Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-BF3 CONF4 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0277,.4998,.3922;2.043,-.034,1.1416;-.1263,.6947,1.1588;1.3951,1.6994,-.2146;.7229,-.504,-.7169;.3172,-1.4215,-.3527;.0852,-.1685,-1.4031;-1.193,3.3483,-1.1197;-2.4521,-.5848,-1.0108;1.2733,-1.9471,2.6996;-1.1894,.4017,-2.3225;-1.0951,1.3806,-2.1913;-.3956,-2.5177,.1665;-1.3236,-2.2109,.0914;-1.1356,.2375,-3.267;-.1908,-2.5351,1.1268;-2.6897,-1.0137,-.1778;-2.5219,-.344,.4902;-.6164,2.9072,-1.7475;.1937,2.7089,-1.2532;.3208,-2.0549,2.7758;-.0026,-1.1509,2.8411; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212273/Gau-21909.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212273/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF4/o #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 6Agua-BF3 CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 21 18 20 22 1.3702 1.399 1.3936 1.5267 1.0672 0.995 1.4069 1.6719 0.9597 0.9666 0.9617 0.9921 0.9602 1.6603 0.9802 0.9821 1.8363 1.7921 0.9607 0.9695 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 12 20 20 16 22 22 111.4584 112.2187 106.8052 109.6404 108.9679 107.5899 113.1479 114.0302 106.3597 101.0287 116.0961 107.07 101.9789 105.6019 106.1363 156.857 162.6641 103.461 104.2995 102.8673 115.1052 105.2206 100.9019 103.879 103.471 102.6056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 12 6 7 12 13 11 19 13 11 19 9 14 1 9 14 1 -1 -1 -1 -2 -2 -2 172.2367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.4536 166.4041 184.0482 172.3311 176.3271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 66.3169 -171.9467 -54.2066 67.5298 -173.0103 -51.2739 24.9523 141.9223 146.3754 -96.6546 89.0755 -20.3931 -33.8777 -143.3462 -105.4451 4.744 135.344 -114.4668 -12.0364 98.3042 19.4598 -88.3055 50.7492 -57.6229 108.3721 -69.3956 38.1306 -107.5262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 687.9524187037 22 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= 292 RedAO= T EigKep= 1.48D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 36 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00170 0.00237 0.00416 0.00505 0.00627 0.01172 0.01886 0.02239 0.02277 0.02549 0.02793 0.03370 0.03697 0.03973 0.04394 0.04732 0.05126 0.05607 0.05939 0.06278 0.06814 0.06937 0.07770 0.08819 0.08962 0.10060 0.11160 0.11787 0.12496 0.13095 0.14121 0.14234 0.16184 0.16432 0.18260 0.18524 0.22956 0.24981 0.26878 0.28047 0.32477 0.37029 0.42041 0.43864 0.49030 0.49479 0.49659 0.50730 0.51726 0.53753 0.54523 0.55235 0.55426 0.55577 0.55771 0.56613 0.78867 0.89997 2.31909 -1.53387745e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62540 2.66226 2.63975 2.87763 2.00549 1.87628 2.70425 3.22194 1.81851 1.83205 1.83410 1.87288 1.81912 3.21906 1.85353 1.85419 3.51968 3.38976 1.82950 1.83906 1.81633 1.93439 1.97146 1.86861 1.91593 1.89822 1.87232 1.97060 1.94897 1.86694 1.79343 2.10755 1.86890 1.75653 1.86650 1.87564 2.64027 2.74560 1.87666 1.80141 1.71623 2.10427 1.84924 1.79661 1.80849 1.86447 2.27865 3.01726 3.00146 2.87876 3.19612 2.93147 3.07525 1.03016 3.13473 -1.06094 1.04364 -3.13219 -1.02761 0.43486 2.54301 2.51760 -1.65744 1.33432 -0.60324 -0.76950 -2.70706 -1.96858 0.02627 2.12637 -2.16196 -0.02897 1.92080 0.00974 -1.86390 0.89683 -0.96664 1.86347 0.14106 2.35456 -2.21350 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00010 0.00002 0.00002 -0.00001 0.00002 0.00018 0.00018 0.00000 -0.00000 -0.00005 -0.00000 0.00001 0.00009 0.00004 -0.00017 -0.00093 0.00198 -0.00001 0.00001 -0.00001 0.00004 -0.00009 0.00008 -0.00001 -0.00004 0.00003 -0.00012 0.00003 -0.00018 -0.00047 0.00033 -0.00009 0.00004 0.00029 -0.00009 0.00025 -0.00076 0.00058 -0.00004 -0.00022 -0.00022 0.00005 0.00037 0.00043 -0.00001 0.00090 -0.00017 -0.00010 0.00026 -0.00007 0.00027 0.00004 0.00036 0.00007 0.00029 -0.00000 0.00031 0.00002 0.00017 -0.00016 -0.00002 -0.00034 -0.00097 -0.00097 -0.00079 -0.00079 -0.00027 0.00004 -0.00041 -0.00010 0.00260 0.00290 0.00247 0.00234 -0.00240 -0.00242 0.00002 -0.00217 -0.00079 -0.00138 0.00000 -0.00015 0.00004 0.00004 -0.00003 -0.00003 -0.00006 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00018 -0.00001 0.00003 -0.00014 -0.00037 0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00006 0.00002 0.00004 -0.00007 0.00002 -0.00008 0.00005 0.00018 -0.00016 0.00008 -0.00008 0.00005 0.00004 0.00007 -0.00005 -0.00023 0.00006 0.00013 -0.00011 -0.00005 -0.00013 -0.00005 -0.00001 -0.00008 -0.00004 0.00015 -0.00006 -0.00015 -0.00021 0.00014 -0.00048 -0.00046 -0.00047 -0.00046 -0.00048 -0.00046 0.00025 0.00038 0.00024 0.00038 0.00008 0.00005 0.00013 0.00010 -0.00005 -0.00029 -0.00002 -0.00026 -0.00014 -0.00011 0.00046 0.00052 -0.00014 -0.00019 0.00005 -0.00007 -0.00021 0.00015 -0.00004 -0.00005 0.00006 0.00006 -0.00004 -0.00000 0.00011 0.00019 -0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00010 0.00004 -0.00015 -0.00107 0.00161 0.00000 -0.00000 -0.00001 0.00005 -0.00003 0.00002 0.00001 -0.00001 -0.00004 -0.00010 -0.00005 -0.00013 -0.00029 0.00017 -0.00001 -0.00005 0.00034 -0.00005 0.00033 -0.00081 0.00035 0.00002 -0.00008 -0.00033 -0.00001 0.00024 0.00038 -0.00001 0.00083 -0.00020 0.00005 0.00019 -0.00022 0.00007 0.00018 -0.00012 -0.00040 -0.00018 -0.00046 -0.00017 -0.00044 0.00041 0.00022 0.00023 0.00004 -0.00089 -0.00092 -0.00066 -0.00069 -0.00032 -0.00025 -0.00043 -0.00036 0.00245 0.00279 0.00293 0.00286 -0.00254 -0.00261 0.00007 -0.00224 -0.00101 -0.00123 2.62536 2.66222 2.63980 2.87769 2.00545 1.87628 2.70436 3.22213 1.81851 1.83205 1.83406 1.87289 1.81912 3.21896 1.85357 1.85404 3.51861 3.39137 1.82950 1.83906 1.81632 1.93444 1.97143 1.86863 1.91594 1.89821 1.87228 1.97050 1.94892 1.86681 1.79314 2.10772 1.86888 1.75649 1.86684 1.87559 2.64060 2.74479 1.87700 1.80143 1.71615 2.10394 1.84923 1.79685 1.80886 1.86446 2.27948 3.01705 3.00151 2.87895 3.19591 2.93154 3.07543 1.03004 3.13434 -1.06112 1.04318 -3.13235 -1.02806 0.43528 2.54323 2.51783 -1.65740 1.33343 -0.60416 -0.77016 -2.70775 -1.96890 0.02602 2.12594 -2.16232 -0.02652 1.92359 0.01267 -1.86103 0.89429 -0.96925 1.86354 0.13882 2.35355 -2.21474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.001726 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.506497e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 21 18 20 22 1.3893 1.4088 1.3969 1.5228 1.0613 0.9929 1.431 1.705 0.9623 0.9695 0.9706 0.9911 0.9626 1.7035 0.9808 0.9812 1.8625 1.7938 0.9681 0.9732 0.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 12 20 20 16 22 22 110.8326 112.9561 107.0637 109.7747 108.7601 107.2762 112.9071 111.6678 106.9677 102.756 120.7538 107.0799 100.6419 106.9427 107.4661 151.2766 157.3111 107.5245 103.2134 98.3329 120.5657 105.9536 102.9383 103.6186 106.8264 130.5571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 11 5 5 6 7 12 6 7 13 11 19 13 11 9 14 1 9 14 -1 -1 -1 -2 -2 172.8762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.9712 164.9406 183.1243 167.9611 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 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 18 13 13 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 59.0238 179.607 -60.7873 59.7959 -179.461 -58.8778 24.9159 145.7035 144.248 -94.9644 76.4507 -34.563 -44.0892 -155.1029 -112.7915 1.5051 121.8321 -123.8712 -1.6601 110.0537 0.5581 -106.7935 51.3847 -55.3841 106.7689 8.082 134.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0229511455 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0277,.4998,.3922;2.043,-.034,1.1416;-.1263,.6947,1.1588;1.3951,1.6994,-.2146;.7229,-.504,-.7169;.3172,-1.4214,-.3526;.0852,-.1685,-1.4031;-1.193,3.3483,-1.1197;-2.4521,-.5848,-1.0108;1.2733,-1.9471,2.6996;-1.1894,.4017,-2.3225;-1.0951,1.3806,-2.1914;-.3956,-2.5177,.1665;-1.3236,-2.2109,.0914;-1.1356,.2375,-3.267;-.1907,-2.5351,1.1268;-2.6897,-1.0137,-.1778;-2.5219,-.344,.4902;-.6164,2.9072,-1.7475;.1937,2.7089,-1.2532;.3208,-2.0549,2.7758;-.0026,-1.1509,2.8411; 0.000000 1.370200 0.000000 1.399023 2.288504 0.000000 1.393643 2.294313 2.282582 0.000000 1.526693 2.327626 2.382551 2.357754 0.000000 2.179620 2.671356 2.638062 3.304579 1.067221 0.000000 2.134940 3.213493 2.711669 2.572342 0.994991 1.651411 0.000000 3.915494 5.198572 3.656595 3.199392 4.321219 5.061543 3.752551 0.000000 3.905598 5.014215 3.428375 4.544450 3.189602 2.966870 2.601013 4.131118 0.000000 3.372202 2.584502 3.363401 4.669528 3.749461 3.241436 4.626816 6.979336 5.431599 0.000000 3.506413 4.758011 3.651805 3.578617 2.656161 3.078039 1.671883 3.182573 2.070823 6.066653 0.000000 3.457841 4.791374 3.554205 3.195270 3.005096 3.636858 2.100966 2.242702 2.664200 6.372170 0.992096 0.000000 3.343903 3.614712 3.372941 4.597284 2.467025 1.406867 2.865898 6.057992 3.057988 3.086708 3.917680 4.609228 0.000000 3.600925 4.144329 3.318970 4.772299 2.784754 1.874171 2.896498 5.691087 2.265588 3.690017 3.559653 4.261709 0.980208 0.000000 4.258935 5.441799 4.562404 4.225908 3.241390 3.654605 2.264813 3.780369 2.738581 6.795302 0.960168 1.570165 4.463990 4.160404 0.000000 3.351803 3.353379 3.230631 4.716435 2.891238 1.920129 3.475226 6.376925 3.672438 2.227809 4.638970 5.211557 0.982059 1.568540 5.280645 0.000000 4.053896 5.009852 3.357964 4.903784 3.492287 3.039429 3.148944 4.706810 0.966635 4.985575 2.975628 3.511403 2.764628 1.836327 3.677519 3.203293 0.000000 3.649791 4.621550 2.695324 4.473780 3.465781 3.151506 3.226856 4.241522 1.521843 4.674972 3.200519 3.492972 3.057943 2.254043 4.046837 3.261997 0.960676 0.000000 3.616203 4.906134 3.685312 2.802600 3.806854 4.642658 3.173435 0.959692 4.013257 6.849237 2.633678 1.660307 5.756819 5.484207 3.115437 6.169351 4.704849 4.382699 0.000000 2.878056 4.083982 3.158644 1.881804 3.300083 4.229190 2.883328 1.532776 4.231699 6.202342 2.894704 2.074930 5.447913 5.321149 3.454024 5.771619 4.829902 4.442284 0.969469 0.000000 3.564774 3.117779 3.221047 4.918474 3.842692 3.191951 4.591003 6.830882 4.918207 0.961650 5.857382 6.203223 2.745180 3.151859 6.625087 1.792090 4.344018 4.028910 6.779438 6.240437 0.000000 3.127830 2.884485 2.500370 4.406263 3.688451 3.221130 4.357317 6.111274 4.599773 1.510644 5.521096 5.738260 3.029238 3.229472 6.365574 2.211435 4.043842 3.539015 6.156289 5.630284 0.962344 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0602,-1.2399,-.101;-1.1161,-2.0456,-.4378;-.2449,-.6526,1.1553;1.1535,-1.9246,-.1242;.0103,-.1401,-1.1574;-.8304,.5171,-1.1356;.8184,.4363,-1.089;3.3776,-.3406,1.5432;.6711,2.5637,.4003;-3.418,-.9983,.095;2.0574,1.4896,-.7009;2.6607,.8922,-.1877;-1.8537,1.4593,-.9251;-1.4293,2.0846,-.3009;2.5646,1.8354,-1.4393;-2.5452,.9879,-.4113;-.1593,2.6927,.8779;-.1521,2.0113,1.555;3.3862,-.386,.5846;2.7778,-1.1061,.3585;-3.3905,-.2001,.6306;-2.7285,-.4016,1.2994; 1.0229426 0.7103318 0.5109671 -24.65599 -24.65307 -24.64496 -19.17495 -19.17358 -19.16746 -19.15555 -19.15249 -19.14785 -6.87028 -1.21383 -1.16993 -1.16558 -1.08104 -1.06748 -1.05240 -1.05021 -1.04542 -1.03049 -0.60226 -0.59561 -0.58741 -0.57587 -0.56389 -0.56199 -0.55955 -0.53916 -0.51610 -0.50613 -0.47341 -0.44925 -0.44166 -0.42858 -0.42752 -0.41879 -0.41721 -0.41372 -0.39576 -0.39299 -0.37831 -0.37763 -0.36934 -0.36203 -0.35343 -0.34597 -0.33720 -0.03033 -0.00337 0.01333 0.02503 0.05099 0.05677 0.07514 0.08375 0.08870 0.11046 0.11197 0.11696 0.13051 0.13224 0.13648 0.14617 0.15159 0.15551 0.16029 0.16857 0.18042 0.18747 0.19155 0.19897 0.21004 0.21262 0.22323 0.22568 0.23300 0.23429 0.24578 0.25281 0.25774 0.26017 