Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF4 gas 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 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:.3044,-.2657,-.6612;.3927,-.9909,.507;-.9991,-.3913,-1.1996;.6287,1.061,-.456;1.2535,-.7959,-1.7038;-2.1783,.4482,-.5285;2.3594,-.888,-1.4303;2.609,-1.5166,1.7704;-.4232,2.7628,.372;-4.7435,-.1112,2.0745;3.5511,-1.0143,-1.0769;4.0968,-.2397,-1.2496;-2.7706,1.0669,-.0262;-2.2176,1.9131,.2283;3.6125,-1.2412,-.0993;-3.1669,.6092,.7945;-1.3355,3.0105,.568;-1.497,3.8652,.1567;3.5125,-1.5472,1.4417;3.9166,-2.3402,1.8031;-3.7896,-.003,2.0244;-3.3911,-.7414,2.4928;.9347,-1.5565,-2.2038; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141292/Gau-33639.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141292/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF4 gas 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 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3778 1.4159 1.3811 1.5062 1.5956 1.1429 0.9645 0.9929 1.2494 0.9619 0.9654 0.9613 0.9631 1.0055 1.0424 1.0199 1.4484 1.5742 1.5084 0.9622 0.9606 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 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 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.5568 111.3768 111.1752 110.9667 106.6003 107.0427 118.2834 118.1943 115.3522 112.354 114.1109 110.8628 108.7389 108.2326 111.0512 111.962 109.4781 107.4467 118.0697 112.8309 107.0238 120.1355 119.8532 107.4288 122.5601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 8 1 1 2 9 8 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.4015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2163 174.5562 172.6202 182.3841 183.1459 179.2416 180.7291 180.0338 178.3193 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 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 76.6937 -46.6986 -162.9146 -54.4406 82.5729 -173.7862 -36.7727 67.4026 -155.5839 34.2987 -85.6599 -90.3374 32.5049 132.613 -104.5447 -3.8107 122.8443 120.6134 -112.7317 -11.0477 111.4907 110.025 -127.4366 -116.4811 25.3526 121.8292 -96.3371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 659.5540390323 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= 2.18D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00051 0.00065 0.00165 0.00202 0.00258 0.00554 0.01088 0.01333 0.01532 0.01626 0.01837 0.02251 0.02309 0.02473 0.02551 0.02868 0.03209 0.03754 0.04110 0.04753 0.05186 0.06663 0.07619 0.08502 0.09681 0.10109 0.10693 0.10901 0.11352 0.11925 0.12111 0.12455 0.13208 0.14737 0.15060 0.15332 0.15861 0.16031 0.16156 0.16957 0.18055 0.20366 0.24825 0.26740 0.28532 0.39752 0.41864 0.43364 0.46116 0.46211 0.48279 0.49196 0.54468 0.54786 0.54868 0.54978 0.55169 0.55251 0.55309 0.56463 0.70717 1.52698 -6.31023145e-09 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 2.61638 2.68549 2.63466 2.85713 3.10946 2.11043 1.82472 1.86901 2.45930 1.82810 1.83742 1.82169 1.82177 1.89009 1.97147 1.91281 2.75225 3.06292 2.92529 1.82132 1.81923 1.82096 1.93268 1.94276 1.92505 1.93204 1.85067 1.87770 2.21848 2.04302 1.99007 1.95944 2.05193 1.92362 1.90894 1.88383 1.95706 1.98420 1.90981 1.89700 2.15907 1.92839 1.88562 2.23877 2.17033 1.88235 2.23029 2.87854 3.07824 2.98010 2.88459 3.19483 3.13205 3.11394 3.16198 3.13041 3.16916 1.74367 -0.41964 -2.45119 -0.75966 1.57747 -2.85297 -0.51583 1.36234 -2.58371 0.17193 -1.96759 -1.81925 0.37968 2.14155 -1.94270 0.08597 2.41170 2.30985 -1.64761 0.10208 2.35065 2.24014 -1.79447 -1.95628 1.21551 2.15709 -0.95430 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00006 0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00008 -0.00003 -0.00006 0.00001 -0.00000 0.00007 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00006 -0.00000 0.00004 -0.00003 -0.00007 -0.00000 -0.00005 -0.00002 0.00007 -0.00003 0.00000 -0.00002 -0.00005 -0.00007 -0.00006 -0.00006 -0.00007 0.00001 -0.00007 0.00003 -0.00006 0.00003 -0.00006 0.00002 -0.00001 -0.00020 -0.00014 -0.00009 -0.00003 0.00019 0.00028 0.00026 0.00034 0.00001 0.00004 0.00007 0.00009 0.00053 0.00019 0.00046 0.00012 0.00002 0.00003 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00005 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00007 0.00000 -0.00000 -0.00000 0.00001 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00002 -0.00015 0.00001 0.00001 0.00005 0.00003 0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 0.00004 0.00005 -0.00001 0.00003 -0.00002 0.00008 0.00010 0.00007 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 -0.00003 -0.00008 -0.00004 -0.00009 -0.00004 0.00012 0.00024 0.00016 0.00027 -0.00006 -0.00031 -0.00007 -0.00032 -0.00023 -0.00001 -0.00021 0.00001 0.00001 0.00004 -0.00003 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00011 0.00007 0.00006 0.00000 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00004 0.00015 -0.00003 -0.00006 0.00001 0.00001 0.00011 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00017 0.00001 0.00002 0.00011 0.00003 0.00005 -0.00008 -0.00008 -0.00004 -0.00007 -0.00007 0.00006 0.00001 0.00005 -0.00003 -0.00002 -0.00008 0.00002 0.00005 0.00001 -0.00001 -0.00009 0.00002 -0.00006 0.00001 -0.00007 -0.00005 -0.00004 -0.00029 -0.00018 -0.00018 -0.00007 0.00032 0.00052 0.00042 0.00062 -0.00004 -0.00027 -0.00000 -0.00023 0.00030 0.00018 0.00025 0.00013 2.61639 2.68553 2.63464 2.85707 3.10945 2.11043 1.82473 1.86901 2.45928 1.82810 1.83742 1.82168 1.82177 1.89008 1.97151 1.91280 2.75214 3.06299 2.92536 1.82132 1.81923 1.82095 1.93265 1.94276 1.92506 1.93203 1.85066 1.87774 2.21862 2.04299 1.99001 1.95945 2.05194 1.92373 1.90895 1.88385 1.95710 1.98419 1.90980 1.89699 2.15889 1.92840 1.88564 2.23889 2.17036 1.88240 2.23021 2.87846 3.07820 2.98003 2.88451 3.19490 3.13205 3.11399 3.16195 3.13038 3.16907 1.74369 -0.41959 -2.45118 -0.75967 1.57738 -2.85294 -0.51589 1.36236 -2.58378 0.17188 -1.96762 -1.81954 0.37950 2.14137 -1.94277 0.08629 2.41222 2.31026 -1.64699 0.10203 2.35038 2.24014 -1.79469 -1.95598 1.21569 2.15734 -0.95417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000864 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014136e-09 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 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3845 1.4211 1.3942 1.5119 1.6455 1.1168 0.9656 0.989 1.3014 0.9674 0.9723 0.964 0.964 1.0002 1.0433 1.0122 1.4564 1.6208 1.548 0.9638 0.9627 0.9636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 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 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.7342 111.3118 110.2973 110.6977 106.0356 107.5844 127.1094 117.0564 114.0228 112.2676 117.5667 110.2151 109.3743 107.9357 112.1314 113.6864 109.4242 108.6902 123.7053 110.4889 108.038 128.2723 124.3508 107.8509 127.7862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 9 8 1 1 2 9 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.9284 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3702 170.7471 165.2747 183.0503 179.453 178.4157 181.168 179.3591 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 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 99.905 -24.0436 -140.4428 -43.5253 90.3825 -163.463 -29.5551 78.0565 -148.0357 9.8509 -112.7343 -104.2354 21.7542 122.702 -111.3084 4.926 138.1802 132.3445 -94.4012 5.8485 134.6825 128.3507 -102.8153 -112.0867 69.6436 123.5924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0194799460 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:.3044,-.2657,-.6612;.3927,-.9908,.507;-.9991,-.3913,-1.1996;.6287,1.061,-.456;1.2535,-.7959,-1.7037;-2.1783,.4482,-.5285;2.3594,-.888,-1.4303;2.6091,-1.5166,1.7704;-.4232,2.7628,.372;-4.7435,-.1112,2.0745;3.5511,-1.0143,-1.0769;4.0969,-.2397,-1.2496;-2.7706,1.0669,-.0262;-2.2176,1.9131,.2283;3.6125,-1.2412,-.0993;-3.167,.6092,.7945;-1.3355,3.0105,.568;-1.497,3.8652,.1567;3.5125,-1.5472,1.4417;3.9166,-2.3402,1.8031;-3.7896,-.003,2.0244;-3.3911,-.7414,2.4928;.9347,-1.5565,-2.2038; 0.000000 1.377832 0.000000 1.415884 2.282369 0.000000 1.381140 2.278868 2.304725 0.000000 1.506190 2.380398 2.343474 2.322830 0.000000 2.586780 3.123069 1.595557 2.874040 3.834894 0.000000 2.280683 2.762505 3.402816 2.782694 1.142917 4.815555 0.000000 3.576140 2.604711 4.806845 3.939910 3.798220 5.662535 3.271372 0.000000 3.281543 3.843637 3.570617 2.165103 4.447885 3.041127 4.931396 5.428005 0.000000 5.743661 5.441670 4.981848 6.052907 7.120922 3.697079 7.958508 7.491844 5.461107 0.000000 3.357654 3.533322 4.594245 3.637706 2.391568 5.938501 1.249401 3.040836 5.670958 8.918899 0.000000 3.837886 4.167769 5.098430 3.788167 2.932636 6.353846 1.863252 3.600593 5.663494 9.445532 0.963113 0.000000 3.411011 3.811250 2.577101 3.426334 4.741031 0.992890 5.666553 6.232443 2.923144 3.113435 6.737873 7.096904 0.000000 3.449492 3.914646 2.972171 3.048809 4.808283 1.649304 5.616534 6.118615 1.990547 3.726523 6.599259 6.833064 1.042448 0.000000 3.494416 3.285922 4.816639 3.785643 2.887508 6.047520 1.861930 2.139727 5.704469 8.707782 1.005484 1.600248 6.788031 6.636804 0.000000 3.864593 3.913362 3.110786 4.021745 5.268360 1.659339 6.142606 6.231695 3.513462 2.154783 7.160286 7.593543 1.019859 1.709394 7.084097 0.000000 3.864428 4.359040 3.848321 2.950706 5.133418 2.911703 5.730895 6.123715 0.965427 4.861034 6.540838 6.586176 2.488017 1.448353 6.557825 3.028486 0.000000 4.580270 5.222582 4.495029 3.571739 5.722979 3.551017 6.323236 6.959028 1.553983 5.479960 7.128417 7.079529 3.079934 2.082068 7.228333 3.714416 0.962184 0.000000 4.044270 3.303928 5.354138 4.326708 3.944775 6.344182 3.164259 0.961865 5.933767 8.403808 2.574624 3.048593 6.961740 6.802915 1.574228 7.048702 6.711082 7.486026 0.000000 4.839898 3.989787 6.081031 5.242392 4.666423 7.096486 3.871592 1.545660 6.849994 8.946488 3.191614 3.709955 7.724909 7.628835 2.217993 7.739103 7.598683 8.397943 0.960644 0.000000 4.903334 4.557449 4.281585 5.177395 6.321419 3.052349 7.108314 6.580150 4.659682 0.961341 8.032821 8.542323 2.527487 3.060855 7.799664 1.508400 4.150306 4.869013 7.486301 8.055885 0.000000 4.881749 4.280582 4.413447 5.301216 6.259910 3.466148 6.962814 6.093036 5.058250 1.549526 7.810990 8.386140 3.162402 3.681294 7.484656 2.181499 4.691220 5.501465 7.029526 7.512322 0.960965 0.000000 2.107844 2.821749 2.470965 3.162339 0.964525 4.064065 1.753595 4.312685 5.209099 7.254953 2.899940 3.555835 5.035227 5.281122 3.420436 5.523002 5.804678 6.393806 4.464847 5.055880 6.527634 6.437029 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:-.4465,-.3248,-.5345;-.5832,1.0085,-.215;.6182,-.4851,-1.454;-.245,-1.0948,.5942;-1.6839,-.8513,-1.2129;2.1128,-.4112,-.9004;-2.6881,-.7181,-.6836;-2.5934,2.0297,1.0891;1.4613,-1.4944,1.8656;4.7221,2.1801,-.5195;-3.7696,-.5133,-.0926;-4.0301,-1.2202,.5075;2.9607,-.3836,-.3845;2.7914,-.8242,.545;-3.7394,.351,.4204;3.3049,.5724,-.2963;2.4217,-1.4079,1.8179;2.8001,-2.2611,2.0517;-3.4921,1.7019,1.1898;-4.0808,2.4489,1.0542;3.8731,1.9593,-.1264;3.327,2.7494,-.1582;-1.7422,-.676,-2.1596; 1.2362597 0.4011854 0.3802001 -24.79366 -24.77772 -24.77137 -19.33277 -19.30832 -19.30342 -19.30170 -19.29796 -19.28581 -6.99926 -1.34520 -1.30295 -1.29136 -1.23971 -1.21034 -1.19898 -1.19109 -1.18334 -1.16972 -0.75338 -0.74432 -0.73263 -0.72498 -0.71902 -0.71385 -0.71140 -0.69611 -0.67097 -0.64243 -0.64115 -0.60243 -0.59002 -0.56987 -0.55921 -0.55816 -0.54796 -0.53928 -0.53333 -0.52768 -0.52377 -0.50528 -0.50377 -0.49895 -0.49528 -0.48598 -0.47951 -0.13802 -0.12554 -0.10951 -0.09903 -0.08056 -0.05581 -0.05126 -0.04302 -0.03127 -0.01735 -0.01363 -0.00026 0.00323 0.00506 0.01667 0.01794 0.02933 0.03600 0.04215 0.04793 0.05165 0.06260 0.06935 0.07004 0.07387 0.07778 0.08513 0.08861 0.09397 0.09694 