Gaussian 16 GINC-CIBELES2-138 LAMSABHI Optimization 8h2O-BF3/ CONF10 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5025,-1.1741,-.1098;.1764,-.3691,-1.2165;-.415,-2.2259,-.0152;1.7928,-1.6559,-.254;.4231,-.3749,1.1502;.7208,.6653,1.0827;-.4742,-.3779,1.6245;3.0187,1.4571,-1.1546;-2.1656,1.8495,-.0979;-1.9052,-.0727,2.216;-2.5391,-.6161,1.7262;.9261,2.0066,.9594;.0367,2.3822,.8354;-2.0594,.8401,1.9161;1.4434,2.1552,.1224;2.2706,2.0695,-1.3171;1.688,1.5774,-1.9011;-1.89,2.3303,.7235;-2.4232,3.1252,.7767;-2.5283,.8074,-1.3516;-2.9458,.0162,-.9761;-1.668,.4929,-1.6504;4.0653,.0627,-.8119;3.4507,-.5909,-.456;4.4587,-.3538,-1.5805;-3.1096,-1.5972,.0793;-2.2358,-2.0025,-.0365;-3.7553,-2.301,-.0072; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084027/Gau-4004.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084027/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF10/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 8h2O-BF3/ CONF10 gas 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 12 12 13 14 15 16 18 20 20 21 23 23 26 26 2 3 4 5 27 6 7 12 10 16 23 18 20 11 14 13 15 18 18 16 17 19 21 22 26 24 25 27 28 1.4068 1.399 1.3849 1.4942 1.8345 1.0841 1.0149 1.3625 1.5783 0.9804 1.7768 0.9909 1.6702 0.968 0.9732 0.9734 0.9952 1.9306 1.9161 1.6624 0.9605 0.9587 0.9702 0.9635 1.9349 0.9652 0.9587 0.9701 0.959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 15 9 9 9 13 13 14 9 9 21 20 8 8 24 21 21 27 3 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 18 18 15 17 17 13 14 19 14 19 19 21 22 22 26 24 25 25 27 28 28 26 109.3525 109.4597 110.1822 110.8874 108.0778 108.8663 123.9576 116.4978 116.0691 105.9476 107.1982 102.0998 105.4799 104.6979 107.5469 108.0665 155.3491 155.1321 105.5741 104.0988 104.5428 109.7936 96.5447 107.0728 94.1921 121.9783 124.1361 108.1711 104.0354 103.7763 158.054 103.1529 115.3445 105.2287 101.9433 128.291 106.8034 160.6335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 18 12 5 5 16 18 12 6 7 8 9 15 6 7 8 9 15 12 10 23 20 16 12 10 23 20 16 9 13 1 1 1 9 13 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.6367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.9174 166.4804 171.4513 168.39 178.9929 176.606 177.9133 175.0691 181.3755 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 13 13 15 15 17 17 13 13 14 14 19 19 7 11 6 15 12 12 12 10 10 10 9 22 20 20 21 28 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 18 18 10 10 12 12 13 13 13 14 14 14 20 20 21 21 26 26 3 3 3 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 16 16 16 16 23 23 23 23 20 20 20 20 20 20 14 14 13 13 18 18 18 18 18 18 21 21 26 26 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 8 17 8 17 24 25 24 25 21 22 21 22 21 22 18 18 18 18 9 14 19 9 13 19 26 26 27 28 3 3 -50.8623 -171.6569 69.0916 -34.9771 90.8737 -154.4081 -28.5573 85.069 -149.0802 -28.2678 6.392 -102.6259 132.7889 23.771 93.8742 -19.8088 -34.156 -147.8391 -54.508 53.2335 -164.4685 -56.7271 49.3236 160.9328 -57.3594 54.2498 112.2601 3.9143 17.5162 -90.8296 -110.5313 141.1229 30.7959 -81.1141 4.5704 118.9899 -69.8483 28.6535 163.8144 51.6719 -58.8262 167.4448 -63.2098 46.8674 -38.7814 -161.7017 58.1123 -165.3779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 952.7907155565 28 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= 360 RedAO= T EigKep= 1.62D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 27 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00239 0.00328 0.00468 0.00583 0.00684 0.00784 0.01016 0.01079 0.01400 0.01752 0.01907 0.02110 0.02250 0.02538 0.02977 0.03277 0.03748 0.03843 0.03944 0.04069 0.04425 0.04677 0.04896 0.05307 0.05333 0.05950 0.05999 0.06172 0.06547 0.06768 0.07100 0.07530 0.07797 0.07930 0.08049 0.08863 0.09360 0.09858 0.10125 0.10453 0.10890 0.11219 0.11700 0.13138 0.14289 0.14460 0.14964 0.15969 0.16426 0.18196 0.19123 0.19896 0.21775 0.22393 0.29588 0.32600 0.36392 0.36708 0.42238 0.44223 0.46831 0.47139 0.48698 0.49200 0.51076 0.51519 0.51985 0.52904 0.53625 0.54120 0.54731 0.55106 0.55682 0.55803 0.55914 0.58527 2.02729 -2.27234714e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.69288 2.65596 2.62531 2.82615 3.41562 2.01000 1.91458 2.68458 3.00432 1.84918 3.44738 1.87622 3.20685 1.83735 1.84307 1.84318 1.87338 3.60125 3.62663 3.24500 1.82438 1.81815 1.83734 1.83274 3.68166 1.83370 1.81625 1.84216 1.81830 1.90757 1.90977 1.90714 1.95230 1.88016 1.90630 2.22749 2.01882 2.00276 1.84295 1.89127 1.82042 1.85006 1.84858 1.85572 1.88547 2.71496 2.68061 1.87410 1.80694 1.79746 1.85624 1.64055 1.87406 1.67321 2.12455 2.21778 1.94996 1.86011 1.81072 2.71609 1.84114 2.26677 1.86077 1.78808 2.23801 1.87012 2.72209 3.01762 2.93834 2.78439 2.91296 2.85860 3.11930 3.09251 3.14796 3.04505 3.16999 -0.87703 -2.99474 1.19330 -0.58277 1.57035 -2.65337 -0.50025 1.50583 -2.62423 -0.41185 0.08601 -1.85049 2.25908 0.32257 1.69117 -0.29514 -0.49903 -2.48534 -1.07828 0.78154 -2.99223 -1.13242 1.14173 -2.98509 -0.67487 1.48150 2.04529 0.12678 0.38206 -1.53646 -1.88775 2.47692 0.54570 -1.44897 0.02805 2.01058 -1.17983 0.49433 2.95336 0.89055 -0.97545 2.90359 -1.18633 0.81091 -0.74297 -2.90612 0.91232 -2.97982 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00018 0.00018 0.00001 0.00012 -0.00050 0.00009 -0.00011 -0.00040 0.00046 -0.00004 0.00023 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00004 0.00023 -0.00017 0.00009 -0.00000 0.00001 0.00006 -0.00000 -0.00072 0.00003 0.00001 0.00006 0.00001 0.00002 0.00010 0.00005 -0.00004 -0.00012 -0.00002 0.00019 -0.00014 -0.00027 0.00013 0.00022 -0.00043 -0.00018 -0.00007 -0.00009 -0.00009 -0.00007 0.00033 0.00049 -0.00019 0.00008 0.00034 0.00039 0.00003 -0.00001 -0.00047 -0.00001 -0.00035 -0.00005 -0.00011 0.00024 0.00099 0.00096 -0.00007 -0.00018 -0.00026 -0.00001 -0.00030 0.00021 0.00003 -0.00065 -0.00026 0.00012 -0.00033 -0.00018 -0.00008 0.00017 -0.00016 0.00088 0.00076 0.00089 0.00051 0.00034 0.00053 0.00035 0.00066 0.00048 -0.00235 -0.00023 0.00011 -0.00050 -0.00016 -0.00048 -0.00038 -0.00023 -0.00013 0.00015 0.00010 0.00028 0.00023 -0.00015 0.00180 -0.00017 0.00179 -0.00011 0.00022 -0.00017 0.00016 -0.00043 -0.00010 0.00046 0.00047 0.00041 0.00024 -0.00067 -0.00023 -0.00068 -0.00003 -0.00042 0.00035 0.00073 0.00045 -0.00087 -0.00045 0.00203 0.00157 -0.00003 -0.00002 0.00001 -0.00000 0.00030 0.00002 -0.00000 0.00008 -0.00004 -0.00002 0.00014 0.00002 -0.00031 -0.00001 -0.00002 -0.00001 0.00000 0.00013 0.00018 -0.00005 -0.00000 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 -0.00002 -0.00002 -0.00001 -0.00008 -0.00002 0.00007 -0.00004 0.00013 -0.00005 0.00003 -0.00014 0.00012 -0.00002 -0.00012 -0.00001 0.00005 0.00003 0.00037 0.00000 0.00003 0.00006 0.00002 0.00008 -0.00020 0.00004 -0.00002 0.00007 -0.00008 -0.00002 0.00002 0.00005 -0.00000 0.00004 0.00005 0.00011 0.00036 0.00017 -0.00008 -0.00003 0.00002 -0.00007 -0.00013 0.00004 -0.00026 0.00009 -0.00052 0.00001 -0.00026 0.00020 -0.00003 -0.00023 -0.00001 0.00010 0.00010 -0.00005 -0.00009 -0.00007 -0.00011 -0.00007 -0.00011 -0.00000 0.00033 0.00034 0.00015 0.00016 -0.00024 -0.00038 -0.00024 -0.00038 0.00004 0.00001 -0.00000 -0.00003 -0.00012 0.00061 0.00011 0.00083 -0.00001 -0.00009 0.00007 -0.00000 0.00004 -0.00003 0.00002 0.00013 0.00002 0.00045 0.00002 -0.00002 -0.00010 0.00008 0.00005 0.00016 -0.00030 -0.00026 0.00029 0.00037 0.00004 -0.00003 -0.00021 0.00017 0.00002 0.00012 -0.00021 0.00011 -0.00011 -0.00032 0.00042 -0.00006 0.00037 0.00004 -0.00030 -0.00000 0.00000 -0.00002 -0.00003 0.00036 0.00002 0.00004 -0.00000 -0.00001 0.00004 -0.00002 -0.00078 -0.00001 -0.00001 0.00004 0.00000 -0.00005 0.00008 0.00012 -0.00008 0.00000 -0.00007 0.00022 -0.00028 -0.00014 0.00011 0.00010 -0.00043 -0.00013 -0.00004 0.00028 -0.00009 -0.00004 0.00039 0.00050 -0.00011 -0.00012 0.00038 0.00037 0.00010 -0.00009 -0.00049 0.00001 -0.00030 -0.00005 -0.00008 0.00029 0.00110 0.00132 0.00009 -0.00027 -0.00029 0.00001 -0.00037 0.00008 0.00007 -0.00091 -0.00018 -0.00040 -0.00032 -0.00045 0.00012 0.00014 -0.00039 0.00087 0.00086 0.00099 0.00046 0.00024 0.00046 0.00024 0.00059 0.00037 -0.00236 0.00010 0.00045 -0.00035 0.00000 -0.00072 -0.00076 -0.00047 -0.00052 0.00019 0.00011 0.00028 0.00020 -0.00027 0.00241 -0.00006 0.00262 -0.00012 0.00013 -0.00010 0.00016 -0.00039 -0.00013 0.00047 0.00060 0.00043 0.00070 -0.00066 -0.00025 -0.00079 0.00005 -0.00037 0.00051 0.00042 0.00019 -0.00058 -0.00008 0.00207 0.00154 2.69268 2.65612 2.62532 2.82627 3.41542 2.01011 1.91447 2.68426 3.00475 1.84912 3.44775 1.87626 3.20655 1.83734 1.84307 1.84317 1.87335 3.60161 3.62665 3.24504 1.82438 1.81814 1.83738 1.83272 3.68088 1.83370 1.81624 1.84220 1.81830 1.90752 1.90985 1.90726 1.95222 1.88016 1.90624 2.22771 2.01854 2.00261 1.84305 1.89137 1.81998 1.84993 1.84855 1.85600 1.88538 2.71492 2.68100 1.87461 1.80683 1.79734 1.85662 1.64092 1.87416 1.67312 2.12406 2.21778 1.94967 1.86006 1.81065 2.71638 1.84224 2.26809 1.86086 1.78781 2.23772 1.87013 2.72171 3.01770 2.93841 2.78348 2.91278 2.85821 3.11898 3.09206 3.14808 3.04519 3.16960 -0.87616 -2.99388 1.19429 -0.58231 1.57060 -2.65292 -0.50001 1.50642 -2.62386 -0.41421 0.08611 -1.85004 2.25872 0.32258 1.69045 -0.29590 -0.49950 -2.48585 -1.07809 0.78165 -2.99196 -1.13222 1.14146 -2.98268 -0.67492 1.48412 2.04517 0.12691 0.38196 -1.53630 -1.88813 2.47679 0.54617 -1.44837 0.02848 2.01128 -1.18049 0.49408 2.95258 0.89061 -0.97582 2.90410 -1.18591 0.81110 -0.74355 -2.90619 0.91439 -2.97828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000016 0.001672 0.000551 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.020599e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 12 12 13 14 15 16 18 20 20 21 23 23 26 26 2 3 4 5 27 6 7 12 10 16 23 18 20 11 14 13 15 18 18 16 17 19 21 22 26 24 25 27 28 1.425 1.4055 1.3893 1.4955 1.8075 1.0636 1.0132 1.4206 1.5898 0.9785 1.8243 0.9929 1.697 0.9723 0.9753 0.9754 0.9913 1.9057 1.9191 1.7172 0.9654 0.9621 0.9723 0.9698 1.9482 0.9704 0.9611 0.9748 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 15 9 9 9 13 13 14 9 9 21 20 8 8 24 21 21 27 3 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 18 18 15 17 17 13 14 19 14 19 19 21 22 22 26 24 25 25 27 28 28 26 109.2959 109.4219 109.2713 111.8584 107.725 109.2232 127.6257 115.67 114.7495 105.593 108.3617 104.3022 106.0004 105.916 106.325 108.0296 155.5555 153.5877 107.3782 103.5303 102.9869 106.3548 93.9964 107.3756 95.8678 121.7278 127.0692 111.7245 106.5765 103.7469 155.6205 105.4898 129.8766 106.614 102.4492 128.2284 107.15 155.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 18 12 5 5 16 18 6 7 8 9 15 6 7 8 9 12 10 23 20 16 12 10 23 20 9 13 1 1 1 9 13 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.8972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.3543 159.534 166.9002 163.7859 178.7228 177.1876 180.365 174.4685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 13 13 15 15 17 17 13 13 14 14 19 19 7 11 6 15 12 12 12 10 10 10 9 22 20 20 21 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 18 18 10 10 12 12 13 13 13 14 14 14 20 20 21 21 26 3 3 3 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 16 16 16 16 23 23 23 23 20 20 20 20 20 20 14 14 13 13 18 18 18 18 18 18 21 21 26 26 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 8 17 8 17 24 25 24 25 21 22 21 22 21 22 18 18 18 18 9 14 19 9 13 19 26 26 27 28 3 -50.2501 -171.5859 68.371 -33.3902 89.9745 -152.0271 -28.6624 86.2778 -150.3575 -23.5973 4.928 -106.0254 129.4355 18.4821 96.8968 -16.9103 -28.5922 -142.3992 -61.7809 44.7787 -171.4424 -64.8828 65.4165 -171.0328 -38.6669 84.8838 117.1866 7.2638 21.8903 -88.0325 -108.1601 141.9172 31.2663 -83.02 1.6071 115.1978 -67.5992 28.3228 169.2152 51.0249 -55.8892 166.3633 -67.972 46.4617 -42.5689 -166.5083 52.2722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0304992997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5025,-1.1741,-.1098;.1764,-.3691,-1.2165;-.415,-2.2259,-.0152;1.7928,-1.6559,-.254;.4231,-.3749,1.1502;.7208,.6653,1.0827;-.4741,-.3779,1.6246;3.0187,1.4571,-1.1546;-2.1656,1.8495,-.0978;-1.9052,-.0727,2.216;-2.5392,-.6161,1.7262;.9261,2.0066,.9594;.0367,2.3822,.8354;-2.0594,.8401,1.9161;1.4434,2.1552,.1223;2.2706,2.0695,-1.3171;1.688,1.5774,-1.9011;-1.89,2.3303,.7235;-2.4232,3.1252,.7767;-2.5283,.8074,-1.3515;-2.9458,.0161,-.9761;-1.668,.493,-1.6504;4.0653,.0627,-.8119;3.4507,-.591,-.456;4.4587,-.3538,-1.5805;-3.1096,-1.5972,.0793;-2.2358,-2.0025,-.0365;-3.7553,-2.301,-.0072; 0.000000 1.406778 0.000000 1.398960 2.289201 0.000000 1.384908 2.279274 2.292721 0.000000 1.494178 2.379492 2.342419 2.342819 0.000000 2.202994 2.579295 3.294669 2.885142 1.084077 0.000000 2.143717 2.914549 2.471284 3.209543 1.014935 1.676285 0.000000 3.787669 3.379022 5.162715 3.464818 3.925001 3.303483 4.826111 0.000000 4.032450 3.414441 4.436214 5.289732 3.634125 3.335787 3.284667 5.305460 0.000000 3.524054 4.025224 3.440167 4.720427 2.578426 2.953833 1.578253 6.160078 3.019347 0.000000 3.596321 4.011773 3.183650 4.875258 3.027372 3.561411 2.081181 6.594494 3.089633 0.967988 0.000000 3.382192 3.307621 4.545589 3.954404 2.441470 1.362466 2.844120 3.024913 3.271239 3.730809 4.412991 0.000000 3.709048 3.434959 4.707620 4.536137 2.801736 1.864603 2.915804 3.702448 2.450455 3.421074 4.051953 0.973375 0.000000 3.837265 4.034126 3.979259 5.077331 2.868084 2.907738 2.020350 5.966383 2.255234 0.973160 1.544955 3.345036 2.817743 0.000000 3.467480 3.125683 4.760966 3.845572 2.915277 1.914209 3.514308 2.144696 3.628583 4.534332 5.110102 0.995154 1.593296 4.149299 0.000000 3.886437 3.215968 5.230450 3.903454 3.933880 3.183138 4.709182 0.980357 4.605919 5.874407 6.293429 2.644592 3.117823 5.541989 1.662380 0.000000 3.490694 2.557860 4.737560 3.630194 3.836893 3.266574 4.574755 1.530508 4.263337 5.708276 5.986449 2.991170 3.295838 5.399807 2.118488 0.960517 0.000000 4.324212 3.914111 4.845612 5.514375 3.584746 3.117288 3.186041 5.327790 0.990857 2.828800 3.179309 2.844422 1.930632 1.916112 3.391662 4.641373 4.500844 0.000000 5.275335 4.789651 5.770091 6.457254 4.526769 4.003705 4.097514 6.010585 1.567988 3.544946 3.861657 3.535897 2.570362 2.579171 4.039743 5.246901 5.144739 0.958663 0.000000 3.828031 2.952609 3.930951 5.093603 4.045677 4.062392 3.805488 5.588463 1.670154 3.726917 3.390984 4.325713 3.720489 3.301293 4.445632 4.962233 4.321188 2.651947 3.148463 0.000000 3.749358 3.155035 3.514938 5.076592 4.002963 4.254938 3.609408 6.138710 2.177438 3.358579 2.804916 4.764415 4.216016 3.135222 5.004706 5.616310 4.976475 3.059221 3.607159 0.970161 0.000000 3.140626 2.081664 3.411150 4.306402 3.601308 3.634065 3.592929 4.810510 2.120910 3.914727 3.659274 3.978903 3.557281 3.604696 3.947987 4.255479 3.535799 3.010105 3.659212 0.963495 1.521420 0.000000 3.836151 3.933626 5.093669 2.903246 4.160112 3.890757 5.170748 1.776835 6.521204 6.695740 7.107806 4.095190 4.931798 6.749688 3.482212 2.739217 3.021917 6.554734 7.348664 6.657427 7.013134 5.810228 0.000000 3.025191 3.368725 4.220309 1.980746 3.434065 3.376112 4.447294 2.206646 6.134051 6.007805 6.375005 3.888994 4.707694 6.167363 3.450416 3.035128 3.145940 6.200627 7.059181 6.205301 6.446222 5.366782 0.965213 0.000000 4.299762 4.297819 5.450554 3.249960 4.872743 4.701453 5.882729 2.352588 7.136868 7.415685 7.744264 4.950001 5.733816 7.492573 4.276410 3.275672 3.392549 7.267714 8.063593 7.086613 7.438367 6.185394 0.958718 1.528697 0.000000 3.641679 3.739662 2.768534 4.914088 3.888563 4.560497 3.289368 6.957584 3.578036 2.887849 2.000014 5.481674 5.128964 3.227583 