87619 1.91577 1.91899 1.96300 1.97839 1.98606 2.00656 2.03829 2.05657 2.06743 2.09639 2.15841 2.16880 2.17897 2.20127 2.24051 2.26512 2.28174 2.36942 2.37642 2.39445 2.49605 2.55271 2.56422 2.59979 2.60143 2.63702 2.64292 2.66990 2.67798 2.71146 2.75702 2.78202 2.80733 2.81962 3.09413 3.10150 3.10501 3.11904 3.13261 3.16273 3.19539 3.19933 3.21065 3.24332 3.25781 3.26650 3.28462 3.29310 3.31659 3.32876 3.47045 3.49419 3.51261 3.63719 3.66325 3.69855 3.75990 3.76885 3.79692 3.79980 3.81538 3.82827 3.83202 3.84685 3.85088 3.86567 3.86943 3.87364 3.88899 3.90874 3.91619 3.95161 3.96974 4.08123 4.20104 4.22185 4.35060 4.64087 4.64979 4.94370 4.95619 4.96510 5.02247 5.10353 5.10905 5.27793 5.32072 5.35989 5.37278 5.53650 5.58082 5.58388 5.60236 5.61339 5.71041 5.74167 5.78142 6.29297 6.32099 6.37549 6.41863 6.43516 6.51238 6.58445 6.60301 6.61516 14.52834 49.82159 49.83683 49.86530 49.86820 49.89079 49.94224 66.82042 66.84005 66.84089 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 0.968719 -0.487104 -0.454494 -0.413021 -0.779462 0.533185 0.373754 0.352106 0.336974 0.351512 -0.501031 0.380796 -0.727600 0.556437 0.568083 0.507123 -0.649398 0.343227 -0.617695 0.346150 -0.665008 0.340837 0.335913 1.00000 0.8050 3.1745 3.4471 4.7547 18.5771 -52.5659 -52.4996 3.0551 -0.3165 -9.2644 47.4066 -23.7365 -23.6701 3.0551 -0.3165 -9.2644 41.6383 8.9633 23.8911 28.7540 13.5706 79.5888 -7.9957 12.7755 -18.1301 23.8351 -281.5924 -496.2656 -413.7105 24.0530 201.0657 25.2893 -65.3458 5.4345 -26.6102 -403.7961 -222.0795 -148.5652 -27.6794 -36.9001 55.9821 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF98 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0160316 RMSD=1.338e-09 Dipole=0.1111613,1.138105,1.4804513 Quadrupole=19.8351986,0.3809185,-20.2161171,-22.3520439,2.454507,-8.8075806 PG=C01 [X(B1F3H13O6)] 0 0.347438577 -0.5834642367 -1.0613820888 0 -0.0717000718 -1.3158110523 0.09904406 0 1.0295084885 0.6023239164 -0.588069338 0 1.2780140543 -1.3513188053 -1.7765223199 0 -0.8242341209 -0.2479370567 -1.8241722982 0 -1.9389089977 0.5101454767 -1.0799945007 0 3.9124939357 -0.1339000909 0.4586597718 0 1.2519520954 -2.1118295801 1.1602662303 0 -2.3679240772 3.8983997171 0.2401293221 0 -1.205871292 -0.5397707104 1.481616104 0 3.0840787407 -0.0065416875 0.9501456025 0 2.4046297431 0.3408286907 0.3164322989 0 -2.6608473734 0.9322787719 -0.488555114 0 -2.5833985469 1.9447775163 -0.5379258495 0 2.7056291184 -0.9751417875 1.2855715912 0 -2.4451520835 0.6292327895 0.4593808966 0 -2.4781087773 3.5060683925 -0.6370089292 0 -3.2954296257 3.8890419067 -0.984030586 0 2.0752917305 -2.115804171 1.6834809236 0 2.569365434 -2.8995691463 1.4031126956 0 -1.9025098418 0.0507740412 1.8144293067 0 -2.5455964103 -0.5267372354 2.247239826 0 -0.606049163 0.1784496009 -2.6624373348 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:.3474,-.5835,-1.0614;-.0717,-1.3158,.099;1.0295,.6023,-.5881;1.278,-1.3513,-1.7765;-.8242,-.2479,-1.8242;-1.9389,.5101,-1.08;3.9125,-.1339,.4587;1.252,-2.1118,1.1603;-2.3679,3.8984,.2401;-1.2059,-.5398,1.4816;3.0841,-.0065,.9501;2.4046,.3408,.3164;-2.6608,.9323,-.4886;-2.5834,1.9448,-.5379;2.7056,-.9751,1.2856;-2.4452,.6292,.4594;-2.4781,3.5061,-.637;-3.2954,3.889,-.984;2.0753,-2.1158,1.6835;2.5694,-2.8996,1.4031;-1.9025,.0508,1.8144;-2.5456,-.5267,2.2472;-.606,.1784,-2.6624; 