0.11703 0.12230 0.12755 0.14086 0.14575 0.14691 0.14732 0.15971 0.16519 0.17035 0.17993 0.19106 0.19496 0.20119 0.20986 0.21288 0.22916 0.23862 0.24093 0.26315 0.28392 0.29154 0.31015 0.31764 0.33780 0.35388 0.36227 0.36805 0.37107 0.37817 0.38156 0.39651 0.40078 0.41565 0.41849 0.42283 0.43435 0.45663 0.47920 0.48455 0.49995 0.51004 0.52913 0.62423 0.74683 0.77879 0.78535 0.78929 0.79659 0.80347 0.82071 0.83421 0.84048 0.85562 0.86167 0.86794 0.88390 0.89316 0.89386 0.90555 0.91906 0.92911 0.96480 1.04805 1.05653 1.07147 1.09007 1.09969 1.10706 1.12018 1.13237 1.15825 1.17513 1.19258 1.20442 1.21102 1.23478 1.24644 1.25164 1.25745 1.26794 1.27419 1.28668 1.30689 1.31596 1.32313 1.32985 1.33865 1.34698 1.36864 1.40189 1.41161 1.43477 1.43858 1.46371 1.46863 1.47913 1.51118 1.52937 1.57261 1.58212 1.59800 1.66451 1.71124 1.74302 1.75120 1.77982 1.82284 1.84521 1.84675 1.85387 1.87517 1.88820 1.90095 1.93929 1.95024 1.95978 1.98073 2.00053 2.07764 2.09231 2.10600 2.14949 2.17113 2.18226 2.22904 2.24237 2.32229 2.32980 2.36541 2.40103 2.42312 2.45069 2.47901 2.50241 2.57256 2.59452 2.60060 2.63578 2.70752 2.95184 2.96193 2.98874 3.00174 3.00736 3.01354 3.03223 3.06738 3.09547 3.12722 3.12817 3.14464 3.14598 3.15613 3.17410 3.20597 3.32602 3.45974 3.48160 3.52053 3.53826 3.55793 3.63619 3.64169 3.66136 3.66430 3.67764 3.68692 3.69285 3.70189 3.70808 3.71032 3.72744 3.73164 3.74395 3.78414 3.79675 3.84102 3.89583 3.96194 4.12044 4.14721 4.25763 4.51576 4.53615 4.77586 4.79840 4.80525 4.84471 4.90216 4.91164 5.11628 5.14560 5.21684 5.21977 5.35797 5.46009 5.46545 5.48126 5.55434 5.60846 5.69682 5.80994 6.16222 6.17069 6.23033 6.28438 6.30044 6.35714 6.40009 6.46695 6.48800 14.42311 49.68553 49.71081 49.72086 49.74103 49.75024 49.77755 66.69645 66.70562 66.71268 1-A. 1.6465 2.4278 0.5749 2.9892 7.0945 -30.6887 -51.4003 3.3689 -1.8357 -6.7026 32.0927 -5.6905 -26.4022 3.3689 -1.8357 -6.7026 41.2801 42.3073 -10.5210 25.1225 70.5937 8.5603 -1.9655 -16.4564 23.4027 -36.4797 -1260.9010 -317.9427 -354.0669 160.4842 -189.0674 -8.7918 -38.3137 52.5879 -28.9863 -69.4969 -428.1985 -112.0647 -88.7629 -20.3761 -24.3480 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; 0.000000 1.384526 0.000000 1.421098 2.308589 0.000000 1.394203 2.294305 2.315999 0.000000 1.511929 2.378055 2.343605 2.345931 0.000000 2.747488 3.523713 1.645457 2.957285 3.845926 0.000000 2.251499 2.655854 3.358427 2.857892 1.116792 4.858380 0.000000 3.165341 2.040573 4.321393 3.657611 3.558481 5.527149 3.121817 0.000000 3.050712 3.756817 3.350241 1.877693 4.149907 2.971626 4.720865 5.081552 0.000000 6.278880 6.550190 5.167294 6.433768 7.499838 3.755022 8.474546 8.355333 5.724911 0.000000 3.358764 3.381470 4.578553 3.787593 2.416780 6.065996 1.301407 2.999666 5.591548 9.617421 0.000000 3.956881 4.117232 5.216166 4.093475 3.006488 6.607854 1.945315 3.647965 5.774763 10.228865 0.964041 0.000000 3.569366 4.305671 2.613134 3.474252 4.714844 0.989040 5.700272 6.239899 2.909177 3.188912 6.883335 7.361275 0.000000 3.522208 4.269086 2.953726 3.030725 4.728319 1.643802 5.608692 6.048888 2.002116 3.844688 6.711178 7.086404 1.043258 0.000000 3.439855 3.074855 4.735961 3.866153 2.894665 6.183661 1.895681 2.158838 5.604917 9.560627 1.000192 1.602966 6.979486 6.774152 0.000000 4.216365 4.703921 3.213141 4.234613 5.457342 1.660450 6.421967 6.594629 3.602772 2.238221 7.574058 8.113790 1.012218 1.720881 7.578264 0.000000 3.731626 4.408768 3.709163 2.737335 4.906359 2.874043 5.577988 5.849361 0.972320 5.059634 6.508626 6.725537 2.491638 1.456427 6.515862 3.071601 0.000000 4.521082 5.276169 4.531388 3.398158 5.557339 3.656330 6.190963 6.623615 1.573188 5.598077 7.082614 7.189811 3.165638 2.146622 7.143595 3.751073 0.963801 0.000000 3.759023 2.838421 5.016947 4.151397 3.830552 6.300361 3.124628 0.967391 5.645899 9.274336 2.600585 3.125452 7.025756 6.787783 1.620825 7.449985 6.483829 7.188742 0.000000 4.615553 3.561333 5.796515 5.070856 4.690832 7.073340 3.970896 1.561852 6.506563 9.860319 3.331015 3.836516 7.800017 7.594212 2.342399 8.149086 7.312036 8.035261 0.962696 0.000000 5.468021 5.678500 4.459403 5.594286 6.763048 3.085261 7.693757 7.445692 4.915206 0.963997 8.798541 9.403986 2.559176 3.139663 8.699145 1.547998 4.305011 4.934760 8.365195 8.953185 0.000000 5.752286 5.738266 4.882591 5.897407 7.125346 3.681933 7.977607 7.341218 5.237270 1.557992 9.001472 9.633029 3.253861 3.688092 8.795902 2.269974 4.666150 5.337215 8.286071 8.795268 0.963611 0.000000 2.099281 2.858160 2.413806 3.153489 0.965601 3.974553 1.731148 4.114556 4.860832 7.507652 2.921829 3.590434 4.908401 5.114269 3.453064 5.602306 5.521258 6.195955 4.407026 5.176436 6.846188 7.250074 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:-.5611,-.017,-.4239;-.9901,1.0747,.3116;.5706,.3218,-1.2137;-.2784,-1.1045,.4013;-1.6351,-.4487,-1.3966;2.1488,.0009,-.8761;-2.6833,-.4848,-1.0129;-2.6598,1.4811,1.412;1.2184,-1.8004,1.2964;5.5024,1.6124,-.3693;-3.8907,-.4467,-.5287;-4.307,-1.2861,-.3017;2.9919,-.3499,-.4963;2.7481,-.987,.293;-3.9271,.166,.261;3.6313,.3911,-.2381;2.1879,-1.792,1.3697;2.4891,-2.6819,1.5846;-3.5755,1.1764,1.4786;-4.1065,1.9013,1.8242;4.6693,1.4886,.0998;4.6258,2.146,.803;-1.5765,-.023,-2.2613; 1.4510243 0.3614618 0.3528837 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 6.47771442e-01 9.55166099e-01 2.26201987e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003270138 -0.002540428 -0.003976680 0.003102233 -0.004334004 0.006568636 -0.005112658 -0.000610330 -0.003214933 0.000071998 0.008908874 0.002426897 0.000095187 -0.001330524 -0.001737030 -0.001065224 -0.000050468 -0.000271880 -0.002936765 0.000447192 -0.000007142 -0.004434732 0.000528994 0.001568886 0.004633961 -0.001818728 -0.001016744 -0.003586272 -0.000141664 0.000822198 0.002364545 -0.000226334 0.000936649 0.001821749 0.001008695 -0.000965324 0.000084168 0.000186311 0.000390368 -0.001196785 -0.001596553 -0.000317555 0.000383759 0.000471915 -0.001104018 0.000735402 0.000982698 -0.001811151 -0.001197751 -0.000463259 0.000234139 -0.000288310 0.003217883 -0.000163267 0.000713900 0.001093039 -0.001876781 0.002006639 -0.002499877 0.002184783 0.000506254 0.000843295 -0.000979827 0.001461620 -0.002308107 0.002288174 -0.001433055 0.000231382 0.000021601 0.008908874 0.002330822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902110861903 -783.902111475871 -0.000000613968 -783.902111477814 -0.000000001943 -783.902111482399 -0.000000004584 -783.902111482583 -0.000000000184 -783.902111482587 -0.000000000005 -783.902111483 6 7.815383718125e+02 -3.158964703345e+03 9.374833405442e+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) PT9600.700S Wed Jun 28 10:12:31 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 0.947986 -0.355857 -0.425337 -0.394966 -0.770305 0.373585 0.606355 0.311189 0.337478 0.327006 -0.658212 0.314220 -0.635377 0.494446 0.468361 0.549489 -0.573509 0.318133 -0.586877 0.313995 -0.606899 0.316990 0.328108 1.00000 -24.79919 -24.78632 -24.77906 -19.34253 -19.31306 -19.30552 -19.29831 -19.28937 -19.26627 -7.01119 -1.34875 -1.30822 -1.29858 -1.24667 -1.21189 -1.19338 -1.18552 -1.17694 -1.15232 -0.76183 -0.75058 -0.73991 -0.73070 -0.71584 -0.70847 -0.70532 -0.68498 -0.66875 -0.64887 -0.64479 -0.59983 -0.58836 -0.56981 -0.56322 -0.55562 -0.55011 -0.54195 -0.53968 -0.53376 -0.52051 -0.51253 -0.49922 -0.49778 -0.49342 -0.48731 -0.46046 -0.13548 -0.12263 -0.10415 -0.09412 -0.07842 -0.05535 -0.04783 -0.04376 -0.03192 -0.02083 -0.00445 0.00184 0.00512 0.00996 0.02202 0.02534 0.03064 0.03455 0.03603 0.05028 0.05455 0.05749 0.06823 0.07083 0.07428 0.07696 0.08595 0.09028 0.09479 0.09973 0.11314 0.12658 0.13001 0.13807 0.13828 0.14371 0.14579 0.15155 0.16902 0.17158 0.18086 0.18357 0.19029 0.19650 0.20822 0.21643 0.23289 0.23854 0.24627 0.26518 0.28216 0.30927 0.31860 0.33780 0.34472 0.35512 0.36304 0.36871 0.37152 0.38295 0.38733 0.39268 0.39582 0.40334 0.41893 0.42711 0.44588 0.46182 0.47351 0.48662 0.51218 0.52123 0.52952 0.62751 0.74928 0.75727 0.77740 0.79418 0.79459 0.81502 0.82232 0.83588 0.84862 0.86708 0.87513 0.87777 0.88184 0.89829 0.90871 0.91586 0.92802 0.94703 0.96638 1.02682 1.05479 1.07281 1.09130 1.10071 1.12671 1.13285 1.14392 1.16695 1.18855 1.20054 1.21201 1.22449 1.23086 1.23790 1.24990 1.25847 1.26816 1.28144 1.28974 1.29502 1.30486 1.31267 1.31475 1.32426 1.33985 1.34666 1.36543 1.37634 1.39132 1.43458 1.44782 1.46250 1.48480 1.50742 1.52552 1.59253 1.61343 1.62945 1.67200 1.72455 1.75162 1.75761 1.77989 1.81774 1.85938 1.86779 1.87364 1.88144 1.88635 1.89930 1.90687 1.93281 1.96768 2.04682 2.07270 2.08368 2.09305 2.11076 2.14693 2.17794 2.18335 2.21175 2.25454 2.29295 2.33144 2.36599 2.39100 2.42873 2.47502 2.50816 2.52116 2.54336 2.58397 2.58836 2.61943 2.69327 2.88853 2.95596 2.96934 2.98328 2.99852 3.01972 3.03809 3.04279 3.08058 3.10776 3.13229 3.14183 3.15521 3.17051 3.18936 3.19845 3.30541 3.48209 3.50663 3.52452 3.55475 3.57528 3.63095 3.63282 3.65257 3.65927 3.67374 3.67838 3.69090 3.69543 3.70297 3.71413 3.72341 3.73760 3.74467 3.76070 3.78658 3.83740 3.86500 3.94801 4.10201 4.12310 4.23623 4.51628 4.53718 4.76610 4.79589 4.81891 4.84145 4.87314 4.91212 5.12014 5.13968 5.20206 5.22068 5.34290 5.46032 5.47926 5.50389 5.53702 5.58017 5.66990 5.75317 6.16525 6.17910 6.20217 6.27326 6.30244 6.34620 6.39151 6.49145 6.52485 14.40407 49.67931 49.71785 49.72382 49.73897 49.74941 49.77957 66.68672 66.69631 66.70620 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 0.967640 -0.347412 -0.463013 -0.366088 -0.772993 0.388889 0.596410 0.317027 0.348024 0.329998 -0.657912 0.317374 -0.612767 0.484953 0.447548 0.560419 -0.601862 0.327317 -0.610274 0.319347 -0.635617 0.324849 0.338143 1.00000 1.52166578e+00 2.73442530e-01 2.83043872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8677 0.6950 0.7194 3.9950 22.5998 -37.3129 -49.8260 7.6020 1.9062 0.8615 44.1128 -15.7999 -28.3130 7.6020 1.9062 0.8615 139.0349 -6.5507 -11.1729 28.8951 76.4442 29.4243 -8.4612 6.6923 35.1490 -24.2864 -806.8529 -290.3927 -326.3293 442.7088 -140.6222 -22.9365 -14.0125 17.4296 3.3028 -141.8251 -439.5445 -81.9258 72.8007 22.8033 -37.