5.900188 6.658894 6.084195 4.162662 4.822717 2.857837 1.934884 3.072293 7.418099 6.658544 7.847344 0.000000 2.861767 3.143070 1.834532 4.049345 3.335730 4.136604 2.915747 6.389761 3.853095 2.984394 2.262960 5.202109 5.014920 3.453138 5.554096 6.207102 5.629265 4.412489 5.195129 3.116103 2.337062 3.025607 6.676040 5.874030 7.065327 0.970141 0.000000 4.405527 4.544468 3.341071 5.590907 4.744298 5.479274 4.138427 7.831132 4.445401 3.651065 2.705999 6.434640 6.084469 4.054839 6.848379 7.558253 6.946778 5.045976 5.642001 3.601962 2.638748 3.855200 8.209443 7.419630 8.586983 0.958983 1.548783 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4095,-1.2745,-.0802;-.4093,-.5302,1.1136;.6106,-2.2305,-.0307;-1.6446,-1.8786,-.247;-.1487,-.378,-1.2467;-.5595,.6235,-1.1884;.824,-.2654,-1.5139;-3.3471,1.0359,.5355;1.8748,1.9661,.6553;2.3084,.2097,-1.762;2.8772,-.3109,-1.1768;-.9233,1.928,-1.039;-.1237,2.3705,-.7039;2.3009,1.1072,-1.386;-1.6181,1.9661,-.3276;-2.7173,1.6981,.8903;-2.2237,1.2167,1.5591;1.7308,2.4815,-.1786;2.1784,3.3224,-.0706;2.07,.868,1.8985;2.6366,.1478,1.5799;1.203,.4567,1.9853;-4.1483,-.4159,-.103;-3.4084,-.9835,-.3521;-4.6502,-.9229,.5375;3.1849,-1.3597,.4981;2.3529,-1.8486,.3985;3.8667,-2.0079,.6842; 0.7390710 0.4397992 0.3576569 -24.65935 -24.65682 -24.64963 -19.17209 -19.16104 -19.15563 -19.14800 -19.14771 -19.14679 -19.14383 -19.13518 -6.87210 -1.21626 -1.17296 -1.16773 -1.06977 -1.06354 -1.05087 -1.04407 -1.03961 -1.03468 -1.02844 -1.01803 -0.60345 -0.58966 -0.58250 -0.57400 -0.56371 -0.55985 -0.55877 -0.55614 -0.54680 -0.53835 -0.51732 -0.51055 -0.46155 -0.45000 -0.44199 -0.43457 -0.43238 -0.42930 -0.41923 -0.41458 -0.40855 -0.40485 -0.39411 -0.38973 -0.38128 -0.37327 -0.36653 -0.35508 -0.34543 -0.34324 -0.33977 -0.33805 -0.32917 -0.02354 -0.00414 0.01001 0.02862 0.04707 0.04942 0.06453 0.07548 0.08662 0.09148 0.09959 0.10352 0.11946 0.12851 0.13322 0.13594 0.14313 0.14636 0.15308 0.15538 0.15777 0.15987 0.17009 0.17903 0.18459 0.18691 0.19705 0.20417 0.20609 0.21268 0.21683 0.21900 0.22466 0.23296 0.23413 0.23843 0.24518 0.25253 0.25795 0.26502 0.26689 0.27065 0.27999 0.28218 0.29065 0.29139 0.30068 0.30488 0.30893 0.32078 0.33523 0.34026 0.35410 0.36770 0.37155 0.37533 0.38019 0.39182 0.40962 0.41396 0.43099 0.44035 0.45682 0.46845 0.48487 0.49036 0.50509 0.51134 0.52002 0.52658 0.53347 0.54161 0.54625 0.55451 0.56318 0.57505 0.57877 0.58633 0.60249 0.61059 0.62165 0.62777 0.63714 0.64628 0.65975 0.67359 0.69048 0.77079 0.90472 0.92145 0.92985 0.94008 0.95349 0.95961 0.97236 0.97640 0.98687 0.98959 1.00095 1.00670 1.01596 1.01812 1.02419 1.03790 1.04188 1.05056 1.06280 1.06425 1.07004 1.07678 1.11343 1.12653 1.14663 1.18650 1.22671 1.23043 1.24730 1.25672 1.26957 1.27581 1.28995 1.29644 1.31013 1.31342 1.32381 1.33753 1.34368 1.35138 1.35418 1.36533 1.37561 1.38442 1.39180 1.41079 1.42006 1.42280 1.44007 1.44938 1.45719 1.47482 1.49055 1.49862 1.50295 1.51840 1.53188 1.55083 1.55601 1.56395 1.57940 1.59640 1.61649 1.63720 1.65305 1.66652 1.68932 1.70216 1.71110 1.72489 1.73733 1.74182 1.75783 1.77934 1.79902 1.83998 1.86009 1.97794 1.99942 2.00505 2.01660 2.03257 2.04363 2.10440 2.10728 2.13152 2.15684 2.16951 2.19333 2.21987 2.23991 2.25538 2.26416 2.30152 2.34482 2.35889 2.37269 2.40594 2.40756 2.44999 2.45825 2.49742 2.51833 2.61526 2.62206 2.63222 2.65588 2.66244 2.68221 2.70974 2.72172 2.77445 2.82138 2.83542 2.87261 2.89980 3.04640 3.06225 3.08533 3.09477 3.10189 3.10649 3.10759 3.12518 3.13149 3.14207 3.16287 3.16875 3.18006 3.20094 3.23244 3.28481 3.29307 3.30532 3.30861 3.31933 3.33468 3.33564 3.36196 3.47302 3.60078 3.64341 3.66435 3.67951 3.69471 3.70906 3.73422 3.77735 3.78953 3.80099 3.80821 3.81338 3.83113 3.84551 3.87273 3.87652 3.88130 3.88943 3.89375 3.90447 3.91335 3.92467 3.95036 3.96067 3.97163 4.09612 4.24908 4.26094 4.38297 4.65623 4.66521 4.96102 4.97097 4.97510 4.98589 5.00179 5.01381 5.04554 5.12187 5.32462 5.36007 5.37008 5.39222 5.40886 5.43293 5.43656 5.56593 5.61519 5.62557 5.63006 5.64989 5.65511 5.66407 5.70012 5.83239 6.32402 6.32922 6.38697 6.41626 6.43015 6.45831 6.50717 6.60776 6.69225 14.57601 49.86566 49.87498 49.88626 49.89284 49.91082 49.91584 49.93059 49.96832 66.82456 66.85077 66.85405 1-A. 3.5272 0.0326 2.5541 4.3550 -60.4499 -71.3249 -82.4997 3.8783 -3.6320 -3.1714 10.9749 0.0999 -11.0749 3.8783 -3.6320 -3.1714 33.1622 17.3533 13.6968 51.7800 -57.8556 35.4300 -16.6300 -12.5325 4.6175 -4.0814 -1803.1818 -944.2602 -578.4163 48.0640 -77.3754 79.4561 -19.1684 -11.5263 -7.0571 -415.0950 -485.9914 -278.4539 -70.5169 11.7872 -7.9266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; 0.000000 1.425013 0.000000 1.405472 2.308605 0.000000 1.389252 2.297230 2.315016 0.000000 1.495534 2.382020 2.343467 2.352612 0.000000 2.178560 2.542340 3.265365 2.881408 1.063647 0.000000 2.128800 2.892588 2.447106 3.211853 1.013153 1.654438 0.000000 3.726266 3.235316 5.095215 3.429659 3.930135 3.338043 4.815765 0.000000 4.096196 3.479259 4.490816 5.352893 3.655651 3.315592 3.275063 5.256835 0.000000 3.516414 4.001647 3.406875 4.729954 2.589481 2.948607 1.589820 6.149297 2.969632 0.000000 3.603378 3.993529 3.166561 4.898498 3.056352 3.558192 2.108726 6.554017 3.055573 0.972282 0.000000 3.408556 3.288320 4.564512 3.999076 2.479452 1.420620 2.869566 3.084609 3.197200 3.750731 4.426695 0.000000 3.772916 3.471099 4.752712 4.612162 2.859049 1.931182 2.949533 3.773041 2.383908 3.432845 4.061542 0.975370 0.000000 3.885099 4.069512 4.001592 5.133650 2.916410 2.938105 2.060302 5.994067 2.221354 0.975308 1.555420 3.374912 2.839464 0.000000 3.465952 3.059781 4.746521 3.881131 2.931622 1.947475 3.506062 2.215856 3.524287 4.513582 5.073659 0.991349 1.591436 4.146099 0.000000 3.741139 2.974688 5.064477 3.800182 3.868383 3.164627 4.621845 0.978544 4.493050 5.785353 6.160712 2.683166 3.168880 5.502668 1.717182 0.000000 3.209228 2.206992 4.427050 3.398194 3.639896 3.137221 4.351669 1.526969 4.159094 5.493197 5.727423 2.983147 3.332453 5.269318 2.150782 0.965422 0.000000 4.418903 4.008164 4.923536 5.608256 3.645797 3.153304 3.222186 5.357723 0.992854 2.826132 3.191003 2.822649 1.905701 1.919131 3.353548 4.628725 4.488911 0.000000 5.369080 4.874511 5.851560 6.549116 4.595327 4.049897 4.151271 6.033139 1.575431 3.577598 3.899787 3.516949 2.546727 2.614334 3.997066 5.238396 5.157317 0.962124 0.000000 3.694457 2.822489 3.801694 4.966779 3.890325 3.873955 3.627627 5.338681 1.696992 3.556504 3.226598 4.142392 3.591489 3.197435 4.210514 4.634532 3.977743 2.670911 3.211168 0.000000 3.674653 3.088183 3.423841 5.007516 3.919912 4.143137 3.499202 5.955021 2.246452 3.236120 2.671277 4.668556 4.164992 3.084475 4.854114 5.346708 4.652867 3.124772 3.701867 0.972278 0.000000 2.949874 1.903558 3.240105 4.129594 3.387440 3.393750 3.362723 4.529724 2.181621 3.717863 3.480839 3.769704 3.426951 3.492812 3.694099 3.899485 3.157029 3.047012 3.733227 0.969845 1.527770 0.000000 3.737640 3.828889 5.008519 2.805484 4.085906 3.838720 5.094224 1.824276 6.480237 6.631176 7.039064 4.090090 4.950856 6.727582 3.515176 2.762313 2.991876 6.559552 7.351854 6.436956 6.848499 5.555511 0.000000 2.942584 3.269610 4.134588 1.869105 3.440139 3.424121 4.447059 2.283657 6.155627 6.017004 6.363882 4.004617 4.830435 6.225270 3.581479 3.058871 3.042098 6.287055 7.146467 6.000046 6.293606 5.110393 0.970353 0.000000 4.441561 4.531994 5.610718 3.344845 4.938715 4.772046 5.950119 2.549507 7.367773 7.506239 7.872341 5.047638 5.901333 7.642261 4.441337 3.505260 3.685856 7.489895 8.280914 7.211919 7.605181 6.296931 0.961116 1.548756 0.000000 3.637377 3.759786 2.726834 4.908911 3.884107 4.532350 3.261617 6.872201 3.683908 2.834899 1.939222 5.489860 5.167792 3.247569 5.859182 6.481123 5.797746 4.273198 4.954385 2.862109 1.948249 3.058534 7.319303 6.569209 8.029560 0.000000 2.888610 3.205508 1.807471 4.064650 3.370764 4.151421 2.930192 6.341836 4.006390 2.981636 2.265111 5.263819 5.112273 3.528235 5.568770 6.068152 5.365861 4.574839 5.369713 3.125747 2.358984 3.011192 6.603535 5.800480 7.264116 0.974828 0.000000 4.432630 4.585750 3.344762 5.621374 4.764280 5.467173 4.133658 7.756515 4.532153 3.607040 2.657946 6.450328 6.120799 4.063417 6.815125 7.382639 6.661470 5.135592 5.748689 3.616909 2.653584 3.865726 8.135851 7.350165 8.801960 0.962201 1.558619 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4688,-1.2541,-.1098;-.477,-.4918,1.0941;.5406,-2.2292,-.0352;-1.7219,-1.8208,-.3064;-.149,-.3549,-1.2612;-.5096,.6426,-1.1808;.8384,-.2713,-1.4726;-3.2646,1.0891,.6502;1.9137,1.9938,.6344;2.3596,.1539,-1.6536;2.899,-.3679,-1.0355;-.8315,2.0149,-1.0043;-.0115,2.4446,-.6972;2.393,1.0732,-1.3296;-1.4929,2.0534,-.2668;-2.5486,1.6418,1.0234;-2.026,1.0157,1.5401;1.8274,2.5202,-.203;2.2799,3.3578,-.0637;1.9349,.7811,1.8213;2.5251,.0482,1.5766;1.0531,.3772,1.82;-4.0866,-.3173,-.1711;-3.3925,-.9826,-.3021;-4.8827,-.7957,.076;3.1037,-1.4912,.532;2.2744,-1.9904,.4164;3.792,-2.1294,.7434; 0.7434542 0.4537435 0.3638827 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 1.38772695e+00 1.28293863e-02 1.00486309e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001679094 -0.000865409 0.003643815 -0.003162207 0.007573894 -0.005190644 -0.007575657 -0.003908690 0.001561745 0.008466928 0.000091647 -0.000282651 -0.000659498 0.001209823 0.002606930 -0.001491927 -0.004110385 -0.000739278 0.003190348 -0.000880639 -0.002229441 0.001916389 -0.000690842 -0.000537355 -0.001518729 -0.000053533 -0.002098349 0.001091323 -0.000635440 0.001600633 -0.003031402 -0.001522674 -0.001462940 0.001137551 0.002201683 0.000915772 -0.001905526 0.001191455 -0.000215213 -0.000851625 0.002582913 -0.000529637 -0.000305921 0.001354251 0.000168524 0.000327749 0.002447792 0.001819330 -0.002366208 -0.002209809 -0.002710258 0.003900730 -0.001536600 0.003415300 -0.001774629 0.003088022 0.000218118 -0.001197241 0.002694287 0.000564434 -0.001779041 -0.003041156 0.000831808 0.004940658 -0.002355114 -0.001768225 0.000202208 0.004279346 0.001051495 -0.003938063 -0.004708727 0.001470347 0.002457947 -0.001958100 -0.002453361 -0.000093878 0.004932230 0.001498461 0.004830459 -0.002952251 -0.000803594 -0.002489830 -0.002217974 -0.000345766 0.008466928 0.002723597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.513282867836 -936.513283572808 -0.000000704972 -936.513283558363 0.000000014445 -936.513283592325 -0.000000033962 -936.513283592517 -0.000000000192 -936.513283592566 -0.000000000049 -936.513283593 6 9.336428513193e+02 -4.137786174746e+03 1.309095825087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT18522.600S Fri May 5 10:28:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.998125 -0.421877 -0.419600 -0.358800 -0.900041 0.491046 0.511041 0.401862 0.405617 -0.620683 0.329201 -0.707046 0.359410 0.336648 0.443499 -0.630412 0.252876 -0.761925 0.316573 -0.559540 0.336541 0.265428 -0.602032 0.313105 0.272647 -0.672221 0.294602 0.325954 -0.00000 -24.66719 -24.66580 -24.65933 -19.17287 -19.17233 -19.15607 -19.14679 -19.14268 -19.13962 -19.13865 -19.12651 -6.88451 -1.22194 -1.18040 -1.17600 -1.07600 -1.06245 -1.04821 -1.03647 -1.03246 -1.02931 -1.02441 -1.01088 -0.61134 -0.59189 -0.58778 -0.57365 -0.56181 -0.55834 -0.55532 -0.55358 -0.54368 -0.53117 -0.52153 -0.51624 -0.45991 -0.45358 -0.44456 -0.43637 -0.43505 -0.42674 -0.41932 -0.41585 -0.41140 -0.40616 -0.39634 -0.38882 -0.38301 -0.37933 -0.36631 -0.35442 -0.34417 -0.34053 -0.33766 -0.33201 -0.32117 -0.02236 0.00012 0.01031 0.03188 0.04777 0.04922 0.06588 0.07914 0.08744 0.09203 0.09966 0.10641 0.12550 0.13011 0.13697 0.13758 0.14418 0.14571 0.15464 0.15618 0.15977 0.16638 0.17451 0.18392 0.18509 0.19175 0.19934 0.20474 0.20606 0.21524 0.21906 0.22237 0.22630 0.23354 0.23546 0.23900 0.24216 0.24921 0.25208 0.26114 0.26752 0.27425 0.27950 0.28245 0.28350 0.29489 0.29875 0.30585 0.31074 0.32253 0.32629 0.34117 0.34704 0.34939 0.36860 0.37682 0.37970 0.39393 0.40720 0.41403 0.42793 0.44126 0.44611 0.46688 0.48454 0.49631 0.50207 0.50716 0.52237 0.52772 0.53275 0.53697 0.54185 0.56060 0.57165 0.58053 0.58396 0.59120 0.60952 0.61550 0.62110 0.62965 0.64162 0.64851 0.66221 0.68300 0.68861 0.77882 0.90494 0.92038 0.92408 0.94252 0.95276 0.96387 0.96999 0.97948 0.99237 0.99451 1.00331 1.01280 1.01370 1.01842 1.02544 1.03997 1.04881 1.05587 1.06108 1.06883 1.06931 1.09497 1.12276 1.13283 1.13822 1.18513 1.22837 1.23362 1.24742 1.25754 1.27573 1.27903 1.29415 1.30098 1.31149 1.32245 1.33011 1.34418 1.34707 1.35263 1.36244 1.36739 1.37493 1.38371 1.39777 1.40537 1.42507 1.43132 1.43681 1.44364 1.46344 1.48150 1.48352 1.49026 1.50079 1.52076 1.52477 1.55270 1.56109 1.56791 1.57325 1.59168 1.61181 1.62081 1.64685 1.66247 1.68937 1.69560 1.72632 1.73628 1.73861 1.75067 1.77431 1.77651 1.80618 1.83508 1.86016 1.97602 1.99701 2.00672 2.01893 2.03091 2.06165 2.09929 2.11933 2.14656 2.17991 2.18903 2.21922 2.22954 2.25037 2.26159 2.26830 2.31029 2.33320 2.34651 2.36978 2.39536 2.41794 2.43641 2.45085 2.46354 2.49282 2.59480 2.62241 2.63981 2.65261 2.66769 2.67296 2.70786 2.71346 2.77827 2.81727 2.82872 2.86593 2.89856 3.04229 3.06128 3.08512 3.10076 3.10555 3.11185 3.11659 3.12718 3.13863 3.15033 3.16520 3.17012 3.18458 3.19562 3.22698 3.28452 3.29347 3.30141 3.30818 3.31118 3.33872 3.34308 3.34401 3.45459 3.61007 3.64965 3.67613 3.69397 3.70017 3.71259 3.73015 3.77101 3.78096 3.79430 3.80336 3.81095 3.82406 3.84217 3.86651 3.87154 3.88186 3.89214 3.90000 3.90663 3.91677 3.92103 3.93670 3.94683 3.96075 4.07368 4.22456 4.23836 4.36325 4.64520 4.65984 4.95597 4.95742 4.97229 4.98582 5.00552 5.01733 5.06568 5.12079 5.32981 5.36006 5.37568 5.39827 5.41604 5.42184 5.43469 5.54608 5.61647 5.62135 5.62952 5.64400 5.64652 5.65668 5.69066 5.77731 6.31714 6.32496 6.38358 6.41467 6.42622 6.46785 6.51556 6.62227 6.70580 14.55338 49.86868 49.87473 49.88197 49.89028 49.91136 49.91627 49.93271 49.97002 66.81798 66.84340 66.84792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.018029 -0.444941 -0.411327 -0.339701 -0.881991 0.496022 0.510157 0.369283 0.393584 -0.616947 0.329797 -0.694612 0.362077 0.328447 0.406133 -0.596080 0.252322 -0.744322 0.320032 -0.561505 0.327598 0.261525 -0.619289 0.300202 0.286057 -0.675358 0.295507 0.329301 -0.00000 1.34275545e+00 -2.41717486e-01 7.15050019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4129 -0.6144 1.8175 3.9152 -55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405 14.5738 0.0398 -14.6136 4.9605 0.4368 -3.2405 -5.1548 14.7835 8.5642 54.2289 -56.5672 23.3859 -8.0479 -14.0574 5.0989 -6.3132 -1484.8083 -935.2095 -562.9227 73.4985 9.2705 74.0797 -17.3392 -2.6924 -11.9650 -385.5665 -493.2795 -281.5643 -52.9539 23.8219 -1.6697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5132836 8.407E-9 2.022E-5 10.08947,-0.8914647,-9.1980053,-1.9729269,-5.0789221,3.7350437 C01 [X(B1F3H16O8)] -1.4570723 -0.2927041 -0.4049452 -0.000015502 0.000068317 -0.000002305 0.000001488 -0.000036481 0.000007126 -0.000000795 -0.000006148 -0.000006283 0.000029514 0.000007766 0.000001036 -0.000014265 -0.000034871 0.000034129 0.000004674 0.000017179 -0.000009735 0.000029913 0.000009865 -0.000015591 -0.000025073 0.000024103 -0.000017758 -0.000008839 -0.000023017 -0.000022360 -0.000040440 0.000001066 0.000025006 0.000010027 0.000000807 0.000004210 0.000001850 -0.000060792 -0.000014087 0.000021391 0.000011041 -0.000016699 0.000029359 -0.000017259 -0.000011671 -0.000022898 0.000036125 0.000010633 0.000026458 -0.000007476 0.000010237 -0.000000373 0.000003709 0.000015786 -0.000025995 0.000021647 -0.000008040 