0.27421 0.27580 0.27838 0.28206 0.29030 0.30426 0.30656 0.32444 0.33381 0.34570 0.35652 0.36941 0.38013 0.39537 0.40829 0.41352 0.42513 0.45025 0.46392 0.46998 0.48952 0.49604 0.50796 0.51251 0.51662 0.52805 0.53413 0.53897 0.55370 0.56440 0.56540 0.58841 0.59665 0.60363 0.62488 0.65504 0.67466 0.76576 0.89198 0.92446 0.92675 0.93198 0.94039 0.94489 0.95712 0.96607 0.97782 0.98383 1.00301 1.02079 1.02712 1.03437 1.04950 1.05614 1.06851 1.08946 1.15393 1.16969 1.19523 1.21749 1.22535 1.25341 1.26565 1.27523 1.28835 1.30457 1.31211 1.32302 1.33034 1.33611 1.36308 1.36848 1.38156 1.38330 1.39270 1.41931 1.42724 1.44157 1.45493 1.46547 1.46905 1.49637 1.51207 1.53629 1.53970 1.56833 1.58390 1.61934 1.63796 1.64812 1.65082 1.66666 1.67655 1.69992 1.71264 1.74141 1.75009 1.79005 1.82898 1.94135 1.95516 1.98041 1.99177 2.00663 2.01962 2.06848 2.09436 2.13118 2.15418 2.19745 2.24653 2.25673 2.26573 2.29256 2.31599 2.36022 2.41419 2.44175 2.53774 2.55129 2.57539 2.58641 2.60455 2.62386 2.64708 2.72126 2.75060 2.79663 2.83827 2.88295 3.03422 3.07333 3.08303 3.08719 3.10946 3.12005 3.13804 3.14037 3.17141 3.18041 3.21839 3.27372 3.27758 3.29642 3.31205 3.32155 3.32955 3.42824 3.58416 3.63636 3.68786 3.69687 3.71421 3.75611 3.77148 3.79587 3.80418 3.80803 3.83185 3.83821 3.85128 3.85968 3.86548 3.88810 3.89599 3.89649 3.92851 3.96525 3.97569 4.09271 4.26579 4.27328 4.39633 4.64306 4.65823 4.95737 4.98553 4.99397 4.99815 5.01220 5.10530 5.31343 5.34262 5.36242 5.37881 5.41355 5.51199 5.57959 5.59597 5.62338 5.63986 5.64018 5.78045 6.31100 6.32444 6.35612 6.40136 6.42292 6.45375 6.47062 6.59370 6.65100 14.57355 49.84680 49.86681 49.87478 49.88709 49.89686 49.96572 66.81971 66.84225 66.85184 1-A. 2.9663 1.9219 1.0028 3.6740 -58.3855 -70.6396 -56.6833 8.5158 -0.0665 -4.0748 3.5173 -8.7368 5.2195 8.5158 -0.0665 -4.0748 20.2270 -13.9590 13.3715 11.2289 -4.6963 1.1185 21.4569 1.5495 -5.8712 -12.0511 -1527.8220 -955.4846 -256.7674 98.5654 58.2767 32.9132 -50.8458 -3.4388 -3.5551 -339.5001 -220.8600 -187.2416 -19.8717 -22.5322 20.6196 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; 0.000000 1.389300 0.000000 1.408808 2.303703 0.000000 1.396893 2.322781 2.295138 0.000000 1.522776 2.343197 2.384002 2.352359 0.000000 2.168684 2.622069 2.677545 3.296734 1.061262 0.000000 2.102654 3.216014 2.622880 2.582199 0.992884 1.651397 0.000000 3.891849 5.156808 3.438800 3.275299 4.445135 5.188283 3.921530 0.000000 3.686584 4.747860 3.049880 4.437504 3.129704 2.940487 2.579766 4.144745 0.000000 2.894368 1.893223 3.195469 4.127882 3.318650 2.920228 4.217290 6.555563 5.071172 0.000000 3.420547 4.717648 3.400054 3.564200 2.678845 3.117990 1.704975 3.293544 2.085883 5.688849 0.000000 3.359194 4.737657 3.257262 3.188640 3.031124 3.668370 2.152997 2.344144 2.619682 5.930182 0.991084 0.000000 3.352134 3.519690 3.462215 4.621634 2.486679 1.431025 2.897757 6.221910 3.101739 2.982743 3.997919 4.675968 0.000000 3.509598 3.916951 3.243527 4.755396 2.787946 1.878377 2.950338 5.830566 2.344428 3.460200 3.680276 4.343679 0.980845 0.000000 4.242636 5.505134 4.347578 4.262925 3.334893 3.755597 2.347793 3.866448 2.766288 6.485678 0.962636 1.571411 4.585570 4.321589 0.000000 3.436978 3.247564 3.516766 4.798455 2.936164 1.956765 3.551435 6.631414 3.790816 2.231480 4.778073 5.348081 0.981193 1.581931 5.443341 0.000000 3.698023 4.554925 2.875982 4.666782 3.328056 2.923702 3.049396 4.625757 0.969477 4.566336 2.960108 3.416086 2.763187 1.862532 3.698989 3.272954 0.000000 3.066911 3.925764 2.022428 4.024939 3.092261 2.862875 2.946298 4.072839 1.518629 4.087981 3.066704 3.280322 2.970434 2.220122 3.946934 3.283641 0.968127 0.000000 3.487564 4.807470 3.351152 2.770860 3.828146 4.660684 3.241926 0.962316 3.936526 6.298736 2.671568 1.703451 5.807052 5.520988 3.176334 6.287400 4.527074 4.062705 0.000000 2.758325 3.996275 2.856004 1.851618 3.336954 4.250767 2.974550 1.545303 4.136963 5.612747 2.956401 2.142709 5.490993 5.333222 3.568950 5.867786 4.603247 4.024193 0.973188 0.000000 3.632095 2.802408 3.771696 4.947189 3.781225 3.127353 4.621201 7.181321 5.145552 0.970565 6.021838 6.382322 2.725449 3.211906 6.787619 1.793782 4.537615 4.213277 6.933524 6.326939 0.000000 4.251861 3.389935 4.166700 5.541812 4.597813 3.971228 5.400325 7.603845 5.653371 1.551100 6.707543 7.011529 3.480758 3.795674 7.519137 2.526568 4.936705 4.552819 7.463005 6.863325 0.961162 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0215,-1.1212,-.0664;-1.2115,-1.835,-.1351;.1062,-.4789,1.1809;1.1036,-1.9133,-.3075;-.0718,-.0624,-1.1597;-.8948,.5995,-1.0561;.7495,.4955,-1.1678;3.5381,-.53,1.3916;.764,2.4293,.5396;-2.8968,-1.0689,.2615;2.0819,1.4825,-.771;2.6847,.8557,-.2956;-1.9153,1.5571,-.757;-1.4778,2.0719,-.0459;2.6024,1.9072,-1.4604;-2.6591,1.0643,-.3488;-.0349,2.3921,1.0875;.0185,1.5167,1.4974;3.3749,-.5152,.4433;2.7142,-1.2095,.2748;-3.5549,-.3559,.2824;-4.0596,-.4667,1.0928; 1.1298215 0.6856856 0.5164161 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= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 1.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 1.16703701e+00 7.56131881e-01 3.94546292e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002501164 -0.001117600 -0.003161874 0.004148336 -0.005201786 0.006240194 -0.008241940 -0.001999620 0.003607812 -0.000381651 0.006025524 -0.006516875 -0.001040179 -0.001339015 -0.002501472 0.001201823 0.003542537 -0.000366160 0.001608070 -0.000184957 0.002292766 -0.001818794 0.002840143 0.001697569 0.001047510 0.002836861 -0.003657250 0.004305903 0.000926504 0.000266025 -0.001100837 -0.002416853 0.002228738 -0.000395325 0.001394937 -0.000984689 -0.000143993 -0.002459402 -0.000327547 -0.001233196 -0.000576881 0.000459324 -0.000747485 -0.000299029 -0.002975160 -0.000522884 -0.001066971 0.001217598 -0.000102909 -0.004113131 -0.000103658 0.000550489 0.003174799 0.002774580 -0.001120309 -0.001159396 -0.002106526 0.004228505 -0.000413151 0.003078144 -0.001801179 -0.002650149 -0.001423506 -0.000941118 0.004256633 0.000261967 0.008241940 0.002720954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.550618839205 -783.550619476755 -0.000000637550 -783.550619477436 -0.000000000681 -783.550619484333 -0.000000006897 -783.550619484519 -0.000000000186 -783.550619484525 -0.000000000006 -783.550619485 6 7.811798487868e+02 -3.244685504401e+03 9.871136990900e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT16859.200S Fri Sep 30 02:05:07 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.911992 -0.356593 -0.400049 -0.381759 -0.823092 0.513299 0.458702 0.271001 0.319922 0.265565 -0.779974 0.437384 -0.743625 0.377909 0.299937 0.415741 -0.508763 0.240246 -0.575088 0.307580 -0.510267 0.259930 -0.00000 -24.66217 -24.66068 -24.65826 -19.18328 -19.17007 -19.16017 -19.14749 -19.14448 -19.13613 -6.88221 -1.21954 -1.17847 -1.17257 -1.08491 -1.06078 -1.04468 -1.04180 -1.03194 -1.02189 -0.60739 -0.60057 -0.58407 -0.57167 -0.56868 -0.55379 -0.55305 -0.53469 -0.51850 -0.51282 -0.47195 -0.44944 -0.43949 -0.43048 -0.42409 -0.41852 -0.41612 -0.40970 -0.39946 -0.39542 -0.38613 -0.37975 -0.36775 -0.35488 -0.34913 -0.33837 -0.32835 -0.02350 0.00080 0.01567 0.03512 0.05112 0.05661 0.08356 0.09134 0.09383 0.10030 0.12244 0.12390 0.13528 0.13841 0.14395 0.15161 0.16199 0.16272 0.16486 0.17514 0.18034 0.18696 0.19617 0.20810 0.21265 0.21456 0.22514 0.22700 0.23224 0.23788 0.25078 0.25348 0.25641 0.26414 0.27369 0.27636 0.28179 0.28975 0.29158 0.29778 0.31215 0.31802 0.33581 0.34180 0.35995 0.36609 0.37205 0.37940 0.39678 0.41057 0.42605 0.46242 0.46406 0.48139 0.48853 0.49443 0.50517 0.50744 0.52369 0.53741 0.53926 0.54441 0.55195 0.56612 0.58092 0.58310 0.60247 0.60892 0.61930 0.64744 0.67984 0.76242 0.88599 0.91386 0.93012 0.93908 0.95374 0.96138 0.97601 0.98531 0.99064 1.00681 1.00966 1.02217 1.03709 1.04520 1.05434 1.06262 1.06794 1.08144 1.13726 1.15006 1.19828 1.20461 1.22856 1.24497 1.25997 1.27241 1.29589 1.30672 1.31786 1.33596 1.34341 1.34543 1.37327 1.37688 1.38012 1.38820 1.40064 1.40828 1.42136 1.44096 1.44554 1.45725 1.47629 1.48841 1.50355 1.53313 1.53611 1.56761 1.57461 1.60208 1.62896 1.64000 1.66620 1.67146 1.69468 1.71682 1.74544 1.75679 1.77022 1.80157 1.81937 1.91656 1.98432 1.99475 1.99875 2.01088 2.06603 2.08627 2.10787 2.15951 2.19299 2.20925 2.22778 2.25515 2.25713 2.28145 2.30657 2.37681 2.39778 2.42856 2.44090 2.50512 2.51467 2.57140 2.64374 2.64800 2.65782 2.70737 2.74003 2.78355 2.82177 2.87381 3.04826 3.08828 3.09822 3.10276 3.11160 3.12096 3.13782 3.16583 3.17595 3.18591 3.21969 3.27454 3.27771 3.28891 3.29955 3.32088 3.34119 3.41217 3.59785 3.65536 3.68690 3.69677 3.70213 3.75829 3.76603 3.78916 3.80052 3.82097 3.82756 3.83227 3.86087 3.87080 3.87717 3.87948 3.89043 3.90314 3.91703 3.95370 3.96682 4.07353 4.24022 4.25130 4.37860 4.63410 4.65105 4.95449 4.97005 4.97976 5.00225 5.03374 5.09168 5.31207 5.34651 5.35874 5.38702 5.42867 5.47782 5.59417 5.61358 5.62219 5.62924 5.63919 5.74784 6.31054 6.31159 6.38157 6.41253 6.43521 6.46173 6.46771 6.60015 6.67267 14.55081 49.84786 49.85747 49.86830 49.89205 49.89611 49.96626 66.81070 66.83465 66.84234 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 B F F F O H H H H H O H O H H H O H O H O H 0.915094 -0.346598 -0.403187 -0.368606 -0.786232 0.523498 0.433946 0.269951 0.308256 0.291914 -0.761678 0.422468 -0.729391 0.371622 0.303927 0.416235 -0.513215 0.247662 -0.575455 0.297562 -0.600487 0.282713 -0.00000 8.21084127e-01 5.55782485e-01 5.26018242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0870 1.4127 1.3370 2.8528 -50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177 8.6468 -9.5195 0.8727 6.9124 -6.3455 -6.8177 -6.6554 -9.9361 5.7648 13.5314 3.7668 41.2480 13.9499 -4.7880 -8.4097 -11.9322 -1363.3448 -821.8466 -256.4696 70.3174 -88.3452 34.3723 -50.0806 -11.3122 -19.4140 -339.9625 -198.9938 -181.3986 -43.8224 -25.1183 22.1044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5506195 8.32E-9 1.692E-5 -8.1478962,-3.014853,11.1627492,-3.654403,1.6793367,-2.0157578 C01 [X(B1F3H12O6)] -0.8980497 0.5405667 -0.4013264 -0.000054234 0.000001446 0.000051112 -0.000002967 0.000000007 -0.000005581 0.000043750 -0.000003521 -0.000014473 0.000013013 0.000013523 -0.000015743 -0.000003303 -0.000031980 -0.000025945 0.000008621 0.000019767 -0.000005215 0.000007891 -0.000000857 0.000010573 0.000001432 -0.000008047 -0.000008011 -0.000008817 0.000011189 0.000004555 0.000000316 -0.000005583 0.000020350 -0.000011370 0.000010169 -0.000004351 -0.000000093 0.000009745 0.000004372 -0.000021754 -0.000003607 0.000012549 0.000003854 0.000038973 0.000020696 0.000003809 -0.000006723 0.000005262 0.000012933 -0.000041935 -0.000019389 0.000016995 -0.000027369 -0.000013945 0.000000269 0.000000112 0.000002949 -0.000004668 0.000002656 0.000003615 -0.000001209 -0.000001825 -0.000005252 -0.000011253 0.000018836 -0.000009653 0.000006786 0.000005026 -0.000008477 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; Gaussian 16 GINC-CIBELES2-121 LAMSABHI Optimization 6Agua-BF3 CONF4 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; Optimization 6Agua-BF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 21 18 20 22 1.3893 1.4088 1.3969 1.5228 1.0613 0.9929 1.431 1.705 0.9623 0.9695 0.9706 0.9911 0.9626 1.7035 0.9808 0.9812 1.8625 1.7938 0.9681 0.9732 0.9612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 14 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 17 21 14 18 18 12 20 20 16 22 22 110.8326 112.9561 107.0637 109.7747 108.7601 107.2762 112.9071 111.6678 106.9677 102.756 120.7538 107.0799 100.6419 106.9427 107.4661 151.2766 157.3111 107.5245 103.2134 98.3329 120.5657 105.9536 102.9383 103.6186 106.8264 130.5571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 11 5 5 11 6 7 12 6 7 12 13 11 19 13 11 19 9 14 1 9 14 1 -1 -1 -1 -2 -2 -2 172.8762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.9712 164.9406 183.1243 167.9611 176.1988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 16 6 14 13 13 18 13 13 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 14 14 14 16 16 16 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 14 14 16 16 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 17 17 21 21 9 18 9 10 22 10 59.0238 179.607 -60.7873 59.7959 -179.461 -58.8778 24.9159 145.7035 144.248 -94.9644 76.4507 -34.563 -44.0892 -155.1029 -112.7915 1.5051 121.8321 -123.8712 -1.6601 110.0537 0.5581 -106.7935 51.3847 -55.3841 106.7689 8.082 134.9063 -126.8243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00106 0.00160 0.00188 0.00378 0.00550 0.00725 0.00846 0.00858 0.01094 0.01258 0.01428 0.01459 0.01732 0.01925 0.02110 0.02370 0.02457 0.02738 0.02908 0.03021 0.03147 0.03521 0.03822 0.04652 0.04797 0.06133 0.06347 0.06651 0.06891 0.07683 0.08326 0.09444 0.09754 0.11218 0.11472 0.13057 0.14493 0.18124 0.20377 0.23589 0.27164 0.29781 0.30362 0.36321 0.40148 0.42943 0.44694 0.46832 0.47276 0.48891 0.50051 0.50546 0.51443 0.53842 0.53984 0.54391 0.73725 0.88334 1.01783 Angle between quadratic step and forces= 76.10 degrees. 