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021115 4.416E-9 7.66E-6 27.1881115,-12.6376753,-14.5504362,-10.0592815,-14.3350611,-0.8544292 C01 [X(B1F3H13O6)] -1.3801272 0.3432889 0.6691435 0.000024547 0.000023440 -0.000026778 0.000001268 -0.000006540 0.000009465 -0.000012762 -0.000000444 0.000002597 -0.000003546 -0.000015237 0.000001158 -0.000004739 0.000002071 0.000017620 0.000000044 0.000001465 0.000000062 -0.000005318 -0.000002017 -0.000006302 0.000001690 -0.000000680 -0.000001485 -0.000000830 -0.000000129 0.000000231 0.000003809 0.000001049 0.000000948 -0.000003526 0.000002055 0.000009969 -0.000000169 -0.000000369 -0.000001385 -0.000005236 -0.000010820 -0.000005482 0.000006423 0.000015876 0.000006596 0.000001192 0.000000496 -0.000006237 0.000008268 0.000002378 -0.000000762 0.000000770 -0.000010972 0.000002980 -0.000004058 0.000000160 -0.000004597 0.000002158 -0.000004275 0.000000590 -0.000002499 0.000003083 0.000002374 -0.000013301 -0.000002203 0.000003021 0.000004995 0.000001888 -0.000004366 0.000000823 -0.000000274 -0.000000216 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization basicity/ CONF4 gas 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; Optimization basicity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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/gas/CONF4/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 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3845 1.4211 1.3942 1.5119 1.6455 1.1168 0.9656 0.989 1.3014 0.9674 0.9723 0.964 0.964 1.0002 1.0433 1.0122 1.4564 1.6208 1.548 0.9638 0.9627 0.9636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 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 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.7342 111.3118 110.2973 110.6977 106.0356 107.5844 127.1094 117.0564 114.0228 112.2676 117.5667 110.2151 109.3743 107.9357 112.1314 113.6864 109.4242 108.6902 123.7053 110.4889 108.038 128.2723 124.3508 107.8509 127.7862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 9 8 1 1 2 9 8 1 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.9284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3702 170.7471 165.2747 183.0503 179.453 178.4157 181.168 179.3591 181.5795 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 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 99.905 -24.0436 -140.4428 -43.5253 90.3825 -163.463 -29.5551 78.0565 -148.0357 9.8509 -112.7343 -104.2354 21.7542 122.702 -111.3084 4.926 138.1802 132.3445 -94.4012 5.8485 134.6825 128.3507 -102.8153 -112.0867 69.6436 123.5924 -54.6773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00050 0.00059 0.00104 0.00109 0.00144 0.00258 0.00519 0.00594 0.00765 0.00857 0.01030 0.01110 0.01192 0.01560 0.01765 0.02038 0.02105 0.02267 0.02296 0.02498 0.02810 0.03052 0.03275 0.03666 0.03889 0.03968 0.04398 0.04403 0.04982 0.05651 0.06239 0.07709 0.07818 0.08135 0.08275 0.08976 0.09545 0.10159 0.10292 0.10414 0.13037 0.15093 0.18754 0.24582 0.26043 0.28786 0.29228 0.33887 0.39367 0.40299 0.41894 0.43912 0.49670 0.51788 0.52688 0.53315 0.53355 0.53510 0.53764 0.53922 0.59435 0.99947 Angle between quadratic step and forces= 71.69 degrees. 1 2 0.00063187 0.00000024 0.00000021 0.00000004 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 2.61638 2.68549 2.63466 2.85713 3.10946 2.11043 1.82472 1.86901 2.45930 1.82810 1.83742 1.82169 1.82177 1.89009 1.97147 1.91281 2.75225 3.06292 2.92529 1.82132 1.81923 1.82096 1.93268 1.94276 1.92505 1.93204 1.85067 1.87770 2.21848 2.04302 1.99007 1.95944 2.05193 1.92362 1.90894 1.88383 1.95706 1.98420 1.90981 1.89700 2.15907 1.92839 1.88562 2.23877 2.17033 1.88235 2.23029 2.87854 3.07824 2.98010 2.88459 3.19483 3.13205 3.11394 3.16198 3.13041 3.16916 1.74367 -0.41964 -2.45119 -0.75966 1.57747 -2.85297 -0.51583 1.36234 -2.58371 0.17193 -1.96759 -1.81925 0.37968 2.14155 -1.94270 0.08597 2.41170 2.30985 -1.64761 0.10208 2.35065 2.24014 -1.79447 -1.95628 1.21551 2.15709 -0.95430 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00004 -0.00012 0.00009 -0.00005 0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00004 0.00018 -0.00005 -0.00048 0.00015 0.00021 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00038 -0.00004 0.00001 -0.00000 0.00005 0.00012 0.00003 -0.00007 -0.00001 -0.00003 -0.00005 -0.00004 -0.00058 0.00002 0.00002 0.00052 0.00021 0.00002 -0.00023 -0.00030 -0.00008 0.00002 -0.00023 0.00005 0.00002 0.00008 -0.00008 -0.00003 -0.00018 0.00011 0.00017 0.00011 -0.00044 -0.00047 -0.00039 -0.00043 -0.00043 -0.00046 -0.00046 -0.00028 -0.00002 0.00014 0.00001 0.00017 0.00010 0.00084 0.00022 0.00096 0.00014 -0.00060 0.00010 -0.00064 -0.00065 -0.00106 -0.00052 -0.00092 0.00005 0.00005 -0.00004 -0.00012 0.00009 -0.00005 0.00000 -0.00002 0.00003 -0.00000 0.00002 -0.00001 -0.00000 -0.00004 0.00018 -0.00005 -0.00048 0.00015 0.00021 0.00001 -0.00001 -0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00002 0.00003 0.00038 -0.00004 0.00001 -0.00000 0.00005 0.00012 0.00003 -0.00007 -0.00001 -0.00003 -0.00005 -0.00004 -0.00058 0.00002 0.00002 0.00052 0.00021 0.00002 -0.00023 -0.00030 -0.00008 0.00002 -0.00023 0.00005 0.00002 0.00008 -0.00008 -0.00003 -0.00018 0.00011 0.00017 0.00011 -0.00044 -0.00047 -0.00039 -0.00043 -0.00043 -0.00046 -0.00046 -0.00028 -0.00002 0.00014 0.00001 0.00017 0.00010 0.00084 0.00022 0.00096 0.00014 -0.00060 0.00010 -0.00064 -0.00065 -0.00106 -0.00052 -0.00092 2.61643 2.68553 2.63462 2.85702 3.10956 2.11039 1.82472 1.86899 2.45933 1.82810 1.83744 1.82168 1.82177 1.89005 1.97165 1.91277 2.75177 3.06307 2.92550 1.82133 1.81922 1.82095 1.93262 1.94274 1.92507 1.93205 1.85069 1.87773 2.21886 2.04298 1.99008 1.95944 2.05197 1.92374 1.90897 1.88376 1.95705 1.98417 1.90976 1.89696 2.15849 1.92842 1.88564 2.23929 2.17054 1.88238 2.23006 2.87824 3.07816 2.98012 2.88436 3.19488 3.13206 3.11402 3.16189 3.13038 3.16898 1.74378 -0.41947 -2.45108 -0.76010 1.57700 -2.85336 -0.51626 1.36192 -2.58417 0.17147 -1.96787 -1.81927 0.37982 2.14156 -1.94253 0.08607 2.41254 2.31007 -1.64665 0.10222 2.35005 2.24024 -1.79511 -1.95694 1.21445 2.15658 -0.95522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.002197 0.000632 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.768649e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 656.0603987113 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) -0.0195192061 0.000000 1.384526 0.000000 1.421098 2.308589 0.000000 1.394203 2.294305 2.315999 0.000000 1.511929 2.378055 2.343605 2.345931 0.000000 2.747488 3.523713 1.645457 2.957285 3.845926 0.000000 2.251499 2.655854 3.358427 2.857892 1.116792 4.858380 0.000000 3.165341 2.040573 4.321393 3.657611 3.558481 5.527149 3.121817 0.000000 3.050712 3.756817 3.350241 1.877693 4.149907 2.971626 4.720865 5.081552 0.000000 6.278880 6.550190 5.167294 6.433768 7.499838 3.755022 8.474546 8.355333 5.724911 0.000000 3.358764 3.381470 4.578553 3.787593 2.416780 6.065996 1.301407 2.999666 5.591548 9.617421 0.000000 3.956881 4.117232 5.216166 4.093475 3.006488 6.607854 1.945315 3.647965 5.774763 10.228865 0.964041 0.000000 3.569366 4.305671 2.613134 3.474252 4.714844 0.989040 5.700272 6.239899 2.909177 3.188912 6.883335 7.361275 0.000000 3.522208 4.269086 2.953726 3.030725 4.728319 1.643802 5.608692 6.048888 2.002116 3.844688 6.711178 7.086404 1.043258 0.000000 3.439855 3.074855 4.735961 3.866153 2.894665 6.183661 1.895681 2.158838 5.604917 9.560627 1.000192 1.602966 6.979486 6.774152 0.000000 4.216365 4.703921 3.213141 4.234613 5.457342 1.660450 6.421967 6.594629 3.602772 2.238221 7.574058 8.113790 1.012218 1.720881 7.578264 0.000000 3.731626 4.408768 3.709163 2.737335 4.906359 2.874043 5.577988 5.849361 0.972320 5.059634 6.508626 6.725537 2.491638 1.456427 6.515862 3.071601 0.000000 4.521082 5.276169 4.531388 3.398158 5.557339 3.656330 6.190963 6.623615 1.573188 5.598077 7.082614 7.189811 3.165638 2.146622 7.143595 3.751073 0.963801 0.000000 3.759023 2.838421 5.016947 4.151397 3.830552 6.300361 3.124628 0.967391 5.645899 9.274336 2.600585 3.125452 7.025756 6.787783 1.620825 7.449985 6.483829 7.188742 0.000000 4.615553 3.561333 5.796515 5.070856 4.690832 7.073340 3.970896 1.561852 6.506563 9.860319 3.331015 3.836516 7.800017 7.594212 2.342399 8.149086 7.312036 8.035261 0.962696 0.000000 5.468021 5.678500 4.459403 5.594286 6.763048 3.085261 7.693757 7.445692 4.915206 0.963997 8.798541 9.403986 2.559176 3.139663 8.699145 1.547998 4.305011 4.934760 8.365195 8.953185 0.000000 5.752286 5.738266 4.882591 5.897407 7.125346 3.681933 7.977607 7.341218 5.237270 1.557992 9.001472 9.633029 3.253861 3.688092 8.795902 2.269974 4.666150 5.337215 8.286071 8.795268 0.963611 0.000000 2.099281 2.858160 2.413806 3.153489 0.965601 3.974553 1.731148 4.114556 4.860832 7.507652 2.921829 3.590434 4.908401 5.114269 3.453064 5.602306 5.521258 6.195955 4.407026 5.176436 6.846188 7.250074 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:-.5611,-.017,-.4239;-.9901,1.0747,.3116;.5706,.3218,-1.2137;-.2784,-1.1045,.4013;-1.6351,-.4487,-1.3966;2.1488,.0009,-.8761;-2.6833,-.4848,-1.0129;-2.6598,1.4811,1.412;1.2184,-1.8004,1.2964;5.5024,1.6124,-.3693;-3.8907,-.4467,-.5287;-4.307,-1.2861,-.3017;2.9919,-.3499,-.4963;2.7481,-.987,.293;-3.9271,.166,.261;3.6313,.3911,-.2381;2.1879,-1.792,1.3697;2.4891,-2.6819,1.5846;-3.5755,1.1764,1.4786;-4.1065,1.9013,1.8242;4.6693,1.4886,.0998;4.6258,2.146,.803;-1.5765,-.023,-2.2613; 1.4510243 0.3614618 0.3528837 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111482597 -783.902111483 1 7.815383728998e+02 -3.158964706601e+03 9.374833427133e+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 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= 2.82D+01 1.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 2.00D+00 1.99D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 2.03D-02 1.19D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.04D-05 8.22D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.05D-07 3.16D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-10 9.36D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.65D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.905 2.109 59.581 -1.683 0.033 58.311 76.933 2.047 71.839 -2.938 -0.231 70.018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2543.800S Wed Jun 28 10:17:50 2023 -24.79919 -24.78632 -24.77906 -19.34253 -19.31306 -19.30552 -19.29831 -19.28937 -19.26627 -7.01119 -1.34875 -1.30822 -1.29858 -1.24667 -1.21189 -1.19338 -1.18552 -1.17694 -1.15232 -0.76183 -0.75058 -0.73991 -0.73070 -0.71584 -0.70847 -0.70532 -0.68498 -0.66875 -0.64887 -0.64479 -0.59983 -0.58836 -0.56981 -0.56322 -0.55562 -0.55011 -0.54195 -0.53968 -0.53376 -0.52051 -0.51253 -0.49922 -0.49778 -0.49342 -0.48731 -0.46046 -0.13548 -0.12263 -0.10415 -0.09412 -0.07842 -0.05535 -0.04783 -0.04376 -0.03192 -0.02083 -0.00445 0.00184 0.00512 0.00996 0.02202 0.02534 0.03064 0.03455 0.03603 0.05028 0.05455 0.05749 0.06823 0.07083 0.07428 0.07696 0.08595 0.09028 0.09479 0.09973 0.11314 0.12658 0.13001 0.13807 0.13828 0.14371 0.14579 0.15155 0.16902 0.17158 0.18086 0.18357 0.19029 0.19650 0.20822 0.21643 0.23289 0.23854 0.24627 0.26518 0.28216 0.30927 0.31860 0.33780 0.34472 0.35512 0.36304 0.36871 0.37152 0.38295 0.38733 0.39268 0.39582 0.40334 0.41893 0.42711 0.44588 0.46182 0.47351 0.48662 0.51218 0.52123 0.52952 0.62751 0.74928 0.75727 0.77740 0.79418 0.79459 0.81502 0.82232 0.83588 0.84862 0.86708 0.87513 0.87777 0.88184 0.89829 0.90871 0.91586 0.92802 0.94703 0.96638 1.02682 1.05479 1.07281 1.09130 1.10071 1.12671 1.13285 1.14392 1.16695 1.18855 1.20054 1.21201 1.22449 1.23086 1.23790 1.24990 1.25847 1.26816 1.28144 1.28974 1.29502 1.30486 1.31267 1.31475 1.32426 1.33985 1.34666 1.36543 1.37634 1.39132 1.43458 1.44782 1.46250 1.48480 1.50742 1.52552 1.59253 1.61343 1.62945 1.67200 1.72455 1.75162 1.75761 1.77989 1.81774 1.85938 1.86779 1.87364 1.88144 1.88635 1.89930 1.90687 1.93281 1.96768 2.04682 2.07270 2.08368 2.09305 2.11076 2.14693 2.17794 2.18335 2.21175 2.25454 2.29295 2.33144 2.36599 2.39100 2.42873 2.47502 2.50816 2.52116 2.54336 2.58397 2.58836 2.61943 2.69327 2.88853 2.95596 2.96934 2.98328 2.99852 3.01972 3.03809 3.04279 3.08058 3.10776 3.13229 3.14183 3.15521 3.17051 3.18936 3.19845 3.30541 3.48209 3.50663 3.52452 3.55475 3.57528 3.63095 3.63282 3.65257 3.65927 3.67374 3.67838 3.69090 3.69543 3.70297 3.71413 3.72341 3.73760 3.74467 3.76070 3.78658 3.83740 3.86500 3.94801 4.10201 4.12310 4.23623 4.51628 4.53718 4.76610 4.79589 4.81891 4.84145 4.87314 4.91212 5.12014 5.13968 5.20206 5.22068 5.34290 5.46032 5.47926 5.50389 5.53702 5.58017 5.66990 5.75317 6.16525 6.17910 6.20217 6.27326 6.30244 6.34620 6.39151 6.49145 6.52485 14.40407 49.67931 49.71785 49.72382 49.73897 49.74941 49.77957 66.68672 66.69631 66.70620 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 0.967640 -0.347412 -0.463013 -0.366088 -0.772993 0.388889 0.596410 0.317027 0.348024 0.329998 -0.657912 0.317374 -0.612767 0.484953 0.447548 0.560419 -0.601862 0.327317 -0.610273 0.319347 -0.635617 0.324849 0.338143 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 0.967640 -0.347412 -0.463013 -0.366088 0.161560 0.107010 0.821494 0.073479 0.026100 0.019230 1.00000 1.52166588e+00 2.73442079e-01 2.83043594e-01 7.19045183e+01 