0.000017005 -0.000008304 0.000012476 0.000002817 0.000013563 -0.000000631 0.000011222 -0.000008409 0.000025125 -0.000009536 0.000006817 0.000007055 -0.000018799 -0.000047826 -0.000023874 0.000009681 0.000004698 0.000003760 0.000000095 0.000016198 0.000014430 -0.000012754 -0.000012399 0.000013696 -0.000003275 0.000011120 -0.000034502 0.000003049 0.000008959 -0.000001170 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; Gaussian 16 GINC-CIBELES2-138 LAMSABHI Optimization 8h2O-BF3/ CONF10 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; Optimization 8h2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 3 5 5 6 7 8 8 9 9 10 10 12 12 13 14 15 16 18 20 20 21 23 23 26 26 2 3 4 5 27 6 7 12 10 16 23 18 20 11 14 13 15 18 18 16 17 19 21 22 26 24 25 27 28 1.425 1.4055 1.3893 1.4955 1.8075 1.0636 1.0132 1.4206 1.5898 0.9785 1.8243 0.9929 1.697 0.9723 0.9753 0.9754 0.9913 1.9057 1.9191 1.7172 0.9654 0.9621 0.9723 0.9698 1.9482 0.9704 0.9611 0.9748 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 12 10 8 8 15 9 9 9 13 13 14 9 9 21 20 8 8 24 21 21 27 3 1 1 1 1 1 1 3 5 5 5 10 10 10 12 12 12 13 14 16 16 16 18 18 18 18 18 18 20 20 20 21 23 23 23 26 26 26 27 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 18 18 15 17 17 13 14 19 14 19 19 21 22 22 26 24 25 25 27 28 28 26 109.2959 109.4219 109.2713 111.8584 107.725 109.2232 127.6257 115.67 114.7495 105.593 108.3617 104.3022 106.0004 105.916 106.325 108.0296 155.5555 153.5877 107.3782 103.5303 102.9869 106.3548 93.9964 107.3756 95.8678 121.7278 127.0692 111.7245 106.5765 103.7469 155.6205 105.4898 129.8766 106.614 102.4492 128.2284 107.15 155.964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 18 12 5 5 16 18 12 6 7 8 9 15 6 7 8 9 15 12 10 23 20 16 12 10 23 20 16 9 13 1 1 1 9 13 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.8972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.3543 159.534 166.9002 163.7859 178.7228 177.1876 180.365 174.4685 181.6269 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 4 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 6 6 13 13 15 15 17 17 13 13 14 14 19 19 7 11 6 15 12 12 12 10 10 10 9 22 20 20 21 28 1 1 1 1 1 1 1 1 1 3 5 5 5 5 5 5 5 5 12 12 12 12 16 16 16 16 18 18 18 18 18 18 10 10 12 12 13 13 13 14 14 14 20 20 21 21 26 26 3 3 3 5 5 5 5 5 5 27 10 10 10 10 12 12 12 12 16 16 16 16 23 23 23 23 20 20 20 20 20 20 14 14 13 13 18 18 18 18 18 18 21 21 26 26 27 27 27 27 27 6 7 6 7 6 7 26 11 14 11 14 13 15 13 15 8 17 8 17 24 25 24 25 21 22 21 22 21 22 18 18 18 18 9 14 19 9 13 19 26 26 27 28 3 3 -50.2501 -171.5859 68.371 -33.3902 89.9745 -152.0271 -28.6624 86.2778 -150.3575 -23.5973 4.928 -106.0254 129.4355 18.4821 96.8968 -16.9103 -28.5922 -142.3992 -61.7809 44.7787 -171.4424 -64.8828 65.4165 -171.0328 -38.6669 84.8838 117.1866 7.2638 21.8903 -88.0325 -108.1601 141.9172 31.2663 -83.02 1.6071 115.1978 -67.5992 28.3228 169.2152 51.0249 -55.8892 166.3633 -67.972 46.4617 -42.5689 -166.5083 52.2722 -170.7312 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00075 0.00091 0.00100 0.00114 0.00262 0.00272 0.00401 0.00436 0.00481 0.00522 0.00547 0.00637 0.00745 0.00857 0.00881 0.01020 0.01109 0.01114 0.01298 0.01413 0.01525 0.01594 0.01626 0.01709 0.01896 0.02037 0.02155 0.02209 0.02350 0.02451 0.02522 0.02668 0.02869 0.03069 0.03292 0.03748 0.03991 0.04176 0.05037 0.05464 0.05715 0.06134 0.06515 0.07085 0.07601 0.08147 0.08436 0.09049 0.09300 0.09914 0.10310 0.12487 0.13931 0.17217 0.18420 0.23131 0.26187 0.27257 0.28886 0.34650 0.36135 0.39130 0.43511 0.44133 0.47138 0.48299 0.48545 0.48768 0.49386 0.50051 0.50114 0.50583 0.52673 0.53989 0.54085 0.54393 1.10864 Angle between quadratic step and forces= 73.93 degrees. 1 2 3 0.00139588 0.00001117 0.00000000 0.00000908 0.00000373 0.00000373 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.69288 2.65596 2.62531 2.82615 3.41562 2.01000 1.91458 2.68458 3.00432 1.84918 3.44738 1.87622 3.20685 1.83735 1.84307 1.84318 1.87338 3.60125 3.62663 3.24500 1.82438 1.81815 1.83734 1.83274 3.68166 1.83370 1.81625 1.84216 1.81830 1.90757 1.90977 1.90714 1.95230 1.88016 1.90630 2.22749 2.01882 2.00276 1.84295 1.89127 1.82042 1.85006 1.84858 1.85572 1.88547 2.71496 2.68061 1.87410 1.80694 1.79746 1.85624 1.64055 1.87406 1.67321 2.12455 2.21778 1.94996 1.86011 1.81072 2.71609 1.84114 2.26677 1.86077 1.78808 2.23801 1.87012 2.72209 3.01762 2.93834 2.78439 2.91296 2.85860 3.11930 3.09251 3.14796 3.04505 3.16999 -0.87703 -2.99474 1.19330 -0.58277 1.57035 -2.65337 -0.50025 1.50583 -2.62423 -0.41185 0.08601 -1.85049 2.25908 0.32257 1.69117 -0.29514 -0.49903 -2.48534 -1.07828 0.78154 -2.99223 -1.13242 1.14173 -2.98509 -0.67487 1.48150 2.04529 0.12678 0.38206 -1.53646 -1.88775 2.47692 0.54570 -1.44897 0.02805 2.01058 -1.17983 0.49433 2.95336 0.89055 -0.97545 2.90359 -1.18633 0.81091 -0.74297 -2.90612 0.91232 -2.97982 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00000 -0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00006 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00008 0.00011 -0.00006 0.00032 0.00038 -0.00024 -0.00108 0.00123 -0.00015 0.00080 0.00013 -0.00125 -0.00006 -0.00001 -0.00000 -0.00002 -0.00004 -0.00008 -0.00021 -0.00000 -0.00004 0.00009 -0.00003 -0.00273 -0.00006 -0.00008 -0.00000 -0.00002 -0.00012 0.00004 0.00017 -0.00007 0.00011 -0.00012 -0.00006 -0.00061 -0.00006 0.00000 -0.00023 -0.00091 -0.00007 0.00044 0.00108 -0.00015 -0.00019 0.00152 0.00062 -0.00016 -0.00081 0.00038 0.00035 0.00029 -0.00041 -0.00009 -0.00029 -0.00086 -0.00022 -0.00005 0.00213 0.00223 0.00519 0.00060 -0.00075 -0.00093 0.00009 -0.00056 0.00017 -0.00035 -0.00164 -0.00059 -0.00040 -0.00002 -0.00010 -0.00004 0.00006 -0.00056 0.00095 0.00103 0.00115 0.00082 0.00023 0.00080 0.00022 0.00089 0.00031 -0.00465 0.00072 0.00133 -0.00026 0.00034 -0.00070 -0.00119 -0.00030 -0.00078 0.00062 0.00029 -0.00018 -0.00051 -0.00014 0.00836 0.00090 0.00940 -0.00130 -0.00070 -0.00091 -0.00031 -0.00087 -0.00027 0.00028 0.00095 0.00047 0.00186 -0.00102 -0.00073 -0.00171 0.00011 -0.00027 0.00067 -0.00127 -0.00194 0.00081 0.00223 0.00391 0.00231 -0.00015 0.00008 0.00011 -0.00006 0.00032 0.00038 -0.00024 -0.00108 0.00123 -0.00015 0.00080 0.00013 -0.00125 -0.00006 -0.00001 -0.00000 -0.00002 -0.00004 -0.00008 -0.00021 -0.00000 -0.00004 0.00009 -0.00003 -0.00273 -0.00006 -0.00008 -0.00000 -0.00002 -0.00012 0.00004 0.00017 -0.00007 0.00011 -0.00012 -0.00006 -0.00061 -0.00006 0.00000 -0.00023 -0.00091 -0.00007 0.00044 0.00108 -0.00015 -0.00019 0.00152 0.00062 -0.00016 -0.00081 0.00038 0.00035 0.00029 -0.00041 -0.00010 -0.00029 -0.00086 -0.00022 -0.00005 0.00213 0.00221 0.00517 0.00057 -0.00075 -0.00093 0.00009 -0.00056 0.00017 -0.00035 -0.00165 -0.00059 -0.00040 -0.00002 -0.00010 -0.00004 0.00006 -0.00056 0.00095 0.00103 0.00115 0.00082 0.00023 0.00080 0.00022 0.00089 0.00031 -0.00465 0.00072 0.00133 -0.00026 0.00034 -0.00070 -0.00119 -0.00030 -0.00078 0.00062 0.00028 -0.00018 -0.00051 -0.00015 0.00837 0.00089 0.00941 -0.00130 -0.00070 -0.00091 -0.00031 -0.00087 -0.00027 0.00028 0.00095 0.00047 0.00185 -0.00103 -0.00073 -0.00171 0.00011 -0.00027 0.00067 -0.00127 -0.00194 0.00081 0.00223 0.00391 0.00231 2.69274 2.65604 2.62542 2.82609 3.41595 2.01038 1.91434 2.68350 3.00555 1.84903 3.44818 1.87635 3.20560 1.83729 1.84306 1.84318 1.87336 3.60122 3.62655 3.24480 1.82438 1.81811 1.83743 1.83271 3.67893 1.83365 1.81616 1.84216 1.81828 1.90745 1.90981 1.90731 1.95223 1.88026 1.90618 2.22743 2.01821 2.00269 1.84295 1.89104 1.81951 1.84999 1.84902 1.85681 1.88533 2.71476 2.68214 1.87472 1.80678 1.79665 1.85662 1.64089 1.87435 1.67280 2.12446 2.21748 1.94910 1.85989 1.81068 2.71822 1.84335 2.27195 1.86134 1.78732 2.23708 1.87022 2.72153 3.01780 2.93799 2.78275 2.91237 2.85820 3.11928 3.09240 3.14792 3.04511 3.16943 -0.87608 -2.99371 1.19445 -0.58195 1.57058 -2.65257 -0.50004 1.50673 -2.62393 -0.41650 0.08673 -1.84916 2.25881 0.32292 1.69046 -0.29633 -0.49933 -2.48612 -1.07766 0.78182 -2.99241 -1.13293 1.14158 -2.97672 -0.67397 1.49091 2.04400 0.12608 0.38115 -1.53676 -1.88862 2.47665 0.54598 -1.44802 0.02852 2.01244 -1.18085 0.49359 2.95165 0.89066 -0.97573 2.90426 -1.18761 0.80897 -0.74216 -2.90388 0.91624 -2.97751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000016 0.009155 0.001398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.250274e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.5652842835 28 28 28 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) -0.0310695371 0.000000 1.425013 0.000000 1.405472 2.308605 0.000000 1.389252 2.297230 2.315016 0.000000 1.495534 2.382020 2.343467 2.352612 0.000000 2.178560 2.542340 3.265365 2.881408 1.063647 0.000000 2.128800 2.892588 2.447106 3.211853 1.013153 1.654438 0.000000 3.726266 3.235316 5.095215 3.429659 3.930135 3.338043 4.815765 0.000000 4.096196 3.479259 4.490816 5.352893 3.655651 3.315592 3.275063 5.256835 0.000000 3.516414 4.001647 3.406875 4.729954 2.589481 2.948607 1.589820 6.149297 2.969632 0.000000 3.603378 3.993529 3.166561 4.898498 3.056352 3.558192 2.108726 6.554017 3.055573 0.972282 0.000000 3.408556 3.288320 4.564512 3.999076 2.479452 1.420620 2.869566 3.084609 3.197200 3.750731 4.426695 0.000000 3.772916 3.471099 4.752712 4.612162 2.859049 1.931182 2.949533 3.773041 2.383908 3.432845 4.061542 0.975370 0.000000 3.885099 4.069512 4.001592 5.133650 2.916410 2.938105 2.060302 5.994067 2.221354 0.975308 1.555420 3.374912 2.839464 0.000000 3.465952 3.059781 4.746521 3.881131 2.931622 1.947475 3.506062 2.215856 3.524287 4.513582 5.073659 0.991349 1.591436 4.146099 0.000000 3.741139 2.974688 5.064477 3.800182 3.868383 3.164627 4.621845 0.978544 4.493050 5.785353 6.160712 2.683166 3.168880 5.502668 1.717182 0.000000 3.209228 2.206992 4.427050 3.398194 3.639896 3.137221 4.351669 1.526969 4.159094 5.493197 5.727423 2.983147 3.332453 5.269318 2.150782 0.965422 0.000000 4.418903 4.008164 4.923536 5.608256 3.645797 3.153304 3.222186 5.357723 0.992854 2.826132 3.191003 2.822649 1.905701 1.919131 3.353548 4.628725 4.488911 0.000000 5.369080 4.874511 5.851560 6.549116 4.595327 4.049897 4.151271 6.033139 1.575431 3.577598 3.899787 3.516949 2.546727 2.614334 3.997066 5.238396 5.157317 0.962124 0.000000 3.694457 2.822489 3.801694 4.966779 3.890325 3.873955 3.627627 5.338681 1.696992 3.556504 3.226598 4.142392 3.591489 3.197435 4.210514 4.634532 3.977743 2.670911 3.211168 0.000000 3.674653 3.088183 3.423841 5.007516 3.919912 4.143137 3.499202 5.955021 2.246452 3.236120 2.671277 4.668556 4.164992 3.084475 4.854114 5.346708 4.652867 3.124772 3.701867 0.972278 0.000000 2.949874 1.903558 3.240105 4.129594 3.387440 3.393750 3.362723 4.529724 2.181621 3.717863 3.480839 3.769704 3.426951 3.492812 3.694099 3.899485 3.157029 3.047012 3.733227 0.969845 1.527770 0.000000 3.737640 3.828889 5.008519 2.805484 4.085906 3.838720 5.094224 1.824276 6.480237 6.631176 7.039064 4.090090 4.950856 6.727582 3.515176 2.762313 2.991876 6.559552 7.351854 6.436956 6.848499 5.555511 0.000000 2.942584 3.269610 4.134588 1.869105 3.440139 3.424121 4.447059 2.283657 6.155627 6.017004 6.363882 4.004617 4.830435 6.225270 3.581479 3.058871 3.042098 6.287055 7.146467 6.000046 6.293606 5.110393 0.970353 0.000000 4.441561 4.531994 5.610718 3.344845 4.938715 4.772046 5.950119 2.549507 7.367773 7.506239 7.872341 5.047638 5.901333 7.642261 4.441337 3.505260 3.685856 7.489895 8.280914 7.211919 7.605181 6.296931 0.961116 1.548756 0.000000 3.637377 3.759786 2.726834 4.908911 3.884107 4.532350 3.261617 6.872201 3.683908 2.834899 1.939222 5.489860 5.167792 3.247569 5.859182 6.481123 5.797746 4.273198 4.954385 2.862109 1.948249 3.058534 7.319303 6.569209 8.029560 0.000000 2.888610 3.205508 1.807471 4.064650 3.370764 4.151421 2.930192 6.341836 4.006390 2.981636 2.265111 5.263819 5.112273 3.528235 5.568770 6.068152 5.365861 4.574839 5.369713 3.125747 2.358984 3.011192 6.603535 5.800480 7.264116 0.974828 0.000000 4.432630 4.585750 3.344762 5.621374 4.764280 5.467173 4.133658 7.756515 4.532153 3.607040 2.657946 6.450328 6.120799 4.063417 6.815125 7.382639 6.661470 5.135592 5.748689 3.616909 2.653584 3.865726 8.135851 7.350165 8.801960 0.962201 1.558619 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4688,-1.2541,-.1098;-.477,-.4918,1.0941;.5406,-2.2292,-.0352;-1.7219,-1.8208,-.3064;-.149,-.3549,-1.2612;-.5096,.6426,-1.1808;.8384,-.2713,-1.4726;-3.2646,1.0891,.6502;1.9137,1.9938,.6344;2.3596,.1539,-1.6536;2.899,-.3679,-1.0355;-.8315,2.0149,-1.0043;-.0115,2.4446,-.6972;2.393,1.0732,-1.3296;-1.4929,2.0534,-.2668;-2.5486,1.6418,1.0234;-2.026,1.0157,1.5401;1.8274,2.5202,-.203;2.2799,3.3578,-.0637;1.9349,.7811,1.8213;2.5251,.0482,1.5766;1.0531,.3772,1.82;-4.0866,-.3173,-.1711;-3.3925,-.9826,-.3021;-4.8827,-.7957,.076;3.1037,-1.4912,.532;2.2744,-1.9904,.4164;3.792,-2.1294,.7434; 0.7434542 0.4537435 0.3638827 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= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513283592542 -936.513283593 1 9.336428314246e+02 -4.137786165915e+03 1.309095836151e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.99% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.04D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.55D+00 2.56D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.71D-02 1.98D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 7.83D-05 1.13D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.34D-07 3.05D-05. 62 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.27D-10 8.70D-07. 5 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 9.55D-14 3.35D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.02D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.316 -0.350 84.929 -0.571 -0.329 73.711 104.559 -0.250 101.509 0.032 -0.253 90.