1 2 3 0.00089048 0.00000832 0.00000000 0.00000563 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.62540 2.66226 2.63975 2.87763 2.00549 1.87628 2.70425 3.22194 1.81851 1.83205 1.83410 1.87288 1.81912 3.21906 1.85353 1.85419 3.51968 3.38976 1.82950 1.83906 1.81633 1.93439 1.97146 1.86861 1.91593 1.89822 1.87232 1.97060 1.94897 1.86694 1.79343 2.10755 1.86890 1.75653 1.86650 1.87564 2.64027 2.74560 1.87666 1.80141 1.71623 2.10427 1.84924 1.79661 1.80849 1.86447 2.27865 3.01726 3.00146 2.87876 3.19612 2.93147 3.07525 1.03016 3.13473 -1.06094 1.04364 -3.13219 -1.02761 0.43486 2.54301 2.51760 -1.65744 1.33432 -0.60324 -0.76950 -2.70706 -1.96858 0.02627 2.12637 -2.16196 -0.02897 1.92080 0.00974 -1.86390 0.89683 -0.96664 1.86347 0.14106 2.35456 -2.21350 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 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 -0.00008 -0.00026 0.00012 0.00029 -0.00026 -0.00004 0.00066 0.00038 -0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00041 0.00009 -0.00015 -0.00238 0.00125 -0.00001 0.00000 -0.00003 0.00011 0.00005 -0.00003 -0.00000 0.00009 -0.00022 0.00013 -0.00023 -0.00009 -0.00002 -0.00060 0.00005 -0.00066 0.00035 -0.00003 0.00132 -0.00110 0.00068 -0.00002 0.00031 -0.00047 0.00002 -0.00002 0.00114 0.00008 0.00167 -0.00054 0.00004 0.00007 -0.00029 -0.00002 0.00002 -0.00047 -0.00066 -0.00063 -0.00082 -0.00055 -0.00074 0.00081 0.00048 0.00082 0.00049 -0.00174 -0.00155 -0.00134 -0.00115 -0.00019 -0.00038 0.00049 0.00030 0.00405 0.00416 0.00749 0.00809 -0.00395 -0.00421 0.00026 -0.00679 -0.00366 -0.00313 -0.00008 -0.00026 0.00012 0.00029 -0.00026 -0.00004 0.00066 0.00038 -0.00001 0.00002 -0.00005 0.00004 -0.00001 -0.00041 0.00009 -0.00015 -0.00238 0.00125 -0.00001 0.00000 -0.00003 0.00011 0.00005 -0.00003 -0.00000 0.00009 -0.00022 0.00013 -0.00023 -0.00009 -0.00002 -0.00060 0.00005 -0.00066 0.00035 -0.00003 0.00132 -0.00110 0.00068 -0.00002 0.00031 -0.00047 0.00002 -0.00002 0.00113 0.00008 0.00167 -0.00054 0.00004 0.00007 -0.00029 -0.00002 0.00002 -0.00047 -0.00066 -0.00063 -0.00082 -0.00055 -0.00074 0.00081 0.00048 0.00082 0.00049 -0.00174 -0.00155 -0.00134 -0.00115 -0.00019 -0.00038 0.00049 0.00030 0.00405 0.00416 0.00749 0.00809 -0.00395 -0.00421 0.00026 -0.00680 -0.00366 -0.00313 2.62531 2.66200 2.63987 2.87792 2.00523 1.87624 2.70491 3.22232 1.81850 1.83206 1.83405 1.87292 1.81911 3.21865 1.85362 1.85403 3.51729 3.39100 1.82949 1.83906 1.81630 1.93450 1.97151 1.86858 1.91593 1.89831 1.87210 1.97073 1.94874 1.86685 1.79341 2.10695 1.86895 1.75588 1.86685 1.87561 2.64159 2.74449 1.87733 1.80139 1.71654 2.10380 1.84926 1.79659 1.80962 1.86455 2.28032 3.01672 3.00151 2.87883 3.19583 2.93145 3.07527 1.02969 3.13407 -1.06156 1.04282 -3.13273 -1.02835 0.43568 2.54349 2.51842 -1.65695 1.33257 -0.60479 -0.77084 -2.70820 -1.96877 0.02589 2.12686 -2.16166 -0.02492 1.92495 0.01723 -1.85581 0.89288 -0.97084 1.86373 0.13426 2.35090 -2.21664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.003361 0.000893 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.087266e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 692.8646195161 22 22 22 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) -0.0232824767 0.000000 1.389300 0.000000 1.408808 2.303703 0.000000 1.396893 2.322781 2.295138 0.000000 1.522776 2.343197 2.384002 2.352359 0.000000 2.168684 2.622069 2.677545 3.296734 1.061262 0.000000 2.102654 3.216014 2.622880 2.582199 0.992884 1.651397 0.000000 3.891849 5.156808 3.438800 3.275299 4.445135 5.188283 3.921530 0.000000 3.686584 4.747860 3.049880 4.437504 3.129704 2.940487 2.579766 4.144745 0.000000 2.894368 1.893223 3.195469 4.127882 3.318650 2.920228 4.217290 6.555563 5.071172 0.000000 3.420547 4.717648 3.400054 3.564200 2.678845 3.117990 1.704975 3.293544 2.085883 5.688849 0.000000 3.359194 4.737657 3.257262 3.188640 3.031124 3.668370 2.152997 2.344144 2.619682 5.930182 0.991084 0.000000 3.352134 3.519690 3.462215 4.621634 2.486679 1.431025 2.897757 6.221910 3.101739 2.982743 3.997919 4.675968 0.000000 3.509598 3.916951 3.243527 4.755396 2.787946 1.878377 2.950338 5.830566 2.344428 3.460200 3.680276 4.343679 0.980845 0.000000 4.242636 5.505134 4.347578 4.262925 3.334893 3.755597 2.347793 3.866448 2.766288 6.485678 0.962636 1.571411 4.585570 4.321589 0.000000 3.436978 3.247564 3.516766 4.798455 2.936164 1.956765 3.551435 6.631414 3.790816 2.231480 4.778073 5.348081 0.981193 1.581931 5.443341 0.000000 3.698023 4.554925 2.875982 4.666782 3.328056 2.923702 3.049396 4.625757 0.969477 4.566336 2.960108 3.416086 2.763187 1.862532 3.698989 3.272954 0.000000 3.066911 3.925764 2.022428 4.024939 3.092261 2.862875 2.946298 4.072839 1.518629 4.087981 3.066704 3.280322 2.970434 2.220122 3.946934 3.283641 0.968127 0.000000 3.487564 4.807470 3.351152 2.770860 3.828146 4.660684 3.241926 0.962316 3.936526 6.298736 2.671568 1.703451 5.807052 5.520988 3.176334 6.287400 4.527074 4.062705 0.000000 2.758325 3.996275 2.856004 1.851618 3.336954 4.250767 2.974550 1.545303 4.136963 5.612747 2.956401 2.142709 5.490993 5.333222 3.568950 5.867786 4.603247 4.024193 0.973188 0.000000 3.632095 2.802408 3.771696 4.947189 3.781225 3.127353 4.621201 7.181321 5.145552 0.970565 6.021838 6.382322 2.725449 3.211906 6.787619 1.793782 4.537615 4.213277 6.933524 6.326939 0.000000 4.251861 3.389935 4.166700 5.541812 4.597813 3.971228 5.400325 7.603845 5.653371 1.551100 6.707543 7.011529 3.480758 3.795674 7.519137 2.526568 4.936705 4.552819 7.463005 6.863325 0.961162 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0215,-1.1212,-.0664;-1.2115,-1.835,-.1351;.1062,-.4789,1.1809;1.1036,-1.9133,-.3075;-.0718,-.0624,-1.1597;-.8948,.5995,-1.0561;.7495,.4955,-1.1678;3.5381,-.53,1.3916;.764,2.4293,.5396;-2.8968,-1.0689,.2615;2.0819,1.4825,-.771;2.6847,.8557,-.2956;-1.9153,1.5571,-.757;-1.4778,2.0719,-.0459;2.6024,1.9072,-1.4604;-2.6591,1.0643,-.3488;-.0349,2.3921,1.0875;.0185,1.5167,1.4974;3.3749,-.5152,.4433;2.7142,-1.2095,.2748;-3.5549,-.3559,.2824;-4.0596,-.4667,1.0928; 1.1298215 0.6856856 0.5164161 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= 292 RedAO= T EigKep= 1.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550619484523 -783.550619485 1 7.811798492006e+02 -3.244685513923e+03 9.871137081985e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.19D+01 1.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.27D+00 2.02D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.56D-02 1.82D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.14D-04 1.55D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.21D-07 3.78D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.84D-10 1.37D-06. 4 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.39D-13 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 380 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.235 0.347 65.351 -0.366 -0.870 57.983 82.156 0.542 77.422 -1.211 -1.038 73.838 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3585.800S Fri Sep 30 02:13:27 2022 -24.66217 -24.66067 -24.65826 -19.18328 -19.17007 -19.16017 -19.14749 -19.14448 -19.13613 -6.88221 -1.21954 -1.17847 -1.17257 -1.08491 -1.06078 -1.04468 -1.04180 -1.03194 -1.02189 -0.60739 -0.60057 -0.58407 -0.57167 -0.56868 -0.55379 -0.55305 -0.53469 -0.51850 -0.51282 -0.47195 -0.44944 -0.43949 -0.43048 -0.42409 -0.41852 -0.41612 -0.40970 -0.39946 -0.39542 -0.38613 -0.37975 -0.36775 -0.35488 -0.34913 -0.33837 -0.32835 -0.02350 0.00080 0.01567 0.03512 0.05112 0.05661 0.08356 0.09134 0.09383 0.10030 0.12244 0.12390 0.13528 0.13841 0.14395 0.15161 0.16199 0.16272 0.16486 0.17514 0.18034 0.18696 0.19617 0.20810 0.21265 0.21456 0.22514 0.22700 0.23224 0.23788 0.25078 0.25348 0.25641 0.26414 0.27369 0.27636 0.28179 0.28975 0.29158 0.29778 0.31215 0.31802 0.33581 0.34180 0.35995 0.36609 0.37205 0.37940 0.39678 0.41057 0.42605 0.46242 0.46406 0.48139 0.48853 0.49443 0.50517 0.50744 0.52369 0.53741 0.53926 0.54441 0.55195 0.56612 0.58092 0.58310 0.60247 0.60892 0.61930 0.64744 0.67984 0.76242 0.88599 0.91386 0.93012 0.93908 0.95374 0.96138 0.97601 0.98531 0.99064 1.00681 1.00966 1.02217 1.03709 1.04520 1.05434 1.06262 1.06794 1.08144 1.13726 1.15006 1.19828 1.20461 1.22856 1.24497 1.25997 1.27241 1.29589 1.30672 1.31786 1.33596 1.34341 1.34543 1.37327 1.37688 1.38012 1.38820 1.40064 1.40828 1.42136 1.44096 1.44554 1.45725 1.47629 1.48841 1.50355 1.53313 1.53611 1.56761 1.57461 1.60208 1.62896 1.64000 1.66620 1.67146 1.69468 1.71682 1.74544 1.75679 1.77022 1.80157 1.81937 1.91656 1.98432 1.99475 1.99875 2.01088 2.06603 2.08627 2.10787 2.15951 2.19299 2.20925 2.22778 2.25515 2.25713 2.28145 2.30657 2.37681 2.39778 2.42856 2.44090 2.50512 2.51467 2.57140 2.64374 2.64800 2.65782 2.70737 2.74003 2.78355 2.82177 2.87381 3.04826 3.08828 3.09822 3.10276 3.11160 3.12096 3.13782 3.16583 3.17595 3.18591 3.21969 3.27454 3.27771 3.28891 3.29955 3.32088 3.34119 3.41217 3.59785 3.65536 3.68690 3.69677 3.70213 3.75829 3.76603 3.78916 3.80052 3.82097 3.82756 3.83227 3.86087 3.87080 3.87717 3.87948 3.89044 3.90314 3.91703 3.95370 3.96682 4.07353 4.24022 4.25131 4.37860 4.63410 4.65105 4.95449 4.97005 4.97976 5.00225 5.03374 5.09168 5.31207 5.34651 5.35874 5.38702 5.42867 5.47782 5.59417 5.61358 5.62219 5.62924 5.63919 5.74784 6.31054 6.31159 6.38157 6.41253 6.43521 6.46173 6.46771 6.60015 6.67267 14.55081 49.84786 49.85747 49.86830 49.89205 49.89611 49.96626 66.81070 66.83465 66.84234 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 B F F F O H H H H H O H O H H H O H O H O H 0.915094 -0.346598 -0.403187 -0.368606 -0.786232 0.523498 0.433946 0.269951 0.308256 0.291914 -0.761678 0.422468 -0.729391 0.371622 0.303927 0.416235 -0.513215 0.247661 -0.575455 0.297562 -0.600487 0.282713 -0.00000 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 0.915094 -0.346598 -0.403187 -0.368606 0.171211 -0.035282 0.058467 0.042702 -0.007941 -0.025860 0.00000 8.21084428e-01 5.55782485e-01 