2.10868011e+00 5.95808076e+01 -1.68347259e+00 3.28538172e-02 5.83109479e+01 -2.2506 -0.9039 0.0003 0.0009 0.0010 1.4639 13.8943 19.2813 22.8445 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 13.8916 19.2809 22.8428 47.0351 48.7383 60.1421 75.3683 96.5145 103.1163 122.3681 157.8025 174.8574 187.5339 209.3084 247.9258 261.5370 309.0047 318.2616 337.4080 345.2236 355.8334 368.7513 379.1946 416.9373 439.1995 441.7651 464.7063 500.6030 502.0569 522.6432 568.2388 604.0040 659.3945 742.6154 793.1718 874.7509 954.9112 966.9091 972.1198 1101.0530 1140.8803 1253.3230 1445.0024 1525.2772 1603.9779 1615.6905 1618.3154 1636.6956 1669.9538 1771.7025 1787.6367 2464.6407 2972.5268 3168.2407 3406.1083 3698.3230 3770.5121 3809.6504 3826.3883 3852.6522 3868.5121 3893.6708 3904.5929 5.6770 6.3429 6.7415 5.7282 5.9483 8.1205 4.8135 6.4002 1.0319 5.7850 3.6635 1.2319 5.2520 1.1853 1.4428 1.6237 4.7720 2.4079 1.9458 5.6664 1.2705 1.6695 1.6933 1.2502 5.7831 1.2685 1.3807 3.4590 5.2466 3.3020 1.1672 1.2347 1.0411 10.5478 1.1076 2.0243 2.1913 1.4266 1.0498 4.3474 3.1108 1.0855 1.1052 1.1800 1.0925 1.0891 1.0818 1.0940 1.0386 1.0704 1.0497 1.1051 1.0731 1.0676 1.0638 1.0536 1.0481 1.0440 1.0658 1.0667 1.0752 1.0803 1.0849 0.0006 0.0014 0.0021 0.0075 0.0083 0.0173 0.0161 0.0351 0.0065 0.0510 0.0537 0.0222 0.1088 0.0306 0.0523 0.0654 0.2685 0.1437 0.1305 0.3979 0.0948 0.1338 0.1435 0.1280 0.6573 0.1459 0.1757 0.5107 0.7792 0.5314 0.2221 0.2654 0.2667 3.4272 0.4106 0.9126 1.1773 0.7858 0.5845 3.1052 2.3856 1.0046 1.3596 1.6174 1.6561 1.6750 1.6693 1.7266 1.7066 1.9797 1.9764 3.9553 5.5865 6.3136 7.2717 8.4907 8.7791 8.9272 9.1942 9.3285 9.4801 9.6498 9.7448 3.4468 3.0458 3.4214 5.6772 2.1168 1.8798 3.2856 4.3039 18.0035 2.5758 20.2570 265.7412 36.5397 78.9409 98.0120 162.3507 38.2689 109.1240 6.9739 8.7233 102.4769 84.2271 55.8299 136.8582 40.8872 262.2175 49.7864 125.7041 23.8463 242.2403 135.5427 55.6434 26.2172 43.3964 69.7347 453.1582 72.0856 499.6131 65.8370 166.3921 375.0156 281.2192 769.7704 1459.9667 233.1340 78.0576 75.4799 44.7622 26.4223 1129.8753 5.0603 2658.9646 1818.8025 1221.5782 902.9608 324.4311 108.7394 53.7268 150.4364 126.7835 216.1561 187.5040 168.6804 -0.01 0.11 0.03 -0.09 0.09 0.02 0.01 0.16 0.09 -0.02 0.11 0.03 0.05 0.08 -0.03 -0.01 0.02 0.04 0.05 -0.03 -0.05 -0.13 -0.12 0.02 -0.06 0.11 0.09 0.19 -0.31 -0.23 0.03 -0.15 -0.06 0.10 -0.19 -0.11 -0.02 -0.05 0.01 -0.03 0.01 0.04 -0.02 -0.19 -0.04 0.07 -0.10 -0.06 -0.06 0.09 0.10 -0.08 0.09 0.15 -0.10 -0.21 0.01 -0.17 -0.27 0.05 0.21 -0.20 -0.17 0.30 -0.13 -0.23 0.02 0.16 0.00 0.00 0.01 -0.12 0.11 0.06 -0.13 0.03 -0.09 -0.13 -0.10 -0.00 -0.11 -0.04 0.09 -0.10 0.01 -0.07 -0.01 -0.02 0.05 -0.04 0.22 -0.14 0.08 -0.16 0.11 0.07 -0.04 -0.02 0.10 0.02 -0.01 0.07 0.05 -0.03 0.03 -0.02 -0.04 0.09 -0.08 0.04 0.13 0.10 -0.08 0.14 -0.04 -0.01 0.07 -0.17 0.14 0.16 -0.17 0.16 0.27 0.25 -0.19 0.19 0.26 -0.24 0.33 -0.07 0.02 0.05 -0.14 0.10 -0.03 -0.10 0.18 -0.07 0.00 -0.11 0.02 0.01 -0.21 0.18 -0.01 0.00 0.05 0.03 -0.21 -0.13 -0.01 0.04 -0.02 -0.01 0.00 0.05 -0.04 0.14 -0.09 0.00 -0.11 0.14 0.02 0.05 0.09 0.04 -0.01 -0.23 -0.06 0.25 -0.17 -0.18 0.28 -0.29 -0.00 0.02 0.05 0.01 0.09 0.11 -0.05 0.17 -0.11 0.02 0.03 -0.03 0.01 0.16 0.17 0.09 0.22 0.29 -0.04 -0.02 0.04 0.02 0.00 0.08 0.05 0.05 -0.19 0.09 0.14 -0.26 0.09 0.03 -0.02 -0.04 -0.05 -0.03 0.03 -0.08 0.05 -0.05 -0.06 -0.03 -0.09 -0.12 -0.10 -0.09 0.05 -0.02 0.06 0.21 -0.02 -0.06 -0.05 0.05 -0.00 0.08 -0.07 -0.05 0.12 -0.15 0.30 -0.17 0.14 -0.02 -0.15 0.15 0.10 -0.17 0.28 0.04 0.19 0.00 -0.01 0.17 -0.01 -0.03 -0.06 0.09 0.09 0.13 0.02 -0.05 0.16 -0.07 -0.03 0.17 -0.07 -0.02 0.13 -0.07 -0.00 0.18 -0.16 0.28 -0.08 0.13 0.33 -0.05 0.11 -0.16 0.14 0.02 -0.05 -0.05 0.02 -0.09 0.04 -0.14 -0.03 -0.15 0.01 -0.08 0.06 0.17 -0.02 -0.17 0.03 0.08 0.13 -0.02 -0.05 0.01 -0.04 0.03 -0.11 0.08 0.02 0.11 -0.09 0.20 -0.04 0.06 -0.08 0.21 -0.14 -0.27 0.26 -0.27 0.08 0.13 -0.02 0.06 0.09 -0.05 -0.03 0.11 -0.06 0.10 0.10 0.00 0.03 0.06 -0.12 -0.00 0.03 -0.18 0.04 -0.14 0.13 0.05 -0.18 0.25 0.19 -0.00 0.07 0.24 -0.02 0.08 0.08 -0.33 -0.04 0.01 0.00 -0.10 -0.12 -0.07 -0.08 -0.11 0.17 -0.20 0.28 0.06 -0.12 -0.02 -0.17 -0.00 -0.18 0.04 -0.03 0.00 -0.05 0.03 -0.03 0.05 0.10 0.15 -0.03 0.22 0.01 -0.21 0.20 0.00 0.08 0.06 -0.10 0.12 0.04 -0.17 0.03 -0.04 -0.10 0.04 -0.01 0.03 0.08 0.06 -0.14 -0.00 -0.04 0.15 0.08 0.15 0.27 0.12 0.17 -0.02 0.03 0.12 -0.04 0.03 0.09 0.01 -0.22 0.20 -0.05 -0.16 0.13 -0.02 -0.33 -0.08 -0.01 -0.00 -0.05 -0.04 -0.01 -0.06 -0.02 0.03 -0.05 0.03 0.01 -0.04 -0.00 -0.05 -0.04 -0.09 0.14 0.27 0.01 -0.02 -0.01 0.02 0.04 0.01 -0.04 -0.26 -0.01 0.03 -0.07 -0.33 0.03 0.00 0.05 0.02 0.01 0.07 -0.10 0.15 0.30 -0.07 0.04 0.22 0.05 0.02 0.04 -0.04 0.11 0.23 -0.04 -0.25 0.02 -0.02 -0.30 -0.22 0.03 0.03 0.03 0.02 0.04 0.01 0.11 0.09 -0.14 0.39 0.12 -0.14 -0.02 -0.06 -0.05 0.00 -0.03 -0.06 -0.18 -0.08 -0.11 0.09 0.03 0.10 -0.07 -0.05 -0.05 0.12 -0.09 -0.18 0.14 -0.06 -0.04 0.18 -0.00 -0.09 -0.21 0.25 0.31 -0.10 0.10 -0.12 -0.02 0.13 0.00 0.23 0.06 0.14 0.19 0.08 0.15 0.13 -0.09 -0.03 0.06 -0.05 -0.02 0.20 0.08 0.11 0.10 -0.07 -0.01 -0.10 0.05 -0.04 -0.17 0.04 0.04 -0.17 0.12 0.21 -0.32 0.10 0.03 -0.02 0.05 -0.02 -0.00 -0.09 0.12 0.08 0.05 -0.12 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 -0.02 -0.02 0.01 0.00 0.00 -0.02 0.01 0.02 0.00 -0.03 -0.01 0.23 -0.32 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 -0.00 0.00 0.00 -0.01 0.02 -0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.03 -0.00 0.01 0.01 -0.01 0.01 -0.38 0.55 -0.54 0.00 0.00 -0.00 -0.08 -0.03 0.03 -0.21 -0.08 0.05 -0.05 0.14 0.15 -0.05 -0.02 0.03 0.04 -0.09 -0.03 -0.06 0.06 0.01 -0.04 -0.06 -0.03 0.40 -0.11 -0.29 -0.07 0.04 -0.04 0.03 -0.10 0.09 0.10 0.00 -0.00 0.13 0.01 0.08 -0.06 0.02 -0.04 -0.06 0.02 -0.04 0.20 0.05 -0.01 -0.04 0.00 -0.03 -0.07 0.04 -0.04 -0.07 0.04 -0.01 0.37 0.01 -0.14 0.49 0.10 -0.15 -0.03 -0.02 -0.00 -0.11 0.08 -0.10 0.09 -0.11 -0.04 -0.06 -0.01 -0.01 -0.07 0.03 -0.06 0.01 -0.04 0.07 -0.16 -0.02 -0.02 -0.03 0.09 -0.11 -0.09 -0.02 0.07 0.01 0.04 -0.09 0.02 0.03 -0.03 0.28 -0.22 0.23 -0.22 0.30 -0.30 -0.01 -0.01 0.01 0.02 -0.02 0.02 -0.02 0.03 -0.02 0.12 0.01 -0.02 0.00 -0.02 0.01 -0.03 0.05 -0.05 0.29 -0.07 0.10 0.44 0.01 0.18 0.03 0.03 0.01 0.04 0.02 0.04 0.02 -0.05 0.04 -0.12 0.14 -0.15 -0.07 0.29 -0.01 0.01 0.00 0.00 0.01 -0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.01 -0.06 -0.01 -0.07 -0.38 0.55 -0.54 0.01 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.06 0.01 -0.03 -0.04 0.04 0.05 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 0.04 -0.05 0.06 -0.20 0.31 -0.30 0.02 -0.06 0.00 -0.03 0.05 -0.04 -0.13 -0.01 -0.02 -0.05 0.09 -0.01 0.06 0.03 -0.09 -0.12 -0.00 0.01 0.37 -0.19 -0.02 -0.05 -0.04 0.02 0.07 -0.02 -0.15 0.03 0.09 -0.04 0.09 0.23 0.04 -0.21 -0.05 0.02 -0.27 -0.02 0.01 0.30 -0.20 0.08 0.18 -0.15 0.11 -0.21 -0.05 0.00 0.26 -0.16 0.08 0.03 -0.03 0.03 -0.10 -0.09 0.01 0.06 0.03 -0.00 0.18 0.01 0.23 0.09 0.11 0.01 -0.01 0.07 0.04 -0.22 0.01 0.01 0.01 -0.00 0.02 0.00 -0.01 -0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.03 0.02 0.00 0.07 -0.02 -0.03 -0.06 0.30 0.03 -0.01 -0.01 -0.01 -0.00 -0.03 0.00 -0.02 -0.04 -0.03 -0.01 -0.04 0.00 -0.02 0.02 -0.01 -0.02 0.01 -0.01 -0.06 -0.02 -0.07 -0.02 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.07 -0.02 -0.05 -0.40 0.84 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.00 0.04 0.01 0.03 0.00 0.03 0.01 0.01 -0.02 0.02 0.02 0.02 0.01 -0.00 0.00 0.03 -0.03 -0.01 -0.02 0.03 0.01 0.13 -0.09 -0.04 0.05 -0.07 0.03 -0.04 -0.34 -0.09 0.02 -0.05 0.02 -0.06 -0.06 -0.04 -0.26 0.01 -0.17 -0.01 0.03 -0.02 0.02 0.01 -0.06 -0.10 -0.10 -0.03 -0.01 0.03 0.00 -0.05 -0.03 -0.04 0.24 0.25 0.68 0.02 0.05 0.07 0.11 0.22 -0.13 -0.00 0.01 -0.00 0.05 -0.03 0.03 -0.06 0.11 0.04 -0.03 -0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.01 -0.00 -0.04 0.02 0.03 -0.02 -0.03 0.02 -0.14 0.10 0.07 -0.06 0.05 -0.06 -0.01 -0.29 -0.10 0.08 0.00 0.07 0.05 0.08 0.06 0.30 0.00 0.22 0.02 -0.02 -0.02 0.06 -0.03 -0.04 0.09 0.14 0.05 -0.00 -0.01 -0.01 -0.02 -0.04 -0.01 0.20 0.19 0.65 -0.02 -0.07 -0.10 -0.12 -0.25 0.14 0.04 0.05 0.01 0.07 -0.01 0.06 0.05 -0.15 -0.04 -0.04 0.00 0.02 0.01 -0.02 0.08 -0.09 -0.01 -0.09 -0.04 0.03 0.05 0.04 0.01 -0.04 -0.17 -0.08 -0.10 0.04 -0.03 -0.11 0.03 0.07 0.15 -0.05 0.02 0.27 0.29 0.43 0.22 0.06 -0.06 -0.09 0.07 -0.06 -0.08 -0.16 -0.15 -0.16 -0.14 -0.08 -0.08 0.06 -0.07 -0.09 -0.11 -0.21 -0.23 -0.04 -0.07 0.10 -0.09 -0.14 -0.09 0.03 0.06 0.07 -0.01 0.08 -0.04 0.23 0.22 0.06 0.03 0.15 0.11 0.12 -0.01 -0.05 -0.03 0.02 -0.00 -0.05 -0.05 0.08 -0.07 -0.06 -0.09 0.01 0.06 0.06 0.01 0.08 -0.04 0.09 -0.02 0.01 -0.05 0.13 -0.16 0.08 -0.10 0.22 0.02 -0.01 -0.08 -0.07 -0.12 -0.07 0.01 -0.06 -0.11 0.54 -0.21 0.31 0.07 0.01 0.06 0.05 -0.01 0.04 0.02 0.06 -0.20 0.04 0.05 0.09 0.02 0.02 -0.04 0.06 0.07 0.14 0.01 0.06 0.08 0.11 0.14 0.04 -0.05 -0.05 -0.01 0.02 -0.03 -0.02 0.28 -0.29 -0.20 0.02 0.00 -0.02 0.03 0.03 -0.07 0.10 0.03 0.10 -0.00 -0.04 -0.06 -0.03 -0.02 0.05 -0.08 0.05 0.03 -0.11 0.09 0.01 0.06 -0.20 0.13 -0.01 0.02 0.04 0.04 0.09 0.06 -0.10 -0.01 -0.04 0.47 -0.16 0.48 -0.04 0.02 -0.05 0.00 0.03 -0.05 -0.08 0.15 -0.16 -0.01 -0.01 -0.07 -0.01 -0.02 0.04 -0.07 -0.06 -0.07 -0.02 0.01 0.04 0.14 0.13 0.03 0.02 0.01 -0.00 -0.07 -0.02 0.02 0.11 -0.45 -0.15 0.04 -0.04 0.01 -0.20 -0.08 -0.07 0.13 -0.21 0.06 0.25 0.06 0.05 -0.03 0.23 -0.03 -0.14 -0.02 -0.02 -0.01 0.16 0.03 0.09 -0.32 -0.05 -0.06 0.05 0.01 0.00 -0.01 -0.03 -0.05 0.00 0.04 -0.01 -0.04 -0.03 -0.10 0.01 -0.06 -0.07 0.01 -0.04 -0.17 -0.01 0.05 -0.12 0.00 -0.05 -0.06 0.01 -0.00 -0.09 -0.03 -0.11 -0.01 -0.00 -0.03 0.27 0.13 0.11 0.03 0.03 0.02 0.09 0.08 -0.02 -0.10 0.58 0.14 -0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.03 0.03 0.04 -0.01 -0.02 -0.02 0.03 0.02 -0.03 -0.01 0.02 -0.05 0.04 -0.05 -0.18 0.65 -0.29 0.00 0.03 -0.01 -0.01 -0.03 -0.02 -0.04 -0.01 -0.03 0.07 -0.07 -0.03 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.13 -0.12 0.07 -0.03 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.02 0.06 -0.00 0.06 -0.43 -0.16 -0.37 -0.00 0.00 0.00 0.03 0.02 -0.01 0.09 -0.15 -0.07 0.00 0.01 -0.00 0.01 0.02 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.05 -0.16 -0.03 -0.00 -0.01 0.01 0.02 -0.08 0.05 0.04 -0.00 -0.05 -0.13 -0.43 -0.30 -0.00 -0.00 -0.00 0.04 -0.01 0.06 -0.06 -0.12 0.04 -0.12 -0.14 0.07 -0.01 0.03 -0.03 -0.25 -0.04 0.18 0.05 0.07 -0.08 0.15 0.11 -0.06 -0.01 0.00 -0.00 0.05 0.03 0.03 -0.01 0.06 0.06 0.59 0.27 -0.10 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.08 0.00 0.01 -0.00 0.01 -0.02 0.01 0.04 -0.26 -0.26 0.16 0.38 0.29 0.00 0.00 -0.00 0.03 -0.01 0.02 -0.08 -0.08 0.12 -0.14 -0.01 0.22 -0.01 0.01 -0.01 0.09 -0.18 -0.11 0.03 0.09 -0.09 0.36 0.17 -0.19 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.03 -0.01 -0.04 -0.42 -0.22 0.12 0.00 0.02 0.01 0.01 -0.03 0.02 0.02 -0.01 -0.03 -0.03 0.03 -0.01 0.02 -0.01 0.04 0.01 -0.04 -0.02 0.05 0.00 -0.06 0.05 -0.06 0.05 -0.01 0.11 0.20 -0.02 -0.10 -0.01 -0.01 -0.01 -0.01 -0.05 0.02 -0.04 0.28 -0.02 0.43 0.02 0.00 -0.01 -0.04 0.04 0.00 0.10 0.17 -0.14 0.01 0.01 0.01 -0.02 -0.00 0.02 0.07 0.00 -0.09 0.02 -0.02 -0.00 -0.17 -0.08 -0.17 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.24 0.61 0.27 -0.10 0.01 0.08 -0.09 0.20 -0.08 -0.14 -0.08 0.03 0.07 -0.16 -0.14 -0.03 0.03 0.24 0.03 -0.05 -0.02 -0.16 -0.04 0.25 0.07 -0.12 0.23 0.00 -0.15 -0.27 -0.02 -0.05 -0.02 0.23 -0.04 -0.15 0.19 -0.08 -0.36 0.06 0.02 -0.02 0.07 0.05 0.01 0.08 -0.08 -0.12 0.01 0.07 -0.02 -0.02 -0.01 0.05 0.04 -0.03 -0.11 0.00 0.06 0.05 0.11 0.11 0.10 -0.01 -0.01 0.00 0.03 0.00 -0.00 -0.07 0.23 0.34 -0.02 -0.01 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.02 