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7300.500S Fri May 5 10:43:42 2023 -24.66719 -24.66580 -24.65933 -19.17287 -19.17233 -19.15607 -19.14679 -19.14268 -19.13962 -19.13865 -19.12651 -6.88451 -1.22194 -1.18040 -1.17600 -1.07600 -1.06245 -1.04821 -1.03647 -1.03246 -1.02931 -1.02441 -1.01088 -0.61134 -0.59189 -0.58778 -0.57365 -0.56181 -0.55834 -0.55532 -0.55358 -0.54368 -0.53117 -0.52153 -0.51624 -0.45991 -0.45358 -0.44456 -0.43637 -0.43505 -0.42674 -0.41932 -0.41585 -0.41140 -0.40616 -0.39634 -0.38881 -0.38301 -0.37933 -0.36631 -0.35442 -0.34417 -0.34053 -0.33766 -0.33201 -0.32117 -0.02236 0.00012 0.01031 0.03188 0.04777 0.04922 0.06588 0.07914 0.08744 0.09203 0.09966 0.10641 0.12550 0.13011 0.13697 0.13758 0.14418 0.14571 0.15464 0.15618 0.15977 0.16638 0.17451 0.18392 0.18509 0.19175 0.19934 0.20474 0.20606 0.21524 0.21906 0.22237 0.22630 0.23354 0.23546 0.23900 0.24216 0.24921 0.25208 0.26114 0.26752 0.27425 0.27950 0.28245 0.28350 0.29489 0.29875 0.30585 0.31074 0.32253 0.32629 0.34117 0.34704 0.34939 0.36860 0.37682 0.37970 0.39393 0.40720 0.41403 0.42793 0.44126 0.44611 0.46688 0.48454 0.49631 0.50207 0.50716 0.52237 0.52772 0.53275 0.53697 0.54185 0.56060 0.57165 0.58053 0.58396 0.59120 0.60952 0.61550 0.62110 0.62965 0.64162 0.64851 0.66221 0.68300 0.68861 0.77882 0.90494 0.92038 0.92408 0.94252 0.95276 0.96387 0.96999 0.97948 0.99237 0.99451 1.00331 1.01280 1.01370 1.01842 1.02544 1.03997 1.04881 1.05587 1.06108 1.06883 1.06931 1.09497 1.12276 1.13284 1.13822 1.18513 1.22837 1.23362 1.24742 1.25754 1.27573 1.27903 1.29415 1.30098 1.31149 1.32245 1.33012 1.34418 1.34707 1.35263 1.36244 1.36739 1.37493 1.38371 1.39777 1.40537 1.42507 1.43132 1.43681 1.44364 1.46344 1.48150 1.48352 1.49026 1.50079 1.52076 1.52477 1.55270 1.56109 1.56791 1.57325 1.59168 1.61181 1.62081 1.64685 1.66247 1.68937 1.69560 1.72632 1.73628 1.73861 1.75067 1.77431 1.77651 1.80618 1.83508 1.86016 1.97602 1.99701 2.00672 2.01893 2.03091 2.06165 2.09929 2.11933 2.14656 2.17991 2.18903 2.21922 2.22955 2.25037 2.26159 2.26830 2.31029 2.33320 2.34651 2.36978 2.39536 2.41794 2.43641 2.45085 2.46354 2.49282 2.59480 2.62241 2.63981 2.65261 2.66769 2.67296 2.70786 2.71346 2.77827 2.81727 2.82872 2.86593 2.89856 3.04229 3.06128 3.08512 3.10076 3.10555 3.11185 3.11659 3.12718 3.13863 3.15033 3.16520 3.17012 3.18459 3.19562 3.22698 3.28452 3.29347 3.30141 3.30818 3.31118 3.33872 3.34308 3.34401 3.45459 3.61007 3.64965 3.67613 3.69397 3.70017 3.71260 3.73015 3.77101 3.78096 3.79430 3.80336 3.81095 3.82406 3.84217 3.86651 3.87154 3.88186 3.89214 3.90000 3.90663 3.91677 3.92103 3.93670 3.94683 3.96075 4.07368 4.22456 4.23836 4.36325 4.64520 4.65984 4.95597 4.95742 4.97229 4.98582 5.00552 5.01733 5.06568 5.12079 5.32981 5.36006 5.37568 5.39827 5.41604 5.42184 5.43469 5.54608 5.61647 5.62135 5.62952 5.64400 5.64652 5.65668 5.69066 5.77731 6.31714 6.32496 6.38358 6.41467 6.42622 6.46785 6.51556 6.62227 6.70580 14.55338 49.86868 49.87473 49.88197 49.89028 49.91136 49.91627 49.93271 49.97002 66.81798 66.84340 66.84792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.018030 -0.444941 -0.411327 -0.339701 -0.881991 0.496021 0.510157 0.369283 0.393585 -0.616947 0.329797 -0.694612 0.362077 0.328446 0.406133 -0.596080 0.252322 -0.744322 0.320032 -0.561505 0.327598 0.261525 -0.619289 0.300202 0.286057 -0.675358 0.295507 0.329301 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.018030 -0.444941 -0.411327 -0.339701 0.124188 0.041297 0.073598 0.025525 -0.030705 0.027618 -0.033031 -0.050550 -0.00000 1.34275558e+00 -2.41717784e-01 7.15049535e-01 9.23157672e+01 -3.49786566e-01 8.49287340e+01 -5.70772673e-01 -3.29364887e-01 7.37108743e+01 -4.3197 0.0008 0.0009 0.0010 1.4164 5.8721 31.7094 45.9450 57.4492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.7010 45.9355 57.4349 70.2930 80.7674 88.8595 95.6064 109.4193 115.8107 141.0133 153.7272 156.3823 169.4282 174.4021 197.1495 209.4246 217.4705 223.1100 246.5089 269.3572 284.0303 295.5422 300.0444 326.0993 363.5297 367.7706 376.4292 395.9634 412.1711 448.5187 466.1367 487.0008 501.2033 506.8444 511.5642 518.3217 557.5234 598.3763 644.6352 673.3830 691.4996 700.8483 739.9080 778.8558 814.4490 849.6998 924.6070 956.9809 986.5021 1017.1410 1024.3349 1091.7007 1245.5023 1362.2852 1624.9725 1629.9444 1640.9414 1680.6960 1686.5373 1697.9464 1715.7184 1826.8742 2130.5508 2926.8066 3270.3168 3313.7499 3570.5422 3607.7931 3629.4105 3640.6773 3673.7258 3707.4413 3719.3735 3755.3851 3826.9421 3876.5332 3883.2865 3899.3204 5.7987 6.5092 7.1672 6.7637 7.1615 6.8241 6.2643 7.3135 8.6414 5.5656 5.1993 5.5764 1.5535 2.3765 6.9449 5.7705 5.5323 5.7790 7.1268 5.8876 2.0642 1.9605 5.6392 1.0897 2.4687 1.2495 1.5033 1.5500 2.2118 1.0663 1.0682 1.1773 2.7658 2.4191 2.3115 3.6786 1.1684 1.0682 1.0872 1.0816 1.0869 1.0377 6.5452 1.1348 1.0860 1.0604 1.0876 7.8598 1.1121 2.0348 1.6884 4.2726 1.1710 1.1432 1.0800 1.0802 1.0732 1.0720 1.0751 1.0705 1.0697 1.0636 1.1138 1.0692 1.0671 1.0650 1.0599 1.0580 1.0588 1.0610 1.0613 1.0678 1.0542 1.0758 1.0671 1.0666 1.0711 1.0738 0.0034 0.0081 0.0139 0.0197 0.0275 0.0317 0.0337 0.0516 0.0683 0.0652 0.0724 0.0803 0.0263 0.0426 0.1590 0.1491 0.1542 0.1695 0.2552 0.2517 0.0981 0.1009 0.2991 0.0683 0.1922 0.0996 0.1255 0.1432 0.2214 0.1264 0.1368 0.1645 0.4094 0.3661 0.3564 0.5823 0.2140 0.2254 0.2662 0.2889 0.3062 0.3003 2.1112 0.4056 0.4244 0.4511 0.5478 4.2410 0.6376 1.2403 1.0438 3.0002 1.0702 1.2500 1.6802 1.6908 1.7026 1.7841 1.8017 1.8184 1.8553 2.0914 2.9788 5.3963 6.7239 6.8905 7.9612 8.1139 8.2173 8.2854 8.4389 8.6474 8.5926 8.9392 9.2075 9.4437 9.5165 9.6195 3.3969 1.9279 0.2570 3.5166 0.4994 1.3157 5.2882 1.0268 1.4735 1.5627 6.2627 5.1131 84.4262 35.9164 22.8654 4.3052 43.6907 29.9651 34.6152 24.2747 34.8802 4.7552 18.5839 83.9896 49.9292 18.8595 21.8574 29.5781 50.0603 35.1896 36.1478 87.7078 8.5708 4.2481 17.0545 69.4883 185.4759 72.6239 189.4201 274.5362 266.5826 266.3334 27.4347 145.2479 125.8122 107.4663 154.8492 218.3584 157.8730 167.2428 221.7943 349.2078 377.4193 20.3248 124.3924 111.6271 82.2257 2.4734 9.5561 51.6400 66.7494 237.8055 2297.1315 1364.4599 645.2342 1124.6751 504.6533 304.2599 13.5541 786.2920 116.1646 523.4924 318.7590 462.3591 103.4775 70.9261 119.7417 116.7704 0.00 -0.00 -0.11 -0.02 -0.02 -0.10 -0.02 -0.02 -0.09 -0.00 0.03 -0.16 0.07 0.00 -0.09 0.05 -0.00 -0.10 0.08 0.01 -0.03 0.04 0.04 0.08 -0.05 0.03 0.02 0.09 -0.00 0.08 0.05 -0.00 0.12 0.03 -0.00 -0.11 0.02 0.01 -0.10 0.08 0.00 0.07 0.03 0.00 -0.11 0.09 0.05 -0.04 0.13 0.07 -0.06 -0.00 0.02 0.01 -0.01 0.02 0.02 -0.10 0.04 0.04 -0.09 0.04 0.08 -0.10 0.03 -0.02 -0.06 -0.09 0.39 -0.04 -0.04 0.24 0.05 -0.14 0.64 -0.07 -0.00 0.14 -0.06 0.00 0.08 -0.08 -0.00 0.18 -0.00 -0.09 -0.04 0.01 -0.15 -0.00 -0.01 -0.09 -0.10 -0.01 -0.06 -0.06 -0.01 -0.03 0.00 -0.01 -0.03 0.05 -0.01 -0.02 0.00 0.14 0.01 0.19 -0.03 0.12 -0.13 -0.00 -0.04 0.01 -0.03 -0.00 0.07 -0.03 -0.04 0.09 -0.01 0.00 -0.03 0.00 -0.02 -0.05 0.06 -0.05 0.18 0.16 -0.06 0.25 0.14 -0.14 0.17 0.01 0.07 -0.17 0.01 0.08 -0.20 -0.14 0.19 -0.07 -0.12 0.17 0.01 -0.13 0.17 -0.07 0.14 0.18 -0.08 0.07 0.12 -0.09 0.03 0.24 -0.31 -0.11 0.09 0.17 -0.08 0.06 0.12 -0.10 0.12 0.24 -0.02 -0.06 0.01 -0.19 -0.04 -0.01 0.08 0.04 0.08 0.06 -0.21 -0.07 -0.04 -0.04 0.02 -0.04 -0.04 0.02 -0.05 -0.03 -0.00 0.07 0.19 0.00 -0.11 -0.08 0.05 -0.06 0.03 -0.04 -0.01 0.04 -0.08 0.01 -0.03 -0.03 0.02 -0.04 -0.05 -0.07 0.02 -0.02 0.01 0.06 -0.03 -0.02 0.32 0.01 -0.05 0.44 0.18 -0.05 -0.03 0.07 -0.06 -0.04 0.14 -0.17 -0.12 -0.01 -0.11 -0.08 -0.02 -0.15 -0.17 -0.06 0.28 0.08 0.08 0.23 0.02 0.11 0.19 0.14 -0.09 0.10 0.05 -0.09 0.12 0.02 -0.07 0.14 0.09 -0.10 -0.02 0.04 0.03 -0.18 -0.04 0.08 0.01 0.08 0.07 0.03 -0.01 -0.14 0.05 0.14 0.13 0.09 0.14 0.17 0.05 0.06 0.07 -0.09 -0.05 -0.07 0.14 0.00 -0.17 0.06 -0.10 -0.06 0.06 -0.09 -0.05 0.07 0.14 0.20 0.06 0.17 0.16 0.13 -0.08 -0.12 0.04 0.12 0.18 -0.14 -0.04 0.01 -0.18 -0.04 0.04 0.23 0.00 -0.17 0.33 -0.05 -0.17 -0.09 0.00 -0.18 -0.10 -0.04 -0.10 -0.11 0.04 -0.15 -0.05 -0.17 0.02 0.00 -0.10 -0.03 0.03 -0.23 0.16 0.03 -0.03 0.02 0.03 -0.02 0.02 0.01 -0.02 0.10 -0.01 0.03 -0.07 0.07 0.08 -0.11 0.07 0.10 -0.15 0.02 -0.08 0.08 -0.17 0.01 -0.14 -0.08 0.03 -0.04 -0.17 -0.03 -0.20 -0.03 -0.02 -0.03 0.12 -0.13 0.08 -0.14 -0.14 -0.13 -0.17 -0.15 -0.12 0.05 0.06 0.10 0.08 -0.03 0.14 -0.12 -0.15 -0.09 0.03 0.06 0.09 -0.09 0.03 0.01 -0.10 0.07 0.07 0.16 -0.22 0.01 0.24 -0.25 -0.09 0.01 0.06 0.25 -0.01 0.05 0.21 0.00 0.09 0.17 0.05 -0.09 0.00 0.05 -0.10 0.05 0.03 -0.08 -0.04 -0.05 0.15 0.13 -0.03 0.14 0.11 -0.04 0.16 0.13 -0.05 -0.09 0.06 -0.02 -0.13 0.09 -0.06 -0.11 0.01 -0.06 -0.06 0.06 -0.04 -0.06 0.08 0.05 -0.03 0.07 -0.05 -0.06 0.03 0.10 -0.00 -0.18 0.09 0.09 0.09 -0.11 0.14 -0.09 -0.06 0.15 -0.13 0.25 0.03 -0.03 0.25 0.01 -0.01 -0.11 0.13 -0.07 0.21 0.08 -0.08 0.15 -0.05 -0.19 0.11 -0.10 -0.20 0.18 0.10 0.09 0.21 0.08 0.12 -0.09 0.07 0.07 -0.11 0.07 -0.00 -0.09 0.09 0.07 -0.06 -0.03 0.00 -0.08 -0.06 0.02 -0.02 0.01 0.24 -0.10 0.18 -0.14 -0.07 0.13 -0.11 -0.06 0.22 -0.13 -0.03 0.07 0.01 -0.15 0.12 -0.01 0.02 0.13 0.16 0.01 0.02 -0.06 0.02 0.03 0.00 0.00 0.05 -0.06 0.02 0.00 -0.02 0.13 -0.06 0.14 -0.11 -0.15 0.02 0.01 -0.04 -0.11 0.03 -0.04 -0.12 -0.04 0.02 -0.10 -0.02 -0.01 -0.10 0.00 -0.05 -0.07 0.02 -0.05 -0.04 0.28 -0.23 0.10 0.39 -0.44 -0.25 -0.04 -0.16 0.00 -0.04 -0.17 0.03 -0.11 -0.07 0.09 -0.09 -0.04 0.06 -0.10 -0.08 0.10 -0.06 0.05 -0.02 -0.08 0.03 -0.07 -0.06 0.06 -0.01 0.08 0.10 -0.04 0.09 0.07 0.00 0.10 0.12 -0.01 -0.07 0.03 -0.01 -0.06 0.02 -0.00 0.05 0.14 -0.09 -0.01 -0.14 0.09 -0.22 0.06 -0.03 -0.14 0.09 -0.03 -0.20 0.05 0.01 0.16 -0.07 -0.04 0.04 0.12 -0.01 -0.18 -0.02 0.23 -0.18 -0.04 0.21 0.04 0.16 -0.10 0.06 0.11 -0.10 -0.10 -0.01 0.17 0.06 0.16 -0.08 0.19 -0.10 -0.06 0.26 -0.15 -0.20 0.02 0.16 0.02 0.05 0.15 0.04 0.06 -0.04 -0.15 0.07 -0.06 -0.07 0.05 -0.04 -0.13 0.09 -0.09 -0.02 0.05 -0.14 0.03 0.06 -0.01 -0.01 0.05 -0.17 0.12 0.04 -0.14 0.09 0.05 -0.20 0.04 -0.05 -0.02 -0.08 -0.09 0.24 -0.24 -0.05 0.00 0.19 -0.03 -0.07 -0.02 -0.02 -0.21 -0.22 0.05 -0.19 -0.09 -0.01 -0.15 -0.11 -0.06 0.03 0.09 0.18 0.17 0.04 -0.01 0.08 0.08 0.00 0.10 0.09 0.14 -0.21 0.20 0.14 -0.18 0.18 -0.04 0.09 0.07 0.12 -0.20 0.18 -0.04 -0.04 0.13 -0.07 -0.12 0.07 0.14 0.17 0.05 0.09 0.20 0.04 0.04 0.03 -0.08 0.02 0.01 -0.05 0.01 0.09 -0.18 -0.06 -0.00 0.01 -0.07 -0.01 0.00 -0.11 0.00 -0.13 0.03 -0.01 -0.04 0.02 -0.01 0.01 0.04 -0.01 -0.08 -0.03 0.06 0.01 -0.07 0.07 -0.00 -0.10 -0.01 0.09 -0.01 0.04 -0.07 0.04 0.03 0.03 0.01 0.04 -0.00 0.03 0.04 0.01 0.09 -0.10 0.02 0.04 0.02 0.01 0.01 0.04 -0.07 -0.02 0.01 -0.06 -0.03 0.00 -0.02 -0.04 0.01 -0.01 0.01 0.03 -0.04 -0.03 -0.03 -0.01 0.04 -0.03 0.01 0.09 0.01 0.02 -0.03 0.01 0.01 -0.03 0.02 -0.03 0.17 0.04 0.05 0.02 -0.04 -0.07 0.12 0.14 0.20 0.31 -0.18 0.01 0.31 -0.18 0.05 0.20 -0.18 -0.33 -0.29 -0.05 -0.04 -0.34 0.03 -0.04 -0.36 -0.11 0.01 -0.02 -0.05 0.00 -0.06 -0.06 -0.00 -0.01 -0.04 0.03 -0.00 -0.05 -0.10 0.04 -0.03 0.01 -0.07 -0.16 -0.08 0.08 0.08 0.11 -0.07 0.03 0.10 0.17 0.08 -0.01 -0.09 0.08 0.18 -0.06 0.05 0.13 -0.20 0.05 -0.15 -0.23 0.11 -0.20 -0.08 0.08 0.20 -0.14 0.05 -0.11 -0.05 0.02 0.07 0.01 -0.01 -0.01 0.24 -0.05 -0.09 0.36 -0.09 -0.21 0.13 0.07 0.15 0.10 0.05 0.12 0.12 0.10 0.17 -0.05 0.03 0.01 -0.06 0.01 -0.01 -0.11 0.03 -0.20 0.06 0.02 -0.09 0.06 0.00 -0.04 0.10 0.01 -0.24 -0.04 -0.05 -0.00 -0.13 -0.09 0.01 0.03 0.02 0.02 0.00 -0.12 -0.12 -0.03 -0.00 0.02 -0.01 0.02 0.04 -0.06 -0.04 -0.02 -0.03 0.08 -0.03 0.07 -0.03 -0.00 0.00 0.04 -0.13 0.07 0.08 -0.16 0.03 -0.01 0.02 0.03 -0.04 0.06 -0.04 0.04 -0.11 -0.00 0.01 -0.00 0.00 0.03 -0.02 0.01 -0.03 -0.10 -0.10 0.01 0.04 -0.14 0.04 0.02 0.36 -0.03 -0.04 0.22 -0.10 -0.19 0.32 0.05 0.21 -0.13 0.10 -0.01 -0.12 0.11 -0.08 -0.01 0.08 0.33 -0.00 0.10 0.19 -0.01 0.12 0.12 -0.06 0.09 0.39 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 0.07 -0.05 -0.05 -0.02 0.07 0.01 -0.00 -0.09 0.04 -0.04 -0.09 0.08 0.01 -0.00 0.03 0.02 -0.00 0.02 0.02 -0.08 -0.00 0.02 0.01 0.03 0.00 0.00 0.01 0.03 0.03 0.02 -0.05 0.03 -0.01 -0.07 0.05 -0.05 0.02 0.07 0.07 0.03 0.08 0.08 0.03 0.05 0.05 0.02 0.01 -0.07 0.10 0.11 -0.14 0.35 -0.09 0.83 0.01 -0.02 -0.08 -0.00 -0.01 -0.03 0.03 -0.03 -0.19 0.02 0.01 0.01 0.04 0.03 -0.01 -0.00 -0.01 0.02 0.01 0.03 0.04 0.01 -0.02 -0.01 -0.03 -0.04 -0.03 0.02 0.05 0.00 0.07 -0.09 -0.02 0.03 -0.10 -0.02 -0.05 0.16 -0.01 0.00 0.15 -0.08 -0.06 -0.02 -0.03 -0.07 0.00 -0.05 -0.09 0.14 0.07 -0.04 -0.01 0.00 -0.01 -0.01 0.03 0.03 0.05 0.06 0.08 -0.08 -0.01 0.15 -0.12 0.01 -0.04 -0.10 -0.09 -0.06 -0.12 -0.09 -0.06 -0.07 -0.09 0.03 0.01 -0.07 0.11 0.09 -0.11 0.33 -0.08 0.73 -0.05 0.01 0.09 -0.03 -0.01 0.03 -0.06 0.03 0.21 -0.11 0.00 -0.02 -0.03 -0.03 0.01 -0.22 -0.09 -0.04 -0.21 0.19 -0.05 -0.06 -0.01 -0.01 -0.02 0.03 0.01 -0.06 -0.05 0.02 0.06 -0.12 -0.08 0.02 -0.02 -0.01 -0.02 0.01 0.02 0.08 0.08 -0.02 0.01 -0.04 0.05 0.01 -0.05 0.06 -0.07 0.02 0.00 -0.01 -0.07 0.05 0.00 -0.05 -0.07 -0.00 0.03 0.02 -0.01 -0.04 -0.02 -0.02 -0.03 -0.05 0.05 -0.00 -0.01 0.15 0.06 0.05 0.09 -0.08 -0.06 0.21 -0.07 0.02 0.23 -0.05 0.04 0.19 -0.08 -0.05 0.35 0.13 0.10 0.41 0.03 0.11 0.42 0.20 0.08 0.01 0.02 -0.02 0.02 0.00 -0.00 0.02 0.01 0.00 0.02 0.02 -0.02 0.03 0.01 0.00 0.03 0.01 0.02 0.07 0.03 0.09 -0.00 0.06 -0.03 -0.05 -0.21 -0.05 -0.05 -0.04 0.31 -0.09 -0.00 0.38 0.12 0.01 0.07 0.16 -0.08 0.11 -0.09 -0.01 0.23 0.09 0.03 0.04 0.02 0.02 -0.02 -0.01 -0.02 -0.03 -0.11 -0.21 -0.06 -0.10 -0.21 -0.12 0.07 -0.07 -0.16 0.03 -0.09 -0.21 0.06 -0.05 -0.06 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.05 -0.03 -0.12 -0.13 0.26 -0.10 -0.10 0.20 -0.09 -0.05 0.31 -0.20 -0.01 -0.02 0.02 0.04 0.00 -0.01 -0.04 -0.05 0.01 -0.03 0.04 0.01 0.03 -0.03 -0.02 0.01 -0.09 -0.09 0.04 -0.05 -0.01 0.02 0.06 0.22 0.03 0.03 0.07 0.02 -0.22 -0.04 -0.02 -0.18 0.03 -0.03 0.10 -0.18 -0.03 0.10 -0.17 0.12 -0.18 -0.15 0.02 0.15 -0.16 -0.02 0.10 0.22 0.07 0.11 0.15 0.07 0.16 0.15 0.03 0.15 0.33 0.01 -0.12 -0.08 -0.01 -0.12 -0.16 0.00 -0.10 -0.07 -0.05 -0.14 -0.09 0.03 -0.05 -0.09 0.05 -0.25 0.02 -0.02 0.18 0.01 0.05 0.06 0.07 0.07 0.31 0.12 0.01 0.03 -0.01 -0.01 -0.00 0.01 0.04 0.05 -0.03 0.01 0.00 0.02 -0.02 0.02 0.00 -0.05 0.05 0.01 -0.02 -0.01 0.00 -0.04 -0.26 -0.16 0.10 0.05 0.03 0.06 -0.16 0.03 -0.02 -0.14 0.11 -0.19 -0.12 0.04 -0.26 0.01 0.01 0.14 -0.13 -0.07 -0.20 -0.24 0.06 -0.07 -0.18 -0.20 -0.08 -0.07 -0.05 0.14 0.13 0.08 0.15 0.11 0.19 0.01 -0.11 -0.05 -0.02 -0.11 -0.11 -0.00 -0.06 -0.06 0.12 0.20 0.11 0.03 0.10 0.09 0.05 0.33 0.14 -0.08 0.14 -0.03 -0.07 0.11 -0.02 -0.06 0.18 -0.00 -0.11 -0.01 0.02 -0.12 0.01 0.00 -0.05 0.07 -0.15 -0.10 -0.12 0.20 -0.12 0.02 -0.01 -0.07 0.09 -0.01 -0.15 -0.06 0.02 0.09 0.03 0.02 0.01 -0.03 -0.08 0.43 0.11 0.06 0.39 0.14 0.11 -0.04 -0.05 -0.01 -0.00 -0.06 -0.10 0.36 0.11 0.05 0.02 -0.02 0.04 0.05 0.06 0.05 0.04 0.08 0.09 0.05 -0.04 -0.09 -0.02 -0.01 -0.03 0.02 -0.03 0.06 -0.05 -0.06 -0.05 0.00 0.02 0.12 -0.02 -0.08 -0.06 -0.07 -0.15 0.06 -0.01 0.02 0.16 -0.01 0.06 -0.08 -0.03 0.13 -0.24 -0.13 -0.00 0.12 -0.02 -0.06 0.02 0.00 0.03 -0.07 -0.05 -0.07 0.03 -0.00 -0.10 0.05 0.01 -0.03 -0.03 0.07 -0.08 -0.07 0.02 -0.03 -0.01 -0.13 -0.29 -0.03 -0.05 -0.07 0.04 0.09 0.02 0.00 0.14 0.01 -0.06 0.14 0.27 -0.14 0.16 0.12 0.01 0.04 0.01 0.06 0.10 0.26 -0.21 -0.25 -0.21 0.08 -0.17 -0.17 0.04 -0.06 -0.07 0.03 -0.05 -0.07 0.01 0.00 0.07 -0.04 -0.09 0.02 -0.13 -0.03 0.15 0.05 0.11 0.15 0.08 0.01 0.04 0.12 0.04 0.30 0.15 0.02 -0.01 -0.04 0.05 -0.06 -0.04 -0.01 0.07 0.31 -0.00 0.02 -0.00 -0.02 -0.01 0.03 0.02 0.04 -0.03 -0.01 0.02 -0.01 -0.00 -0.00 0.01 -0.02 0.01 -0.01 0.00 -0.02 0.03 -0.03 0.06 0.02 0.01 -0.05 0.15 -0.02 -0.02 0.03 0.14 -0.12 -0.21 -0.02 -0.07 -0.01 -0.02 -0.08 -0.00 0.01 -0.08 0.18 -0.02 -0.06 -0.01 0.01 0.02 0.01 -0.00 -0.02 -0.03 0.03 -0.07 0.12 0.06 -0.08 0.07 0.00 0.14 -0.08 -0.14 0.09 -0.27 -0.04 0.24 0.05 -0.01 -0.01 -0.01 0.04 0.05 -0.03 0.04 -0.09 -0.01 0.03 -0.04 -0.08 0.02 -0.02 -0.09 -0.15 0.04 0.74 0.02 -0.02 -0.00 0.03 0.03 -0.04 -0.02 -0.05 0.01 0.02 -0.02 0.01 0.02 -0.00 0.00 0.03 -0.02 0.04 0.03 0.00 0.02 -0.01 0.09 -0.04 -0.05 0.13 -0.07 -0.03 -0.01 0.03 0.10 -0.03 -0.10 -0.02 0.06 0.07 -0.05 0.12 0.03 -0.02 -0.02 0.06 -0.02 0.05 0.07 0.03 0.02 -0.04 0.04 -0.06 -0.14 -0.04 0.08 -0.10 0.09 0.02 -0.19 -0.00 -0.11 0.09 -0.18 -0.16 -0.18 -0.06 0.03 0.18 -0.01 -0.00 0.00 0.02 0.02 -0.01 0.01 -0.04 -0.02 0.02 0.01 -0.05 0.06 -0.07 -0.06 -0.09 0.17 0.77 -0.00 0.07 0.02 -0.07 -0.08 0.11 0.10 0.16 -0.07 -0.04 0.14 -0.01 -0.00 -0.06 -0.03 0.03 -0.03 -0.11 0.00 -0.07 0.02 -0.12 -0.08 0.10 0.00 0.13 -0.12 -0.08 0.02 0.03 0.02 0.04 -0.04 0.21 -0.18 -0.15 0.23 -0.20 -0.14 -0.02 0.04 -0.04 0.19 -0.11 -0.18 -0.14 -0.07 0.12 -0.21 -0.04 0.23 0.00 0.09 -0.13 -0.13 0.16 -0.12 0.01 -0.12 0.12 -0.09 -0.15 -0.02 -0.02 -0.05 0.21 0.03 0.03 0.02 0.14 0.15 -0.02 0.11 -0.13 -0.03 -0.01 -0.01 -0.02 -0.05 0.05 -0.07 -0.13 -0.03 0.31 -0.01 0.01 -0.00 0.02 -0.01 0.01 0.00 0.02 0.02 -0.00 0.01 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.26 -0.30 -0.06 -0.00 0.02 0.01 -0.01 -0.00 0.01 0.04 -0.02 -0.05 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 -0.01 0.03 0.03 -0.02 0.03 0.01 -0.00 0.00 0.05 0.30 0.33 -0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.00 -0.00 0.01 0.04 0.03 -0.00 0.02 -0.05 -0.06 0.00 -0.03 -0.03 -0.31 -0.38 