5.26018032e-01 7.42350868e+01 3.47170414e-01 6.53514178e+01 -3.65775337e-01 -8.70409860e-01 5.79825110e+01 -0.0015 -0.0014 0.0004 2.3230 4.4522 6.0175 35.2748 50.3979 57.8018 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2680 50.3954 57.8006 79.7488 104.2328 107.9127 118.5499 141.1981 158.2702 171.5721 188.3478 205.7256 223.9568 238.5684 243.1209 278.9398 285.3006 305.3210 367.6430 371.9872 379.8313 396.8869 419.9355 471.1986 486.8936 497.9596 510.7193 523.0324 554.4796 592.0851 647.2316 688.7355 735.6408 754.9431 852.0463 922.4155 944.3700 966.7644 1061.4323 1079.5863 1273.9647 1357.9885 1626.4022 1633.8437 1661.6639 1679.8771 1683.2502 1803.3831 2169.2160 3252.0087 3349.7131 3502.7113 3537.7515 3674.7740 3716.6204 3730.7236 3797.6140 3870.7732 3881.2068 3899.5854 5.2073 4.9687 8.2233 6.4347 7.5877 5.9429 8.1200 5.4993 4.6894 1.3058 5.6913 5.7586 6.0672 1.3545 2.8953 5.7642 5.8974 1.2082 1.4752 2.3373 1.2360 3.4648 1.2354 1.3342 2.1297 2.4280 6.5340 1.5792 1.2887 1.1189 1.1140 1.0571 8.5903 1.0756 1.1024 5.0437 1.1564 1.1371 5.9108 3.8422 1.2124 1.2024 1.0817 1.0820 1.0708 1.0706 1.0750 1.0578 1.1075 1.0680 1.0650 1.0460 1.0859 1.0567 1.0546 1.0481 1.0791 1.0666 1.0713 1.0738 0.0038 0.0074 0.0162 0.0241 0.0486 0.0408 0.0672 0.0646 0.0692 0.0226 0.1190 0.1436 0.1793 0.0454 0.1008 0.2642 0.2828 0.0664 0.1175 0.1906 0.1051 0.3216 0.1284 0.1745 0.2975 0.3547 1.0041 0.2545 0.2334 0.2311 0.2750 0.2954 2.7390 0.3612 0.4715 2.5285 0.6076 0.6262 3.9236 2.6385 1.1594 1.3064 1.6858 1.7018 1.7419 1.7800 1.7945 2.0269 3.0705 6.6547 7.0405 7.5611 8.0078 8.4071 8.5825 8.5953 9.1689 9.4156 9.5081 9.6210 1.8685 12.9905 2.3806 1.8501 5.0228 1.9039 2.3752 1.7780 15.4247 80.2956 38.4385 13.5138 20.3397 121.6056 7.6908 13.2625 36.6345 30.5484 54.1476 9.5649 121.8301 77.3870 65.4859 32.9696 1.0791 25.8939 18.1879 132.8588 89.7405 450.7392 173.3126 80.6516 5.1888 54.2506 214.8501 348.7178 29.9917 137.9702 375.7509 265.4795 290.2087 113.6564 63.0989 102.7673 29.1877 25.4784 51.5494 107.1102 2474.3035 899.7284 869.6435 263.8312 866.1566 374.2442 248.6743 164.9204 221.9154 81.5307 101.4508 116.8948 -0.01 -0.01 -0.11 0.01 -0.03 -0.13 -0.05 -0.02 -0.09 0.01 0.02 -0.09 -0.01 0.00 -0.09 -0.01 0.00 -0.06 -0.00 -0.01 -0.08 -0.35 0.14 0.33 0.04 -0.01 -0.08 0.09 0.00 0.17 0.02 -0.03 -0.03 -0.04 -0.01 0.07 -0.01 -0.02 -0.01 0.03 0.01 -0.05 0.09 -0.07 0.01 0.04 -0.03 0.07 0.04 0.00 -0.07 0.03 -0.00 -0.08 -0.13 0.06 0.29 -0.08 0.04 0.19 0.12 0.03 0.30 0.34 0.11 0.45 0.03 -0.00 -0.00 0.01 0.02 0.13 0.19 -0.00 -0.02 -0.01 -0.02 -0.13 -0.07 -0.00 0.00 -0.04 0.02 0.07 -0.05 -0.02 -0.08 -0.44 0.22 0.24 0.06 0.01 -0.07 -0.06 -0.02 -0.09 -0.02 -0.04 -0.16 -0.06 -0.01 -0.07 -0.00 0.03 0.14 0.01 -0.01 0.16 0.01 -0.10 -0.17 -0.03 0.04 0.10 0.13 -0.02 0.03 0.19 -0.03 -0.01 -0.14 0.09 0.19 -0.07 0.04 0.09 -0.09 -0.05 -0.18 -0.34 -0.18 -0.35 0.09 0.02 -0.03 -0.00 0.16 0.15 0.35 0.03 -0.06 -0.04 -0.11 -0.17 0.06 0.02 -0.03 0.00 -0.05 -0.09 0.02 0.07 0.03 -0.21 -0.22 0.05 -0.19 0.05 0.05 -0.03 0.07 0.20 0.00 0.04 0.23 -0.05 -0.04 0.20 -0.07 -0.09 -0.18 -0.11 -0.04 -0.19 0.07 0.08 0.30 -0.07 -0.07 -0.17 -0.26 0.01 -0.05 -0.22 0.03 -0.01 -0.05 -0.15 0.02 -0.02 -0.14 -0.13 -0.05 0.06 0.11 -0.06 0.15 0.12 0.01 -0.11 0.02 -0.02 -0.07 0.04 0.03 -0.10 0.01 -0.01 -0.15 0.04 0.04 -0.13 -0.00 0.06 -0.08 -0.04 0.02 -0.11 -0.02 -0.17 0.24 -0.06 -0.05 -0.11 0.14 0.04 0.17 0.02 -0.17 0.16 -0.04 -0.10 0.20 -0.08 0.19 0.05 -0.12 0.20 -0.01 -0.07 -0.23 0.25 -0.03 0.13 0.12 -0.16 -0.04 -0.13 0.14 -0.07 -0.16 0.08 -0.13 0.21 -0.07 -0.06 0.14 -0.08 0.11 0.23 -0.01 0.11 0.34 0.01 -0.02 -0.01 -0.02 0.08 -0.20 0.14 0.01 0.06 -0.06 0.07 0.14 -0.10 -0.22 -0.06 -0.06 -0.14 0.03 -0.01 -0.19 -0.11 -0.10 0.13 -0.10 0.03 -0.08 -0.06 0.06 0.23 0.03 -0.01 -0.18 -0.21 0.10 -0.16 -0.18 0.11 0.00 0.21 -0.05 0.05 0.17 -0.04 -0.16 -0.14 0.16 0.01 0.23 -0.03 -0.09 0.10 0.06 -0.20 0.13 0.13 0.10 -0.09 0.04 0.08 -0.08 0.05 0.26 0.06 -0.06 -0.05 -0.12 -0.28 -0.01 -0.05 -0.04 -0.02 -0.03 -0.01 -0.01 0.07 -0.11 -0.04 -0.11 0.04 0.02 -0.11 -0.11 0.04 -0.08 -0.01 -0.00 -0.09 -0.06 -0.04 -0.13 -0.08 0.10 0.04 -0.14 0.01 -0.09 -0.02 -0.10 0.12 0.20 -0.12 0.07 0.16 0.13 -0.09 0.15 0.17 -0.05 0.10 -0.06 0.22 0.29 0.13 -0.07 0.18 0.14 0.31 -0.05 0.08 0.43 0.20 -0.12 -0.03 -0.06 -0.11 -0.03 -0.09 0.02 -0.09 -0.02 -0.10 -0.18 -0.10 0.02 0.06 -0.09 -0.00 0.09 0.01 -0.01 0.28 -0.18 0.01 0.00 0.11 0.06 -0.10 -0.24 0.09 -0.08 -0.16 0.07 -0.09 -0.21 0.15 0.07 0.03 -0.15 0.13 0.32 -0.12 0.01 0.04 -0.03 -0.15 -0.12 -0.02 -0.08 -0.07 0.11 -0.12 0.08 0.09 -0.18 0.14 -0.02 -0.15 -0.11 0.08 -0.13 0.02 -0.13 -0.07 0.33 -0.06 -0.20 0.06 0.10 -0.01 0.04 0.08 -0.02 0.13 -0.13 -0.00 0.03 0.07 0.17 0.17 0.00 0.06 0.03 -0.01 0.08 -0.02 -0.00 0.03 0.05 -0.06 -0.04 0.05 0.07 0.07 0.06 0.07 0.07 0.02 0.08 0.07 0.06 -0.30 -0.10 -0.04 -0.12 0.24 0.17 0.34 -0.12 -0.01 0.06 -0.01 -0.17 0.01 -0.05 -0.15 0.01 0.03 -0.03 -0.06 0.06 -0.01 0.06 -0.15 -0.25 0.06 -0.06 -0.04 -0.13 0.10 0.13 -0.06 0.06 0.04 -0.23 -0.12 -0.06 -0.25 -0.10 -0.08 0.30 -0.16 -0.03 0.15 -0.29 -0.14 0.04 -0.08 0.01 0.04 -0.07 -0.08 0.03 -0.15 0.04 0.05 -0.06 -0.05 0.06 -0.01 0.07 0.08 -0.04 0.06 0.06 -0.00 0.09 0.01 0.05 0.03 -0.13 0.32 0.08 -0.16 0.08 -0.16 0.00 -0.09 -0.11 0.01 -0.04 -0.06 -0.01 0.02 0.01 -0.10 0.09 0.00 -0.04 -0.23 -0.23 -0.03 0.03 -0.01 -0.12 0.31 0.10 -0.06 0.34 0.15 0.06 0.02 0.02 0.08 -0.01 0.02 -0.16 0.08 -0.01 0.31 0.27 0.31 0.00 0.02 0.01 0.02 -0.01 0.04 0.01 0.03 0.01 0.01 0.03 -0.00 -0.02 0.01 0.01 -0.02 0.03 0.01 -0.02 0.00 -0.01 -0.02 -0.06 -0.02 0.03 -0.01 -0.02 0.02 0.00 -0.27 -0.03 0.00 0.02 -0.04 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.01 0.04 0.02 -0.04 -0.02 0.04 -0.03 -0.00 0.06 -0.03 -0.02 -0.06 -0.03 -0.02 -0.06 -0.02 -0.02 -0.03 -0.04 -0.06 0.75 0.30 0.47 -0.08 -0.03 -0.01 -0.19 0.12 0.03 0.03 -0.04 -0.01 -0.20 -0.14 -0.05 -0.04 -0.01 -0.00 -0.01 0.03 -0.01 -0.02 -0.04 0.01 0.26 0.23 0.10 0.02 -0.01 -0.00 0.24 -0.05 -0.18 -0.01 -0.01 0.01 0.07 0.08 0.01 -0.02 0.02 -0.02 -0.05 0.04 -0.02 -0.06 0.04 -0.00 0.02 -0.06 -0.02 0.03 0.04 0.02 0.00 0.05 0.03 0.29 0.15 0.09 0.35 0.09 0.13 0.15 -0.13 -0.06 0.52 -0.04 0.18 0.04 0.02 0.02 0.02 0.09 -0.07 0.04 -0.00 0.02 0.03 -0.01 0.05 0.10 0.03 -0.00 0.11 -0.09 -0.14 0.08 0.11 0.11 -0.04 0.16 -0.05 0.24 -0.23 0.10 -0.02 -0.07 0.13 -0.20 -0.17 0.07 -0.13 -0.16 0.04 -0.11 0.10 -0.25 -0.17 0.12 -0.25 -0.27 -0.11 0.05 -0.10 0.11 -0.23 0.25 0.03 0.14 0.02 0.03 0.17 -0.06 0.07 -0.05 -0.01 0.00 0.01 -0.08 -0.13 0.08 -0.22 -0.24 -0.02 -0.05 -0.07 0.02 0.01 -0.16 0.13 -0.06 0.04 -0.06 -0.04 -0.00 -0.05 -0.08 -0.06 -0.05 -0.02 -0.03 -0.10 -0.08 -0.09 -0.10 -0.27 -0.09 0.09 0.12 0.08 0.22 -0.09 -0.10 0.14 0.25 0.24 -0.05 0.21 0.19 -0.10 -0.08 0.08 -0.20 -0.13 0.09 -0.19 0.29 0.33 0.03 -0.07 0.07 -0.20 0.11 0.06 0.20 0.04 0.01 0.09 0.03 -0.07 0.03 0.02 -0.02 -0.14 -0.08 -0.09 0.05 -0.10 -0.00 0.05 0.00 -0.02 -0.00 0.00 -0.01 0.00 0.03 -0.00 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.03 0.00 -0.01 0.01 -0.01 0.00 0.81 -0.22 -0.13 -0.03 0.10 -0.01 -0.01 -0.02 -0.01 0.00 0.03 -0.01 -0.04 0.07 0.07 0.03 0.09 -0.01 0.06 0.04 0.02 0.03 -0.12 -0.09 0.01 0.12 -0.03 -0.02 -0.01 -0.02 0.05 -0.04 -0.08 -0.05 0.00 0.03 -0.16 0.02 0.38 -0.04 -0.05 0.03 -0.03 -0.12 0.02 0.00 -0.02 0.01 0.01 -0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.04 0.04 0.02 -0.01 -0.01 0.08 0.03 0.01 0.04 -0.03 -0.03 -0.62 0.18 0.09 -0.06 -0.09 -0.04 -0.05 -0.07 -0.11 0.01 -0.03 0.01 0.05 -0.05 -0.05 0.14 0.22 0.03 0.21 0.12 0.08 -0.01 0.12 0.08 0.08 0.30 -0.01 -0.10 -0.04 -0.09 -0.14 -0.01 -0.01 0.04 0.01 -0.03 0.14 -0.02 -0.29 -0.10 -0.13 0.06 0.05 -0.28 0.13 -0.07 0.06 0.00 -0.08 0.05 0.12 -0.09 -0.08 0.09 -0.01 0.18 -0.19 0.00 -0.02 0.00 0.02 0.09 -0.04 0.07 -0.14 -0.05 0.19 0.07 -0.12 0.01 -0.25 0.05 -0.05 -0.11 0.24 0.12 -0.15 0.04 0.11 -0.14 0.08 0.26 -0.12 -0.08 0.23 -0.13 -0.04 0.17 -0.06 0.13 0.22 -0.11 -0.14 -0.03 0.04 0.02 -0.16 0.18 0.33 -0.08 0.15 -0.07 -0.14 0.17 0.02 -0.05 -0.10 0.03 -0.12 0.10 0.02 -0.01 -0.05 -0.02 0.03 -0.10 0.01 0.03 0.07 -0.10 -0.04 -0.11 0.05 -0.00 0.01 -0.01 0.01 -0.02 0.02 0.01 0.02 0.09 0.06 0.33 -0.18 0.00 0.09 0.06 0.01 0.04 -0.13 0.27 -0.18 0.15 0.16 -0.27 0.19 -0.17 0.05 0.07 -0.16 0.09 0.02 0.33 -0.32 0.12 -0.12 0.02 0.11 -0.03 -0.01 0.01 -0.04 -0.08 -0.13 -0.13 0.25 -0.15 -0.09 0.17 -0.01 0.04 0.06 -0.03 0.08 0.00 -0.01 -0.02 -0.00 -0.01 -0.00 -0.03 0.02 -0.03 0.02 -0.01 -0.02 0.00 -0.03 0.02 0.02 0.03 0.01 0.01 0.01 0.02 0.04 0.14 -0.14 -0.07 0.02 -0.01 0.56 0.02 -0.02 -0.03 0.13 -0.03 0.01 0.05 -0.08 0.02 0.12 0.04 -0.01 -0.02 0.02 -0.01 0.00 -0.05 -0.40 -0.22 0.03 -0.02 -0.04 0.01 -0.00 0.00 0.31 -0.20 -0.44 0.02 0.01 -0.01 0.08 -0.01 -0.16 -0.00 -0.02 0.00 -0.07 0.08 -0.02 0.01 -0.01 -0.01 0.04 -0.03 0.03 -0.05 0.03 -0.02 -0.02 -0.05 -0.03 0.07 0.05 0.03 0.10 0.06 0.02 0.09 0.03 0.05 0.06 -0.06 0.00 -0.04 -0.22 -0.10 -0.01 -0.08 0.59 -0.02 -0.01 -0.02 0.03 0.03 -0.03 -0.02 0.05 0.03 -0.09 -0.01 0.11 -0.07 0.12 0.03 0.04 -0.13 -0.07 -0.01 -0.01 -0.02 -0.08 0.07 0.15 0.01 0.00 0.01 0.02 -0.01 -0.00 0.01 -0.04 -0.03 -0.11 0.64 -0.01 -0.00 -0.01 0.00 -0.05 0.08 -0.05 0.06 -0.10 0.03 0.07 0.05 0.10 -0.10 -0.08 -0.10 -0.05 -0.03 -0.06 -0.10 -0.10 -0.23 -0.08 -0.06 -0.01 -0.11 0.28 -0.11 0.03 -0.06 0.48 0.03 -0.01 0.01 -0.07 -0.03 0.11 -0.03 0.07 0.01 -0.05 -0.05 0.11 0.23 0.06 0.20 -0.01 -0.05 -0.08 -0.01 0.01 0.01 0.26 -0.05 -0.15 -0.01 0.01 -0.02 -0.00 0.02 -0.09 0.02 -0.05 -0.03 -0.06 0.50 -0.00 -0.02 0.00 -0.02 -0.00 -0.03 -0.03 0.04 0.01 -0.01 -0.01 0.01 0.01 -0.04 0.02 0.03 -0.06 0.04 0.03 -0.05 0.03 0.05 -0.03 0.73 -0.01 0.04 0.06 0.06 -0.05 -0.06 0.12 0.01 0.02 0.03 0.03 -0.16 -0.23 0.04 -0.02 -0.01 0.03 0.00 -0.02 -0.13 0.02 -0.08 0.04 -0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.07 0.01 -0.06 -0.03 -0.13 -0.06 0.51 -0.00 -0.02 -0.00 -0.04 0.15 -0.00 0.05 -0.04 0.00 -0.01 0.08 0.15 -0.15 -0.09 0.02 0.07 0.01 -0.07 0.17 -0.07 -0.13 0.23 -0.13 -0.14 0.17 -0.03 -0.06 -0.02 0.48 -0.01 -0.01 0.22 0.01 0.15 0.15 -0.11 -0.01 0.01 0.02 0.03 -0.09 -0.16 -0.10 0.06 0.06 -0.10 0.09 0.03 -0.09 0.20 0.08 -0.07 0.07 0.11 -0.01 0.00 -0.02 0.03 -0.13 -0.30 -0.01 -0.05 -0.02 -0.02 -0.12 0.32 0.02 0.02 -0.01 0.09 -0.18 0.01 0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.02 0.02 -0.03 -0.03 -0.02 -0.01 0.03 0.04 -0.00 0.06 0.05 0.01 -0.02 -0.13 0.10 -0.02 -0.02 -0.02 0.27 -0.00 -0.03 -0.02 -0.04 -0.02 -0.06 -0.04 -0.00 -0.03 -0.03 0.02 -0.02 -0.01 -0.03 0.05 -0.04 0.16 0.62 0.53 0.02 -0.02 -0.00 0.00 0.02 0.01 0.08 -0.16 -0.37 -0.00 0.01 0.00 0.01 -0.01 0.03 -0.01 0.00 0.01 -0.02 -0.05 -0.01 0.04 0.03 0.01 0.07 0.01 -0.00 -0.05 0.01 0.04 -0.03 -0.05 -0.03 -0.03 0.02 -0.02 -0.05 0.01 -0.00 -0.05 0.02 -0.14 0.00 0.22 -0.01 -0.21 0.00 -0.29 0.13 0.14 -0.01 -0.01 0.02 -0.01 -0.26 -0.13 0.13 0.01 -0.00 -0.02 -0.04 -0.24 0.20 0.31 -0.20 0.10 -0.13 0.03 -0.24 -0.00 -0.02 0.01 0.36 0.14 0.30 0.01 -0.00 -0.01 0.16 -0.17 0.10 -0.01 0.01 0.01 0.01 -0.12 0.01 -0.09 0.02 0.03 -0.04 -0.10 -0.02 0.09 -0.00 0.02 -0.09 0.10 0.02 0.12 -0.00 -0.06 0.18 0.00 -0.15 0.17 -0.05 0.07 -0.05 -0.01 0.01 -0.21 0.13 -0.28 -0.13 -0.11 -0.17 -0.00 -0.02 0.01 0.16 0.09 -0.06 -0.03 0.02 0.01 -0.09 -0.27 0.25 -0.17 0.21 0.02 -0.06 -0.09 -0.21 -0.01 -0.02 -0.00 0.46 0.12 0.22 0.01 -0.01 0.00 -0.16 0.15 0.01 0.02 0.02 0.01 -0.01 -0.08 -0.02 -0.01 0.08 0.05 0.11 -0.04 -0.03 0.03 -0.01 0.14 -0.13 0.00 -0.01 0.02 -0.01 -0.15 0.05 0.00 -0.16 0.01 0.00 -0.18 0.02 0.04 -0.00 0.15 -0.09 