0.02 -0.01 -0.00 -0.01 -0.01 0.00 -0.12 -0.02 0.20 -0.03 -0.03 0.03 0.02 -0.02 0.11 0.03 0.57 0.13 0.05 0.09 0.08 0.01 -0.00 -0.02 0.04 -0.00 0.03 -0.04 -0.01 0.05 0.17 -0.17 -0.03 0.03 0.02 -0.04 -0.00 -0.03 -0.01 0.06 -0.00 -0.08 -0.46 -0.04 0.47 0.00 0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.11 -0.04 0.02 -0.08 0.16 0.08 -0.03 0.06 -0.00 -0.01 0.02 0.05 0.02 -0.05 0.04 0.02 0.05 -0.05 -0.02 -0.03 -0.03 -0.03 -0.02 0.03 -0.01 -0.13 -0.06 0.09 -0.00 0.81 0.01 -0.04 -0.13 0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.28 0.13 0.05 -0.00 0.00 -0.01 0.04 0.01 0.01 0.22 0.03 -0.02 -0.01 0.02 -0.02 0.00 0.00 0.01 0.01 -0.01 -0.03 0.04 0.01 -0.05 -0.24 -0.16 -0.13 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.04 -0.12 -0.07 0.04 -0.08 -0.08 -0.01 -0.14 -0.12 0.08 0.14 -0.07 -0.07 -0.03 0.13 -0.09 0.12 0.14 0.00 0.01 0.00 -0.22 0.08 0.19 0.07 0.03 0.65 0.01 -0.04 -0.09 -0.00 -0.02 -0.00 0.03 -0.03 -0.04 -0.05 -0.09 -0.39 0.00 -0.00 0.00 0.01 0.00 0.01 0.12 -0.22 0.13 0.00 -0.01 0.01 0.01 0.00 0.01 0.03 0.01 -0.00 0.03 0.04 -0.01 -0.19 -0.10 -0.06 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.12 0.03 0.09 0.12 -0.06 -0.15 -0.05 0.13 0.22 -0.06 -0.15 -0.16 0.09 -0.12 0.07 -0.09 0.21 -0.04 -0.05 -0.04 0.08 -0.18 0.40 -0.04 0.10 -0.25 0.02 0.06 0.09 0.01 0.03 0.03 0.01 0.00 -0.07 0.10 0.01 0.16 -0.04 0.00 0.02 -0.01 -0.01 0.01 -0.04 0.12 -0.14 -0.04 -0.00 -0.02 0.03 0.00 -0.02 -0.01 0.01 0.05 0.01 -0.00 0.03 0.01 0.02 -0.03 0.00 -0.00 -0.00 -0.03 -0.02 0.01 -0.46 0.24 0.33 0.11 0.03 0.14 -0.11 0.06 -0.05 -0.04 0.01 -0.11 -0.03 -0.15 -0.00 0.19 0.10 0.05 0.08 0.03 -0.13 0.33 0.05 -0.17 0.04 -0.03 0.30 -0.03 0.14 0.42 0.01 0.04 0.01 -0.09 0.01 0.07 -0.22 0.12 0.24 -0.00 0.00 0.02 -0.11 -0.02 -0.03 0.00 0.09 -0.01 0.03 -0.04 0.05 0.00 -0.00 -0.03 -0.03 0.01 0.08 0.02 -0.03 -0.05 -0.09 -0.09 -0.10 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.41 -0.19 -0.07 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.03 0.02 0.02 -0.02 -0.05 -0.01 0.00 0.17 0.12 -0.18 -0.06 -0.00 0.02 0.01 -0.00 0.08 -0.08 0.00 0.84 0.00 0.03 0.01 0.03 -0.00 -0.02 0.04 -0.02 -0.06 0.02 0.00 0.02 -0.29 0.04 -0.05 0.04 -0.02 0.00 0.07 -0.08 0.12 -0.02 -0.00 -0.05 0.22 0.10 -0.00 0.00 0.01 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 -0.04 -0.02 0.00 -0.07 -0.01 0.00 0.01 0.02 0.02 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.02 0.03 -0.06 -0.02 -0.00 -0.02 -0.01 0.01 0.27 0.02 0.04 -0.05 0.21 0.00 0.01 -0.00 0.00 0.00 0.00 -0.06 0.05 0.03 0.49 -0.35 -0.41 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.12 -0.40 0.37 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.02 -0.03 -0.03 -0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.13 0.07 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.05 0.63 0.43 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.03 -0.10 -0.03 -0.05 -0.04 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.03 -0.10 -0.21 -0.20 -0.00 -0.00 0.00 0.30 -0.37 0.24 0.01 0.01 0.02 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 0.07 -0.05 -0.00 0.02 0.01 -0.01 -0.02 -0.09 0.12 -0.29 -0.18 -0.29 -0.08 0.21 -0.08 0.30 -0.21 0.29 0.10 0.23 -0.07 -0.08 0.14 0.43 0.08 0.14 -0.01 0.04 0.07 -0.01 -0.05 0.10 0.00 -0.01 -0.00 -0.05 0.01 0.02 0.01 -0.01 0.04 0.02 -0.01 -0.00 0.09 0.04 0.06 -0.16 -0.02 0.01 -0.03 0.07 -0.07 -0.00 -0.00 -0.00 0.08 0.02 -0.04 0.01 -0.01 -0.01 -0.06 -0.04 -0.06 0.00 0.00 0.00 0.01 -0.00 0.00 0.27 0.02 0.20 -0.03 -0.03 0.01 -0.00 0.01 0.01 0.02 0.01 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.34 -0.09 0.66 -0.03 0.00 -0.02 0.00 -0.00 0.00 -0.05 -0.09 0.33 -0.01 -0.05 -0.00 -0.01 -0.00 0.00 -0.02 0.00 0.01 0.03 -0.02 -0.02 0.38 0.08 0.13 0.01 0.01 -0.00 -0.02 0.11 -0.24 -0.04 0.01 -0.02 0.17 0.05 -0.16 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.04 0.01 0.00 0.07 0.04 0.02 0.23 0.12 0.05 -0.01 -0.02 -0.02 -0.08 -0.02 0.03 -0.01 -0.02 0.02 -0.07 0.01 -0.04 -0.08 -0.02 0.17 0.34 0.01 0.13 -0.00 0.03 0.05 -0.01 -0.01 0.05 -0.00 -0.02 -0.01 0.05 0.02 -0.01 0.15 -0.04 -0.06 -0.00 -0.00 -0.01 0.11 0.02 0.05 -0.21 -0.01 -0.05 0.02 0.03 -0.12 -0.01 0.00 -0.00 0.02 0.00 -0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.05 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.69 -0.30 -0.23 0.02 -0.02 0.25 0.01 -0.04 -0.04 0.04 0.02 -0.03 -0.02 0.06 -0.06 -0.11 -0.04 -0.01 -0.02 -0.02 -0.01 0.03 0.33 -0.22 -0.01 0.09 0.09 0.01 -0.02 -0.04 0.01 0.02 0.01 0.06 -0.02 0.02 -0.01 0.00 -0.09 0.00 0.00 0.01 0.03 -0.10 -0.10 -0.57 0.27 -0.29 -0.04 -0.00 0.11 0.00 0.01 0.00 -0.04 -0.01 -0.02 0.02 -0.02 -0.00 -0.06 -0.03 -0.10 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.39 0.15 0.12 0.09 0.01 0.13 0.00 -0.03 -0.03 -0.00 -0.00 -0.00 -0.02 0.03 -0.03 -0.06 -0.01 0.01 0.02 0.04 -0.00 -0.09 -0.15 -0.27 0.00 -0.12 -0.14 0.01 0.02 -0.02 -0.01 -0.03 -0.02 -0.01 0.01 -0.03 0.01 0.04 0.14 -0.01 -0.00 0.00 0.02 0.07 0.06 0.74 -0.29 0.26 0.09 -0.04 -0.12 0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.03 0.01 -0.00 0.13 0.06 0.12 -0.00 0.00 0.01 0.03 0.02 -0.01 0.14 0.07 0.06 0.01 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 -0.12 -0.19 0.10 0.00 -0.06 -0.01 0.00 -0.02 -0.03 -0.01 -0.10 0.04 0.06 0.12 0.08 -0.01 0.00 -0.01 0.01 0.00 0.03 0.02 0.01 -0.00 0.08 -0.44 -0.37 0.15 -0.07 0.06 -0.38 0.18 0.55 -0.01 0.02 0.01 0.06 0.01 -0.11 -0.01 0.00 -0.00 0.03 0.01 0.02 0.02 -0.01 -0.02 -0.14 -0.07 0.02 -0.05 -0.02 -0.02 0.38 -0.26 -0.22 -0.06 0.12 0.08 -0.08 -0.01 0.05 -0.04 0.05 -0.02 -0.05 -0.03 0.00 -0.01 -0.03 0.05 -0.36 0.30 -0.02 0.02 0.01 0.06 0.00 -0.02 -0.03 0.01 0.01 0.00 -0.00 -0.03 0.01 -0.15 0.03 -0.04 -0.01 0.00 -0.01 0.06 -0.06 -0.01 -0.03 0.16 -0.11 -0.07 0.06 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.10 -0.06 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.56 0.19 0.15 0.05 0.38 -0.15 0.01 -0.07 -0.03 -0.03 -0.03 0.03 0.01 -0.09 0.06 -0.04 -0.06 0.02 -0.01 -0.01 0.07 -0.34 0.19 -0.20 -0.01 0.02 -0.04 -0.03 0.02 0.08 0.00 0.01 0.00 0.01 -0.02 0.01 -0.10 0.03 -0.01 0.00 0.01 -0.01 -0.02 -0.01 0.03 -0.01 0.11 -0.09 -0.03 0.04 -0.02 -0.00 -0.01 0.00 0.08 0.02 0.00 0.00 -0.00 0.00 0.02 0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.62 0.33 0.24 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 0.24 0.23 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.10 -0.07 0.03 0.07 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.04 -0.04 -0.29 0.52 0.36 0.00 -0.00 0.00 -0.41 0.20 0.39 0.01 -0.02 -0.01 -0.06 -0.02 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.07 -0.04 0.01 -0.01 0.00 -0.00 -0.04 -0.01 -0.05 0.00 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.02 0.03 0.01 0.00 0.00 0.48 0.74 -0.13 -0.02 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.17 0.16 0.26 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.11 -0.23 0.07 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.01 0.03 0.00 0.02 0.07 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 0.06 -0.01 -0.04 -0.02 -0.01 -0.01 -0.50 0.54 0.45 -0.00 0.00 -0.03 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.13 -0.01 -0.10 0.00 0.00 0.00 -0.01 0.02 -0.00 0.31 0.22 -0.11 0.02 -0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.20 -0.05 -0.07 0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.04 -0.00 -0.00 -0.00 0.06 -0.08 0.63 0.10 -0.29 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 -0.11 0.13 0.30 0.00 -0.00 0.00 0.00 0.01 0.00 -0.19 -0.29 0.21 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 -0.27 -0.18 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.30 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 -0.01 0.00 -0.01 0.04 0.05 -0.04 0.03 -0.04 0.15 -0.07 0.22 0.10 -0.02 0.63 -0.16 0.01 0.05 0.04 0.00 0.00 -0.01 -0.01 0.02 0.04 -0.00 0.01 -0.01 0.10 -0.09 0.05 -0.02 -0.06 0.03 -0.02 -0.01 0.02 -0.04 -0.05 0.02 0.59 0.18 -0.04 -0.01 -0.02 -0.01 0.20 0.14 0.02 -0.01 -0.01 -0.00 0.06 0.02 -0.02 0.07 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 0.00 -0.02 -0.02 -0.03 0.02 0.06 -0.09 0.35 -0.16 0.50 0.23 0.01 -0.28 0.07 -0.01 -0.03 -0.02 0.00 0.01 -0.01 -0.02 0.03 0.07 0.00 -0.00 0.00 -0.05 0.04 -0.02 -0.03 -0.12 0.06 0.01 0.00 -0.01 0.02 0.02 -0.01 -0.26 -0.08 0.02 -0.02 -0.05 -0.02 0.46 0.30 0.04 0.00 0.00 0.00 -0.03 -0.01 0.01 0.19 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 0.02 0.03 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.08 0.02 0.15 0.53 0.43 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.06 -0.01 -0.03 0.00 0.01 -0.00 -0.07 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.05 -0.02 0.62 0.24 -0.20 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 -0.21 -0.41 -0.06 0.01 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.02 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 0.03 -0.03 0.22 0.33 0.13 -0.02 -0.01 0.01 0.35 -0.47 0.52 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 -0.01 -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 -0.04 -0.00 -0.01 0.07 0.08 -0.07 0.54 -0.04 0.32 0.02 -0.09 -0.07 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 -0.03 -0.01 0.02 0.12 -0.16 -0.33 -0.01 -0.01 -0.00 0.19 0.01 0.06 0.39 0.33 -0.24 -0.04 -0.01 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.05 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.24 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 0.01 0.00 0.00 0.27 0.38 -0.27 -0.15 0.01 -0.07 -0.01 0.03 0.02 -0.01 -0.13 0.10 -0.00 -0.02 -0.01 0.01 0.00 -0.01 -0.03 0.04 0.08 -0.04 -0.03 0.00 0.73 0.02 0.19 -0.10 -0.08 0.06 -0.18 0.01 0.13 -0.01 0.01 -0.01 -0.04 -0.01 -0.04 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.04 -0.02 0.01 -0.06 -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 -0.06 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 -0.04 -0.06 0.04 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.06 -0.05 -0.14 -0.59 0.77 -0.00 -0.00 0.00 -0.04 -0.14 0.02 0.00 0.00 0.00 -0.05 -0.03 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 -0.01 -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 0.04 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.03 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.04 -0.02 -0.00 -0.09 0.12 -0.00 -0.00 -0.00 0.63 0.71 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 0.04 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 0.08 0.01 -0.03 0.03 0.03 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -0.03 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.61 0.78 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 0.03 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -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 0.83 -0.36 0.41 -0.01 -0.00 0.01 0.01 0.00 0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.02 -0.02 0.01 0.05 -0.04 -0.00 0.00 0.00 -0.04 -0.04 -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 0.00 -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 0.03 -0.01 0.01 -0.00 0.00 0.00 0.01 0.00 -0.00 0.95 -0.00 0.06 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 -0.03 0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.05 -0.01 -0.00 -0.11 0.25 -0.06 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.85 0.26 -0.06 -0.01 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 -0.03 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.04 -0.04 -0.01 -0.27 0.32 0.16 -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 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.62 0.07 -0.37 -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 -0.02 -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 -0.04 -0.03 -0.01 -0.06 0.46 0.51 -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 