0.16 -0.24 0.47 0.15 0.01 0.00 -0.01 -0.04 0.08 -0.01 -0.09 -0.05 0.15 0.02 0.01 -0.01 -0.12 0.07 -0.03 0.00 -0.03 -0.13 0.01 0.00 0.08 0.15 0.00 0.08 0.15 -0.01 0.04 0.17 -0.05 0.05 0.03 -0.00 -0.04 0.00 0.05 0.04 -0.05 -0.01 -0.02 -0.08 -0.00 0.02 0.02 -0.05 -0.01 -0.06 0.11 -0.02 -0.20 -0.04 0.08 -0.02 -0.04 -0.05 -0.01 0.01 0.03 0.07 -0.05 -0.12 -0.05 0.02 0.03 0.52 -0.23 -0.26 0.02 0.01 -0.01 -0.10 -0.08 -0.04 -0.04 0.13 0.08 0.01 -0.01 -0.02 -0.11 -0.19 0.23 -0.10 0.25 0.11 -0.00 -0.00 0.03 0.10 -0.17 0.01 0.19 0.13 -0.22 -0.01 -0.00 0.00 0.03 -0.03 0.01 0.01 0.02 0.04 -0.01 0.00 -0.01 -0.04 -0.01 -0.04 0.03 0.02 -0.01 -0.05 -0.07 -0.07 -0.00 -0.05 0.07 -0.03 0.09 0.06 0.04 0.00 -0.01 0.04 -0.05 -0.05 0.01 0.01 -0.00 -0.05 0.14 -0.04 -0.13 -0.06 0.21 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.08 0.13 -0.06 0.03 0.03 0.69 -0.31 -0.36 -0.01 -0.01 -0.01 0.07 0.05 0.03 0.03 -0.08 -0.07 -0.01 0.01 0.01 0.08 0.12 -0.13 0.07 -0.16 -0.08 0.00 0.01 -0.00 -0.07 0.13 0.01 -0.09 -0.11 -0.06 -0.01 0.01 -0.01 -0.01 0.06 -0.03 -0.04 -0.03 -0.04 0.01 -0.05 0.01 0.05 0.04 0.08 0.04 0.06 0.06 0.06 0.01 0.09 -0.01 -0.06 0.08 -0.00 0.02 0.01 -0.05 -0.01 0.01 0.15 -0.01 -0.16 0.02 -0.03 -0.02 0.00 -0.01 -0.01 0.01 -0.02 0.02 0.00 -0.04 -0.03 -0.00 -0.01 0.00 -0.00 0.07 0.10 0.01 0.00 -0.01 -0.09 0.05 0.02 -0.01 -0.01 0.01 0.27 0.16 0.19 0.10 -0.25 -0.25 -0.01 0.01 0.01 0.06 0.11 -0.11 0.05 -0.13 -0.06 0.04 0.03 -0.00 -0.21 0.44 -0.08 -0.37 -0.38 0.11 -0.00 0.02 0.01 0.03 0.06 -0.00 -0.04 -0.02 -0.02 0.03 -0.06 -0.04 -0.04 0.07 0.07 -0.02 0.12 0.07 -0.07 0.03 0.01 0.11 -0.27 0.14 0.03 -0.01 -0.01 0.00 0.01 0.00 -0.11 -0.00 0.09 0.03 -0.05 -0.04 0.03 -0.05 -0.04 0.01 0.01 -0.02 0.04 -0.09 -0.02 0.01 -0.03 -0.01 -0.04 0.33 0.46 0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.01 -0.00 0.01 -0.13 -0.08 -0.10 -0.05 0.13 0.03 -0.04 0.02 0.02 0.04 0.15 -0.26 0.04 -0.19 -0.13 -0.01 -0.01 -0.00 0.16 -0.31 0.05 0.26 0.29 0.02 0.00 -0.02 0.01 -0.10 -0.04 -0.02 0.06 0.01 -0.02 -0.03 0.05 0.08 0.10 -0.09 -0.07 0.09 -0.16 -0.11 0.14 -0.05 0.00 0.16 -0.29 0.12 0.02 0.00 0.01 -0.02 -0.01 -0.00 0.02 0.05 0.02 -0.04 0.11 0.04 -0.04 0.06 0.11 -0.05 0.02 -0.07 -0.01 -0.06 0.08 0.05 -0.02 -0.06 -0.02 0.40 0.51 -0.00 -0.02 0.00 -0.21 0.09 0.05 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 -0.03 -0.02 0.01 0.02 0.11 0.20 -0.25 0.09 -0.27 -0.16 -0.01 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.03 -0.00 0.01 -0.00 -0.03 0.02 0.02 0.02 -0.06 -0.20 -0.30 -0.19 -0.02 -0.02 0.01 0.09 0.19 0.10 -0.00 -0.00 0.00 -0.02 0.14 -0.14 -0.02 0.08 -0.27 0.08 -0.02 0.07 0.01 -0.00 -0.00 -0.12 -0.00 0.12 -0.01 0.02 -0.01 0.23 -0.18 0.43 0.00 0.02 -0.01 -0.15 -0.11 -0.02 -0.04 0.12 0.42 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 -0.01 -0.00 0.03 -0.00 0.01 -0.04 0.15 -0.19 -0.11 -0.17 -0.06 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.03 -0.01 -0.04 0.01 0.05 -0.29 0.28 0.07 -0.02 -0.02 0.01 -0.01 0.00 0.05 0.13 0.08 0.02 -0.01 0.02 -0.07 -0.01 0.24 -0.06 0.04 -0.14 -0.25 0.10 -0.23 -0.04 0.01 0.00 0.56 0.20 -0.36 0.00 0.00 -0.00 0.01 -0.00 -0.02 -0.01 0.00 -0.01 -0.08 -0.07 0.03 -0.04 0.08 0.09 0.00 0.01 0.00 -0.05 -0.01 -0.19 -0.01 -0.00 -0.04 0.01 -0.00 0.00 -0.01 0.05 -0.11 -0.05 -0.07 -0.01 0.01 0.02 0.03 0.01 0.02 0.03 -0.02 -0.02 -0.02 0.03 -0.00 -0.02 -0.01 -0.02 -0.01 -0.03 -0.03 -0.05 -0.01 -0.03 -0.01 -0.01 0.07 -0.06 0.29 0.18 0.11 0.00 -0.01 -0.00 0.11 0.04 -0.06 -0.02 0.02 -0.01 0.03 -0.14 0.09 -0.09 -0.03 0.05 0.01 -0.05 0.02 0.02 -0.00 -0.00 -0.15 -0.04 0.12 -0.00 -0.01 0.03 -0.17 0.14 -0.35 -0.00 -0.02 -0.02 -0.33 -0.29 0.00 -0.18 0.39 0.10 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.00 0.01 0.02 0.03 0.02 0.03 -0.05 0.20 -0.21 -0.12 -0.22 -0.20 0.10 0.05 0.02 -0.11 0.02 0.08 -0.05 -0.13 -0.03 0.17 0.05 0.03 -0.08 0.02 -0.12 -0.07 0.03 -0.05 -0.10 0.09 -0.17 0.06 -0.15 0.07 -0.25 -0.01 -0.01 -0.00 0.02 0.01 -0.03 -0.34 -0.27 0.01 -0.01 0.01 0.03 0.01 -0.04 0.20 -0.12 0.37 -0.01 0.05 -0.01 -0.02 -0.00 -0.00 0.18 0.12 -0.06 0.01 0.01 -0.03 -0.01 -0.01 0.16 -0.01 0.00 -0.01 0.08 0.12 -0.17 0.08 -0.19 0.38 -0.01 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.03 0.01 0.01 0.01 -0.04 0.08 0.12 -0.01 -0.07 -0.13 -0.01 0.07 0.05 0.01 0.04 0.15 -0.12 0.04 -0.06 0.09 -0.06 -0.04 0.04 -0.07 -0.10 0.08 -0.10 -0.17 0.06 -0.11 -0.06 -0.06 0.11 -0.02 0.07 -0.05 -0.03 0.01 -0.02 -0.00 -0.02 0.32 0.31 -0.01 0.02 0.01 -0.05 0.03 0.09 -0.22 0.11 -0.35 -0.02 -0.07 0.00 0.01 0.00 -0.00 -0.07 -0.09 -0.03 -0.01 -0.00 0.01 0.08 -0.05 -0.00 0.00 0.00 0.01 0.21 0.10 0.24 0.06 -0.15 -0.38 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.00 0.02 0.03 -0.01 -0.01 -0.02 0.07 -0.13 -0.06 0.03 0.14 0.28 -0.08 0.05 -0.02 0.09 -0.02 0.04 -0.10 0.12 -0.01 -0.04 -0.11 0.00 0.13 -0.02 -0.04 0.11 -0.07 -0.11 0.18 0.01 0.10 0.01 -0.03 0.02 -0.18 0.06 0.03 -0.02 0.01 -0.01 0.04 -0.31 -0.34 -0.00 -0.00 0.02 -0.02 0.04 0.00 0.13 -0.11 0.36 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.08 0.02 -0.08 0.01 0.01 -0.02 -0.11 0.06 0.07 -0.01 -0.01 -0.01 -0.10 0.01 -0.27 -0.00 -0.02 0.41 0.00 0.00 0.01 -0.05 -0.01 -0.20 0.00 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.01 0.22 0.08 -0.01 -0.25 0.03 0.08 -0.16 -0.02 -0.17 -0.05 -0.10 0.00 0.12 0.04 -0.04 0.13 0.07 0.21 -0.12 0.07 0.28 -0.05 0.08 0.15 -0.11 -0.06 -0.05 0.18 0.17 -0.06 -0.04 -0.03 -0.02 0.01 -0.08 0.15 0.20 0.02 -0.05 -0.03 -0.06 -0.03 0.17 -0.05 0.07 -0.24 -0.12 -0.16 -0.13 -0.00 0.00 0.01 0.05 0.10 0.08 -0.00 0.00 0.01 0.05 -0.02 -0.04 0.01 0.01 0.00 -0.14 -0.16 0.11 -0.08 0.20 -0.02 -0.02 0.01 -0.03 0.15 0.07 0.48 0.02 -0.06 0.01 0.03 -0.00 -0.00 -0.00 0.05 -0.05 -0.04 -0.04 0.10 -0.01 -0.01 0.02 0.02 0.03 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.04 0.02 0.00 -0.04 0.00 -0.01 -0.04 0.02 -0.07 -0.05 0.20 -0.06 0.01 0.00 0.01 0.00 0.00 0.05 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.02 0.11 0.01 -0.01 0.04 -0.09 -0.01 -0.08 0.01 -0.02 -0.02 0.08 0.13 0.09 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 -0.00 0.02 0.05 -0.09 0.03 -0.07 0.11 -0.03 0.01 -0.04 0.29 0.15 0.84 0.06 -0.12 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.04 -0.00 -0.01 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.02 -0.01 -0.03 -0.04 -0.01 0.01 0.06 0.04 0.01 -0.03 0.03 0.13 -0.25 -0.20 -0.01 0.02 0.01 0.02 -0.24 -0.24 0.00 -0.00 0.01 -0.00 0.06 -0.06 0.26 -0.05 0.17 0.00 0.06 0.00 -0.00 -0.00 -0.00 0.06 0.03 -0.04 -0.03 0.02 -0.02 0.09 -0.09 0.25 0.03 -0.00 0.01 -0.12 -0.25 0.43 -0.13 0.32 -0.40 -0.00 0.00 -0.00 0.03 0.02 0.07 0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.00 -0.02 0.08 0.02 0.04 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.04 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.00 -0.00 0.07 -0.01 -0.01 0.01 0.02 -0.01 -0.32 -0.02 0.27 -0.00 0.00 -0.00 0.02 -0.08 0.06 0.08 0.05 -0.13 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.01 -0.00 0.01 0.04 -0.02 -0.05 -0.00 -0.01 -0.01 -0.06 -0.06 0.03 -0.05 0.09 0.15 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.03 -0.00 -0.05 -0.21 0.20 0.78 -0.11 -0.10 0.11 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.02 -0.02 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 0.09 0.06 -0.03 -0.02 -0.07 -0.05 -0.17 0.19 0.13 0.01 -0.10 -0.09 0.00 0.00 0.00 0.03 -0.07 -0.09 0.02 0.02 -0.03 -0.17 -0.05 0.59 -0.03 -0.04 0.13 -0.29 -0.33 -0.27 0.03 0.00 -0.00 -0.24 -0.09 0.16 0.00 0.01 -0.02 0.04 -0.03 0.13 -0.00 0.00 -0.01 0.04 0.00 0.11 0.02 -0.06 0.10 0.02 -0.01 -0.00 -0.09 -0.09 -0.14 -0.03 0.10 0.08 -0.01 0.00 -0.00 0.01 -0.03 0.02 0.02 0.04 0.01 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.07 0.05 -0.04 -0.05 0.05 0.02 0.00 0.02 0.00 -0.02 -0.24 -0.09 0.13 -0.01 -0.00 0.00 0.06 -0.07 -0.08 -0.16 -0.07 0.23 0.07 0.04 0.06 -0.00 0.00 0.00 0.03 0.02 -0.01 0.01 0.00 0.01 -0.07 0.06 -0.06 -0.01 0.00 -0.06 0.12 -0.12 0.65 0.06 -0.14 0.45 -0.00 0.00 0.00 0.02 0.02 0.03 0.00 -0.02 -0.02 -0.00 0.01 -0.01 0.06 -0.06 -0.21 -0.01 0.06 0.18 -0.00 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 -0.01 -0.25 -0.11 -0.11 0.05 0.31 0.25 0.02 0.00 -0.03 0.05 0.00 -0.00 -0.02 0.00 0.01 0.01 -0.05 -0.07 -0.01 0.01 -0.00 0.17 -0.45 0.18 0.47 0.08 -0.28 0.01 0.05 0.01 0.00 -0.00 -0.00 -0.02 -0.00 0.02 -0.02 0.01 0.01 0.23 -0.10 -0.15 -0.01 0.00 -0.01 0.07 0.06 0.03 0.05 -0.12 0.12 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.05 -0.16 0.02 0.03 0.01 0.03 0.05 0.03 -0.01 -0.16 -0.24 -0.20 0.18 -0.02 0.26 0.11 0.04 -0.08 -0.17 0.21 -0.09 -0.24 0.10 -0.11 -0.23 0.17 0.02 0.02 -0.05 0.06 -0.07 -0.07 0.02 -0.01 0.01 0.34 0.11 -0.19 -0.01 0.02 -0.00 0.02 -0.17 0.18 -0.18 -0.01 0.05 -0.07 0.09 -0.08 0.01 -0.00 -0.00 -0.05 -0.01 0.05 -0.00 0.01 -0.00 0.03 -0.01 0.05 -0.00 0.00 -0.02 0.04 -0.04 0.22 0.02 -0.03 0.14 -0.00 0.00 0.00 -0.02 -0.01 -0.03 -0.02 0.02 0.00 -0.01 -0.00 -0.02 -0.01 -0.06 0.32 0.08 0.10 -0.03 0.01 0.00 -0.02 -0.00 0.01 0.02 0.03 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.03 -0.03 0.03 0.07 -0.01 0.03 -0.09 0.13 0.08 -0.04 -0.10 0.11 -0.02 -0.01 -0.01 -0.02 0.03 0.63 0.25 -0.32 -0.01 -0.00 -0.00 0.03 -0.04 -0.04 -0.16 0.04 -0.13 0.06 -0.03 0.06 -0.01 0.00 0.01 0.03 0.00 -0.03 0.00 0.00 0.01 -0.01 0.02 -0.09 -0.01 0.00 -0.02 0.06 -0.03 0.24 0.02 -0.07 0.18 -0.00 0.00 0.00 0.02 0.02 0.02 0.00 -0.03 -0.02 -0.03 -0.01 -0.02 -0.03 -0.09 0.40 0.11 0.13 -0.07 -0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.02 -0.01 0.14 0.02 0.14 0.01 0.07 0.15 -0.19 0.08 0.25 0.06 0.14 0.11 -0.02 0.01 0.01 -0.00 -0.04 -0.05 0.02 -0.02 0.01 -0.21 0.55 -0.19 0.43 0.07 -0.24 -0.04 -0.05 -0.05 0.01 -0.01 -0.01 -0.06 0.00 0.06 -0.00 -0.03 0.02 -0.09 0.06 -0.23 -0.00 -0.00 -0.02 0.03 -0.03 0.17 0.02 -0.04 0.15 0.01 -0.00 -0.01 -0.05 -0.06 -0.04 -0.02 0.07 0.05 -0.00 0.00 -0.00 0.02 -0.03 -0.01 0.02 0.03 0.02 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.14 -0.04 -0.09 0.02 0.03 0.04 -0.45 0.11 0.67 -0.05 -0.02 -0.01 0.01 -0.01 -0.01 0.06 0.06 0.00 -0.01 0.01 0.01 0.19 -0.21 -0.21 -0.20 -0.03 0.07 0.16 0.02 0.16 0.00 -0.01 -0.04 0.02 0.06 0.03 0.00 0.01 -0.00 0.02 -0.01 0.05 0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.02 -0.02 0.02 -0.01 -0.01 -0.09 -0.11 -0.07 -0.03 0.13 0.10 -0.00 -0.00 -0.00 -0.01 -0.00 0.05 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.03 -0.17 -0.12 0.16 0.06 0.22 0.16 -0.02 0.08 -0.03 -0.13 0.05 0.04 0.01 -0.01 -0.01 0.06 0.07 0.01 0.01 -0.04 0.02 -0.04 0.05 -0.00 -0.19 -0.03 0.07 -0.29 0.70 -0.33 0.03 -0.02 -0.01 -0.19 -0.02 0.19 0.01 -0.00 -0.00 -0.02 0.01 0.03 0.01 -0.00 -0.00 -0.00 -0.02 0.04 -0.01 0.03 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.04 0.00 0.01 -0.00 -0.07 -0.05 0.70 0.01 -0.07 -0.18 0.00 0.01 -0.04 -0.01 -0.00 -0.04 0.06 0.20 -0.14 0.12 -0.02 -0.35 -0.05 0.02 -0.34 -0.04 0.02 0.05 0.19 -0.08 -0.08 -0.03 -0.00 0.02 0.04 -0.02 -0.07 0.01 -0.07 0.02 0.02 -0.05 -0.09 0.04 0.01 -0.06 0.02 0.05 -0.02 0.01 -0.00 -0.01 0.08 -0.00 -0.10 -0.01 -0.00 0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.05 0.05 0.00 0.02 -0.02 -0.03 -0.00 -0.00 -0.01 0.02 0.00 0.09 -0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.02 0.01 0.13 0.00 0.01 0.00 -0.03 -0.05 0.02 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 0.00 -0.02 0.02 -0.01 -0.17 -0.07 -0.20 0.10 0.34 0.50 0.06 -0.04 -0.07 -0.42 0.19 0.15 0.01 -0.01 -0.02 -0.01 0.07 0.07 0.02 0.00 -0.00 -0.09 0.15 0.08 -0.18 -0.04 0.09 0.04 -0.38 0.05 -0.01 0.01 0.01 0.06 0.00 -0.07 0.01 -0.01 -0.01 -0.02 -0.00 0.07 0.02 -0.00 -0.01 -0.04 -0.09 0.11 -0.04 0.11 -0.10 -0.00 0.00 0.00 0.01 0.02 0.02 0.01 -0.03 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.03 -0.01 -0.01 0.01 -0.11 0.25 0.01 0.01 -0.03 -0.03 0.06 -0.08 0.00 0.01 -0.02 -0.00 -0.02 -0.04 0.01 -0.09 -0.03 -0.20 0.11 0.10 0.49 0.03 -0.00 -0.05 0.53 -0.27 -0.22 0.02 0.00 -0.02 -0.10 -0.05 0.06 0.01 -0.00 0.01 -0.07 0.17 -0.05 -0.21 -0.04 0.14 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.01 -0.04 -0.02 0.01 0.00 -0.05 0.02 0.02 -0.02 0.01 0.02 0.04 0.11 -0.20 0.03 -0.10 0.03 -0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.02 0.22 0.02 0.00 -0.03 -0.03 0.04 -0.05 0.00 -0.03 -0.03 -0.01 -0.00 -0.03 0.03 0.08 0.05 -0.11 -0.03 -0.29 -0.21 0.01 -0.01 -0.01 -0.64 0.31 0.25 -0.01 0.01 0.01 0.05 0.05 -0.01 -0.01 0.01 0.01 0.07 -0.16 0.04 0.19 0.04 -0.12 -0.06 0.10 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.05 -0.03 0.02 0.02 -0.01 -0.01 -0.05 -0.14 0.21 -0.04 0.15 -0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.04 0.02 0.02 0.01 0.47 0.14 0.07 -0.02 -0.02 -0.02 -0.06 0.03 -0.01 -0.16 -0.08 -0.02 -0.02 -0.04 0.03 -0.41 -0.18 -0.15 -0.06 0.48 -0.13 0.00 -0.03 0.02 0.13 -0.05 -0.05 0.01 -0.02 0.00 0.10 0.05 -0.02 0.03 0.01 0.00 -0.11 0.26 -0.02 -0.16 -0.01 0.03 0.04 -0.25 0.04 -0.00 0.01 0.00 0.02 -0.02 -0.05 -0.00 -0.00 0.00 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.02 0.05 -0.06 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 -0.01 -0.02 -0.06 -0.03 0.04 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.04 -0.04 -0.01 0.07 0.02 0.05 -0.00 -0.01 -0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.05 0.40 0.20 0.63 0.11 -0.11 0.50 -0.02 -0.02 0.04 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.10 -0.02 0.06 -0.02 0.01 -0.02 0.10 -0.24 0.05 -0.02 -0.02 0.06 0.07 -0.02 0.08 -0.00 0.00 -0.00 0.02 -0.00 -0.03 0.00 0.00 -0.00 0.03 -0.02 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.04 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 -0.08 0.05 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 0.02 -0.02 -0.01 -0.13 -0.22 0.63 -0.06 0.51 -0.41 0.00 -0.01 -0.00 -0.02 0.01 0.01 0.01 -0.01 0.01 0.11 0.03 -0.05 0.00 0.01 -0.02 -0.04 0.01 0.09 -0.09 0.01 -0.02 0.12 -0.18 0.09 -0.00 0.00 0.00 0.04 0.00 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.02 0.03 0.04 -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 0.02 0.03 -0.02 -0.00 0.00 0.01 0.01 -0.01 0.01 0.09 0.11 0.05 -0.01 -0.00 -0.01 0.03 0.10 0.06 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.09 -0.04 0.09 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.03 -0.03 0.11 -0.00 -0.01 -0.00 0.09 0.06 0.01 -0.04 0.09 0.03 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.02 -0.00 -0.00 -0.06 0.01 -0.36 0.60 -0.14 0.42 0.46 0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.11 -0.07 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.02 0.00 -0.00 0.01 0.01 0.01 0.02 -0.00 -0.01 0.00 0.10 0.10 0.03 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.07 0.00 0.49 0.52 -0.15 -0.32 0.56 0.06 -0.00 -0.00 0.00 -0.01 0.02 -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 0.01 0.00 -0.02 -0.05 -0.02 -0.00 -0.04 -0.01 -0.01 0.00 0.02 0.40 0.55 0.26 -0.01 -0.00 -0.01 0.04 0.11 0.06 -0.00 -0.01 -0.01 -0.09 0.04 0.13 0.09 -0.04 0.08 0.14 0.11 0.11 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 -0.02 -0.04 0.12 -0.16 0.50 -0.01 -0.01 -0.01 0.06 0.06 0.00 -0.02 0.04 0.06 0.00 0.00 -0.00 -0.02 -0.02 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 0.09 -0.15 0.03 -0.10 -0.10 -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 0.01 -0.01 -0.00 0.01 0.06 0.04 -0.03 0.08 -0.05 0.03 -0.02 -0.02 0.06 -0.02 -0.02 -0.03 -0.02 -0.04 0.14 0.46 0.26 0.00 0.02 0.03 0.17 -0.08 -0.30 0.33 -0.16 0.40 -0.28 -0.22 -0.22 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 0.02 0.00 -0.14 -0.11 -0.03 0.08 -0.17 -0.03 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.04 -0.07 0.05 -0.05 -0.06 -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 0.00 -0.04 -0.05 0.00 -0.05 0.01 -0.15 0.31 -0.15 -0.08 -0.10 -0.06 -0.01 -0.01 -0.02 0.04 0.17 0.11 -0.00 -0.02 -0.03 -0.19 0.10 0.33 0.15 -0.06 0.16 0.30 0.23 0.24 -0.01 -0.04 0.00 0.23 0.26 0.07 0.01 0.00 0.01 -0.03 0.03 -0.10 0.01 0.03 0.01 -0.27 -0.22 -0.02 0.13 -0.29 -0.08 0.00 0.01 0.00 -0.07 -0.07 0.00 0.04 -0.06 -0.00 0.00 -0.00 -0.00 -0.03 0.05 0.02 0.03 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 0.02 0.04 -0.00 0.02 0.00 -0.19 0.49 -0.31 0.07 0.10 0.05 0.01 0.01 0.01 -0.04 -0.14 -0.08 0.00 0.02 0.02 0.14 -0.08 -0.25 -0.12 0.05 -0.13 -0.23 -0.20 -0.18 -0.01 -0.05 0.01 0.33 0.38 0.13 -0.00 -0.00 -0.01 0.02 -0.03 0.09 -0.00 -0.01 -0.00 0.06 0.05 0.01 -0.03 0.07 0.03 0.00 0.01 0.00 -0.09 -0.09 -0.00 0.05 -0.08 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.01 -0.02 -0.01 -0.05 0.10 -0.05 -0.11 -0.18 -0.09 -0.02 -0.01 -0.02 0.07 0.24 0.14 -0.00 -0.01 -0.01 -0.07 0.03 0.12 0.19 -0.08 0.22 0.11 0.06 0.08 -0.00 -0.01 0.00 0.08 0.09 0.02 0.01 0.01 0.01 -0.03 0.05 -0.14 -0.01 -0.05 -0.00 0.44 0.37 -0.00 -0.23 0.50 0.11 0.00 0.00 0.00 -0.02 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.06 -0.11 0.01 -0.06 -0.05 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 0.60 0.36 -0.30 -0.08 0.59 -0.12 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.05 0.02 -0.02 -0.01 -0.01 0.00 0.02 -0.07 0.03 -0.08 -0.00 -0.01 0.02 0.16 0.04 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 -0.01 -0.01 -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 0.05 -0.06 -0.01 -0.51 0.83 0.08 -0.10 -0.01 0.00 -0.01 0.00 -0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.09 0.06 -0.01 -0.02 -0.01 -0.02 0.05 0.08 -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 0.02 0.00 0.01 -0.01 0.02 0.01 -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 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.01 0.01 -0.06 0.12 0.00 0.96 0.02 -0.23 -0.00 0.00 -0.00 0.01 -0.02 0.02 0.00 -0.00 -0.00 0.04 -0.02 0.03 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.06 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 0.01 0.02 0.01 0.01 0.08 -0.49 0.82 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.05 0.03 0.02 0.01 0.07 0.02 0.15 -0.02 -0.16 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.05 0.04 0.07 0.00 0.00 0.00 0.00 0.04 -0.06 -0.01 -0.05 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.08 -0.01 -0.00 -0.00 0.00 -0.09 -0.06 -0.04 0.02 -0.11 0.18 0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.00 -0.05 0.07 0.03 0.01 0.00 0.03 0.01 -0.65 0.06 0.70 0.00 0.01 0.00 0.01 -0.02 0.02 -0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -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 0.00 -0.00 0.00 0.01 0.00 -0.00 0.73 0.51 0.38 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.11 0.06 0.04 -0.00 -0.05 -0.02 -0.08 0.00 0.09 -0.04 -0.04 -0.02 -0.08 0.05 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.07 0.08 0.02 0.03 0.02 -0.01 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 -0.07 -0.01 0.01 0.08 0.06 0.04 -0.00 0.01 -0.01 -0.01 -0.03 -0.02 0.15 -0.17 0.16 0.03 0.02 0.01 -0.48 -0.26 -0.17 0.02 0.72 0.22 -0.02 0.01 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 -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 -0.01 0.02 0.00 0.04 0.01 -0.01 0.05 0.04 0.03 0.00 -0.04 0.06 0.01 0.00 0.02 -0.20 0.20 -0.21 0.03 0.01 0.01 -0.45 -0.25 -0.16 -0.00 -0.23 -0.07 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.09 0.10 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 0.58 0.35 0.08 -0.11 0.09 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.03 -0.05 -0.00 -0.02 -0.01 0.07 -0.08 0.07 -0.03 -0.02 -0.01 0.48 0.26 0.17 0.01 0.42 0.13 0.02 -0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 0.01 0.01 -0.01 -0.00 -0.14 0.16 0.05 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 -0.00 0.53 0.31 0.07 -0.10 0.08 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.01 0.00 0.00 0.01 -0.06 0.09 -0.02 0.03 -0.01 0.26 -0.25 0.29 0.00 0.00 0.00 -0.07 -0.04 -0.02 -0.02 -0.23 -0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.02 -0.04 -0.01 -0.51 0.57 0.19 0.25 0.08 -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 -0.08 -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 -0.00 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 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 0.41 -0.40 0.46 0.01 0.00 0.00 -0.07 -0.04 -0.03 -0.02 -0.28 -0.10 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.03 0.01 0.27 -0.30 -0.10 -0.30 -0.12 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.25 0.14 0.03 -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 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.08 0.06 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.03 0.04 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.01 0.04 0.02 -0.00 -0.03 0.05 0.00 0.69 -0.64 -0.14 -0.24 -0.11 0.07 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 0.01 -0.00 0.07 -0.07 0.08 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.03 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.03 -0.04 0.04 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.07 -0.00 0.01 0.21 -0.28 -0.09 0.83 0.36 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.12 0.06 0.02 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.07 -0.08 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 0.02 0.04 -0.03 0.04 -0.55 0.62 -0.54 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 0.05 0.02 -0.00 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.06 -0.00 0.46 0.87 0.12 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 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 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 -0.05 0.03 -0.01 0.14 0.11 0.02 0.72 -0.63 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 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 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 -0.02 0.02 0.17 -0.19 -0.03 0.81 0.46 -0.25 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 11.00931 18.99840 18.99840 18.99840 15.99491 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 212.08903 2427.50810 3977.44772 4959.67898 0.99997 -0.00808 -3.7E-4 0.00808 0.99994 -0.00706 4.3E-4 0.00705 0.99998 asymmetric 1 0.03568 0.02178 0.01746 0.74345 0.45374 0.36388 568278.2 45.61 66.09 82.64 101.14 116.21 127.85 137.56 157.43 166.63 202.89 221.18 225.00 243.77 250.93 283.65 301.32 312.89 321.01 354.67 387.54 408.66 425.22 431.70 469.18 523.04 529.14 541.60 569.70 593.02 645.32 670.67 700.69 721.12 729.24 736.03 745.75 802.15 860.93 927.49 968.85 994.91 1008.36 1064.56 1120.60 1171.81 1222.53 1330.30 1376.88 1419.36 1463.44 1473.79 1570.71 1792.00 1960.02 2337.97 2345.13 2360.95 2418.15 2426.55 2442.97 2468.54 2628.46 3065.39 4211.02 4705.26 4767.75 5137.21 5190.81 5221.91 5238.12 5285.67 5334.18 5351.35 5403.16 5506.12 5577.47 5587.18 5610.25 0.216446 0.238912 0.239857 0.166271 -936.296838 -936.274371 -936.273427 -936.347013 149.920 78.154 154.875 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.238 148.142 72.192 80.678 1 0.594 1.983 5.720 2 0.595 1.979 4.985 3 0.596 1.975 4.543 4 0.598 1.968 4.145 5 0.600 1.962 3.872 6 0.602 1.957 3.685 7 0.603 1.952 3.542 8 0.606 1.942 3.279 9 0.608 1.936 3.169 10 0.615 1.912 2.790 11 0.619 1.899 2.626 12 0.620 1.896 2.593 13 0.625 1.880 2.442 14 0.627 1.874 2.388 15 0.637 1.844 2.160 16 0.642 1.826 2.049 17 0.646 1.814 1.980 18 0.649 1.806 1.934 19 0.661 1.769 1.755 20 0.674 1.730 1.600 21 0.682 1.703 1.509 22 0.690 1.682 1.442 23 0.693 1.674 1.417 24 0.710 1.623 1.279 25 0.737 1.547 1.107 26 0.740 1.539 1.089 27 0.747 1.520 1.053 28 0.763 1.479 0.978 29 0.776 1.444 0.919 30 0.808 1.364 0.800 31 0.823 1.325 0.748 32 0.843 1.279 0.691 33 0.857 1.247 0.655 34 0.862 1.235 0.641 35 0.867 1.224 0.630 36 0.873 1.209 0.614 37 0.913 1.123 0.529 38 0.956 1.035 0.452 0.331772e-76 -76.479160 -176.099775 0.119915e+24 23.078872 53.141067 0.110320e-90 -90.957347 -209.437030 1 0.653049e+01 0.814946 1.876481 2 0.450198e+01 0.653404 1.504518 3 0.359647e+01 0.555876 1.279953 4 0.293393e+01 0.467449 1.076342 5 0.254953e+01 0.406460 0.935909 6 0.231428e+01 0.364415 0.839097 7 0.214837e+01 0.332109 0.764710 8 0.187203e+01 0.272314 0.627026 9 0.176626e+01 0.247055 0.568866 10 0.144156e+01 0.158834 0.365729 11 0.131758e+01 0.119777 0.275798 12 0.129419e+01 0.111997 0.257882 13 0.118967e+01 0.075426 0.173674 14 0.115384e+01 0.062147 0.143099 15 0.101249e+01 0.005389 0.012408 16 0.948607e+00 -0.022914 -0.052760 17 0.910524e+00 -0.040708 -0.093735 18 0.885411e+00 -0.052855 -0.121703 19 0.793044e+00 -0.100703 -0.231877 20 0.717726e+00 -0.144042 -0.331668 21 0.675458e+00 -0.170402 -0.392365 22 0.645089e+00 -0.190381 -0.438368 23 0.633812e+00 -0.198039 -0.456003 24 0.574341e+00 -0.240830 -0.554532 25 0.503008e+00 -0.298425 -0.687150 26 0.495785e+00 -0.304706 -0.701612 27 0.481513e+00 -0.317392 -0.730823 28 0.451459e+00 -0.345382 -0.795271 29 0.428546e+00 -0.368003 -0.847358 30 0.382800e+00 -0.417028 -0.960242 31 0.363030e+00 -0.440057 -1.013269 32 0.341353e+00 -0.466797 -1.074839 33 0.327566e+00 -0.484701 -1.116065 34 0.322292e+00 -0.491751 -1.132298 35 0.317963e+00 -0.497623 -1.145820 36 0.311895e+00 -0.505992 -1.165089 37 0.279444e+00 -0.553705 -1.274952 38 0.249958e+00 -0.602133 -1.386463 0.398737e+09 8.600686 19.803811 1 0.704960e+01 0.848164 1.952971 2 0.502966e+01 0.701539 1.615353 3 0.413106e+01 0.616062 1.418534 4 0.347623e+01 0.541108 1.245947 5 0.309809e+01 0.491095 1.130787 6 0.286767e+01 0.457530 1.053501 7 0.270579e+01 0.432294 0.995393 8 0.243766e+01 0.386972 0.891037 9 0.233567e+01 0.368412 0.848299 10 0.202581e+01 0.306600 0.705972 11 0.190926e+01 0.280866 0.646717 12 0.188741e+01 0.275867 0.635208 13 0.179047e+01 0.252967 0.582477 14 0.175752e+01 0.244900 0.563904 15 0.162922e+01 0.211978 0.488098 16 0.157231e+01 0.196539 0.452548 17 0.153878e+01 0.187175 0.430987 18 0.151683e+01 0.180938 0.416626 19 0.143751e+01 0.157610 0.362910 20 0.137472e+01 0.138213 0.318248 21 0.134038e+01 0.127229 0.292955 22 0.131617e+01 0.119313 0.274729 23 0.130729e+01 0.116372 0.267957 24 0.126149e+01 0.100884 0.232294 25 0.120924e+01 0.082511 0.189989 26 0.120413e+01 0.080674 0.185760 27 0.119416e+01 0.077062 0.177441 28 0.117366e+01 0.069542 0.160125 29 0.115852e+01 0.063904 0.147145 30 0.112971e+01 0.052967 0.121962 31 0.111789e+01 0.048400 0.111445 32 0.110541e+01 0.043524 0.100217 33 0.109775e+01 0.040502 0.093258 34 0.109487e+01 0.039363 0.090637 35 0.109254e+01 0.038436 0.088503 36 0.108930e+01 0.037149 0.085538 37 0.107279e+01 0.030515 0.070263 38 0.105900e+01 0.024895 0.057323 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.247717e+07 6.393955 14.722625 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4129 -0.6144 1.8175 3.9152 -55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405 14.5738 0.0398 -14.6136 4.9605 0.4368 -3.2405 -5.1548 14.7835 8.5642 54.2289 -56.5672 23.3859 -8.0479 -14.0574 5.0989 -6.3132 -1484.8089 -935.2097 -562.9227 73.4984 9.2705 74.0797 -17.3392 -2.6923 -11.9649 -385.5666 -493.2796 -281.5643 -52.9539 23.8219 -1.6697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5132836 3.352E-9 2.022E-5 0.2164457 0.2389124 -936.2743712 -936.273427 -936.3470129 10.0894639,-0.8914608,-9.198003,-1.9729212,-5.0789205,3.7350424 C01 [X(B1F3H16O8)] -1.4570723 -0.2927045 -0.4049448 2.0400279 -0.0358788 -0.1028686 -0.0736684 1.8868458 0.0536339 -0.1337308 0.1147777 1.738192 -0.6787655 0.0954551 -0.0787792 0.0917016 -0.7165345 0.2408345 -0.0851254 0.2479533 -0.7970682 -0.9645604 -0.3191529 0.0444695 -0.3096142 -0.8300855 0.002908 0.0326102 -0.0245197 -0.4320306 -1.2218848 0.1570479 0.1437368 0.169428 -0.5693815 -0.0214139 0.13315 -0.0338815 -0.4482891 -0.9733323 -0.084213 0.2304305 -0.1132557 -1.2535191 -0.1598988 0.2895037 -0.2164766 -0.9001573 0.3410159 0.2540147 0.0125868 0.3101472 1.4537393 -0.0782672 -0.0068251 -0.1130418 0.2577475 1.0850217 -0.0822708 -0.3633479 -0.0700581 0.2605618 -0.0016303 -0.3447017 0.0012464 0.4538947 0.574471 -0.1973827 0.0187143 -0.1910299 0.4492111 -0.0713971 0.0526972 -0.0907291 0.2854668 0.2702778 0.0832025 0.0495542 0.0909985 0.5728023 0.3324941 0.0564808 0.3503022 0.6248375 -0.8932826 -0.0413344 0.2043463 0.0009029 -0.7380501 -0.0412395 0.1912048 -0.041054 -0.7019001 0.3241931 0.1020715 0.0285428 0.124623 0.4016242 0.1347385 0.0341978 0.1210176 0.4288925 -0.8429204 -0.0777332 0.1932432 -0.1341413 -1.0692236 -0.0179765 0.2410286 -0.0281895 -0.7295045 0.6693475 -0.0491446 -0.0091009 -0.0490043 0.3118521 0.0420772 -0.0182527 0.0530074 0.2420756 0.2580078 0.0165922 -0.0514196 -0.0023076 0.5652706 -0.1172191 -0.0462121 -0.0947836 0.3669359 0.5068257 0.0293281 -0.3180741 0.0105137 0.2893821 0.054939 -0.3782069 0.0417893 0.7387922 -0.8305355 0.0866556 0.1481802 0.1043072 -0.563846 0.0722295 0.1942973 0.1113978 -0.815828 0.3313553 0.0519073 -0.0376451 0.0222549 0.2671689 -0.0894618 -0.0510186 -0.0735178 0.3296111 -0.7165192 -0.1037219 0.0260018 -0.0927513 -0.8162385 -0.1164364 0.0437095 -0.1685971 -0.7747041 0.2604737 0.0526768 -0.0262338 0.0288187 0.2740408 0.0048633 -0.0595536 0.0506438 0.2881505 -0.683223 -0.0738165 -0.0564975 -0.0703571 -0.705426 -0.095619 -0.0564036 -0.0930686 -0.7881376 0.3387801 0.1094119 -0.0035921 0.074027 0.452858 -0.1051305 -0.0035441 -0.1219581 0.341194 0.5042613 -0.0837007 0.0386203 -0.0512496 0.2639252 -0.0295736 0.0233808 -0.0128714 0.3323028 -0.8283843 0.0234036 -0.036715 -0.0144312 -0.5545697 0.0935649 -0.067454 0.0995009 -0.6034491 0.5858282 0.1026484 -0.0617323 0.1475171 0.2803369 -0.0492448 -0.053656 -0.0534084 0.3206232 0.3084838 0.0261855 0.0351201 0.0831075 0.2177186 -0.0378792 0.0440381 -0.0246345 0.3149516 -0.7718383 -0.0803629 -0.014948 -0.0254749 -0.5893951 0.0283328 -0.0189963 0.0305642 -0.698071 0.6835771 0.0209798 -0.0131467 -0.0217338 0.2442626 -0.0075277 -0.0036682 -0.0063355 0.2990777 0.3232984 0.0171316 0.000554 -0.0392699 0.2146692 -0.0207007 -0.0089497 -0.0251332 0.3263942 90.9416358|1.1987585|84.9261191|-4.7011643|0.8495347|75.0876206 -0.000015589 0.000068234 -0.000002315 0.000001507 -0.000036539 0.000007193 -0.000000693 -0.000006016 -0.000006295 0.000029458 0.000007796 0.000001044 -0.000014288 -0.000034926 0.000034071 0.000004695 0.000017238 -0.000009707 0.000029927 0.000009870 -0.000015575 -0.000025104 0.000024132 -0.000017772 -0.000008843 -0.000023039 -0.000022386 -0.000040471 0.000001078 0.000024892 0.000010066 0.000000861 0.000004282 0.000001782 -0.000060810 -0.000014220 0.000021493 0.000011024 -0.000016678 0.000029353 -0.000017329 -0.000011631 -0.000022941 0.000036143 0.000010742 0.000026477 -0.000007516 0.000010226 -0.000000359 0.000003726 0.000015790 -0.000025978 0.000021636 -0.000008028 0.000016981 -0.000008268 0.000012480 0.000002827 0.000013551 -0.000000618 0.000011225 -0.000008396 0.000025115 -0.000009550 0.000006821 0.000007056 -0.000018790 -0.000047872 -0.000023879 0.000009718 0.000004723 0.000003745 0.000000062 0.000016206 0.000014453 -0.000012736 -0.000012395 0.000013691 -0.000003260 0.000011124 -0.000034502 0.000003031 0.000008943 -0.000001173 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.5652842835 28 28 28 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) -0.0310695371 0.000000 1.425013 0.000000 1.405472 2.308605 0.000000 1.389252 2.297230 2.315016 0.000000 1.495534 2.382020 2.343467 2.352612 0.000000 2.178560 2.542340 3.265365 2.881408 1.063647 0.000000 2.128800 2.892588 2.447106 3.211853 1.013153 1.654438 0.000000 