0.20 -0.31 -0.29 -0.08 -0.01 0.03 -0.00 -0.18 -0.05 0.11 -0.02 0.01 0.02 0.11 0.20 -0.21 0.17 -0.25 -0.04 0.20 -0.09 0.31 0.00 0.01 -0.00 -0.35 -0.10 -0.17 0.01 0.01 -0.00 0.11 -0.09 0.01 0.01 0.00 -0.00 -0.06 0.16 -0.02 -0.04 0.07 -0.21 -0.01 -0.07 0.20 0.01 -0.24 -0.16 -0.00 -0.00 0.21 0.01 0.34 -0.11 -0.06 0.35 -0.03 0.04 0.30 -0.07 -0.04 -0.01 0.01 0.01 -0.07 -0.00 -0.13 -0.10 -0.16 -0.05 0.00 -0.04 -0.30 -0.09 0.19 0.05 -0.04 -0.03 0.00 0.04 -0.05 0.35 -0.11 0.19 0.12 -0.14 0.01 0.01 0.02 0.00 -0.08 0.02 0.03 0.02 -0.01 -0.00 0.03 -0.01 -0.02 -0.01 0.01 0.02 -0.02 -0.11 -0.01 -0.03 -0.05 0.02 -0.09 -0.01 -0.01 0.02 0.04 -0.04 0.04 0.05 -0.02 0.06 -0.04 0.08 0.13 0.01 0.06 0.11 -0.11 -0.05 -0.01 0.15 -0.01 -0.13 -0.18 -0.21 -0.27 -0.25 -0.15 -0.02 0.04 -0.03 -0.37 -0.09 0.25 -0.01 0.02 0.00 -0.10 0.12 -0.03 0.47 -0.20 0.20 0.09 -0.10 0.05 0.01 0.00 0.02 -0.15 -0.06 -0.09 0.00 -0.01 -0.02 0.16 -0.18 0.06 0.02 0.00 0.01 -0.03 0.05 -0.02 -0.03 -0.00 0.00 -0.02 -0.06 -0.02 0.04 -0.00 0.01 -0.05 0.05 0.01 0.04 -0.01 -0.01 0.05 -0.03 -0.01 0.05 -0.01 -0.00 -0.00 0.02 -0.00 0.05 -0.08 0.06 0.58 0.54 0.32 -0.01 0.01 -0.01 -0.12 -0.02 0.08 0.01 -0.03 0.02 -0.05 0.10 -0.04 0.15 -0.06 0.06 -0.15 0.18 -0.04 0.01 0.01 0.00 -0.22 -0.07 -0.14 -0.00 -0.00 -0.00 0.07 -0.07 -0.00 -0.04 -0.01 -0.02 0.08 -0.10 0.04 -0.01 -0.01 0.01 -0.03 -0.02 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.03 -0.00 0.01 -0.05 -0.11 -0.09 -0.05 0.12 0.10 0.04 0.01 -0.01 0.30 0.27 0.46 0.02 0.01 0.06 -0.01 -0.00 -0.02 -0.13 -0.12 -0.04 -0.03 0.01 -0.01 0.31 -0.12 -0.11 0.15 0.07 0.14 0.08 0.05 0.23 -0.02 -0.03 -0.04 0.24 0.18 0.37 -0.01 0.01 0.00 0.18 -0.17 -0.01 0.00 -0.00 -0.01 0.00 0.06 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.02 0.01 -0.01 0.01 -0.02 -0.00 0.01 -0.00 -0.02 0.03 0.06 0.16 -0.05 -0.03 -0.04 -0.05 -0.06 -0.05 -0.05 -0.04 0.02 0.00 0.02 0.09 -0.13 -0.25 0.01 -0.00 0.00 -0.08 -0.06 0.10 -0.22 0.10 -0.11 -0.05 -0.03 -0.15 0.00 0.01 0.00 -0.07 -0.05 -0.11 -0.05 0.02 0.01 0.62 -0.57 -0.09 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 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.04 -0.03 -0.06 0.00 -0.00 0.03 0.02 0.00 -0.00 -0.33 -0.06 -0.45 0.11 0.11 0.08 0.01 -0.01 0.01 0.07 0.02 -0.04 -0.02 -0.00 -0.02 0.27 0.18 -0.33 -0.10 0.05 -0.04 0.27 -0.00 0.52 -0.01 -0.01 0.04 0.23 0.01 0.04 -0.01 0.00 0.00 0.08 -0.08 -0.01 -0.02 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.13 -0.09 0.28 0.14 0.03 -0.03 -0.17 -0.27 -0.26 0.17 0.07 0.02 -0.27 0.23 0.15 -0.13 0.27 0.10 -0.41 -0.00 0.03 0.02 -0.01 0.09 0.09 0.13 -0.11 -0.10 -0.04 0.01 0.01 0.01 0.01 0.01 -0.01 -0.02 0.02 0.01 -0.20 0.18 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.04 -0.01 -0.01 -0.02 0.10 0.07 0.13 -0.01 0.01 0.00 0.22 -0.20 -0.01 0.00 0.01 0.00 -0.02 0.04 -0.01 -0.00 0.02 -0.00 -0.02 -0.01 -0.01 0.00 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.01 -0.02 0.21 0.31 0.24 0.17 -0.29 -0.25 0.00 0.02 -0.00 0.09 0.12 0.15 0.08 0.08 0.01 -0.01 0.00 0.01 0.04 0.04 -0.01 0.01 -0.00 -0.00 -0.39 0.42 -0.09 -0.07 -0.03 -0.05 0.18 -0.26 0.02 -0.01 -0.03 -0.02 0.20 0.10 0.22 -0.01 0.00 -0.00 0.06 -0.06 0.00 -0.01 0.01 0.00 -0.01 -0.08 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.00 -0.04 -0.06 -0.18 0.18 -0.14 0.25 0.26 0.01 -0.02 0.00 -0.06 0.03 -0.08 -0.13 -0.14 -0.01 0.00 -0.00 -0.01 -0.05 -0.09 -0.05 0.04 -0.04 0.02 -0.28 0.49 -0.20 0.04 0.04 0.05 -0.30 0.45 -0.05 -0.01 -0.02 -0.00 0.16 0.06 0.14 0.00 0.00 0.00 -0.02 0.03 -0.01 0.02 -0.01 -0.00 -0.01 0.12 -0.00 0.03 -0.30 0.46 0.06 0.06 -0.03 -0.01 -0.03 -0.15 -0.06 0.06 -0.02 -0.04 0.12 -0.06 0.12 0.03 -0.14 -0.17 0.24 -0.06 -0.00 -0.08 0.01 0.03 0.03 0.04 0.09 0.10 0.01 -0.01 -0.00 0.01 -0.13 -0.31 -0.26 0.05 -0.02 -0.00 -0.16 0.05 0.05 0.04 -0.05 0.02 0.28 -0.38 -0.03 -0.00 -0.01 -0.01 -0.01 -0.01 -0.04 0.01 0.01 0.01 -0.14 0.16 -0.04 -0.01 0.01 -0.00 0.01 -0.07 0.00 0.00 0.00 -0.07 0.01 0.00 0.00 0.00 0.01 0.03 -0.00 0.00 0.00 -0.01 -0.05 -0.01 -0.05 -0.07 -0.03 -0.20 0.30 0.56 0.00 -0.05 0.00 -0.02 -0.02 -0.03 0.09 0.10 -0.01 0.00 0.01 -0.01 -0.10 -0.16 -0.09 0.01 0.04 -0.00 -0.25 0.09 0.11 0.10 0.04 0.08 0.33 -0.49 -0.02 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.05 0.06 -0.01 -0.01 0.01 0.00 0.01 -0.12 0.00 0.01 -0.07 0.02 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 -0.03 -0.01 -0.01 -0.01 -0.02 0.02 0.30 -0.02 0.22 -0.02 0.03 0.03 0.05 0.00 0.00 -0.00 -0.00 -0.03 -0.03 0.21 0.64 0.56 0.01 -0.00 0.00 -0.03 0.02 0.00 -0.02 0.07 0.03 0.03 -0.04 -0.01 0.00 -0.00 -0.01 -0.01 0.02 0.04 -0.02 -0.02 -0.02 0.14 -0.19 0.09 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.05 0.52 0.33 -0.07 -0.08 -0.02 -0.01 -0.08 -0.14 0.10 -0.11 -0.04 0.00 -0.05 0.01 -0.11 -0.17 -0.44 -0.16 0.22 0.16 0.01 0.16 -0.00 -0.01 0.03 -0.02 0.06 0.04 0.02 0.00 -0.01 -0.01 0.09 0.24 0.22 0.02 0.01 0.02 -0.16 0.15 0.01 0.01 0.03 0.02 0.07 -0.13 -0.05 0.00 -0.01 0.00 -0.07 -0.03 -0.08 0.00 -0.01 -0.00 0.01 -0.05 0.02 -0.01 0.00 0.00 -0.01 0.02 0.00 0.45 0.03 -0.02 -0.13 -0.08 -0.00 -0.02 -0.00 -0.01 -0.10 0.06 0.02 0.02 -0.01 0.02 -0.18 -0.28 0.23 -0.27 0.39 -0.51 -0.03 0.01 -0.00 0.01 0.01 0.01 -0.01 -0.03 -0.02 0.00 -0.01 0.01 0.08 0.15 0.10 0.01 0.02 -0.01 -0.07 0.02 0.04 -0.07 -0.03 -0.06 0.11 -0.16 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.01 -0.04 0.04 0.02 -0.01 0.00 0.01 -0.03 0.03 -0.01 0.08 0.04 0.05 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.02 -0.01 -0.06 0.16 0.29 0.56 0.18 -0.29 0.54 -0.01 -0.02 0.00 -0.02 -0.01 -0.03 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.05 -0.09 -0.07 -0.02 -0.00 -0.02 0.22 -0.21 0.01 0.08 0.01 0.06 -0.05 0.10 0.07 0.00 0.00 0.01 -0.05 -0.02 -0.05 0.00 0.00 0.00 -0.04 0.04 -0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.00 -0.11 0.01 0.02 0.02 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 -0.01 0.04 -0.01 -0.02 -0.03 -0.21 0.78 -0.20 0.36 -0.31 0.02 0.04 -0.00 0.01 -0.02 0.00 0.02 0.02 0.03 0.01 -0.01 0.00 0.02 0.06 0.08 -0.01 0.01 -0.03 0.05 -0.15 0.07 -0.06 0.01 -0.03 0.10 -0.08 0.08 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.00 0.00 -0.00 0.02 -0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.04 -0.01 0.03 -0.05 0.02 0.04 0.05 -0.01 0.01 -0.01 0.01 -0.28 -0.26 0.63 -0.01 0.00 0.00 0.06 0.02 -0.06 0.00 -0.00 -0.01 -0.07 -0.03 0.06 0.06 -0.04 0.02 0.02 0.06 0.06 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.07 -0.00 0.05 -0.05 0.34 -0.53 0.14 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 0.02 0.01 -0.00 0.01 0.00 0.00 -0.34 -0.42 0.05 -0.00 0.03 -0.00 -0.04 -0.04 0.09 0.04 -0.00 -0.01 -0.32 -0.12 0.26 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.28 0.18 -0.11 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.02 0.03 -0.04 -0.00 -0.13 0.60 -0.00 0.01 -0.01 0.05 -0.08 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 0.01 -0.00 -0.05 -0.09 0.02 0.01 -0.02 -0.00 -0.22 -0.29 0.03 0.01 -0.05 0.01 0.02 0.02 -0.04 -0.05 0.00 0.01 0.47 0.21 -0.38 0.00 0.00 -0.01 -0.07 -0.02 0.06 0.39 -0.25 0.15 0.03 0.02 0.07 -0.00 0.00 -0.00 0.04 -0.01 -0.02 0.01 0.03 -0.03 0.04 -0.12 0.40 0.00 -0.00 0.00 -0.02 0.04 -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 -0.02 -0.00 0.06 -0.01 0.02 -0.02 -0.02 -0.03 0.00 -0.16 0.43 -0.18 -0.02 -0.02 0.05 -0.01 -0.00 0.00 0.09 0.03 -0.08 -0.02 0.01 0.04 0.37 0.16 -0.32 0.05 -0.03 0.03 -0.08 -0.25 -0.43 0.03 -0.03 0.00 -0.39 0.08 0.22 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 0.01 -0.00 0.03 -0.07 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 -0.04 0.05 0.05 -0.02 0.03 0.01 -0.02 -0.01 0.00 0.13 -0.47 0.15 -0.02 -0.01 0.04 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.02 0.01 0.04 0.33 0.16 -0.30 0.02 -0.02 -0.00 -0.09 -0.23 -0.40 -0.04 0.03 0.01 0.47 -0.08 -0.22 0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.01 -0.00 0.02 -0.06 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 -0.05 0.02 0.47 0.64 -0.12 -0.33 0.44 -0.07 -0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.02 -0.02 0.04 -0.00 -0.00 0.00 0.08 0.06 -0.02 -0.01 -0.01 -0.00 0.06 -0.05 -0.01 0.03 -0.03 0.01 -0.07 0.12 0.05 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 0.00 0.00 -0.00 0.02 -0.02 0.01 0.01 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.07 0.04 0.01 0.82 -0.55 -0.02 0.04 0.01 0.02 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.04 -0.04 -0.07 0.01 -0.00 -0.00 0.05 -0.01 -0.06 -0.00 0.00 -0.00 0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.01 -0.01 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 -0.04 -0.03 0.00 -0.05 0.03 0.00 0.67 0.44 -0.03 0.00 -0.01 0.02 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.02 0.02 -0.02 0.37 -0.36 0.28 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.03 0.03 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 -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 -0.03 -0.02 0.00 -0.03 0.02 0.00 0.49 0.32 -0.02 -0.00 0.01 -0.02 -0.05 -0.01 0.03 0.01 -0.01 0.00 0.03 -0.03 0.02 -0.49 0.50 -0.39 0.00 0.00 0.00 -0.02 -0.03 -0.04 -0.02 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.03 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 0.01 -0.00 -0.00 -0.06 0.05 0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.03 -0.00 0.01 -0.03 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.05 -0.27 -0.34 -0.43 -0.00 -0.00 0.00 0.61 0.38 -0.30 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -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 0.00 0.01 -0.00 -0.00 0.03 0.02 0.00 0.00 0.00 0.00 0.06 0.01 -0.04 -0.05 0.06 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 -0.05 -0.05 -0.02 0.32 0.43 0.56 0.00 0.00 -0.00 0.47 0.29 -0.25 -0.00 0.00 0.00 0.00 -0.06 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.02 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 0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 -0.05 -0.02 -0.21 -0.01 -0.00 0.01 0.04 -0.05 -0.00 -0.00 0.00 -0.00 0.05 -0.05 0.04 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.04 -0.04 0.00 0.65 0.69 0.19 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.02 0.02 0.00 -0.01 -0.65 0.70 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.02 -0.02 0.00 0.00 -0.00 -0.07 -0.05 0.04 -0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.00 -0.00 0.00 0.04 0.04 0.01 0.03 -0.04 0.01 0.16 0.01 -0.22 0.00 -0.00 0.00 -0.00 0.00 -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 0.03 0.02 -0.00 0.00 -0.00 0.00 0.69 0.08 -0.49 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.01 0.01 -0.02 -0.02 -0.01 0.01 -0.04 0.02 0.02 -0.01 -0.46 0.24 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 -0.00 -0.00 -0.00 -0.01 0.43 0.02 -0.28 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.01 -0.02 0.01 0.00 -0.00 -0.02 -0.05 0.04 -0.04 0.77 -0.37 -0.00 -0.00 0.00 0.01 0.01 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 0.02 0.01 -0.00 0.01 -0.00 0.03 0.03 0.00 -0.02 0.00 -0.00 -0.00 0.03 0.03 -0.05 0.06 -0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.52 -0.45 0.72 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.01 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 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.18 0.00 0.96 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.01 -0.06 0.13 0.15 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.00 -0.16 0.20 -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 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.04 -0.01 -0.05 -0.52 -0.10 0.81 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 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 176.06790 1597.36839 2632.02421 3494.74223 0.99994 0.00986 -0.00486 -0.00993 0.99986 -0.01378 0.00472 0.01383 0.99989 asymmetric 1 0.05422 0.03291 0.02478 1.12982 0.68569 0.51642 432588.3 50.74 72.51 83.16 114.74 149.97 155.26 170.57 203.15 227.72 246.85 270.99 295.99 322.22 343.25 349.80 401.33 410.48 439.29 528.96 535.21 546.49 571.03 604.19 677.95 700.53 716.45 734.81 752.53 797.77 851.88 931.22 990.94 1058.42 1086.19 1225.90 1327.15 1358.74 1390.96 1527.16 1553.28 1832.95 1953.84 2340.03 2350.74 2390.76 2416.97 2421.82 2594.67 3121.02 4678.92 4819.49 5039.62 5090.04 5287.18 5347.39 5367.68 5463.92 5569.18 5584.19 5610.63 0.164764 0.182715 0.183659 0.119798 -783.385855 -783.367905 -783.366960 -783.430821 114.655 61.739 134.407 0.000 0.000 0.000 0.889 2.981 41.404 0.889 2.981 31.064 112.878 55.777 61.939 1 0.594 1.982 5.509 2 0.595 1.977 4.802 3 0.596 1.974 4.531 4 0.600 1.963 3.897 5 0.605 1.946 3.374 6 0.606 1.943 3.306 7 0.609 1.934 3.124 8 0.615 1.912 2.788 9 0.621 1.893 2.570 10 0.626 1.877 2.418 11 0.633 1.856 2.244 12 0.640 1.832 2.081 13 0.649 1.805 1.927 14 0.657 1.782 1.814 15 0.659 1.774 1.780 16 0.679 1.712 1.540 17 0.683 1.701 1.502 18 0.696 1.664 1.388 19 0.740 1.539 1.090 20 0.744 1.530 1.072 21 0.750 1.513 1.040 22 0.763 1.477 0.974 23 0.783 1.427 0.892 24 0.828 1.314 0.734 25 0.843 1.279 0.692 26 0.853 1.255 0.663 27 0.866 1.226 0.632 28 0.878 1.199 0.603 29 0.910 1.130 0.535 30 0.950 1.049 0.463 0.788416e-55 -55.103245 -126.879910 0.481897e+21 20.682954 47.624261 0.625721e-69 -69.203619 -159.347222 1 0.586862e+01 0.768536 1.769619 2 0.410186e+01 0.612980 1.411439 3 0.357357e+01 0.553102 1.273564 4 0.258250e+01 0.412040 0.948758 5 0.196729e+01 0.293868 0.676657 6 0.189877e+01 0.278473 0.641207 7 0.172438e+01 0.236634 0.544869 8 0.143960e+01 0.158243 0.364369 9 0.127802e+01 0.106537 0.245311 10 0.117398e+01 0.069660 0.160398 11 0.106325e+01 0.026633 0.061326 12 0.967080e+00 -0.014537 -0.033474 13 0.881745e+00 -0.054657 -0.125852 14 0.822440e+00 -0.084896 -0.195480 15 0.805362e+00 -0.094009 -0.216464 16 0.689643e+00 -0.161376 -0.371581 17 0.671993e+00 -0.172635 -0.397508 18 0.620996e+00 -0.206911 -0.476430 19 0.496000e+00 -0.304518 -0.701179 20 0.488757e+00 -0.310907 -0.715890 21 0.476071e+00 -0.322328 -0.742188 22 0.450106e+00 -0.346685 -0.798272 23 0.418154e+00 -0.378664 -0.871905 24 0.357606e+00 -0.446595 -1.028323 25 0.341460e+00 -0.466661 -1.074526 26 0.330650e+00 -0.480632 -1.106696 27 0.318732e+00 -0.496574 -1.143403 28 0.307752e+00 -0.511799 -1.178461 29 0.281808e+00 -0.550047 -1.266530 30 0.254243e+00 -0.594750 -1.369464 0.382454e+07 6.582579 15.156948 1 0.638988e+01 0.805493 1.854716 2 0.463222e+01 0.665789 1.533036 3 0.410838e+01 0.613670 1.413028 4 0.313046e+01 0.495608 1.141179 5 0.252983e+01 0.403092 0.928154 6 0.246350e+01 0.391552 0.901583 7 0.229541e+01 0.360860 0.830911 8 0.202396e+01 0.306203 0.705057 9 0.187235e+01 0.272386 0.627192 10 0.177602e+01 0.249448 0.574375 11 0.167494e+01 0.224000 0.515779 12 0.158869e+01 0.201039 0.462909 13 0.151364e+01 0.180024 0.414520 14 0.146250e+01 0.165096 0.380148 15 0.144795e+01 0.160753 0.370148 16 0.135183e+01 0.130921 0.301456 17 0.133760e+01 0.126326 0.290877 18 0.129727e+01 0.113030 0.260261 19 0.120428e+01 0.080729 0.185885 20 0.119920e+01 0.078892 0.181656 21 0.119039e+01 0.075691 0.174284 22 0.117275e+01 0.069206 0.159353 23 0.115181e+01 0.061380 0.141332 24 0.111472e+01 0.047166 0.108604 25 0.110547e+01 0.043547 0.100271 26 0.109944e+01 0.041172 0.094802 27 0.109295e+01 0.038601 0.088881 28 0.108712e+01 0.036278 0.083533 29 0.107395e+01 0.030983 0.071341 30 0.106093e+01 0.025686 0.059144 0.100000e+01 0.000000 0.000000 0.918278e+08 7.962974 18.335426 0.137215e+07 6.137401 14.131887 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0870 1.4127 1.3370 2.8528 -50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177 8.6468 -9.5195 0.8727 6.9124 -6.3455 -6.8177 -6.6554 -9.9361 5.7647 13.5314 3.7668 41.2480 13.9499 -4.7880 -8.4097 -11.9322 -1363.3449 -821.8466 -256.4696 70.3174 -88.3452 34.3723 -50.0806 -11.3122 -19.4140 -339.9625 -198.9938 -181.3986 -43.8224 -25.1183 22.1044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5506195 1.576E-9 1.692E-5 0.1647642 0.1827149 -783.3679046 -783.3669604 -783.4308214 -8.1478957,-3.0148537,11.1627493,-3.6544019,1.6793373,-2.0157572 C01 [X(B1F3H12O6)] -0.8980496 0.5405668 -0.4013267 1.7959291 0.0434096 0.1140168 0.0676792 1.9442158 -0.1105399 0.154941 -0.0872153 1.8649521 -0.6588633 0.0918651 -0.2693059 0.0928393 -0.6385953 0.2535626 -0.2900033 0.2653799 -0.8683549 -0.9595956 0.0689118 0.1249107 0.0659667 -0.5669383 -0.0490015 0.132378 -0.0498861 -0.5794452 -0.60431 -0.1503034 0.016952 -0.1546245 -0.9785583 0.3056009 0.0213913 0.2866661 -0.6196219 -0.6941941 -0.1759103 -0.0750045 -0.2167048 -1.2440714 0.096854 -0.1101164 0.0894444 -1.0116708 0.4930361 0.4488803 -0.233427 0.3873063 1.1571328 -0.4115103 -0.2179159 -0.4337534 0.4391178 0.5275949 -0.1746008 0.3060768 -0.1575244 0.3412657 -0.2010787 0.2732254 -0.2020642 0.6825804 0.2923142 -0.0058771 0.0025474 0.0095061 0.3354683 -0.0578496 0.0366999 -0.0880529 0.2405496 0.3672956 0.0248207 -0.02699 0.0197875 0.2711333 -0.033993 -0.0510795 -0.0715606 0.3909222 0.3360923 0.0514557 -0.0282917 0.009486 0.4322611 -0.1975356 -0.0102655 -0.1854756 0.3925942 -0.7498195 0.010101 -0.1590951 -0.027488 -0.9120836 -0.0311307 -0.1156077 -0.001513 -0.6700985 0.307103 0.1130119 0.0526679 0.1149606 0.8947876 0.1685218 0.0580482 0.2135647 0.2864168 -0.797446 -0.1348378 -0.0833782 -0.1036321 -1.0276452 0.2383327 -0.0958022 0.2406403 -0.7861985 0.5480892 -0.1761421 0.1034545 -0.1718963 0.5014549 -0.0766218 0.1054125 -0.0721019 0.262526 0.3250119 0.0027967 0.0132666 0.004565 0.2772393 0.0671486 0.0064911 0.0132533 0.2421315 0.3493857 -0.0025421 0.2436307 0.0243408 0.3316392 -0.0002671 0.2198564 -0.0322279 0.7048259 -0.7777417 0.115795 -0.0387473 0.1629915 -0.6006594 0.037336 -0.039533 0.0430258 -0.6154458 0.4291754 0.0060797 0.0051109 0.0111682 0.265723 0.0103533 0.0332492 0.0406339 0.3035371 -0.6130417 -0.031924 -0.0894336 -0.0470926 -0.9198593 0.0757105 -0.0914544 0.0738882 -0.510688 0.4278189 -0.1125651 0.1325479 -0.0789873 0.4397295 -0.1505618 0.0786518 -0.1545029 0.3418314 -0.6658521 0.0055971 -0.1248239 0.0031839 -0.6059568 0.1630365 -0.1288646 0.1599419 -0.7239423 0.3220178 -0.018022 0.0133149 -0.0158311 0.3023171 -0.0963668 0.0302979 -0.0480846 0.2334809 62.1351494|0.9126354|68.3974275|4.3473906|-6.0546246|67.0364387 -0.000054208 0.000001467 0.000051114 -0.000002990 0.000000016 -0.000005605 0.000043768 -0.000003526 -0.000014476 0.000012995 0.000013490 -0.000015725 -0.000003306 -0.000031984 -0.000025922 0.000008630 0.000019785 -0.000005224 0.000007885 -0.000000856 0.000010565 0.000001442 -0.000008054 -0.000008018 -0.000008822 0.000011181 0.000004578 0.000000309 -0.000005583 0.000020348 -0.000011381 0.000010129 -0.000004355 -0.000000081 0.000009795 0.000004386 -0.000021738 -0.000003636 0.000012518 0.000003825 0.000038996 0.000020695 0.000003810 -0.000006730 0.000005256 0.000012943 -0.000041932 -0.000019356 0.000016995 -0.000027373 -0.000013970 0.000000274 0.000000122 0.000002952 -0.000004673 0.000002650 0.000003627 -0.000001216 -0.000001820 -0.000005259 -0.000011244 0.000018836 -0.000009655 0.000006784 0.000005026 -0.000008474 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 692.8646195161 22 22 22 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) -0.0232824767 0.000000 1.389300 0.000000 1.408808 2.303703 0.000000 1.396893 2.322781 2.295138 0.000000 1.522776 2.343197 2.384002 2.352359 0.000000 2.168684 2.622069 2.677545 3.296734 1.061262 0.000000 2.102654 3.216014 2.622880 2.582199 0.992884 1.651397 0.000000 3.891849 5.156808 3.438800 3.275299 4.445135 5.188283 3.921530 0.000000 3.686584 4.747860 3.049880 4.437504 3.129704 2.940487 2.579766 4.144745 0.000000 2.894368 1.893223 3.195469 4.127882 3.318650 2.920228 4.217290 6.555563 5.071172 0.000000 3.420547 4.717648 3.400054 3.564200 2.678845 3.117990 1.704975 3.293544 2.085883 5.688849 0.000000 3.359194 4.737657 3.257262 3.188640 3.031124 3.668370 2.152997 2.344144 2.619682 5.930182 0.991084 0.000000 3.352134 3.519690 3.462215 4.621634 2.486679 1.431025 2.897757 6.221910 3.101739 2.982743 3.997919 4.675968 0.000000 3.509598 3.916951 3.243527 4.755396 2.787946 1.878377 2.950338 5.830566 2.344428 3.460200 3.680276 4.343679 0.980845 0.000000 4.242636 5.505134 4.347578 4.262925 3.334893 3.755597 2.347793 3.866448 2.766288 6.485678 0.962636 1.571411 4.585570 4.321589 0.000000 3.436978 3.247564 3.516766 4.798455 2.936164 1.956765 3.551435 6.631414 3.790816 2.231480 4.778073 5.348081 0.981193 1.581931 5.443341 0.000000 3.698023 4.554925 2.875982 4.666782 3.328056 2.923702 3.049396 4.625757 0.969477 4.566336 2.960108 3.416086 2.763187 1.862532 3.698989 3.272954 0.000000 3.066911 3.925764 2.022428 4.024939 3.092261 2.862875 2.946298 4.072839 1.518629 4.087981 3.066704 3.280322 2.970434 2.220122 3.946934 3.283641 0.968127 0.000000 3.487564 4.807470 3.351152 2.770860 3.828146 4.660684 3.241926 0.962316 3.936526 6.298736 2.671568 1.703451 5.807052 5.520988 3.176334 6.287400 4.527074 4.062705 0.000000 2.758325 3.996275 2.856004 1.851618 3.336954 4.250767 2.974550 1.545303 4.136963 5.612747 2.956401 2.142709 5.490993 5.333222 3.568950 5.867786 4.603247 4.024193 0.973188 0.000000 3.632095 2.802408 3.771696 4.947189 3.781225 3.127353 4.621201 7.181321 5.145552 0.970565 6.021838 6.382322 2.725449 3.211906 6.787619 1.793782 4.537615 4.213277 6.933524 6.326939 0.000000 4.251861 3.389935 4.166700 5.541812 4.597813 3.971228 5.400325 7.603845 5.653371 1.551100 6.707543 7.011529 3.480758 3.795674 7.519137 2.526568 4.936705 4.552819 7.463005 6.863325 0.961162 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0215,-1.1212,-.0664;-1.2115,-1.835,-.1351;.1062,-.4789,1.1809;1.1036,-1.9133,-.3075;-.0718,-.0624,-1.1597;-.8948,.5995,-1.0561;.7495,.4955,-1.1678;3.5381,-.53,1.3916;.764,2.4293,.5396;-2.8968,-1.0689,.2615;2.0819,1.4825,-.771;2.6847,.8557,-.2956;-1.9153,1.5571,-.757;-1.4778,2.0719,-.0459;2.6024,1.9072,-1.4604;-2.6591,1.0643,-.3488;-.0349,2.3921,1.0875;.0185,1.5167,1.4974;3.3749,-.5152,.4433;2.7142,-1.2095,.2748;-3.5549,-.3559,.2824;-4.0596,-.4667,1.0928; 1.1298215 0.6856856 0.5164161 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= 292 RedAO= T EigKep= 1.