0.03 -0.06 -0.01 0.00 -0.00 0.01 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 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 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.43 0.90 -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 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.06 0.01 0.43 0.87 -0.22 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -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 -0.02 0.04 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 -0.26 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -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 0.04 -0.05 0.01 -0.32 0.88 -0.22 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 -0.01 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 -0.00 -0.00 0.00 -0.41 -0.15 0.02 0.01 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 0.01 -0.02 0.00 0.06 -0.03 -0.02 -0.51 0.67 0.32 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 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.59 0.09 -0.33 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 0.03 0.05 0.03 -0.49 -0.53 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 1243.77047 4992.89624 5114.26556 0.99999 0.00343 0.00153 -0.00348 0.99938 0.03506 -0.00141 -0.03507 0.99938 asymmetric 1 0.06964 0.01735 0.01694 1.45102 0.36146 0.35288 451538.2 19.99 27.74 32.87 67.67 70.12 86.53 108.44 138.86 148.36 176.06 227.04 251.58 269.82 301.15 356.71 376.29 444.59 457.91 485.45 496.70 511.96 530.55 545.58 599.88 631.91 635.60 668.61 720.26 722.35 751.97 817.57 869.03 948.72 1068.46 1141.20 1258.57 1373.90 1391.17 1398.66 1584.17 1641.47 1803.25 2079.04 2194.53 2307.77 2324.62 2328.39 2354.84 2402.69 2549.08 2572.01 3546.07 4276.80 4558.39 4900.63 5321.06 5424.93 5481.24 5505.32 5543.11 5565.93 5602.12 5617.84 0.171982 0.191512 0.192456 0.120878 -783.730130 -783.710600 -783.709655 -783.781234 120.175 64.303 150.650 0.000 0.000 0.000 0.889 2.981 41.421 0.889 2.981 31.830 118.398 58.342 77.399 1 0.593 1.986 7.358 2 0.593 1.986 6.707 3 0.593 1.985 6.370 4 0.595 1.979 4.938 5 0.595 1.978 4.868 6 0.597 1.973 4.453 7 0.599 1.965 4.008 8 0.603 1.952 3.524 9 0.605 1.947 3.395 10 0.610 1.930 3.063 11 0.621 1.894 2.576 12 0.627 1.873 2.383 13 0.632 1.857 2.252 14 0.642 1.827 2.050 15 0.662 1.766 1.745 16 0.669 1.743 1.651 17 0.698 1.657 1.368 18 0.705 1.639 1.319 19 0.718 1.601 1.224 20 0.724 1.585 1.188 21 0.731 1.563 1.140 22 0.741 1.536 1.085 23 0.749 1.515 1.042 24 0.780 1.433 0.902 25 0.799 1.385 0.829 26 0.802 1.379 0.821 27 0.822 1.328 0.753 28 0.856 1.249 0.657 29 0.857 1.245 0.653 30 0.878 1.200 0.604 31 0.924 1.100 0.508 32 0.962 1.023 0.443 0.251333e-55 -55.599750 -128.023155 0.320868e+24 23.506327 54.125318 0.134516e-69 -69.871226 -160.884443 1 0.149145e+02 1.173609 2.702335 2 0.107438e+02 1.031156 2.374325 3 0.906716e+01 0.957471 2.204659 4 0.439630e+01 0.643087 1.480763 5 0.424200e+01 0.627570 1.445034 6 0.343352e+01 0.535740 1.233586 7 0.273440e+01 0.436862 1.005911 8 0.212780e+01 0.327930 0.755088 9 0.198904e+01 0.298643 0.687650 10 0.166910e+01 0.222481 0.512282 11 0.128199e+01 0.107884 0.248413 12 0.115066e+01 0.060949 0.140340 13 0.106817e+01 0.028641 0.065949 14 0.949178e+00 -0.022652 -0.052159 15 0.787988e+00 -0.103480 -0.238272 16 0.742091e+00 -0.129543 -0.298283 17 0.612294e+00 -0.213040 -0.490543 18 0.591266e+00 -0.228217 -0.525490 19 0.551226e+00 -0.258670 -0.595610 20 0.536083e+00 -0.270768 -0.623466 21 0.516525e+00 -0.286909 -0.660631 22 0.494137e+00 -0.306152 -0.704942 23 0.477083e+00 -0.321407 -0.740066 24 0.422124e+00 -0.374560 -0.862456 25 0.393855e+00 -0.404664 -0.931772 26 0.390768e+00 -0.408081 -0.939641 27 0.364583e+00 -0.438203 -1.009000 28 0.328134e+00 -0.483949 -1.114333 29 0.326761e+00 -0.485770 -1.118527 30 0.308092e+00 -0.511320 -1.177358 31 0.271317e+00 -0.566523 -1.304468 32 0.246197e+00 -0.608717 -1.401622 0.171732e+10 9.234851 21.264030 1 0.154229e+02 1.188166 2.735853 2 0.112554e+02 1.051360 2.420847 3 0.958094e+01 0.981408 2.259775 4 0.492464e+01 0.692374 1.594251 5 0.477136e+01 0.678642 1.562632 6 0.396974e+01 0.598762 1.378699 7 0.327974e+01 0.515839 1.187763 8 0.268575e+01 0.429066 0.987962 9 0.255092e+01 0.406696 0.936453 10 0.224238e+01 0.350709 0.807537 11 0.187604e+01 0.273243 0.629165 12 0.175460e+01 0.244179 0.562243 13 0.167940e+01 0.225155 0.518438 14 0.157282e+01 0.196679 0.452869 15 0.143323e+01 0.156317 0.359933 16 0.139482e+01 0.144518 0.332764 17 0.129051e+01 0.110761 0.255036 18 0.127434e+01 0.105284 0.242425 19 0.124421e+01 0.094894 0.218502 20 0.123307e+01 0.090986 0.209503 21 0.121889e+01 0.085963 0.197938 22 0.120297e+01 0.080256 0.184796 23 0.119109e+01 0.075945 0.174870 24 0.115436e+01 0.062342 0.143547 25 0.113649e+01 0.055566 0.127946 26 0.113459e+01 0.054838 0.126268 27 0.111881e+01 0.048755 0.112262 28 0.109806e+01 0.040625 0.093542 29 0.109730e+01 0.040327 0.092857 30 0.108730e+01 0.036349 0.083697 31 0.106887e+01 0.028925 0.066602 32 0.105733e+01 0.024209 0.055744 0.100000e+01 0.000000 0.000000 0.926174e+08 7.966692 18.343987 0.201736e+07 6.304784 14.517301 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8677 0.6950 0.7194 3.9950 22.5998 -37.3129 -49.8260 7.6020 1.9062 0.8615 44.1128 -15.7999 -28.3130 7.6020 1.9062 0.8615 139.0349 -6.5507 -11.1729 28.8951 76.4442 29.4243 -8.4612 6.6923 35.1490 -24.2864 -806.8528 -290.3927 -326.3293 442.7089 -140.6222 -22.9364 -14.0125 17.4296 3.3028 -141.8251 -439.5445 -81.9258 72.8007 22.8033 -37.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021115 1.174E-9 7.662E-6 0.1719818 0.1915118 -783.7105996 -783.7096555 -783.781234 27.1881124,-12.6376763,-14.5504361,-10.0592808,-14.3350612,-0.8544288 C01 [X(B1F3H13O6)] -1.3801273 0.3432892 0.6691431 2.0896027 -0.1917762 -0.0836242 -0.2605762 1.8841542 0.0364709 -0.0774769 0.0368336 1.8392221 -0.6681819 0.16123 -0.1520136 0.1923985 -0.6139746 0.2181074 -0.2079688 0.2549975 -0.8343669 -1.3900086 0.1227311 0.0404185 0.0617963 -0.5410297 -0.0787235 -0.0029837 -0.0710188 -0.4781225 -0.5528118 0.0501944 0.0343681 0.1544619 -1.1381363 -0.1504867 0.0597216 -0.1515973 -0.4729591 -1.4611143 0.1950276 0.1524256 0.1854953 -0.4913461 -0.0762567 0.1930487 -0.1309801 -0.8709415 0.7718343 -0.2884203 -0.1443064 -0.3849306 0.5159446 0.1550846 -0.1774189 0.1475672 0.4024398 1.8841376 -0.1707272 0.1138636 -0.1106105 0.2626074 -0.0269263 0.2034814 -0.0348161 0.2808511 0.4757596 -0.0699665 0.0888574 -0.0610921 0.313618 0.0380326 0.0864194 0.0146663 0.3088479 0.4513914 -0.1834142 -0.0464791 -0.1956093 0.4698204 0.0893949 -0.0344221 0.1045823 0.3507255 0.3308735 -0.0182187 0.0290056 -0.0283871 0.3789171 0.0341174 0.0614576 0.0382362 0.2951324 -1.1776605 0.1490408 -0.0598116 0.1376487 -0.4771503 0.082742 -0.0793638 0.1100139 -0.90593 0.3206561 -0.0148007 -0.0500274 -0.0074935 0.3141262 0.01304 -0.0853144 -0.0058378 0.3405446 -1.0980813 -0.2560173 0.2266179 -0.2413588 -0.9041208 -0.0440961 0.2840437 -0.0674674 -0.6582068 0.7466561 0.5504586 0.1222579 0.5709544 1.0127785 0.1278317 0.1760567 0.192648 0.3049101 0.2760423 -0.0428812 0.021593 -0.0662379 0.3304579 -0.1810975 0.07548 -0.1947555 1.0783214 0.9173206 0.2219387 -0.4725322 0.2508155 0.367376 -0.2103162 -0.5744774 -0.2251353 0.7314031 -0.7722192 -0.1016358 -0.0403385 -0.1247451 -0.834334 -0.1240828 -0.0745209 -0.1783218 -0.5683552 0.2869365 -0.0655739 0.0125477 -0.0234258 0.3471312 0.0248178 0.005215 0.034618 0.3575776 -0.6344872 0.0409258 -0.0757328 0.0253195 -0.5481746 -0.0334964 -0.0894744 -0.0040882 -0.8383656 0.3477507 -0.0150263 0.0558758 0.0082988 0.322456 0.0505603 0.0184023 0.0548914 0.2804326 -0.7319147 -0.0534117 0.1467195 -0.0643464 -0.6747044 0.0216587 0.1910141 0.0290451 -0.6623642 0.2869589 -0.0307152 0.0463774 -0.0223989 0.3810335 0.0279235 0.0166538 0.0245854 0.3218961 0.3005592 0.0110382 0.0339377 0.0040234 0.3225497 0.0057005 0.0324272 0.0213335 0.3973079 71.8744685|-1.476343|58.8842126|-2.3968556|-0.3783754|59.0375927 0.000024527 0.000023451 -0.000026836 0.000001286 -0.000006579 0.000009527 -0.000012785 -0.000000452 0.000002594 -0.000003535 -0.000015196 0.000001164 -0.000004717 0.000002050 0.000017600 0.000000043 0.000001468 0.000000062 -0.000005347 -0.000002010 -0.000006300 0.000001711 -0.000000684 -0.000001484 -0.000000823 -0.000000134 0.000000227 0.000003800 0.000001046 0.000000945 -0.000003523 0.000002044 0.000009939 -0.000000162 -0.000000358 -0.000001389 -0.000005233 -0.000010822 -0.000005476 0.000006417 0.000015869 0.000006593 0.000001193 0.000000494 -0.000006201 0.000008272 0.000002381 -0.000000766 0.000000766 -0.000010968 0.000002986 -0.000004060 0.000000163 -0.000004598 0.000002155 -0.000004293 0.000000600 -0.000002515 0.000003103 0.000002361 -0.000013294 -0.000002202 0.000003011 0.000004997 0.000001890 -0.000004352 0.000000827 -0.000000260 -0.000000205 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; 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 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 656.0603987113 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) -0.0195192061 0.000000 1.384526 0.000000 1.421098 2.308589 0.000000 1.394203 2.294305 2.315999 0.000000 1.511929 2.378055 2.343605 2.345931 0.000000 2.747488 3.523713 1.645457 2.957285 3.845926 0.000000 2.251499 2.655854 3.358427 2.857892 1.116792 4.858380 0.000000 3.165341 2.040573 4.321393 3.657611 3.558481 5.527149 3.121817 0.000000 3.050712 3.756817 3.350241 1.877693 4.149907 2.971626 4.720865 5.081552 0.000000 6.278880 6.550190 5.167294 6.433768 7.499838 3.755022 8.474546 8.355333 5.724911 0.000000 3.358764 3.381470 4.578553 3.787593 2.416780 6.065996 1.301407 2.999666 5.591548 9.617421 0.000000 3.956881 4.117232 5.216166 4.093475 3.006488 6.607854 1.945315 3.647965 5.774763 10.228865 0.964041 0.000000 3.569366 4.305671 2.613134 3.474252 4.714844 0.989040 5.700272 6.239899 2.909177 3.188912 6.883335 7.361275 0.000000 3.522208 4.269086 2.953726 3.030725 4.728319 1.643802 5.608692 6.048888 2.002116 3.844688 6.711178 7.086404 1.043258 0.000000 3.439855 3.074855 4.735961 3.866153 2.894665 6.183661 1.895681 2.158838 5.604917 9.560627 1.000192 1.602966 6.979486 6.774152 0.000000 4.216365 4.703921 3.213141 4.234613 5.457342 1.660450 6.421967 6.594629 3.602772 2.238221 7.574058 8.113790 1.012218 1.720881 7.578264 0.000000 3.731626 4.408768 3.709163 2.737335 4.906359 2.874043 5.577988 5.849361 0.972320 5.059634 6.508626 6.725537 2.491638 1.456427 6.515862 3.071601 0.000000 4.521082 5.276169 4.531388 3.398158 5.557339 3.656330 6.190963 6.623615 1.573188 5.598077 7.082614 7.189811 3.165638 2.146622 7.143595 3.751073 0.963801 0.000000 3.759023 2.838421 5.016947 4.151397 3.830552 6.300361 3.124628 0.967391 5.645899 9.274336 2.600585 3.125452 7.025756 6.787783 1.620825 7.449985 6.483829 7.188742 0.000000 4.615553 3.561333 5.796515 5.070856 4.690832 7.073340 3.970896 1.561852 6.506563 9.860319 3.331015 3.836516 7.800017 7.594212 2.342399 8.149086 7.312036 8.035261 0.962696 0.000000 5.468021 5.678500 4.459403 5.594286 6.763048 3.085261 7.693757 7.445692 4.915206 0.963997 8.798541 9.403986 2.559176 3.139663 8.699145 1.547998 4.305011 4.934760 8.365195 8.953185 0.000000 5.752286 5.738266 4.882591 5.897407 7.125346 3.681933 7.977607 7.341218 5.237270 1.557992 9.001472 9.633029 3.253861 3.688092 8.795902 2.269974 4.666150 5.337215 8.286071 8.795268 0.963611 0.000000 2.099281 2.858160 2.413806 3.153489 0.965601 3.974553 1.731148 4.114556 4.860832 7.507652 2.921829 3.590434 4.908401 5.114269 3.453064 5.602306 5.521258 6.195955 4.407026 5.176436 6.846188 7.250074 