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/ CONF98 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 46 676.9332888824 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) -0.0210376355 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.434781 0.000000 1.447528 2.316037 0.000000 1.402497 2.311004 2.300195 0.000000 1.437791 2.324957 2.384797 2.374693 0.000000 2.534505 2.865435 3.010314 3.781375 1.539802 0.000000 3.901571 4.171335 3.154247 3.663145 5.259365 6.084502 0.000000 2.844251 1.874005 3.236169 3.033774 4.085525 4.698416 3.388649 0.000000 5.399466 5.699170 4.805474 6.702186 4.882256 3.661564 7.466649 7.076229 0.000000 2.980188 1.949382 3.253444 4.176573 3.340517 2.863829 5.235345 2.935222 4.752790 0.000000 3.445037 3.521008 2.637818 3.536243 4.798960 5.442319 0.971622 2.798763 6.743666 4.355510 0.000000 2.642863 2.987293 1.666572 2.917719 3.918468 4.565633 1.587215 2.838354 5.953100 3.894718 0.991922 0.000000 3.416927 3.478917 3.706413 4.731628 2.559283 1.024301 6.726275 5.224482 3.068332 2.857527 5.996284 5.163030 0.000000 3.905870 4.164829 3.854581 5.225790 3.091454 1.663543 6.892801 5.835223 2.113868 3.485557 6.175945 5.308767 1.016656 0.000000 3.350025 3.039319 2.967880 3.399414 4.760175 5.419752 1.687600 1.849578 7.112334 3.940535 1.092667 1.661809 5.965304 6.310696 0.000000 3.403222 3.089711 3.629207 4.773239 2.934522 1.624851 6.403283 4.655453 3.277421 1.986794 5.587258 4.860452 1.018304 1.656620 5.457761 0.000000 4.988796 5.439035 4.553845 6.245091 4.270505 3.076122 7.435702 6.978849 0.967179 4.740883 6.767231 5.896518 2.584536 1.567971 7.116790 3.078854 0.000000 5.768863 6.217393 5.446503 7.000415 4.891548 3.642293 8.379712 7.828611 1.535878 5.482705 7.721058 6.838984 3.064415 2.118056 8.051340 3.665074 0.967009 0.000000 3.587174 2.785678 3.693484 3.632040 4.919330 5.535902 2.967060 0.975529 7.615516 3.645636 2.450392 2.830606 6.036519 6.567067 1.362633 5.428449 7.597604 8.486368 0.000000 4.046608 3.344265 4.312681 3.764936 5.381732 6.173857 3.216351 1.554055 8.481848 4.452777 2.973166 3.421723 6.754006 7.333914 1.932823 6.203907 8.406621 9.283292 0.967989 0.000000 3.706051 2.856915 3.830527 4.997652 3.806748 2.930876 5.973817 3.880131 4.183211 0.972015 5.061258 4.569418 2.579896 3.095874 4.750488 1.570106 4.275503 4.950142 4.531458 5.373209 0.000000 4.395435 3.370096 4.700546 5.611648 4.429132 3.537469 6.712695 4.256219 4.862293 1.543118 5.800543 5.383812 3.102674 3.723837 5.357354 2.131383 4.958525 5.522904 4.918899 5.701378 0.966646 0.000000 2.013214 3.184984 2.675392 2.583550 0.965452 2.095391 5.500549 4.828106 5.036579 4.248389 5.167400 4.238422 3.084837 3.397554 5.280602 3.651199 4.322038 4.880401 5.598231 6.007175 4.662558 5.325792 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:-.4876,-.9512,-.5069;-.7586,.3569,-1.0305;-.4378,-.8265,.9344;-1.5571,-1.8018,-.8226;.7719,-1.3931,-1.0412;1.9792,-.4627,-.8228;-3.3497,-.5413,2.1128;-2.4522,1.095,-.7157;4.0406,.5214,2.0389;.3698,1.8996,-.6471;-2.6911,.1422,1.905;-1.8421,-.3144,1.6713;2.7039,.2524,-.7099;3.2273,.0661,.1416;-2.9942,.6796,1.0032;2.2018,1.132,-.6045;4.0495,-.2391,1.4414;4.9827,-.3882,1.2363;-3.2029,1.3664,-.155;-4.0016,1.0532,-.6034;1.2126,2.3414,-.449;1.3296,2.9995,-1.1473;.9772,-2.3027,-.7909; 1.1190761 0.4788527 0.4488885 