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550619484555 -783.550619485 1 7.811798483239e+02 -3.244685513163e+03 9.871137083147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT49.900S Fri Sep 30 02:13:34 2022 -24.66217 -24.66068 -24.65826 -19.18328 -19.17007 -19.16017 -19.14749 -19.14448 -19.13613 -6.88221 -1.21954 -1.17847 -1.17257 -1.08491 -1.06078 -1.04468 -1.04180 -1.03194 -1.02189 -0.60739 -0.60057 -0.58407 -0.57167 -0.56868 -0.55379 -0.55305 -0.53469 -0.51850 -0.51282 -0.47195 -0.44944 -0.43949 -0.43048 -0.42409 -0.41852 -0.41612 -0.40970 -0.39946 -0.39542 -0.38613 -0.37975 -0.36774 -0.35488 -0.34913 -0.33837 -0.32835 -0.02350 0.00080 0.01567 0.03512 0.05112 0.05661 0.08356 0.09134 0.09383 0.10030 0.12244 0.12390 0.13528 0.13841 0.14395 0.15161 0.16199 0.16272 0.16486 0.17514 0.18034 0.18696 0.19617 0.20810 0.21265 0.21456 0.22514 0.22700 0.23224 0.23788 0.25078 0.25348 0.25641 0.26414 0.27369 0.27636 0.28179 0.28975 0.29158 0.29778 0.31215 0.31802 0.33581 0.34180 0.35995 0.36609 0.37205 0.37940 0.39678 0.41057 0.42605 0.46242 0.46406 0.48139 0.48853 0.49443 0.50517 0.50744 0.52369 0.53741 0.53926 0.54441 0.55195 0.56612 0.58092 0.58310 0.60247 0.60892 0.61930 0.64744 0.67984 0.76242 0.88599 0.91386 0.93012 0.93908 0.95374 0.96138 0.97601 0.98531 0.99064 1.00681 1.00966 1.02217 1.03709 1.04520 1.05434 1.06262 1.06794 1.08144 1.13726 1.15006 1.19828 1.20461 1.22856 1.24497 1.25997 1.27241 1.29589 1.30672 1.31786 1.33596 1.34341 1.34543 1.37327 1.37688 1.38012 1.38820 1.40064 1.40828 1.42136 1.44096 1.44554 1.45725 1.47629 1.48841 1.50355 1.53313 1.53611 1.56761 1.57461 1.60208 1.62896 1.64000 1.66620 1.67146 1.69468 1.71682 1.74544 1.75679 1.77022 1.80157 1.81937 1.91656 1.98432 1.99475 1.99875 2.01088 2.06603 2.08627 2.10787 2.15951 2.19299 2.20925 2.22778 2.25515 2.25713 2.28145 2.30657 2.37681 2.39778 2.42856 2.44090 2.50512 2.51467 2.57140 2.64374 2.64800 2.65782 2.70737 2.74003 2.78355 2.82177 2.87381 3.04826 3.08828 3.09822 3.10276 3.11160 3.12096 3.13782 3.16583 3.17595 3.18591 3.21969 3.27454 3.27771 3.28891 3.29955 3.32088 3.34119 3.41217 3.59785 3.65536 3.68690 3.69677 3.70213 3.75829 3.76603 3.78916 3.80052 3.82097 3.82756 3.83227 3.86087 3.87080 3.87717 3.87948 3.89043 3.90314 3.91703 3.95370 3.96682 4.07353 4.24022 4.25130 4.37860 4.63410 4.65105 4.95449 4.97005 4.97976 5.00225 5.03374 5.09168 5.31207 5.34651 5.35874 5.38702 5.42867 5.47782 5.59417 5.61358 5.62219 5.62924 5.63919 5.74784 6.31054 6.31159 6.38157 6.41253 6.43521 6.46173 6.46771 6.60015 6.67267 14.55081 49.84786 49.85747 49.86830 49.89205 49.89611 49.96626 66.81070 66.83465 66.84234 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 B F F F O H H H H H O H O H H H O H O H O H 0.915094 -0.346598 -0.403187 -0.368606 -0.786232 0.523498 0.433946 0.269951 0.308256 0.291914 -0.761678 0.422468 -0.729390 0.371622 0.303927 0.416235 -0.513216 0.247662 -0.575455 0.297562 -0.600487 0.282713 -0.00000 2.0870 1.4127 1.3370 2.8528 -50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177 8.6468 -9.5195 0.8727 6.9124 -6.3455 -6.8177 -6.6554 -9.9361 5.7648 13.5314 3.7668 41.2480 13.9499 -4.7880 -8.4097 -11.9322 -1363.3449 -821.8466 -256.4696 70.3173 -88.3452 34.3723 -50.0806 -11.3122 -19.4140 -339.9625 -198.9938 -181.3986 -43.8224 -25.1183 22.1044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5506195 RMSD=1.731e-09 Dipole=-0.8980497,0.5405666,-0.4013265 Quadrupole=-8.1478961,-3.0148527,11.1627488,-3.6544031,1.679337,-2.0157558 PG=C01 [X(B1F3H12O6)] 0 0.8299884605 0.5433016966 0.3633721221 0 1.6399627905 0.025368126 1.3662880205 0 -0.4467076365 0.8633812491 0.8657018696 0 1.3856266645 1.6617109277 -0.2625166441 0 0.6818855123 -0.5406971069 -0.6958055487 0 0.2556454961 -1.4348752441 -0.3149612231 0 0.1059405552 -0.242442747 -1.4475707859 0 -1.1567604022 3.4658420788 -1.2669887265 0 -2.4292825971 -0.4715261709 -1.0288133797 0 1.1116953127 -1.4139966868 2.4768977285 0 -1.1403736699 0.3838033459 -2.4281101483 0 -1.0523931699 1.3620494082 -2.2956639341 0 -0.4823450064 -2.5379474881 0.220234614 0 -1.3913288612 -2.1695619407 0.2104074326 0 -1.1456996411 0.2264187616 -3.3777779907 0 -0.2133822987 -2.6333566323 1.1590079388 0 -2.5878208138 -0.7819388547 -0.1241614036 0 -2.1680717571 -0.1003809405 0.4204119061 0 -0.5638097343 2.9116514332 -1.7840326266 0 0.195799543 2.7209480591 -1.2063476023 0 0.6661063934 -2.2530629296 2.6754279703 0 0.3521013172 -2.1936635639 3.5819074541 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 692.8646195161 22 22 22 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) -0.0232824767 0.000000 1.389300 0.000000 1.408808 2.303703 0.000000 1.396893 2.322781 2.295138 0.000000 1.522776 2.343197 2.384002 2.352359 0.000000 2.168684 2.622069 2.677545 3.296734 1.061262 0.000000 2.102654 3.216014 2.622880 2.582199 0.992884 1.651397 0.000000 3.891849 5.156808 3.438800 3.275299 4.445135 5.188283 3.921530 0.000000 3.686584 4.747860 3.049880 4.437504 3.129704 2.940487 2.579766 4.144745 0.000000 2.894368 1.893223 3.195469 4.127882 3.318650 2.920228 4.217290 6.555563 5.071172 0.000000 3.420547 4.717648 3.400054 3.564200 2.678845 3.117990 1.704975 3.293544 2.085883 5.688849 0.000000 3.359194 4.737657 3.257262 3.188640 3.031124 3.668370 2.152997 2.344144 2.619682 5.930182 0.991084 0.000000 3.352134 3.519690 3.462215 4.621634 2.486679 1.431025 2.897757 6.221910 3.101739 2.982743 3.997919 4.675968 0.000000 3.509598 3.916951 3.243527 4.755396 2.787946 1.878377 2.950338 5.830566 2.344428 3.460200 3.680276 4.343679 0.980845 0.000000 4.242636 5.505134 4.347578 4.262925 3.334893 3.755597 2.347793 3.866448 2.766288 6.485678 0.962636 1.571411 4.585570 4.321589 0.000000 3.436978 3.247564 3.516766 4.798455 2.936164 1.956765 3.551435 6.631414 3.790816 2.231480 4.778073 5.348081 0.981193 1.581931 5.443341 0.000000 3.698023 4.554925 2.875982 4.666782 3.328056 2.923702 3.049396 4.625757 0.969477 4.566336 2.960108 3.416086 2.763187 1.862532 3.698989 3.272954 0.000000 3.066911 3.925764 2.022428 4.024939 3.092261 2.862875 2.946298 4.072839 1.518629 4.087981 3.066704 3.280322 2.970434 2.220122 3.946934 3.283641 0.968127 0.000000 3.487564 4.807470 3.351152 2.770860 3.828146 4.660684 3.241926 0.962316 3.936526 6.298736 2.671568 1.703451 5.807052 5.520988 3.176334 6.287400 4.527074 4.062705 0.000000 2.758325 3.996275 2.856004 1.851618 3.336954 4.250767 2.974550 1.545303 4.136963 5.612747 2.956401 2.142709 5.490993 5.333222 3.568950 5.867786 4.603247 4.024193 0.973188 0.000000 3.632095 2.802408 3.771696 4.947189 3.781225 3.127353 4.621201 7.181321 5.145552 0.970565 6.021838 6.382322 2.725449 3.211906 6.787619 1.793782 4.537615 4.213277 6.933524 6.326939 0.000000 4.251861 3.389935 4.166700 5.541812 4.597813 3.971228 5.400325 7.603845 5.653371 1.551100 6.707543 7.011529 3.480758 3.795674 7.519137 2.526568 4.936705 4.552819 7.463005 6.863325 0.961162 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0215,-1.1212,-.0664;-1.2115,-1.835,-.1351;.1062,-.4789,1.1809;1.1036,-1.9133,-.3075;-.0718,-.0624,-1.1597;-.8948,.5995,-1.0561;.7495,.4955,-1.1678;3.5381,-.53,1.3916;.764,2.4293,.5396;-2.8968,-1.0689,.2615;2.0819,1.4825,-.771;2.6847,.8557,-.2956;-1.9153,1.5571,-.757;-1.4778,2.0719,-.0459;2.6024,1.9072,-1.4604;-2.6591,1.0643,-.3488;-.0349,2.3921,1.0875;.0185,1.5167,1.4974;3.3749,-.5152,.4433;2.7142,-1.2095,.2748;-3.5549,-.3559,.2824;-4.0596,-.4667,1.0928; 1.1298215 0.6856856 0.5164161 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= 292 RedAO= T EigKep= 1.37D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.550619484555 -783.550619485 1 7.811798483239e+02 -3.244685513163e+03 9.871137083147e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. 1 Singlet-A 7.4888 165.56 0.0247 0.000 46 47 0.68668 -783.275410845 2 Singlet-A 7.8349 158.25 0.0443 0.000 44 48 -0.10539 45 47 0.56070 45 48 -0.37294 46 48 0.13831 3 Singlet-A 7.9904 155.17 0.0760 0.000 43 47 0.66898 43 48 0.15376 43 49 -0.14399 4 Singlet-A 8.0670 153.69 0.0259 0.000 44 47 0.55498 44 48 -0.18346 45 47 -0.19829 45 48 -0.28605 5 Singlet-A 8.2595 150.11 0.0067 0.000 44 47 -0.26009 45 47 -0.25555 45 48 -0.15634 46 48 0.57117 6 Singlet-A 8.2936 149.49 0.0256 0.000 42 47 0.61579 42 49 0.13318 45 47 0.14174 45 48 0.19138 46 48 0.13159 7 Singlet-A 8.3649 148.22 0.0455 0.000 42 47 -0.26605 44 47 0.30493 45 47 0.21693 45 48 0.38682 46 48 0.33710 8 Singlet-A 8.6991 142.53 0.0051 0.000 44 48 -0.11973 46 49 0.67882 9 Singlet-A 8.7303 142.02 0.0095 0.000 41 47 -0.12460 44 47 0.11640 44 48 0.62516 45 48 -0.20609 46 49 0.13997 10 Singlet-A 8.8811 139.61 0.0271 0.000 41 47 0.66955 44 48 0.13370 11 Singlet-A 8.9909 137.90 0.0020 0.000 41 47 -0.10455 43 47 0.20795 43 48 -0.35000 43 49 0.54205 43 52 0.10420 12 Singlet-A 9.0786 136.57 0.0015 0.000 40 47 0.58942 45 49 0.30457 46 50 0.15982 13 Singlet-A 9.0896 136.40 0.0183 0.000 40 47 -0.29061 45 49 0.22816 46 50 0.52467 46 51 -0.18129 14 Singlet-A 9.0906 136.39 0.0037 0.000 40 47 -0.19633 44 49 -0.13874 45 49 0.54794 46 50 -0.31304 46 51 0.14266 15 Singlet-A 9.2048 134.70 0.0020 0.000 43 48 0.58101 43 49 0.37518 16 Singlet-A 9.3139 133.12 0.0106 0.000 38 47 0.24324 39 47 0.44196 42 47 0.10055 42 48 -0.20833 42 49 -0.15299 44 49 -0.33294 45 49 -0.12721 17 Singlet-A 9.3311 132.87 0.0019 0.000 38 47 0.12336 39 47 0.31443 42 48 -0.11253 44 49 0.57238 45 49 0.11490 18 Singlet-A 9.4043 131.84 0.0013 0.000 35 47 0.10364 38 47 0.46079 39 47 -0.35167 41 48 -0.10037 42 48 -0.21098 42 49 -0.14643 45 50 -0.12148 19 Singlet-A 9.4200 131.62 0.0032 0.000 35 47 0.10426 37 47 0.11639 38 47 0.36398 39 47 0.11324 42 47 -0.10777 42 48 0.50661 42 49 0.17575 20 Singlet-A 9.4830 130.74 0.0042 0.000 42 48 -0.27181 42 49 0.56227 45 50 -0.23155 PT3401.100S Fri Sep 30 02:22:32 2022 -24.66217 -24.66068 -24.65826 -19.18328 -19.17007 -19.16017 -19.14749 -19.14448 -19.13613 -6.88221 -1.21954 -1.17847 -1.17257 -1.08491 -1.06078 -1.04468 -1.04180 -1.03194 -1.02189 -0.60739 -0.60057 -0.58407 -0.57167 -0.56868 -0.55379 -0.55305 -0.53469 -0.51850 -0.51282 -0.47195 -0.44944 -0.43949 -0.43048 -0.42409 -0.41852 -0.41612 -0.40970 -0.39946 -0.39542 -0.38613 -0.37975 -0.36774 -0.35488 -0.34913 -0.33837 -0.32835 -0.02350 0.00080 0.01567 0.03512 0.05112 0.05661 0.08356 0.09134 0.09383 0.10030 0.12244 0.12390 0.13528 0.13841 0.14395 0.15161 0.16199 0.16272 0.16486 0.17514 0.18034 0.18696 0.19617 0.20810 0.21265 0.21456 0.22514 0.22700 0.23224 0.23788 0.25078 0.25348 0.25641 0.26414 0.27369 0.27636 0.28179 0.28975 0.29158 0.29778 0.31215 0.31802 0.33581 0.34180 0.35995 0.36609 0.37205 0.37940 0.39678 0.41057 0.42605 0.46242 0.46406 0.48139 0.48853 0.49443 0.50517 0.50744 0.52369 0.53741 0.53926 0.54441 0.55195 0.56612 0.58092 0.58310 0.60247 0.60892 0.61930 0.64744 0.67984 0.76242 0.88599 0.91386 0.93012 0.93908 0.95374 0.96138 0.97601 0.98531 0.99064 1.00681 1.00966 1.02217 1.03709 1.04520 1.05434 1.06262 1.06794 1.08144 1.13726 1.15006 1.19828 1.20461 1.22856 1.24497 1.25997 1.27241 1.29589 1.30672 1.31786 1.33596 1.34341 1.34543 1.37327 1.37688 1.38012 1.38820 1.40064 1.40828 1.42136 1.44096 1.44554 1.45725 1.47629 1.48841 1.50355 1.53313 1.53611 1.56761 1.57461 1.60208 1.62896 1.64000 1.66620 1.67146 1.69468 1.71682 1.74544 1.75679 1.77022 1.80157 1.81937 1.91656 1.98432 1.99475 1.99875 2.01088 2.06603 2.08627 2.10787 2.15951 2.19299 2.20925 2.22778 2.25515 2.25713 2.28145 2.30657 2.37681 2.39778 2.42856 2.44090 2.50512 2.51467 2.57140 2.64374 2.64800 2.65782 2.70737 2.74003 2.78355 2.82177 2.87381 3.04826 3.08828 3.09822 3.10276 3.11160 3.12096 3.13782 3.16583 3.17595 3.18591 3.21969 3.27454 3.27771 3.28891 3.29955 3.32088 3.34119 3.41217 3.59785 3.65536 3.68690 3.69677 3.70213 3.75829 3.76603 3.78916 3.80052 3.82097 3.82756 3.83227 3.86087 3.87080 3.87717 3.87948 3.89043 3.90314 3.91703 3.95370 3.96682 4.07353 4.24022 4.25130 4.37860 4.63410 4.65105 4.95449 4.97005 4.97976 5.00225 5.03374 5.09168 5.31207 5.34651 5.35874 5.38702 5.42867 5.47782 5.59417 5.61358 5.62219 5.62924 5.63919 5.74784 6.31054 6.31159 6.38157 6.41253 6.43521 6.46173 6.46771 6.60015 6.67267 14.55081 49.84786 49.85747 49.86830 49.89205 49.89611 49.96626 66.81070 66.83465 66.84234 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 B F F F O H H H H H O H O H H H O H O H O H 0.915094 -0.346598 -0.403187 -0.368606 -0.786232 0.523498 0.433946 0.269951 0.308256 0.291914 -0.761678 0.422468 -0.729390 0.371622 0.303927 0.416235 -0.513216 0.247662 -0.575455 0.297562 -0.600487 0.282713 -0.00000 2.0870 1.4127 1.3370 2.8528 -50.4692 -68.6354 -58.2433 6.9124 -6.3455 -6.8177 8.6468 -9.5195 0.8727 6.9124 -6.3455 -6.8177 -6.6554 -9.9361 5.7648 13.5314 3.7668 41.2480 13.9499 -4.7880 -8.4097 -11.9322 -1363.3449 -821.8466 -256.4696 70.3173 -88.3452 34.3723 -50.0806 -11.3122 -19.4140 -339.9625 -198.9938 -181.3986 -43.8224 -25.1183 22.1044 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5506195 RMSD=1.731e-09 PG=C01 [X(B1F3H12O6)] 0 0.8299884605 0.5433016966 0.3633721221 0 1.6399627905 0.025368126 1.3662880205 0 -0.4467076365 0.8633812491 0.8657018696 0 1.3856266645 1.6617109277 -0.2625166441 0 0.6818855123 -0.5406971069 -0.6958055487 0 0.2556454961 -1.4348752441 -0.3149612231 0 0.1059405552 -0.242442747 -1.4475707859 0 -1.1567604022 3.4658420788 -1.2669887265 0 -2.4292825971 -0.4715261709 -1.0288133797 0 1.1116953127 -1.4139966868 2.4768977285 0 -1.1403736699 0.3838033459 -2.4281101483 0 -1.0523931699 1.3620494082 -2.2956639341 0 -0.4823450064 -2.5379474881 0.220234614 0 -1.3913288612 -2.1695619407 0.2104074326 0 -1.1456996411 0.2264187616 -3.3777779907 0 -0.2133822987 -2.6333566323 1.1590079388 0 -2.5878208138 -0.7819388547 -0.1241614036 0 -2.1680717571 -0.1003809405 0.4204119061 0 -0.5638097343 2.9116514332 -1.7840326266 0 0.195799543 2.7209480591 -1.2063476023 0 0.6661063934 -2.2530629296 2.6754279703 0 0.3521013172 -2.1936635639 3.5819074541 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.83,.5433,.3634;1.64,.0254,1.3663;-.4467,.8634,.8657;1.3856,1.6617,-.2625;.6819,-.5407,-.6958;.2556,-1.4349,-.315;.1059,-.2424,-1.4476;-1.1568,3.4658,-1.267;-2.4293,-.4715,-1.0288;1.1117,-1.414,2.4769;-1.1404,.3838,-2.4281;-1.0524,1.362,-2.2957;-.4823,-2.5379,.2202;-1.3913,-2.1696,.2104;-1.1457,.2264,-3.3778;-.2134,-2.6334,1.159;-2.5878,-.7819,-.1242;-2.1681,-.1004,.4204;-.5638,2.9117,-1.784;.1958,2.7209,-1.2063;.6661,-2.2531,2.6754;.3521,-2.1937,3.5819; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 692.8646195161 22 22 22 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) -0.0232824767 0.000000 1.389300 0.000000 1.408808 2.303703 0.000000 1.396893 2.322781 2.295138 0.000000 1.522776 2.343197 2.384002 2.352359 0.000000 2.168684 2.622069 2.677545 3.296734 1.061262 0.000000 2.102654 3.216014 2.622880 2.582199 0.992884 1.651397 0.000000 3.891849 5.156808 3.438800 3.275299 4.445135 5.188283 3.921530 0.000000 3.686584 4.747860 3.049880 4.437504 3.129704 2.940487 2.579766 4.144745 0.000000 2.894368 1.893223 3.195469 4.127882 3.318650 2.920228 4.217290 6.555563 5.071172 0.000000 3.420547 4.717648 3.400054 3.564200 2.678845 3.117990 1.704975 3.293544 2.085883 5.688849 0.000000 3.359194 4.737657 3.257262 3.188640 3.031124 3.668370 2.152997 2.344144 2.619682 5.930182 0.991084 0.000000 3.352134 3.519690 3.462215 4.621634 2.486679 1.431025 2.897757 6.221910 3.101739 2.982743 3.997919 4.675968 0.000000 3.509598 3.916951 3.243527 4.755396 2.787946 1.878377 2.950338 5.830566 2.344428 3.460200 3.680276 4.343679 0.980845 0.000000 4.242636 5.505134 4.347578 4.262925 3.334893 3.755597 2.347793 3.866448 2.766288 6.485678 0.962636 1.571411 4.585570 4.321589 0.000000 3.436978 3.247564 3.516766 4.798455 2.936164 1.956765 3.551435 6.631414 3.790816 2.231480 4.778073 5.348081 0.981193 1.581931 5.443341 0.000000 3.698023 4.554925 2.875982 4.666782 3.328056 2.923702 3.049396 4.625757 0.969477 4.566336 2.960108 3.416086 2.763187 1.862532 3.698989 3.272954 0.000000 3.066911 3.925764 2.022428 4.024939 3.092261 2.862875 2.946298 4.072839 1.518629 4.087981 3.066704 3.280322 2.970434 2.220122 3.946934 3.283641 0.968127 0.000000 3.487564 4.807470 3.351152 2.770860 3.828146 4.660684 3.241926 0.962316 3.936526 6.298736 2.671568 1.703451 5.807052 5.520988 3.176334 6.287400 4.527074 4.062705 0.000000 2.758325 3.996275 2.856004 1.851618 3.336954 4.250767 2.974550 1.545303 4.136963 5.612747 2.956401 2.142709 5.490993 5.333222 3.568950 5.867786 4.603247 4.024193 0.973188 0.000000 3.632095 2.802408 3.771696 4.947189 3.781225 3.127353 4.621201 7.181321 5.145552 0.970565 6.021838 6.382322 2.725449 3.211906 6.787619 1.793782 4.537615 4.213277 6.933524 6.326939 0.000000 4.251861 3.389935 4.166700 5.541812 4.597813 3.971228 5.400325 7.603845 5.653371 1.551100 6.707543 7.011529 3.480758 3.795674 7.519137 2.526568 4.936705 4.552819 7.463005 6.863325 0.961162 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.0215,-1.1212,-.0664;-1.2115,-1.835,-.1351;.1062,-.4789,1.1809;1.1036,-1.9133,-.3075;-.0718,-.0624,-1.1597;-.8948,.5995,-1.0561;.7495,.4955,-1.1678;3.5381,-.53,1.3916;.764,2.4293,.5396;-2.8968,-1.0689,.2615;2.0819,1.4825,-.771;2.6847,.8557,-.2956;-1.9153,1.5571,-.757;-1.4778,2.0719,-.0459;2.6024,1.9072,-1.4604;-2.6591,1.0643,-.3488;-.0349,2.3921,1.0875;.0185,1.5167,1.4974;3.3749,-.5152,.4433;2.7142,-1.2095,.2748;-3.5549,-.3559,.2824;-4.0596,-.4667,1.0928; 1.1298215 0.6856856 0.5164161 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= 498 RedAO= T EigKep= 3.38D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.555414057039 -783.592782551747 -0.037368494708 -783.592988266450 -0.000205714702 -783.593292378620 -0.000304112170 -783.593309786480 -0.000017407861 -783.593310833698 -0.000001047218 -783.593310905972 -0.000000072273 -783.593310916044 -0.000000010072 -783.593310916122 -0.000000000078 -783.593310916165 -0.000000000043 -783.593310916 10 7.810562749367e+02 -3.244918199554e+03 9.874272766618e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1511S Fri Sep 30 02:26:05 2022 -24.65917 -24.65776 -24.65374 -19.17923 -19.16759 -19.15814 -19.14600 -19.14339 -19.13490 -6.87013 -1.21401 -1.17401 -1.16727 -1.08050 -1.05747 -1.04144 -1.03888 -1.02908 -1.01909 -0.60243 -0.59622 -0.58052 -0.56849 -0.56551 -0.55101 -0.54914 -0.53099 -0.51390 -0.50873 -0.46962 -0.44710 -0.43769 -0.42782 -0.42227 -0.41666 -0.41450 -0.40843 -0.39773 -0.39410 -0.38391 -0.37773 -0.36590 -0.35357 -0.34801 -0.33766 -0.32781 -0.02280 0.00103 0.01542 0.03444 0.05043 0.05562 0.08273 0.08955 0.09245 0.09948 0.11920 0.12298 0.13352 0.13787 0.14296 0.15028 0.15875 0.16115 0.16456 0.17252 0.17741 0.18448 0.19092 0.20295 0.20548 0.21177 0.21516 0.22491 0.22930 0.23234 0.24487 0.24772 0.24964 0.25603 0.25722 0.26740 0.27312 0.28462 0.28808 0.29143 0.30068 0.30543 0.31572 0.32608 0.35402 0.35659 0.36398 0.36606 0.37995 0.39874 0.40087 0.42033 0.43195 0.44039 0.45049 0.45790 0.46448 0.47109 0.48088 0.49043 0.49635 0.50057 0.51374 0.52551 0.52943 0.53311 0.54950 0.56457 0.57553 0.57917 0.58897 0.60911 0.61466 0.63993 0.65374 0.66418 0.67637 0.68109 0.68926 0.69845 0.71285 0.72655 0.74250 0.75440 0.77490 0.78413 0.79246 0.79661 0.81230 0.82232 0.82712 0.83655 0.85328 0.85738 0.86403 0.88840 0.89684 0.90732 0.91744 0.92190 0.93157 0.94557 0.95356 0.96863 0.97676 0.99113 0.99698 1.00298 1.01382 1.02246 1.03864 1.05738 1.06419 1.06661 1.07901 1.08357 1.09550 1.10425 1.12147 1.13105 1.13578 1.14789 1.15621 1.16325 1.17619 1.18573 1.19235 1.20776 1.22242 1.22646 1.24464 1.24650 1.26015 1.27360 1.27735 1.29091 1.29651 1.30990 1.31712 1.33785 1.34091 1.35002 1.35226 1.36766 1.38112 1.38225 1.39915 1.41261 1.41646 1.42725 1.44275 1.45511 1.46316 1.46810 1.48080 1.48910 1.50920 1.51112 1.53816 1.54718 1.55575 1.57692 1.58783 1.60531 1.62089 1.63575 1.64721 1.65661 1.66831 1.67794 1.68116 1.72310 1.73971 1.76253 1.77461 1.78226 1.79594 1.82389 1.85855 1.87676 1.88075 1.92569 1.96392 1.99724 2.00689 2.01673 2.07712 2.08280 2.10117 2.12188 2.13064 2.17801 2.20071 2.21709 2.24109 2.27718 2.30138 2.36038 2.38591 2.52917 2.55095 2.59218 2.64479 2.67264 2.69355 2.70600 2.71943 2.73757 2.76111 2.77727 2.79845 2.81696 2.84195 2.86850 2.90394 2.94133 2.99940 3.00620 3.12789 3.13158 3.14598 3.17376 3.19164 3.19539 3.24213 3.26736 3.28239 3.32464 3.33877 3.34800 3.35336 3.37372 3.38299 3.39221 3.40681 3.41608 3.42305 3.44241 3.44962 3.45627 3.46669 3.47940 3.48658 3.50579 3.51046 3.55996 3.56815 3.61708 3.65573 3.67102 3.69049 3.72118 3.76432 3.79384 3.83157 3.87605 3.99349 4.00046 4.01027 4.05476 4.09341 4.11165 4.13433 4.14056 4.15392 4.20605 4.21792 4.24333 4.26849 4.27477 4.31005 4.32754 4.34667 4.38515 4.40625 4.59135 4.60828 4.61034 4.63051 4.63727 4.65692 4.67709 4.69636 4.70185 4.72395 4.73355 4.74544 4.76037 4.76591 4.79321 4.79834 4.81011 4.81484 4.82923 4.86673 4.88385 4.91445 4.92612 4.95347 4.97400 4.99686 5.01629 5.02693 5.04359 5.07254 5.07872 5.09161 5.09594 5.11503 5.12039 5.14642 5.16308 5.17663 5.20150 5.20484 5.22794 5.23784 5.25051 5.25409 5.27630 5.28327 5.29143 5.30644 5.34454 5.35399 5.37647 5.39101 5.40461 5.41588 5.42886 5.44498 5.45721 5.46395 5.47293 5.49351 5.51815 5.53983 5.55627 5.56467 5.60191 5.62607 5.64639 5.66781 5.68378 5.70900 5.71887 5.72557 5.74926 5.75867 5.76438 5.79245 5.82188 5.84936 5.87634 6.09104 6.41507 6.47194 6.49322 6.51662 6.53803 6.61772 6.63919 6.64133 6.65093 6.65457 6.69154 6.71557 6.72889 6.75042 6.76276 6.78899 6.86593 6.88516 6.90835 6.92337 6.94518 6.95534 6.97275 6.99016 7.01507 7.01738 7.02829 7.04661 7.05032 7.07544 7.11759 7.14371 7.17860 7.23827 7.34221 7.35500 7.42714 7.44673 7.47953 7.64055 8.01500 8.04779 14.33086 14.33839 14.35507 14.36660 14.37654 14.38288 14.40016 14.40504 14.41032 14.42285 14.43277 14.43914 14.44930 14.45547 14.46548 14.47588 14.48808 14.56331 14.64214 14.64603 14.65485 14.67651 14.70740 14.77606 14.95333 15.02036 15.02381 15.05231 15.06861 15.09483 16.02453 19.32342 19.34257 19.36323 19.37647 19.38345 19.40417 19.41183 19.43786 19.46068 19.47247 19.49395 19.56987 19.58956 19.61822 19.62004 49.97824 49.98224 49.99343 50.01221 50.02964 50.11191 66.99122 67.06434 67.07385 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 B F F F O H H H H H O H O H H H O H O H O H 1.037935 -0.370240 -0.419452 -0.387599 -0.787530 0.584498 0.388935 0.228150 0.304280 0.333333 -0.728334 0.460853 -0.783480 0.381077 0.259104 0.401146 -0.603885 0.294632 -0.564971 0.317506 -0.585128 0.239167 -0.00000 1.9832 1.4868 1.1548 2.7345 -49.8706 -67.6913 -57.8575 6.5047 -6.0107 -6.5473 8.6026 -9.2182 0.6156 6.5047 -6.0107 -6.5473 -6.3683 -8.8281 5.5193 12.8632 4.3261 38.9092 13.2012 -4.3142 -8.3193 -11.5665 -1343.5273 -811.7714 -255.1919 66.2485 -84.2726 32.5531 -47.3600 -10.7115 -18.9827 -340.9726 -199.6616 -179.3328 -42.6604 -24.8122 20.8274 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-121 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5933109 RMSD=3.500e-09 Dipole=-0.8697757,0.4634249,-0.431404 Quadrupole=-7.9265333,-2.7131551,10.6396884,-3.5021932,1.6495527,-2.1007842 PG=C01 [X(B1F3H12O6)] 0 0.8299884605 0.5433016966 0.3633721221 0 1.6399627905 0.025368126 1.3662880205 0 -0.4467076365 0.8633812491 0.8657018696 0 1.3856266645 1.6617109277 -0.2625166441 0 0.6818855123 -0.5406971069 -0.6958055487 0 0.2556454961 -1.4348752441 -0.3149612231 0 0.1059405552 -0.242442747 -1.4475707859 0 -1.1567604022 3.4658420788 -1.2669887265 0 -2.4292825971 -0.4715261709 -1.0288133797 0 1.1116953127 -1.4139966868 2.4768977285 0 -1.1403736699 0.3838033459 -2.4281101483 0 -1.0523931699 1.3620494082 -2.2956639341 0 -0.4823450064 -2.5379474881 0.220234614 0 -1.3913288612 -2.1695619407 0.2104074326 0 -1.1456996411 0.2264187616 -3.3777779907 0 -0.2133822987 -2.6333566323 1.1590079388 0 -2.5878208138 -0.7819388547 -0.1241614036 0 -2.1680717571 -0.1003809405 0.4204119061 0 -0.5638097343 2.9116514332 -1.7840326266 0 0.195799543 2.7209480591 -1.2063476023 0 0.6661063934 -2.2530629296 2.6754279703 0 0.3521013172 -2.1936635639 3.5819074541