3.726266 3.235316 5.095215 3.429659 3.930135 3.338043 4.815765 0.000000 4.096196 3.479259 4.490816 5.352893 3.655651 3.315592 3.275063 5.256835 0.000000 3.516414 4.001647 3.406875 4.729954 2.589481 2.948607 1.589820 6.149297 2.969632 0.000000 3.603378 3.993529 3.166561 4.898498 3.056352 3.558192 2.108726 6.554017 3.055573 0.972282 0.000000 3.408556 3.288320 4.564512 3.999076 2.479452 1.420620 2.869566 3.084609 3.197200 3.750731 4.426695 0.000000 3.772916 3.471099 4.752712 4.612162 2.859049 1.931182 2.949533 3.773041 2.383908 3.432845 4.061542 0.975370 0.000000 3.885099 4.069512 4.001592 5.133650 2.916410 2.938105 2.060302 5.994067 2.221354 0.975308 1.555420 3.374912 2.839464 0.000000 3.465952 3.059781 4.746521 3.881131 2.931622 1.947475 3.506062 2.215856 3.524287 4.513582 5.073659 0.991349 1.591436 4.146099 0.000000 3.741139 2.974688 5.064477 3.800182 3.868383 3.164627 4.621845 0.978544 4.493050 5.785353 6.160712 2.683166 3.168880 5.502668 1.717182 0.000000 3.209228 2.206992 4.427050 3.398194 3.639896 3.137221 4.351669 1.526969 4.159094 5.493197 5.727423 2.983147 3.332453 5.269318 2.150782 0.965422 0.000000 4.418903 4.008164 4.923536 5.608256 3.645797 3.153304 3.222186 5.357723 0.992854 2.826132 3.191003 2.822649 1.905701 1.919131 3.353548 4.628725 4.488911 0.000000 5.369080 4.874511 5.851560 6.549116 4.595327 4.049897 4.151271 6.033139 1.575431 3.577598 3.899787 3.516949 2.546727 2.614334 3.997066 5.238396 5.157317 0.962124 0.000000 3.694457 2.822489 3.801694 4.966779 3.890325 3.873955 3.627627 5.338681 1.696992 3.556504 3.226598 4.142392 3.591489 3.197435 4.210514 4.634532 3.977743 2.670911 3.211168 0.000000 3.674653 3.088183 3.423841 5.007516 3.919912 4.143137 3.499202 5.955021 2.246452 3.236120 2.671277 4.668556 4.164992 3.084475 4.854114 5.346708 4.652867 3.124772 3.701867 0.972278 0.000000 2.949874 1.903558 3.240105 4.129594 3.387440 3.393750 3.362723 4.529724 2.181621 3.717863 3.480839 3.769704 3.426951 3.492812 3.694099 3.899485 3.157029 3.047012 3.733227 0.969845 1.527770 0.000000 3.737640 3.828889 5.008519 2.805484 4.085906 3.838720 5.094224 1.824276 6.480237 6.631176 7.039064 4.090090 4.950856 6.727582 3.515176 2.762313 2.991876 6.559552 7.351854 6.436956 6.848499 5.555511 0.000000 2.942584 3.269610 4.134588 1.869105 3.440139 3.424121 4.447059 2.283657 6.155627 6.017004 6.363882 4.004617 4.830435 6.225270 3.581479 3.058871 3.042098 6.287055 7.146467 6.000046 6.293606 5.110393 0.970353 0.000000 4.441561 4.531994 5.610718 3.344845 4.938715 4.772046 5.950119 2.549507 7.367773 7.506239 7.872341 5.047638 5.901333 7.642261 4.441337 3.505260 3.685856 7.489895 8.280914 7.211919 7.605181 6.296931 0.961116 1.548756 0.000000 3.637377 3.759786 2.726834 4.908911 3.884107 4.532350 3.261617 6.872201 3.683908 2.834899 1.939222 5.489860 5.167792 3.247569 5.859182 6.481123 5.797746 4.273198 4.954385 2.862109 1.948249 3.058534 7.319303 6.569209 8.029560 0.000000 2.888610 3.205508 1.807471 4.064650 3.370764 4.151421 2.930192 6.341836 4.006390 2.981636 2.265111 5.263819 5.112273 3.528235 5.568770 6.068152 5.365861 4.574839 5.369713 3.125747 2.358984 3.011192 6.603535 5.800480 7.264116 0.974828 0.000000 4.432630 4.585750 3.344762 5.621374 4.764280 5.467173 4.133658 7.756515 4.532153 3.607040 2.657946 6.450328 6.120799 4.063417 6.815125 7.382639 6.661470 5.135592 5.748689 3.616909 2.653584 3.865726 8.135851 7.350165 8.801960 0.962201 1.558619 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4688,-1.2541,-.1098;-.477,-.4918,1.0941;.5406,-2.2292,-.0352;-1.7219,-1.8208,-.3064;-.149,-.3549,-1.2612;-.5096,.6426,-1.1808;.8384,-.2713,-1.4726;-3.2646,1.0891,.6502;1.9137,1.9938,.6344;2.3596,.1539,-1.6536;2.899,-.3679,-1.0355;-.8315,2.0149,-1.0043;-.0115,2.4446,-.6972;2.393,1.0732,-1.3296;-1.4929,2.0534,-.2668;-2.5486,1.6418,1.0234;-2.026,1.0157,1.5401;1.8274,2.5202,-.203;2.2799,3.3578,-.0637;1.9349,.7811,1.8213;2.5251,.0482,1.5766;1.0531,.3772,1.82;-4.0866,-.3173,-.1711;-3.3925,-.9826,-.3021;-4.8827,-.7957,.076;3.1037,-1.4912,.532;2.2744,-1.9904,.4164;3.792,-2.1294,.7434; 0.7434542 0.4537435 0.3638827 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= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513283592553 -936.513283593 1 9.336428589020e+02 -4.137786172761e+03 1.309095815520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT73S Fri May 5 10:43:52 2023 -24.66719 -24.66580 -24.65933 -19.17287 -19.17233 -19.15607 -19.14679 -19.14268 -19.13962 -19.13865 -19.12651 -6.88451 -1.22194 -1.18040 -1.17600 -1.07600 -1.06245 -1.04821 -1.03647 -1.03246 -1.02931 -1.02441 -1.01088 -0.61134 -0.59189 -0.58778 -0.57365 -0.56181 -0.55834 -0.55532 -0.55358 -0.54368 -0.53117 -0.52153 -0.51624 -0.45991 -0.45358 -0.44456 -0.43637 -0.43505 -0.42674 -0.41932 -0.41585 -0.41140 -0.40616 -0.39634 -0.38882 -0.38301 -0.37933 -0.36631 -0.35442 -0.34417 -0.34053 -0.33766 -0.33201 -0.32117 -0.02236 0.00012 0.01031 0.03188 0.04777 0.04922 0.06588 0.07914 0.08744 0.09203 0.09966 0.10641 0.12550 0.13011 0.13697 0.13758 0.14418 0.14571 0.15464 0.15618 0.15977 0.16638 0.17451 0.18392 0.18509 0.19175 0.19934 0.20474 0.20606 0.21524 0.21906 0.22237 0.22630 0.23354 0.23546 0.23900 0.24216 0.24921 0.25208 0.26114 0.26752 0.27425 0.27950 0.28245 0.28350 0.29489 0.29875 0.30585 0.31074 0.32253 0.32629 0.34117 0.34704 0.34939 0.36860 0.37682 0.37970 0.39393 0.40720 0.41403 0.42793 0.44126 0.44611 0.46688 0.48454 0.49631 0.50207 0.50716 0.52237 0.52772 0.53275 0.53697 0.54185 0.56060 0.57165 0.58053 0.58396 0.59120 0.60952 0.61550 0.62110 0.62965 0.64162 0.64851 0.66221 0.68300 0.68861 0.77882 0.90494 0.92038 0.92408 0.94252 0.95276 0.96387 0.96999 0.97948 0.99237 0.99451 1.00331 1.01280 1.01370 1.01842 1.02544 1.03997 1.04881 1.05587 1.06108 1.06883 1.06931 1.09497 1.12276 1.13283 1.13822 1.18513 1.22837 1.23362 1.24742 1.25754 1.27573 1.27903 1.29415 1.30098 1.31149 1.32245 1.33011 1.34418 1.34707 1.35263 1.36244 1.36739 1.37493 1.38371 1.39777 1.40537 1.42507 1.43132 1.43681 1.44364 1.46344 1.48150 1.48352 1.49026 1.50079 1.52076 1.52477 1.55270 1.56109 1.56791 1.57325 1.59168 1.61181 1.62081 1.64685 1.66247 1.68937 1.69560 1.72632 1.73628 1.73861 1.75067 1.77431 1.77651 1.80618 1.83508 1.86016 1.97602 1.99701 2.00672 2.01893 2.03091 2.06165 2.09929 2.11933 2.14656 2.17991 2.18903 2.21922 2.22954 2.25037 2.26159 2.26830 2.31029 2.33320 2.34651 2.36978 2.39536 2.41794 2.43641 2.45085 2.46354 2.49282 2.59480 2.62241 2.63981 2.65261 2.66769 2.67296 2.70786 2.71346 2.77827 2.81727 2.82872 2.86593 2.89856 3.04229 3.06128 3.08512 3.10076 3.10555 3.11185 3.11659 3.12718 3.13863 3.15033 3.16520 3.17012 3.18458 3.19562 3.22698 3.28452 3.29347 3.30141 3.30818 3.31118 3.33872 3.34308 3.34401 3.45459 3.61007 3.64965 3.67613 3.69397 3.70017 3.71259 3.73015 3.77101 3.78096 3.79430 3.80336 3.81095 3.82406 3.84217 3.86651 3.87154 3.88186 3.89214 3.90000 3.90663 3.91677 3.92103 3.93670 3.94683 3.96075 4.07368 4.22456 4.23836 4.36325 4.64520 4.65984 4.95597 4.95742 4.97229 4.98582 5.00552 5.01733 5.06568 5.12079 5.32981 5.36006 5.37568 5.39827 5.41604 5.42184 5.43469 5.54608 5.61647 5.62135 5.62952 5.64400 5.64652 5.65668 5.69066 5.77731 6.31714 6.32496 6.38358 6.41467 6.42622 6.46785 6.51556 6.62227 6.70580 14.55338 49.86868 49.87473 49.88197 49.89028 49.91136 49.91627 49.93271 49.97002 66.81798 66.84340 66.84792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.018030 -0.444941 -0.411327 -0.339701 -0.881991 0.496022 0.510157 0.369283 0.393584 -0.616948 0.329797 -0.694613 0.362077 0.328447 0.406133 -0.596080 0.252322 -0.744322 0.320032 -0.561505 0.327598 0.261525 -0.619290 0.300202 0.286057 -0.675358 0.295507 0.329301 -0.00000 3.4129 -0.6144 1.8175 3.9152 -55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405 14.5738 0.0398 -14.6136 4.9605 0.4368 -3.2405 -5.1548 14.7835 8.5642 54.2289 -56.5672 23.3859 -8.0479 -14.0574 5.0989 -6.3132 -1484.8082 -935.2096 -562.9226 73.4986 9.2705 74.0797 -17.3392 -2.6924 -11.9650 -385.5664 -493.2795 -281.5643 -52.9539 23.8219 -1.6697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-138 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5132836 RMSD=5.080e-09 Dipole=-1.4570725,-0.2927045,-0.4049456 Quadrupole=10.08947,-0.8914653,-9.1980048,-1.9729305,-5.0789243,3.7350436 PG=C01 [X(B1F3H16O8)] 0 0.5259413115 -1.1578133086 -0.1287238818 0 0.2047494894 -0.31089226 -1.2288248399 0 -0.4134418173 -2.2006847212 -0.055716639 0 1.821071567 -1.6377925478 -0.2779806569 0 0.4348712658 -0.3732514538 1.1412332214 0 0.7070723506 0.6524821637 1.0696689165 0 -0.4777274066 -0.3827826963 1.5811787593 0 2.9205228326 1.4460475567 -1.2995968691 0 -2.1515168854 1.9398917521 -0.0093083301 0 -1.9353910093 -0.0921988254 2.1453637701 0 -2.5739861997 -0.60770279 1.6240348554 0 0.8969937423 2.0550355595 0.9474631246 0 0.0038873697 2.4407911893 0.8774564245 0 -2.0983458109 0.843003859 1.9216042781 0 1.3619920761 2.1990672176 0.0838634117 0 2.105357858 1.9670532789 -1.4465910994 0 1.5131945122 1.3416974478 -1.8828390249 0 -1.9009335629 2.4085754795 0.8293226762 0 -2.4219162376 3.216215068 0.873791235 0 -2.3811666947 0.8197277403 -1.2632128368 0 -2.852720487 0.0270011554 -0.9557284238 0 -1.5018984847 0.4869592947 -1.5014382649 0 3.9943759094 0.0516998613 -0.819370787 0 3.3911869174 -0.6736325591 -0.5921234074 0 4.7362734278 -0.3435985694 -1.2852792247 0 -3.0767370081 -1.6254155424 0.0517479525 0 -2.215773552 -2.0654885489 -0.072217956 0 -3.7567783414 -2.29823998 -0.0516034893 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 958.5652842835 28 28 28 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) -0.0310695371 0.000000 1.425013 0.000000 1.405472 2.308605 0.000000 1.389252 2.297230 2.315016 0.000000 1.495534 2.382020 2.343467 2.352612 0.000000 2.178560 2.542340 3.265365 2.881408 1.063647 0.000000 2.128800 2.892588 2.447106 3.211853 1.013153 1.654438 0.000000 3.726266 3.235316 5.095215 3.429659 3.930135 3.338043 4.815765 0.000000 4.096196 3.479259 4.490816 5.352893 3.655651 3.315592 3.275063 5.256835 0.000000 3.516414 4.001647 3.406875 4.729954 2.589481 2.948607 1.589820 6.149297 2.969632 0.000000 3.603378 3.993529 3.166561 4.898498 3.056352 3.558192 2.108726 6.554017 3.055573 0.972282 0.000000 3.408556 3.288320 4.564512 3.999076 2.479452 1.420620 2.869566 3.084609 3.197200 3.750731 4.426695 0.000000 3.772916 3.471099 4.752712 4.612162 2.859049 1.931182 2.949533 3.773041 2.383908 3.432845 4.061542 0.975370 0.000000 3.885099 4.069512 4.001592 5.133650 2.916410 2.938105 2.060302 5.994067 2.221354 0.975308 1.555420 3.374912 2.839464 0.000000 3.465952 3.059781 4.746521 3.881131 2.931622 1.947475 3.506062 2.215856 3.524287 4.513582 5.073659 0.991349 1.591436 4.146099 0.000000 3.741139 2.974688 5.064477 3.800182 3.868383 3.164627 4.621845 0.978544 4.493050 5.785353 6.160712 2.683166 3.168880 5.502668 1.717182 0.000000 3.209228 2.206992 4.427050 3.398194 3.639896 3.137221 4.351669 1.526969 4.159094 5.493197 5.727423 2.983147 3.332453 5.269318 2.150782 0.965422 0.000000 4.418903 4.008164 4.923536 5.608256 3.645797 3.153304 3.222186 5.357723 0.992854 2.826132 3.191003 2.822649 1.905701 1.919131 3.353548 4.628725 4.488911 0.000000 5.369080 4.874511 5.851560 6.549116 4.595327 4.049897 4.151271 6.033139 1.575431 3.577598 3.899787 3.516949 2.546727 2.614334 3.997066 5.238396 5.157317 0.962124 0.000000 3.694457 2.822489 3.801694 4.966779 3.890325 3.873955 3.627627 5.338681 1.696992 3.556504 3.226598 4.142392 3.591489 3.197435 4.210514 4.634532 3.977743 2.670911 3.211168 0.000000 3.674653 3.088183 3.423841 5.007516 3.919912 4.143137 3.499202 5.955021 2.246452 3.236120 2.671277 4.668556 4.164992 3.084475 4.854114 5.346708 4.652867 3.124772 3.701867 0.972278 0.000000 2.949874 1.903558 3.240105 4.129594 3.387440 3.393750 3.362723 4.529724 2.181621 3.717863 3.480839 3.769704 3.426951 3.492812 3.694099 3.899485 3.157029 3.047012 3.733227 0.969845 1.527770 0.000000 3.737640 3.828889 5.008519 2.805484 4.085906 3.838720 5.094224 1.824276 6.480237 6.631176 7.039064 4.090090 4.950856 6.727582 3.515176 2.762313 2.991876 6.559552 7.351854 6.436956 6.848499 5.555511 0.000000 2.942584 3.269610 4.134588 1.869105 3.440139 3.424121 4.447059 2.283657 6.155627 6.017004 6.363882 4.004617 4.830435 6.225270 3.581479 3.058871 3.042098 6.287055 7.146467 6.000046 6.293606 5.110393 0.970353 0.000000 4.441561 4.531994 5.610718 3.344845 4.938715 4.772046 5.950119 2.549507 7.367773 7.506239 7.872341 5.047638 5.901333 7.642261 4.441337 3.505260 3.685856 7.489895 8.280914 7.211919 7.605181 6.296931 0.961116 1.548756 0.000000 3.637377 3.759786 2.726834 4.908911 3.884107 4.532350 3.261617 6.872201 3.683908 2.834899 1.939222 5.489860 5.167792 3.247569 5.859182 6.481123 5.797746 4.273198 4.954385 2.862109 1.948249 3.058534 7.319303 6.569209 8.029560 0.000000 2.888610 3.205508 1.807471 4.064650 3.370764 4.151421 2.930192 6.341836 4.006390 2.981636 2.265111 5.263819 5.112273 3.528235 5.568770 6.068152 5.365861 4.574839 5.369713 3.125747 2.358984 3.011192 6.603535 5.800480 7.264116 0.974828 0.000000 4.432630 4.585750 3.344762 5.621374 4.764280 5.467173 4.133658 7.756515 4.532153 3.607040 2.657946 6.450328 6.120799 4.063417 6.815125 7.382639 6.661470 5.135592 5.748689 3.616909 2.653584 3.865726 8.135851 7.350165 8.801960 0.962201 1.558619 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4688,-1.2541,-.1098;-.477,-.4918,1.0941;.5406,-2.2292,-.0352;-1.7219,-1.8208,-.3064;-.149,-.3549,-1.2612;-.5096,.6426,-1.1808;.8384,-.2713,-1.4726;-3.2646,1.0891,.6502;1.9137,1.9938,.6344;2.3596,.1539,-1.6536;2.899,-.3679,-1.0355;-.8315,2.0149,-1.0043;-.0115,2.4446,-.6972;2.393,1.0732,-1.3296;-1.4929,2.0534,-.2668;-2.5486,1.6418,1.0234;-2.026,1.0157,1.5401;1.8274,2.5202,-.203;2.2799,3.3578,-.0637;1.9349,.7811,1.8213;2.5251,.0482,1.5766;1.0531,.3772,1.82;-4.0866,-.3173,-.1711;-3.3925,-.9826,-.3021;-4.8827,-.7957,.076;3.1037,-1.4912,.532;2.2744,-1.9904,.4164;3.792,-2.1294,.7434; 0.7434542 0.4537435 0.3638827 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= 360 RedAO= T EigKep= 1.54D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.513283592552 -936.513283593 1 9.336428589020e+02 -4.137786172761e+03 1.309095815520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.4922 165.49 0.0211 0.000 56 57 0.65380 56 58 -0.24670 -936.237951711 2 Singlet-A 7.7091 160.83 0.0468 0.000 52 57 -0.10075 53 57 -0.19823 54 57 0.66023 3 Singlet-A 7.8110 158.73 0.0395 0.000 55 57 0.48497 55 58 -0.44813 55 59 0.21643 4 Singlet-A 7.8966 157.01 0.0400 0.000 52 57 0.66350 53 57 -0.19019 5 Singlet-A 7.9311 156.33 0.0374 0.000 52 57 0.16166 53 57 0.52522 53 58 -0.13097 54 57 0.16689 56 57 0.10875 56 58 0.31485 56 59 -0.13105 6 Singlet-A 8.0166 154.66 0.0080 0.000 53 57 -0.32369 54 57 -0.12088 56 57 0.22702 56 58 0.54005 56 59 -0.12562 7 Singlet-A 8.1001 153.07 0.0156 0.000 51 57 -0.19228 55 57 0.47913 55 58 0.38647 55 59 -0.21111 8 Singlet-A 8.1141 152.80 0.0110 0.000 50 57 0.16851 51 57 0.58579 51 59 -0.20467 55 57 0.16256 55 58 0.12729 9 Singlet-A 8.2369 150.52 0.0560 0.000 50 57 0.63202 50 58 0.18274 51 57 -0.16174 10 Singlet-A 8.4028 147.55 0.0041 0.000 56 58 0.16794 56 59 0.66238 11 Singlet-A 8.5155 145.60 0.0120 0.000 54 58 0.62641 54 59 0.26360 12 Singlet-A 8.6040 144.10 0.0082 0.000 53 57 0.12879 53 58 0.64708 54 59 -0.13344 56 59 -0.12618 13 Singlet-A 8.6974 142.55 0.0163 0.000 51 57 -0.12704 52 58 0.57957 52 59 0.30039 53 59 -0.12806 54 58 0.10092 14 Singlet-A 8.7750 141.29 0.0054 0.000 53 59 -0.10655 54 58 0.13395 54 59 -0.30502 55 58 0.27425 55 59 0.49866 15 Singlet-A 