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= 5.85D-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= 553 553 553 553 553 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020995005336 -784.054231466902 -0.033236461566 -784.054379605820 -0.000148138918 -784.054529130196 -0.000149524376 -784.054536466988 -0.000007336792 -784.054537249526 -0.000000782538 -784.054537267561 -0.000000018035 -784.054537274535 -0.000000006974 -784.054537274607 -0.000000000073 -784.054537275 9 7.812887331056e+02 -3.199909174330e+03 9.576419160967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT993.600S Wed Jun 28 15:59:09 2023 -24.65848 -24.65566 -24.64444 -19.20650 -19.18155 -19.16672 -19.15282 -19.14830 -19.13028 -6.85594 -1.20562 -1.16585 -1.15851 -1.10576 -1.08588 -1.05236 -1.03864 -1.03306 -1.01582 -0.60545 -0.59341 -0.58584 -0.58238 -0.57506 -0.56340 -0.55143 -0.55110 -0.53264 -0.50665 -0.50359 -0.45225 -0.44875 -0.43752 -0.42886 -0.42580 -0.41849 -0.41717 -0.40505 -0.40055 -0.39389 -0.38004 -0.37104 -0.36258 -0.35203 -0.34558 -0.33293 -0.01091 0.01031 0.01991 0.02647 0.04789 0.06883 0.07659 0.08767 0.10438 0.10836 0.11615 0.12411 0.12514 0.13299 0.13906 0.14148 0.15367 0.16198 0.16365 0.16688 0.17536 0.17643 0.18379 0.19618 0.20207 0.20593 0.20954 0.21366 0.22268 0.22703 0.23459 0.24144 0.24699 0.25154 0.25710 0.26226 0.26584 0.27534 0.27928 0.28526 0.29783 0.30084 0.30981 0.32060 0.32460 0.33845 0.34048 0.35498 0.35967 0.36926 0.38531 0.39892 0.41606 0.42589 0.42950 0.43709 0.45730 0.46793 0.47191 0.47962 0.48740 0.49201 0.49516 0.50013 0.51129 0.52210 0.52716 0.53634 0.53980 0.55857 0.57140 0.58638 0.59694 0.60988 0.62379 0.62540 0.63371 0.64690 0.65702 0.66614 0.67582 0.69171 0.70295 0.70447 0.72190 0.74342 0.76578 0.78413 0.79170 0.79929 0.80369 0.80883 0.81998 0.82981 0.83296 0.84537 0.86911 0.87480 0.89092 0.90321 0.91328 0.92020 0.92660 0.93486 0.94504 0.97375 0.98185 0.98758 0.99380 1.00092 1.01250 1.01546 1.02746 1.03373 1.04193 1.04875 1.06173 1.08127 1.08686 1.09787 1.11100 1.11180 1.12669 1.13047 1.13584 1.15515 1.16489 1.16839 1.17834 1.18638 1.19935 1.21563 1.22124 1.22931 1.24708 1.25250 1.26122 1.26567 1.28445 1.30367 1.30906 1.31833 1.32477 1.33956 1.34440 1.34498 1.36002 1.37249 1.37628 1.38676 1.40556 1.40768 1.42159 1.42930 1.44099 1.45580 1.46586 1.47490 1.48200 1.49730 1.51629 1.52443 1.52475 1.54967 1.55582 1.56251 1.58377 1.58811 1.61393 1.62565 1.63991 1.64340 1.65167 1.65414 1.67369 1.68375 1.69923 1.71127 1.73681 1.74851 1.76684 1.80472 1.81366 1.82958 1.84439 1.86017 1.88143 1.91592 1.96478 1.97764 1.99125 2.01071 2.04609 2.07456 2.15609 2.18653 2.20479 2.23140 2.25263 2.26815 2.29168 2.29631 2.39424 2.45993 2.51277 2.52592 2.56452 2.65670 2.67103 2.67865 2.71827 2.73800 2.74652 2.76627 2.77571 2.78200 2.79531 2.81223 2.85591 2.88004 2.91565 2.95070 2.97108 3.01394 3.01727 3.11587 3.13042 3.14302 3.15765 3.18336 3.18927 3.20362 3.21921 3.28119 3.29049 3.29870 3.30445 3.31757 3.33037 3.34685 3.37480 3.38615 3.39618 3.41241 3.42814 3.43625 3.46309 3.46659 3.47750 3.48386 3.48964 3.51326 3.55352 3.56651 3.60324 3.65779 3.69217 3.71729 3.73110 3.75161 3.89410 3.91607 3.91693 3.97281 3.99720 4.00875 4.01473 4.03056 4.03745 4.08569 4.09273 4.10831 4.12076 4.13690 4.20021 4.21969 4.24213 4.28595 4.30226 4.30816 4.33024 4.37157 4.39942 4.45508 4.54987 