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:-.5611,-.017,-.4239;-.9901,1.0747,.3116;.5706,.3218,-1.2137;-.2784,-1.1045,.4013;-1.6351,-.4487,-1.3966;2.1488,.0009,-.8761;-2.6833,-.4848,-1.0129;-2.6598,1.4811,1.412;1.2184,-1.8004,1.2964;5.5024,1.6124,-.3693;-3.8907,-.4467,-.5287;-4.307,-1.2861,-.3017;2.9919,-.3499,-.4963;2.7481,-.987,.293;-3.9271,.166,.261;3.6313,.3911,-.2381;2.1879,-1.792,1.3697;2.4891,-2.6819,1.5846;-3.5755,1.1764,1.4786;-4.1065,1.9013,1.8242;4.6693,1.4886,.0998;4.6258,2.146,.803;-1.5765,-.023,-2.2613; 1.4510243 0.3614618 0.3528837 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111482608 -783.902111483 1 7.815383718081e+02 -3.158964707572e+03 9.374833447763e+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. PT35.600S Wed Jun 28 10:17:55 2023 -24.79919 -24.78632 -24.77906 -19.34253 -19.31306 -19.30552 -19.29831 -19.28937 -19.26627 -7.01119 -1.34875 -1.30822 -1.29858 -1.24667 -1.21189 -1.19338 -1.18552 -1.17694 -1.15232 -0.76183 -0.75058 -0.73991 -0.73070 -0.71584 -0.70847 -0.70532 -0.68498 -0.66875 -0.64887 -0.64479 -0.59983 -0.58836 -0.56981 -0.56322 -0.55562 -0.55011 -0.54195 -0.53968 -0.53376 -0.52051 -0.51253 -0.49922 -0.49778 -0.49342 -0.48731 -0.46046 -0.13548 -0.12263 -0.10415 -0.09412 -0.07842 -0.05535 -0.04783 -0.04376 -0.03192 -0.02083 -0.00445 0.00184 0.00512 0.00996 0.02202 0.02534 0.03064 0.03455 0.03603 0.05028 0.05455 0.05749 0.06823 0.07083 0.07428 0.07696 0.08595 0.09028 0.09479 0.09973 0.11314 0.12658 0.13001 0.13807 0.13828 0.14371 0.14579 0.15155 0.16902 0.17158 0.18086 0.18357 0.19029 0.19650 0.20822 0.21643 0.23289 0.23854 0.24627 0.26518 0.28216 0.30927 0.31860 0.33780 0.34472 0.35512 0.36304 0.36871 0.37152 0.38295 0.38733 0.39268 0.39582 0.40334 0.41893 0.42711 0.44588 0.46182 0.47351 0.48662 0.51218 0.52123 0.52952 0.62751 0.74928 0.75727 0.77740 0.79418 0.79459 0.81502 0.82232 0.83588 0.84862 0.86708 0.87513 0.87777 0.88184 0.89829 0.90871 0.91586 0.92802 0.94703 0.96638 1.02682 1.05479 1.07281 1.09130 1.10071 1.12671 1.13285 1.14392 1.16695 1.18855 1.20054 1.21201 1.22449 1.23086 1.23790 1.24990 1.25847 1.26816 1.28144 1.28974 1.29502 1.30486 1.31267 1.31475 1.32426 1.33985 1.34666 1.36543 1.37634 1.39132 1.43458 1.44782 1.46250 1.48480 1.50742 1.52552 1.59253 1.61343 1.62945 1.67200 1.72455 1.75162 1.75761 1.77989 1.81774 1.85938 1.86779 1.87364 1.88144 1.88635 1.89930 1.90687 1.93281 1.96768 2.04682 2.07270 2.08368 2.09305 2.11076 2.14693 2.17794 2.18335 2.21175 2.25454 2.29295 2.33144 2.36599 2.39100 2.42873 2.47502 2.50816 2.52116 2.54336 2.58397 2.58836 2.61943 2.69327 2.88853 2.95596 2.96934 2.98328 2.99852 3.01972 3.03809 3.04279 3.08058 3.10776 3.13229 3.14183 3.15521 3.17051 3.18936 3.19845 3.30541 3.48209 3.50663 3.52452 3.55475 3.57528 3.63095 3.63282 3.65257 3.65927 3.67374 3.67838 3.69090 3.69543 3.70297 3.71413 3.72341 3.73760 3.74467 3.76070 3.78658 3.83740 3.86500 3.94801 4.10201 4.12310 4.23623 4.51628 4.53718 4.76610 4.79589 4.81891 4.84145 4.87314 4.91212 5.12014 5.13968 5.20206 5.22068 5.34290 5.46032 5.47926 5.50389 5.53702 5.58017 5.66990 5.75317 6.16525 6.17910 6.20217 6.27326 6.30244 6.34620 6.39151 6.49145 6.52485 14.40407 49.67931 49.71785 49.72382 49.73897 49.74941 49.77957 66.68672 66.69631 66.70620 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 0.967640 -0.347412 -0.463013 -0.366088 -0.772993 0.388889 0.596410 0.317027 0.348024 0.329998 -0.657911 0.317374 -0.612767 0.484953 0.447548 0.560419 -0.601862 0.327317 -0.610274 0.319347 -0.635617 0.324849 0.338143 1.00000 3.8677 0.6950 0.7194 3.9950 22.5998 -37.3129 -49.8260 7.6020 1.9062 0.8615 44.1128 -15.7999 -28.3130 7.6020 1.9062 0.8615 139.0349 -6.5506 -11.1729 28.8951 76.4442 29.4243 -8.4612 6.6923 35.1490 -24.2864 -806.8529 -290.3927 -326.3293 442.7088 -140.6222 -22.9365 -14.0124 17.4296 3.3028 -141.8251 -439.5445 -81.9258 72.8007 22.8033 -37.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF4 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=1.376e-09 Dipole=-1.3801272,0.3432888,0.6691436 Quadrupole=27.1881107,-12.6376749,-14.5504358,-10.0592827,-14.3350613,-0.8544292 PG=C01 [X(B1F3H13O6)] 0 0.5046493928 -0.3516902274 -0.4187894443 0 0.9588413879 -1.0749962605 0.6709125408 0 -0.8564443231 -0.6552882057 -0.6922337006 0 0.6743997217 1.0183570823 -0.2239609139 0 1.2759154072 -0.7353796723 -1.6613114614 0 -2.175978291 0.2316457138 -0.2683153372 0 2.3827360116 -0.8435751481 -1.5590041537 0 2.799553746 -1.4224629148 1.4802217193 0 -0.3339104672 2.4461912266 0.4618457354 0 -5.4178541315 0.0828836821 1.6206802339 0 3.6579228375 -1.016818033 -1.3652393099 0 4.2547103349 -0.3287390688 -1.6810973346 0 -2.7894676414 0.9458833682 0.034497086 0 -2.2112043339 1.7635656084 0.3267196622 0 3.8394399346 -1.1950987318 -0.3979483524 0 -3.4274603862 0.6223175511 0.7506363773 0 -1.2197771873 2.7576248979 0.71414552 0 -1.2901921356 3.6947752113 0.500363353 0 3.7268833551 -1.4052348254 1.2052510832 0 4.2142584678 -2.0215055135 1.7615413865 0 -4.4715001413 0.1501826356 1.7914857307 0 -4.3176910988 -0.1063671371 2.7074940435 0 0.8817366145 -1.4623528882 -2.1598277727 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 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 656.0603987113 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) -0.0195192061 0.000000 1.384526 0.000000 1.421098 2.308589 0.000000 1.394203 2.294305 2.315999 0.000000 1.511929 2.378055 2.343605 2.345931 0.000000 2.747488 3.523713 1.645457 2.957285 3.845926 0.000000 2.251499 2.655854 3.358427 2.857892 1.116792 4.858380 0.000000 3.165341 2.040573 4.321393 3.657611 3.558481 5.527149 3.121817 0.000000 3.050712 3.756817 3.350241 1.877693 4.149907 2.971626 4.720865 5.081552 0.000000 6.278880 6.550190 5.167294 6.433768 7.499838 3.755022 8.474546 8.355333 5.724911 0.000000 3.358764 3.381470 4.578553 3.787593 2.416780 6.065996 1.301407 2.999666 5.591548 9.617421 0.000000 3.956881 4.117232 5.216166 4.093475 3.006488 6.607854 1.945315 3.647965 5.774763 10.228865 0.964041 0.000000 3.569366 4.305671 2.613134 3.474252 4.714844 0.989040 5.700272 6.239899 2.909177 3.188912 6.883335 7.361275 0.000000 3.522208 4.269086 2.953726 3.030725 4.728319 1.643802 5.608692 6.048888 2.002116 3.844688 6.711178 7.086404 1.043258 0.000000 3.439855 3.074855 4.735961 3.866153 2.894665 6.183661 1.895681 2.158838 5.604917 9.560627 1.000192 1.602966 6.979486 6.774152 0.000000 4.216365 4.703921 3.213141 4.234613 5.457342 1.660450 6.421967 6.594629 3.602772 2.238221 7.574058 8.113790 1.012218 1.720881 7.578264 0.000000 3.731626 4.408768 3.709163 2.737335 4.906359 2.874043 5.577988 5.849361 0.972320 5.059634 6.508626 6.725537 2.491638 1.456427 6.515862 3.071601 0.000000 4.521082 5.276169 4.531388 3.398158 5.557339 3.656330 6.190963 6.623615 1.573188 5.598077 7.082614 7.189811 3.165638 2.146622 7.143595 3.751073 0.963801 0.000000 3.759023 2.838421 5.016947 4.151397 3.830552 6.300361 3.124628 0.967391 5.645899 9.274336 2.600585 3.125452 7.025756 6.787783 1.620825 7.449985 6.483829 7.188742 0.000000 4.615553 3.561333 5.796515 5.070856 4.690832 7.073340 3.970896 1.561852 6.506563 9.860319 3.331015 3.836516 7.800017 7.594212 2.342399 8.149086 7.312036 8.035261 0.962696 0.000000 5.468021 5.678500 4.459403 5.594286 6.763048 3.085261 7.693757 7.445692 4.915206 0.963997 8.798541 9.403986 2.559176 3.139663 8.699145 1.547998 4.305011 4.934760 8.365195 8.953185 0.000000 5.752286 5.738266 4.882591 5.897407 7.125346 3.681933 7.977607 7.341218 5.237270 1.557992 9.001472 9.633029 3.253861 3.688092 8.795902 2.269974 4.666150 5.337215 8.286071 8.795268 0.963611 0.000000 2.099281 2.858160 2.413806 3.153489 0.965601 3.974553 1.731148 4.114556 4.860832 7.507652 2.921829 3.590434 4.908401 5.114269 3.453064 5.602306 5.521258 6.195955 4.407026 5.176436 6.846188 7.250074 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:-.5611,-.017,-.4239;-.9901,1.0747,.3116;.5706,.3218,-1.2137;-.2784,-1.1045,.4013;-1.6351,-.4487,-1.3966;2.1488,.0009,-.8761;-2.6833,-.4848,-1.0129;-2.6598,1.4811,1.412;1.2184,-1.8004,1.2964;5.5024,1.6124,-.3693;-3.8907,-.4467,-.5287;-4.307,-1.2861,-.3017;2.9919,-.3499,-.4963;2.7481,-.987,.293;-3.9271,.166,.261;3.6313,.3911,-.2381;2.1879,-1.792,1.3697;2.4891,-2.6819,1.5846;-3.5755,1.1764,1.4786;-4.1065,1.9013,1.8242;4.6693,1.4886,.0998;4.6258,2.146,.803;-1.5765,-.023,-2.2613; 1.4510243 0.3614618 0.3528837 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= 2.54D-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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902111482608 -783.902111483 1 7.815383718081e+02 -3.158964707572e+03 9.374833447763e+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. PT800.800S Wed Jun 28 10:19:49 2023 -24.79919 -24.78632 -24.77906 -19.34253 -19.31306 -19.30552 -19.29831 -19.28937 -19.26627 -7.01119 -1.34875 -1.30822 -1.29858 -1.24667 -1.21189 -1.19338 -1.18552 -1.17694 -1.15232 -0.76183 -0.75058 -0.73991 -0.73070 -0.71584 -0.70847 -0.70532 -0.68498 -0.66875 -0.64887 -0.64479 -0.59983 -0.58836 -0.56981 -0.56322 -0.55562 -0.55011 -0.54195 -0.53968 -0.53376 -0.52051 -0.51253 -0.49922 -0.49778 -0.49342 -0.48731 -0.46046 -0.13548 -0.12263 -0.10415 -0.09412 -0.07842 -0.05535 -0.04783 -0.04376 -0.03192 -0.02083 -0.00445 0.00184 0.00512 0.00996 0.02202 0.02534 0.03064 0.03455 0.03603 0.05028 0.05455 0.05749 0.06823 0.07083 0.07428 0.07696 0.08595 0.09028 0.09479 0.09973 0.11314 0.12658 0.13001 0.13807 0.13828 0.14371 0.14579 0.15155 0.16902 0.17158 0.18086 0.18357 0.19029 0.19650 0.20822 0.21643 0.23289 0.23854 0.24627 0.26518 0.28216 0.30927 0.31860 0.33780 0.34472 0.35512 0.36304 0.36871 0.37152 0.38295 0.38733 0.39268 0.39582 0.40334 0.41893 0.42711 0.44588 0.46182 0.47351 0.48662 0.51218 0.52123 0.52952 0.62751 0.74928 0.75727 0.77740 0.79418 0.79459 0.81502 0.82232 0.83588 0.84862 0.86708 0.87513 0.87777 0.88184 0.89829 0.90871 0.91586 0.92802 0.94703 0.96638 1.02682 1.05479 1.07281 1.09130 1.10071 1.12671 1.13285 1.14392 1.16695 1.18855 1.20054 1.21201 1.22449 1.23086 1.23790 1.24990 1.25847 1.26816 1.28144 1.28974 1.29502 1.30486 1.31267 1.31475 1.32426 1.33985 1.34666 1.36543 1.37634 1.39132 1.43458 1.44782 1.46250 1.48480 1.50742 1.52552 1.59253 1.61343 1.62945 1.67200 1.72455 1.75162 1.75761 1.77989 1.81774 1.85938 1.86779 1.87364 1.88144 1.88635 1.89930 1.90687 1.93281 1.96768 2.04682 2.07270 2.08368 2.09305 2.11076 2.14693 2.17794 2.18335 2.21175 2.25454 2.29295 2.33144 2.36599 2.39100 2.42873 2.47502 2.50816 2.52116 2.54336 2.58397 2.58836 2.61943 2.69327 2.88853 2.95596 2.96934 2.98328 2.99852 3.01972 3.03809 3.04279 3.08058 3.10776 3.13229 3.14183 3.15521 3.17051 3.18936 3.19845 3.30541 3.48209 3.50663 3.52452 3.55475 3.57528 3.63095 3.63282 3.65257 3.65927 3.67374 3.67838 3.69090 3.69543 3.70297 3.71413 3.72341 3.73760 3.74467 3.76070 3.78658 3.83740 3.86500 3.94801 4.10201 4.12310 4.23623 4.51628 4.53718 4.76610 4.79589 4.81891 4.84145 4.87314 4.91212 5.12014 5.13968 5.20206 5.22068 5.34290 5.46032 5.47926 5.50389 5.53702 5.58017 5.66990 5.75317 6.16525 6.17910 6.20217 6.27326 6.30244 6.34620 6.39151 6.49145 6.52485 14.40407 49.67931 49.71785 49.72382 49.73897 49.74941 49.77957 66.68672 66.69631 66.70620 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 0.967640 -0.347412 -0.463013 -0.366088 -0.772993 0.388889 0.596410 0.317027 0.348024 0.329998 -0.657911 0.317374 -0.612767 0.484953 0.447548 0.560419 -0.601862 0.327317 -0.610274 0.319347 -0.635617 0.324849 0.338143 1.00000 3.8677 0.6950 0.7194 3.9950 22.5998 -37.3129 -49.8260 7.6020 1.9062 0.8615 44.1128 -15.7999 -28.3130 7.6020 1.9062 0.8615 139.0349 -6.5506 -11.1729 28.8951 76.4442 29.4243 -8.4612 6.6923 35.1490 -24.2864 -806.8529 -290.3927 -326.3293 442.7088 -140.6222 -22.9365 -14.0124 17.4296 3.3028 -141.8251 -439.5445 -81.9258 72.8007 22.8033 -37.3898 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF4 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021115 RMSD=1.376e-09 Dipole=-1.3801272,0.3432888,0.6691436 Quadrupole=27.1881107,-12.6376749,-14.5504358,-10.0592827,-14.3350613,-0.8544292 PG=C01 [X(B1F3H13O6)] 0 0.5046493928 -0.3516902274 -0.4187894443 0 0.9588413879 -1.0749962605 0.6709125408 0 -0.8564443231 -0.6552882057 -0.6922337006 0 0.6743997217 1.0183570823 -0.2239609139 0 1.2759154072 -0.7353796723 -1.6613114614 0 -2.175978291 0.2316457138 -0.2683153372 0 2.3827360116 -0.8435751481 -1.5590041537 0 2.799553746 -1.4224629148 1.4802217193 0 -0.3339104672 2.4461912266 0.4618457354 0 -5.4178541315 0.0828836821 1.6206802339 0 3.6579228375 -1.016818033 -1.3652393099 0 4.2547103349 -0.3287390688 -1.6810973346 0 -2.7894676414 0.9458833682 0.034497086 0 -2.2112043339 1.7635656084 0.3267196622 0 3.8394399346 -1.1950987318 -0.3979483524 0 -3.4274603862 0.6223175511 0.7506363773 0 -1.2197771873 2.7576248979 0.71414552 0 -1.2901921356 3.6947752113 0.500363353 0 3.7268833551 -1.4052348254 1.2052510832 0 4.2142584678 -2.0215055135 1.7615413865 0 -4.4715001413 0.1501826356 1.7914857307 0 -4.3176910988 -0.1063671371 2.7074940435 0 0.8817366145 -1.4623528882 -2.1598277727 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 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:.5046,-.3517,-.4188;.9588,-1.075,.6709;-.8564,-.6553,-.6922;.6744,1.0184,-.224;1.2759,-.7354,-1.6613;-2.176,.2316,-.2683;2.3827,-.8436,-1.559;2.7996,-1.4225,1.4802;-.3339,2.4462,.4618;-5.4179,.0829,1.6207;3.6579,-1.0168,-1.3652;4.2547,-.3287,-1.6811;-2.7895,.9459,.0345;-2.2112,1.7636,.3267;3.8394,-1.1951,-.3979;-3.4275,.6223,.7506;-1.2198,2.7576,.7141;-1.2902,3.6948,.5004;3.7269,-1.4052,1.2053;4.2143,-2.0215,1.7615;-4.4715,.1502,1.7915;-4.3177,-.1064,2.7075;.8817,-1.4624,-2.1598; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 46 656.0603987113 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) -0.0195192061 0.000000 1.384526 0.000000 1.421098 2.308589 0.000000 1.394203 2.294305 2.315999 0.000000 1.511929 2.378055 2.343605 2.345931 0.000000 2.747488 3.523713 1.645457 2.957285 3.845926 0.000000 2.251499 2.655854 3.358427 2.857892 1.116792 4.858380 0.000000 3.165341 2.040573 4.321393 3.657611 3.558481 5.527149 3.121817 0.000000 3.050712 3.756817 3.350241 1.877693 4.149907 2.971626 4.720865 5.081552 0.000000 6.278880 6.550190 5.167294 6.433768 7.499838 3.755022 8.474546 8.355333 5.724911 0.000000 3.358764 3.381470 4.578553 3.787593 2.416780 6.065996 1.301407 2.999666 5.591548 9.617421 0.000000 3.956881 4.117232 5.216166 4.093475 3.006488 6.607854 1.945315 3.647965 5.774763 10.228865 0.964041 0.000000 3.569366 4.305671 2.613134 3.474252 4.714844 0.989040 5.700272 6.239899 2.909177 3.188912 6.883335 7.361275 0.000000 3.522208 4.269086 2.953726 3.030725 4.728319 1.643802 5.608692 6.048888 2.002116 3.844688 6.711178 7.086404 1.043258 0.000000 3.439855 3.074855 4.735961 3.866153 2.894665 6.183661 1.895681 2.158838 5.604917 9.560627 1.000192 1.602966 6.979486 6.774152 0.000000 4.216365 4.703921 3.213141 4.234613 5.457342 1.660450 6.421967 6.594629 3.602772 2.238221 7.574058 8.113790 1.012218 1.720881 7.578264 0.000000 3.731626 4.408768 3.709163 2.737335 4.906359 2.874043 5.577988 5.849361 0.972320 5.059634 6.508626 6.725537 2.491638 1.456427 6.515862 3.071601 0.000000 4.521082 5.276169 4.531388 3.398158 5.557339 3.656330 6.190963 6.623615 1.573188 5.598077 7.082614 7.189811 3.165638 2.146622 7.143595 3.751073 0.963801 0.000000 3.759023 2.838421 5.016947 4.151397 3.830552 6.300361 3.124628 0.967391 5.645899 9.274336 2.600585 3.125452 7.025756 6.787783 1.620825 7.449985 6.483829 7.188742 0.000000 4.615553 3.561333 5.796515 5.070856 4.690832 7.073340 3.970896 1.561852 6.506563 9.860319 3.331015 3.836516 7.800017 7.594212 2.342399 8.149086 7.312036 8.035261 0.962696 0.000000 5.468021 5.678500 4.459403 5.594286 6.763048 3.085261 7.693757 7.445692 4.915206 0.963997 8.798541 9.403986 2.559176 3.139663 8.699145 1.547998 4.305011 4.934760 8.365195 8.953185 0.000000 5.752286 5.738266 4.882591 5.897407 7.125346 3.681933 7.977607 7.341218 5.237270 1.557992 9.001472 9.633029 3.253861 3.688092 8.795902 2.269974 4.666150 5.337215 8.286071 8.795268 0.963611 0.000000 2.099281 2.858160 2.413806 3.153489 0.965601 3.974553 1.731148 4.114556 4.860832 7.507652 2.921829 3.590434 4.908401 5.114269 3.453064 5.602306 5.521258 6.195955 4.407026 5.176436 6.846188 7.250074 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:-.5611,-.017,-.4239;-.9901,1.0747,.3116;.5706,.3218,-1.2137;-.2784,-1.1045,.4013;-1.6351,-.4487,-1.3966;2.1488,.0009,-.8761;-2.6833,-.4848,-1.0129;-2.6598,1.4811,1.412;1.2184,-1.8004,1.2964;5.5024,1.6124,-.3693;-3.8907,-.4467,-.5287;-4.307,-1.2861,-.3017;2.9919,-.3499,-.4963;2.7481,-.987,.293;-3.9271,.166,.261;3.6313,.3911,-.2381;2.1879,-1.792,1.3697;2.4891,-2.6819,1.5846;-3.5755,1.1764,1.4786;-4.1065,1.9013,1.8242;4.6693,1.4886,.0998;4.6258,2.146,.803;-1.5765,-.023,-2.2613; 1.4510243 0.3614618 0.3528837 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= 5.42D-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= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907472815770 -783.925893126075 -0.018420310305 -783.944477808798 -0.018584682723 -783.944663310525 -0.000185501726 -783.944675162153 -0.000011851628 -783.944676157484 -0.000000995331 -783.944676206283 -0.000000048799 -783.944676215770 -0.000000009487 -783.944676215877 -0.000000000107 -783.944676216 9 7.814140409571e+02 -3.159099277806e+03 9.376996811274e+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. PT830.500S Wed Jun 28 10:21:34 2023 -24.79701 -24.78386 -24.77655 -19.34152 -19.31096 -19.30487 -19.29746 -19.28884 -19.26548 -7.00001 -1.34436 -1.30460 -1.29466 -1.24485 -1.20935 -1.19190 -1.18357 -1.17511 -1.15045 -0.75958 -0.74828 -0.73674 -0.72796 -0.71422 -0.70611 -0.70357 -0.68233 -0.66572 -0.64539 -0.64142 -0.59884 -0.58711 -0.56868 -0.56157 -0.55413 -0.54907 -0.54133 -0.53884 -0.53247 -0.51969 -0.51147 -0.49884 -0.49825 -0.49345 -0.48737 -0.46060 -0.13538 -0.12272 -0.10436 -0.09445 -0.07877 -0.05663 -0.04918 -0.04465 -0.03272 -0.02196 -0.00613 0.00010 0.00339 0.00746 0.02016 0.02382 0.02877 0.03320 0.03381 0.04805 0.05015 0.05482 0.06378 0.06853 0.07166 0.07374 0.08145 0.08670 0.08985 0.09242 0.10606 0.11911 0.12604 0.13147 0.13433 0.13999 0.14399 0.14614 0.16322 0.16634 0.17174 0.17962 0.18131 0.19100 0.20227 0.20996 0.21544 0.22619 0.23523 0.24811 0.26445 0.27457 0.28250 0.29755 0.30749 0.31629 0.32451 0.33932 0.34399 0.34963 0.35082 0.36120 0.36639 0.37337 0.37676 0.38969 0.40190 0.40360 0.41388 0.42187 0.44307 0.45236 0.46078 0.46469 0.47806 0.49002 0.49840 0.51013 0.52100 0.54104 0.55376 0.56321 0.57180 0.58170 0.59684 0.59694 0.60771 0.63222 0.63584 0.65425 0.66595 0.67213 0.68219 0.68542 0.70525 0.72523 0.73510 0.74207 0.74807 0.76408 0.77187 0.78003 0.79136 0.81828 0.82609 0.83390 0.83603 0.85104 0.86270 0.86499 0.87622 0.88757 0.89276 0.89967 0.91308 0.92422 0.92631 0.93759 0.95334 0.96113 0.96495 0.97817 0.99018 0.99349 1.00190 1.01011 1.01526 1.02955 1.03868 1.04451 1.05304 1.06653 1.07840 1.07950 1.09866 1.10353 1.11090 1.11323 1.11934 1.13278 1.14169 1.15368 1.18003 1.18512 1.19039 1.20297 1.20629 1.21760 1.24006 1.25245 1.25450 1.26233 1.26673 1.27218 1.28873 1.30312 1.32219 1.32782 1.33654 1.34094 1.35574 1.36600 1.37371 1.38889 1.40350 1.41081 1.42407 1.43521 1.43763 1.45797 1.48059 1.49088 1.50405 1.52037 1.52646 1.54322 1.55527 1.55913 1.57188 1.58780 1.61554 1.63941 1.64736 1.65745 1.67316 1.68841 1.72533 1.76195 1.78634 1.80646 1.84292 1.86423 1.91550 1.96347 1.98328 2.00569 2.06142 2.08300 2.09951 2.12225 2.14797 2.19425 2.19907 2.34852 2.36525 2.43786 2.48845 2.54355 2.54362 2.56469 2.58145 2.58899 2.60111 2.63029 2.63626 2.65585 2.66366 2.69020 2.72588 2.75557 2.76931 2.80709 2.81482 2.85255 2.89096 2.95261 2.98227 3.01187 3.02716 3.05420 3.08085 3.08485 3.11178 3.11932 3.12278 3.14446 3.16288 3.16712 3.17465 3.19097 3.21274 3.23507 3.24969 3.26195 3.26552 3.27978 3.28461 3.29550 3.32136 3.33366 3.34996 3.36144 3.38118 3.38243 3.44233 3.45528 3.54004 3.60943 3.62405 3.65826 3.66351 3.67018 3.77314 3.81551 3.82014 3.83103 3.84915 3.84961 3.85113 3.91387 3.93719 3.94362 3.95412 3.97341 4.01131 4.08099 4.10086 4.11513 4.17522 4.18993 4.19864 4.20573 4.23240 4.34623 4.41071 4.44722 4.47251 4.48914 4.49912 4.52314 4.53722 4.54142 4.56188 4.58024 4.58646 4.60101 4.61235 4.61922 4.65288 4.66169 4.68043 4.70228 4.72319 4.73237 4.77352 4.80301 4.81046 4.82173 4.85439 4.86756 4.88430 4.89561 4.90668 4.93511 4.94561 4.96887 4.97674 4.98794 4.99409 5.03422 5.04738 5.06478 5.06816 5.07404 5.07584 5.09082 5.10253 5.11155 5.12583 5.13898 5.15316 5.18245 5.18762 5.22241 5.25179 5.26143 5.28596 5.29390 5.30163 5.30967 5.32554 5.32972 5.37254 5.38872 5.39232 5.40552 5.42680 5.45379 5.46629 5.47015 5.53207 5.56235 5.57942 5.60002 5.61578 5.62575 5.64078 5.64814 5.65210 5.68992 5.69462 5.77453 5.98573 6.26593 6.32319 6.36092 6.37166 6.41690 6.45944 6.50870 6.51412 6.51787 6.52249 6.52779 6.54216 6.56598 6.57139 6.59114 6.62392 6.64788 6.69106 6.75178 6.75519 6.76342 6.79620 6.83132 6.84656 6.85599 6.86100 6.87779 6.89553 6.90595 6.91247 6.95851 6.97261 7.02526 7.04290 7.10314 7.20992 7.22896 7.29909 7.31973 7.35072 7.55595 7.89652 7.91304 14.16016 14.17311 14.20266 14.22124 14.23139 14.23303 14.24064 14.25395 14.26922 14.27679 14.28019 14.29764 14.30001 14.30412 14.31418 14.34180 14.37515 14.43359 14.51981 14.52508 14.53439 14.54976 14.61931 14.66274 14.75912 14.80801 14.85238 14.89399 14.92143 14.94370 15.86253 19.19881 19.20916 19.21752 19.23479 19.24545 19.25419 19.26980 19.29400 19.33926 19.39961 19.40264 19.43634 19.46257 19.50424 19.51285 49.78948 49.84398 49.84745 49.88363 49.89116 49.97688 66.84278 66.93025 66.95855 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 1.183841 -0.447533 -0.404337 -0.426327 -0.870856 0.404416 0.674329 0.334029 0.380791 0.258690 -0.669283 0.256325 -0.682677 0.584143 0.482676 0.562970 -0.609407 0.269406 -0.576007 0.264320 -0.494858 0.252627 0.272722 1.00000 3.8299 0.6269 0.6640 3.9372 22.8393 -37.5361 -49.2620 7.4597 1.9154 0.7789 44.1589 -16.2165 -27.9424 7.4597 1.9154 0.7789 135.3204 -6.6593 -10.9804 28.5053 73.8886 28.5838 -8.3587 6.3683 34.2317 -23.9370 -809.4394 -293.4923 -324.4722 430.2927 -139.4347 -22.3987 -13.8980 17.4273 2.6747 -148.4909 -433.8094 -82.7185 70.7234 22.9684 -37.1076 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF4 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9446762 RMSD=8.887e-09 Dipole=-1.3686607,0.3518913,0.6343592 Quadrupole=27.2069419,-12.7012467,-14.5056951,-10.133241,-14.1961648,-0.5832329 PG=C01 [X(B1F3H13O6)] 0 0.5046493928 -0.3516902274 -0.4187894443 0 0.9588413879 -1.0749962605 0.6709125408 0 -0.8564443231 -0.6552882057 -0.6922337006 0 0.6743997217 1.0183570823 -0.2239609139 0 1.2759154072 -0.7353796723 -1.6613114614 0 -2.175978291 0.2316457138 -0.2683153372 0 2.3827360116 -0.8435751481 -1.5590041537 0 2.799553746 -1.4224629148 1.4802217193 0 -0.3339104672 2.4461912266 0.4618457354 0 -5.4178541315 0.0828836821 1.6206802339 0 3.6579228375 -1.016818033 -1.3652393099 0 4.2547103349 -0.3287390688 -1.6810973346 0 -2.7894676414 0.9458833682 0.034497086 0 -2.2112043339 1.7635656084 0.3267196622 0 3.8394399346 -1.1950987318 -0.3979483524 0 -3.4274603862 0.6223175511 0.7506363773 0 -1.2197771873 2.7576248979 0.71414552 0 -1.2901921356 3.6947752113 0.500363353 0 3.7268833551 -1.4052348254 1.2052510832 0 4.2142584678 -2.0215055135 1.7615413865 0 -4.4715001413 0.1501826356 1.7914857307 0 -4.3176910988 -0.1063671371 2.7074940435 0 0.8817366145 -1.4623528882 -2.1598277727