4.59289 4.60007 4.63848 4.65715 4.66015 4.67231 4.68418 4.69601 4.73336 4.74139 4.74579 4.74948 4.78124 4.80670 4.81219 4.84802 4.85817 4.86879 4.88408 4.89106 4.91344 4.92873 4.95449 4.97004 4.99323 5.00457 5.01940 5.04915 5.05958 5.07763 5.09404 5.09546 5.12061 5.13239 5.14389 5.15004 5.15783 5.17532 5.19934 5.21805 5.25150 5.26826 5.27295 5.28268 5.28775 5.30064 5.31763 5.35149 5.35913 5.39173 5.40566 5.40877 5.43558 5.44130 5.46537 5.48098 5.52839 5.53930 5.56240 5.57802 5.58282 5.59767 5.61134 5.62352 5.63959 5.66519 5.68736 5.70753 5.71664 5.73761 5.73869 5.76960 5.83021 5.85358 5.87861 5.91122 5.96191 6.16052 6.40183 6.43868 6.47157 6.51369 6.56669 6.59449 6.64513 6.64848 6.65508 6.66348 6.67018 6.69048 6.70659 6.72017 6.75096 6.77094 6.77695 6.79231 6.85405 6.86649 6.88647 6.93570 6.94493 6.96253 6.97224 6.99138 6.99566 7.01036 7.02813 7.06532 7.07233 7.09800 7.13080 7.15587 7.20357 7.30174 7.35741 7.37835 7.43793 7.45894 7.65125 8.03174 8.06896 14.33946 14.35740 14.36426 14.36889 14.38087 14.38537 14.38673 14.39123 14.40681 14.41341 14.42255 14.42814 14.43845 14.45510 14.45871 14.47924 14.49599 14.54572 14.64201 14.64491 14.66202 14.67278 14.79768 14.86238 14.88607 14.94719 14.97502 15.02320 15.04923 15.05563 16.02749 19.33660 19.34176 19.34629 19.37120 19.38899 19.40286 19.41966 19.43096 19.45985 19.50504 19.54062 19.55197 19.56740 19.63809 19.63829 49.92853 49.95602 49.98799 50.02884 50.03552 50.16841 66.97536 67.05138 67.06433 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 1.294054 -0.503163 -0.505505 -0.462253 -1.032721 0.657386 0.315017 0.391124 0.307353 0.407346 -0.559353 0.432002 -0.892525 0.644034 0.716807 0.614935 -0.637249 0.313171 -0.674436 0.301680 -0.733728 0.303963 0.302061 1.00000 0.8328 3.2844 3.5500 4.9075 18.3309 -52.0669 -51.9488 2.5232 -0.6665 -9.0061 46.8925 -23.5053 -23.3872 2.5232 -0.6665 -9.0061 39.7680 9.9174 24.2449 28.2032 14.0995 78.8273 -8.3393 12.6794 -17.2503 22.9025 -295.7612 -493.5924 -410.9015 16.5854 191.8709 24.1293 -63.7260 2.2152 -25.4540 -398.9261 -221.5041 -148.1441 -27.6096 -36.4289 54.4826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF98 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0545373 RMSD=6.545e-09 Dipole=0.1116274,1.1722555,1.5301041 Quadrupole=19.6465161,0.1727019,-19.8192181,-22.0184588,2.8298087,-8.8298368 PG=C01 [X(B1F3H13O6)] 0 0.347438577 -0.5834642367 -1.0613820888 0 -0.0717000718 -1.3158110523 0.09904406 0 1.0295084885 0.6023239164 -0.588069338 0 1.2780140543 -1.3513188053 -1.7765223199 0 -0.8242341209 -0.2479370567 -1.8241722982 0 -1.9389089977 0.5101454767 -1.0799945007 0 3.9124939357 -0.1339000909 0.4586597718 0 1.2519520954 -2.1118295801 1.1602662303 0 -2.3679240772 3.8983997171 0.2401293221 0 -1.205871292 -0.5397707104 1.481616104 0 3.0840787407 -0.0065416875 0.9501456025 0 2.4046297431 0.3408286907 0.3164322989 0 -2.6608473734 0.9322787719 -0.488555114 0 -2.5833985469 1.9447775163 -0.5379258495 0 2.7056291184 -0.9751417875 1.2855715912 0 -2.4451520835 0.6292327895 0.4593808966 0 -2.4781087773 3.5060683925 -0.6370089292 0 -3.2954296257 3.8890419067 -0.984030586 0 2.0752917305 -2.115804171 1.6834809236 0 2.569365434 -2.8995691463 1.4031126956 0 -1.9025098418 0.0507740412 1.8144293067 0 -2.5455964103 -0.5267372354 2.247239826 0 -0.606049163 0.1784496009 -2.6624373348