8.7893 141.06 0.0020 0.000 52 58 0.15733 54 58 -0.15323 54 59 0.49519 55 58 0.20273 55 59 0.31291 16 Singlet-A 8.8389 140.27 0.0132 0.000 51 57 0.13972 51 58 0.19139 51 59 0.22011 52 58 0.12744 53 58 -0.13285 53 59 0.45031 54 58 0.11953 54 59 -0.15655 56 60 0.28927 17 Singlet-A 8.8476 140.13 0.0004 0.000 51 57 -0.10654 51 58 -0.13561 51 59 -0.17288 52 58 -0.10206 53 59 -0.15447 56 60 0.58534 56 62 -0.11352 18 Singlet-A 8.8928 139.42 0.0041 0.000 49 57 -0.20449 51 57 -0.14389 51 58 -0.23242 51 59 -0.27643 52 58 -0.10615 52 59 0.26283 53 59 0.42447 56 60 -0.12121 19 Singlet-A 8.9602 138.37 0.0093 0.000 48 57 0.12412 49 57 0.48899 51 58 -0.20202 51 59 -0.21903 52 59 -0.28151 53 59 0.16640 54 59 0.11349 20 Singlet-A 9.0152 137.53 0.0168 0.000 49 57 0.38878 51 58 0.13301 51 59 0.11124 52 58 -0.24571 52 59 0.46823 PT5064.700S Fri May 5 10:54:25 2023 -24.66719 -24.66580 -24.65933 -19.17287 -19.17233 -19.15607 -19.14679 -19.14268 -19.13962 -19.13865 -19.12651 -6.88451 -1.22194 -1.18040 -1.17600 -1.07600 -1.06245 -1.04821 -1.03647 -1.03246 -1.02931 -1.02441 -1.01088 -0.61134 -0.59189 -0.58778 -0.57365 -0.56181 -0.55834 -0.55532 -0.55358 -0.54368 -0.53117 -0.52153 -0.51624 -0.45991 -0.45358 -0.44456 -0.43637 -0.43505 -0.42674 -0.41932 -0.41585 -0.41140 -0.40616 -0.39634 -0.38882 -0.38301 -0.37933 -0.36631 -0.35442 -0.34417 -0.34053 -0.33766 -0.33201 -0.32117 -0.02236 0.00012 0.01031 0.03188 0.04777 0.04922 0.06588 0.07914 0.08744 0.09203 0.09966 0.10641 0.12550 0.13011 0.13697 0.13758 0.14418 0.14571 0.15464 0.15618 0.15977 0.16638 0.17451 0.18392 0.18509 0.19175 0.19934 0.20474 0.20606 0.21524 0.21906 0.22237 0.22630 0.23354 0.23546 0.23900 0.24216 0.24921 0.25208 0.26114 0.26752 0.27425 0.27950 0.28245 0.28350 0.29489 0.29875 0.30585 0.31074 0.32253 0.32629 0.34117 0.34704 0.34939 0.36860 0.37682 0.37970 0.39393 0.40720 0.41403 0.42793 0.44126 0.44611 0.46688 0.48454 0.49631 0.50207 0.50716 0.52237 0.52772 0.53275 0.53697 0.54185 0.56060 0.57165 0.58053 0.58396 0.59120 0.60952 0.61550 0.62110 0.62965 0.64162 0.64851 0.66221 0.68300 0.68861 0.77882 0.90494 0.92038 0.92408 0.94252 0.95276 0.96387 0.96999 0.97948 0.99237 0.99451 1.00331 1.01280 1.01370 1.01842 1.02544 1.03997 1.04881 1.05587 1.06108 1.06883 1.06931 1.09497 1.12276 1.13283 1.13822 1.18513 1.22837 1.23362 1.24742 1.25754 1.27573 1.27903 1.29415 1.30098 1.31149 1.32245 1.33011 1.34418 1.34707 1.35263 1.36244 1.36739 1.37493 1.38371 1.39777 1.40537 1.42507 1.43132 1.43681 1.44364 1.46344 1.48150 1.48352 1.49026 1.50079 1.52076 1.52477 1.55270 1.56109 1.56791 1.57325 1.59168 1.61181 1.62081 1.64685 1.66247 1.68937 1.69560 1.72632 1.73628 1.73861 1.75067 1.77431 1.77651 1.80618 1.83508 1.86016 1.97602 1.99701 2.00672 2.01893 2.03091 2.06165 2.09929 2.11933 2.14656 2.17991 2.18903 2.21922 2.22954 2.25037 2.26159 2.26830 2.31029 2.33320 2.34651 2.36978 2.39536 2.41794 2.43641 2.45085 2.46354 2.49282 2.59480 2.62241 2.63981 2.65261 2.66769 2.67296 2.70786 2.71346 2.77827 2.81727 2.82872 2.86593 2.89856 3.04229 3.06128 3.08512 3.10076 3.10555 3.11185 3.11659 3.12718 3.13863 3.15033 3.16520 3.17012 3.18458 3.19562 3.22698 3.28452 3.29347 3.30141 3.30818 3.31118 3.33872 3.34308 3.34401 3.45459 3.61007 3.64965 3.67613 3.69397 3.70017 3.71259 3.73015 3.77101 3.78096 3.79430 3.80336 3.81095 3.82406 3.84217 3.86651 3.87154 3.88186 3.89214 3.90000 3.90663 3.91677 3.92103 3.93670 3.94683 3.96075 4.07368 4.22456 4.23836 4.36325 4.64520 4.65984 4.95597 4.95742 4.97229 4.98582 5.00552 5.01733 5.06568 5.12079 5.32981 5.36006 5.37568 5.39827 5.41604 5.42184 5.43469 5.54608 5.61647 5.62135 5.62952 5.64400 5.64652 5.65668 5.69066 5.77731 6.31714 6.32496 6.38358 6.41467 6.42622 6.46785 6.51556 6.62227 6.70580 14.55338 49.86868 49.87473 49.88197 49.89028 49.91136 49.91627 49.93271 49.97002 66.81798 66.84340 66.84792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.018030 -0.444941 -0.411327 -0.339701 -0.881991 0.496022 0.510157 0.369283 0.393584 -0.616948 0.329797 -0.694613 0.362077 0.328447 0.406133 -0.596080 0.252322 -0.744322 0.320032 -0.561505 0.327598 0.261525 -0.619290 0.300202 0.286057 -0.675358 0.295507 0.329301 -0.00000 3.4129 -0.6144 1.8175 3.9152 -55.3631 -69.8972 -84.5506 4.9605 0.4368 -3.2405 14.5738 0.0398 -14.6136 4.9605 0.4368 -3.2405 -5.1548 14.7835 8.5642 54.2289 -56.5672 23.3859 -8.0479 -14.0574 5.0989 -6.3132 -1484.8082 -935.2096 -562.9226 73.4986 9.2705 74.0797 -17.3392 -2.6924 -11.9650 -385.5664 -493.2795 -281.5643 -52.9539 23.8219 -1.6697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-138 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5132836 RMSD=5.080e-09 PG=C01 [X(B1F3H16O8)] 0 0.5259413115 -1.1578133086 -0.1287238818 0 0.2047494894 -0.31089226 -1.2288248399 0 -0.4134418173 -2.2006847212 -0.055716639 0 1.821071567 -1.6377925478 -0.2779806569 0 0.4348712658 -0.3732514538 1.1412332214 0 0.7070723506 0.6524821637 1.0696689165 0 -0.4777274066 -0.3827826963 1.5811787593 0 2.9205228326 1.4460475567 -1.2995968691 0 -2.1515168854 1.9398917521 -0.0093083301 0 -1.9353910093 -0.0921988254 2.1453637701 0 -2.5739861997 -0.60770279 1.6240348554 0 0.8969937423 2.0550355595 0.9474631246 0 0.0038873697 2.4407911893 0.8774564245 0 -2.0983458109 0.843003859 1.9216042781 0 1.3619920761 2.1990672176 0.0838634117 0 2.105357858 1.9670532789 -1.4465910994 0 1.5131945122 1.3416974478 -1.8828390249 0 -1.9009335629 2.4085754795 0.8293226762 0 -2.4219162376 3.216215068 0.873791235 0 -2.3811666947 0.8197277403 -1.2632128368 0 -2.852720487 0.0270011554 -0.9557284238 0 -1.5018984847 0.4869592947 -1.5014382649 0 3.9943759094 0.0516998613 -0.819370787 0 3.3911869174 -0.6736325591 -0.5921234074 0 4.7362734278 -0.3435985694 -1.2852792247 0 -3.0767370081 -1.6254155424 0.0517479525 0 -2.215773552 -2.0654885489 -0.072217956 0 -3.7567783414 -2.29823998 -0.0516034893 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5259,-1.1578,-.1287;.2047,-.3109,-1.2288;-.4134,-2.2007,-.0557;1.8211,-1.6378,-.278;.4349,-.3733,1.1412;.7071,.6525,1.0697;-.4777,-.3828,1.5812;2.9205,1.446,-1.2996;-2.1515,1.9399,-.0093;-1.9354,-.0922,2.1454;-2.574,-.6077,1.624;.897,2.055,.9475;.0039,2.4408,.8775;-2.0983,.843,1.9216;1.362,2.1991,.0839;2.1054,1.9671,-1.4466;1.5132,1.3417,-1.8828;-1.9009,2.4086,.8293;-2.4219,3.2162,.8738;-2.3812,.8197,-1.2632;-2.8527,.027,-.9557;-1.5019,.487,-1.5014;3.9944,.0517,-.8194;3.3912,-.6736,-.5921;4.7363,-.3436,-1.2853;-3.0767,-1.6254,.0517;-2.2158,-2.0655,-.0722;-3.7568,-2.2982,-.0516; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #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 8h2O-BF3/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 958.5652842835 28 28 28 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) -0.0310695371 0.000000 1.425013 0.000000 1.405472 2.308605 0.000000 1.389252 2.297230 2.315016 0.000000 1.495534 2.382020 2.343467 2.352612 0.000000 2.178560 2.542340 3.265365 2.881408 1.063647 0.000000 2.128800 2.892588 2.447106 3.211853 1.013153 1.654438 0.000000 3.726266 3.235316 5.095215 3.429659 3.930135 3.338043 4.815765 0.000000 4.096196 3.479259 4.490816 5.352893 3.655651 3.315592 3.275063 5.256835 0.000000 3.516414 4.001647 3.406875 4.729954 2.589481 2.948607 1.589820 6.149297 2.969632 0.000000 3.603378 3.993529 3.166561 4.898498 3.056352 3.558192 2.108726 6.554017 3.055573 0.972282 0.000000 3.408556 3.288320 4.564512 3.999076 2.479452 1.420620 2.869566 3.084609 3.197200 3.750731 4.426695 0.000000 3.772916 3.471099 4.752712 4.612162 2.859049 1.931182 2.949533 3.773041 2.383908 3.432845 4.061542 0.975370 0.000000 3.885099 4.069512 4.001592 5.133650 2.916410 2.938105 2.060302 5.994067 2.221354 0.975308 1.555420 3.374912 2.839464 0.000000 3.465952 3.059781 4.746521 3.881131 2.931622 1.947475 3.506062 2.215856 3.524287 4.513582 5.073659 0.991349 1.591436 4.146099 0.000000 3.741139 2.974688 5.064477 3.800182 3.868383 3.164627 4.621845 0.978544 4.493050 5.785353 6.160712 2.683166 3.168880 5.502668 1.717182 0.000000 3.209228 2.206992 4.427050 3.398194 3.639896 3.137221 4.351669 1.526969 4.159094 5.493197 5.727423 2.983147 3.332453 5.269318 2.150782 0.965422 0.000000 4.418903 4.008164 4.923536 5.608256 3.645797 3.153304 3.222186 5.357723 0.992854 2.826132 3.191003 2.822649 1.905701 1.919131 3.353548 4.628725 4.488911 0.000000 5.369080 4.874511 5.851560 6.549116 4.595327 4.049897 4.151271 6.033139 1.575431 3.577598 3.899787 3.516949 2.546727 2.614334 3.997066 5.238396 5.157317 0.962124 0.000000 3.694457 2.822489 3.801694 4.966779 3.890325 3.873955 3.627627 5.338681 1.696992 3.556504 3.226598 4.142392 3.591489 3.197435 4.210514 4.634532 3.977743 2.670911 3.211168 0.000000 3.674653 3.088183 3.423841 5.007516 3.919912 4.143137 3.499202 5.955021 2.246452 3.236120 2.671277 4.668556 4.164992 3.084475 4.854114 5.346708 4.652867 3.124772 3.701867 0.972278 0.000000 2.949874 1.903558 3.240105 4.129594 3.387440 3.393750 3.362723 4.529724 2.181621 3.717863 3.480839 3.769704 3.426951 3.492812 3.694099 3.899485 3.157029 3.047012 3.733227 0.969845 1.527770 0.000000 3.737640 3.828889 5.008519 2.805484 4.085906 3.838720 5.094224 1.824276 6.480237 6.631176 7.039064 4.090090 4.950856 6.727582 3.515176 2.762313 2.991876 6.559552 7.351854 6.436956 6.848499 5.555511 0.000000 2.942584 3.269610 4.134588 1.869105 3.440139 3.424121 4.447059 2.283657 6.155627 6.017004 6.363882 4.004617 4.830435 6.225270 3.581479 3.058871 3.042098 6.287055 7.146467 6.000046 6.293606 5.110393 0.970353 0.000000 4.441561 4.531994 5.610718 3.344845 4.938715 4.772046 5.950119 2.549507 7.367773 7.506239 7.872341 5.047638 5.901333 7.642261 4.441337 3.505260 3.685856 7.489895 8.280914 7.211919 7.605181 6.296931 0.961116 1.548756 0.000000 3.637377 3.759786 2.726834 4.908911 3.884107 4.532350 3.261617 6.872201 3.683908 2.834899 1.939222 5.489860 5.167792 3.247569 5.859182 6.481123 5.797746 4.273198 4.954385 2.862109 1.948249 3.058534 7.319303 6.569209 8.029560 0.000000 2.888610 3.205508 1.807471 4.064650 3.370764 4.151421 2.930192 6.341836 4.006390 2.981636 2.265111 5.263819 5.112273 3.528235 5.568770 6.068152 5.365861 4.574839 5.369713 3.125747 2.358984 3.011192 6.603535 5.800480 7.264116 0.974828 0.000000 4.432630 4.585750 3.344762 5.621374 4.764280 5.467173 4.133658 7.756515 4.532153 3.607040 2.657946 6.450328 6.120799 4.063417 6.815125 7.382639 6.661470 5.135592 5.748689 3.616909 2.653584 3.865726 8.135851 7.350165 8.801960 0.962201 1.558619 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4688,-1.2541,-.1098;-.477,-.4918,1.0941;.5406,-2.2292,-.0352;-1.7219,-1.8208,-.3064;-.149,-.3549,-1.2612;-.5096,.6426,-1.1808;.8384,-.2713,-1.4726;-3.2646,1.0891,.6502;1.9137,1.9938,.6344;2.3596,.1539,-1.6536;2.899,-.3679,-1.0355;-.8315,2.0149,-1.0043;-.0115,2.4446,-.6972;2.393,1.0732,-1.3296;-1.4929,2.0534,-.2668;-2.5486,1.6418,1.0234;-2.026,1.0157,1.5401;1.8274,2.5202,-.203;2.2799,3.3578,-.0637;1.9349,.7811,1.8213;2.5251,.0482,1.5766;1.0531,.3772,1.82;-4.0866,-.3173,-.1711;-3.3925,-.9826,-.3021;-4.8827,-.7957,.076;3.1037,-1.4912,.532;2.2744,-1.9904,.4164;3.792,-2.1294,.7434; 0.7434542 0.4537435 0.3638827 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= 612 RedAO= T EigKep= 3.07D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.519675937474 -936.560977769674 -0.041301832201 -936.561203554449 -0.000225784774 -936.561515051758 -0.000311497310 -936.561533973943 -0.000018922184 -936.561535318340 -0.000001344397 -936.561535430964 -0.000000112624 -936.561535446010 -0.000000015047 -936.561535446194 -0.000000000184 -936.561535446266 -0.000000000072 -936.561535446 10 9.335031572525e+02 -4.138045337456e+03 1.309446430011e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2532.100S Fri May 5 10:59:42 2023 -24.66380 -24.66138 -24.65649 -19.16987 -19.16878 -19.15390 -19.14554 -19.14071 -19.13825 -19.13776 -19.12598 -6.87247 -1.21642 -1.17563 -1.17120 -1.07199 -1.05853 -1.04503 -1.03394 -1.02968 -1.02627 -1.02160 -1.00867 -0.60627 -0.58768 -0.58392 -0.57040 -0.55805 -0.55515 -0.55240 -0.55130 -0.54021 -0.52863 -0.51707 -0.51202 -0.45811 -0.45091 -0.44198 -0.43416 -0.43256 -0.42589 -0.41802 -0.41416 -0.40984 -0.40435 -0.39477 -0.38646 -0.38272 -0.37771 -0.36409 -0.35274 -0.34316 -0.33980 -0.33654 -0.33139 -0.32123 -0.02161 0.00033 0.00991 0.03147 0.04694 0.04794 0.06570 0.07844 0.08716 0.09075 0.09886 0.10566 0.12484 0.12943 0.13546 0.13696 0.14212 0.14392 0.15326 0.15427 0.15804 0.16489 0.17288 0.18037 0.18184 0.19057 0.19665 0.19971 0.20024 0.21106 0.21707 0.21908 0.22367 0.23181 0.23247 0.23572 0.23731 0.24287 0.24962 0.25692 0.26158 0.26284 0.26844 0.27602 0.27848 0.28491 0.29104 0.29218 0.29975 0.30984 0.31680 0.33062 0.33481 0.34214 0.35440 0.36261 0.37005 0.37852 0.38929 0.40011 0.40409 0.41191 0.41757 0.42277 0.43830 0.46135 0.46381 0.47787 0.48056 0.48612 0.48984 0.50048 0.50767 0.51211 0.52085 0.52646 0.53094 0.54465 0.55171 0.56041 0.57091 0.57686 0.58477 0.59284 0.60051 0.61133 0.61287 0.61921 0.64523 0.65104 0.65932 0.66778 0.67695 0.68460 0.69312 0.70095 0.70363 0.72026 0.72922 0.73614 0.74410 0.74808 0.76368 0.77288 0.79238 0.79995 0.80470 0.81310 0.83461 0.83669 0.84226 0.84836 0.85655 0.86417 0.86905 0.88477 0.89021 0.89765 0.90222 0.91457 0.92553 0.93158 0.93944 0.95182 0.95997 0.96639 0.97684 0.98252 0.98751 0.99185 0.99919 1.00731 1.01228 1.01935 1.02258 1.03288 1.04439 1.05600 1.05666 1.06455 1.07222 1.08331 1.08538 1.09662 1.09722 1.11334 1.12466 1.12999 1.13188 1.14243 1.14654 1.15334 1.16397 1.17673 1.18165 1.19003 1.19648 1.20726 1.21017 1.22570 1.23049 1.24294 1.25519 1.25831 1.26805 1.27773 1.28853 1.29351 1.31311 1.32442 1.32630 1.33196 1.34032 1.34288 1.35360 1.36100 1.36770 1.38056 1.39267 1.40074 1.40493 1.41395 1.42292 1.43416 1.44138 1.44890 1.45123 1.47186 1.47856 1.48510 1.49785 1.50884 1.51537 1.53541 1.54131 1.54915 1.55825 1.57070 1.57382 1.58520 1.59692 1.61595 1.61881 1.63011 1.63921 1.66709 1.67337 1.69108 1.70222 1.73008 1.74445 1.75401 1.75684 1.77344 1.79476 1.80422 1.83397 1.84311 1.84724 1.87915 1.89817 1.91803 1.92738 1.94713 1.94940 1.98007 2.01381 2.03842 2.05295 2.06030 2.08217 2.08726 2.09687 2.12508 2.13804 2.19460 2.21990 2.23940 2.25529 2.26444 2.30236 2.34385 2.35229 2.38037 2.41900 2.50791 2.57608 2.60365 2.63564 2.66634 2.68997 2.69680 2.71828 2.74431 2.75970 2.76900 2.78266 2.80431 2.81733 2.84034 2.84729 2.86180 2.88788 2.93959 2.96353 3.04013 3.05683 3.07353 3.10948 3.13717 3.14657 3.15496 3.17332 3.19393 3.20085 3.21514 3.23657 3.25538 3.27004 3.28327 3.31260 3.32080 3.33227 3.35403 3.36188 3.37601 3.37725 3.38814 3.40041 3.40240 3.42947 3.43550 3.44375 3.45172 3.45555 3.45924 3.47255 3.47806 3.48531 3.49220 3.49648 3.51265 3.53507 3.54264 3.55988 3.56861 3.59870 3.63905 3.65992 3.67611 3.75438 3.78500 3.80531 3.83077 3.83295 3.85722 3.89102 3.91535 3.98202 3.98863 4.02807 4.04788 4.08027 4.11060 4.11548 4.11789 4.14436 4.15249 4.17031 4.19846 4.20946 4.22747 4.24857 4.26264 4.28472 4.30686 4.31409 4.32978 4.34319 4.35508 4.38379 4.39540 4.40854 4.60497 4.61910 4.62224 4.63525 4.64654 4.66228 4.68870 4.69586 4.69789 4.71114 4.71446 4.72810 4.74223 4.74745 4.75799 4.78060 4.78728 4.79897 4.82210 4.83304 4.84842 4.85166 4.86100 4.89810 4.91232 4.93142 4.94867 4.97415 4.98326 5.00556 5.03490 5.05355 5.05753 5.07209 5.07647 5.08951 5.10086 5.11876 5.12129 5.13730 5.14599 5.16319 5.17668 5.18585 5.19416 5.21277 5.22735 5.23561 5.24361 5.26853 5.27277 5.28413 5.29181 5.30011 5.30370 5.31477 5.32245 5.33587 5.34170 5.34808 5.36269 5.36461 5.39845 5.40185 5.42058 5.42753 5.43352 5.44998 5.46159 5.46682 5.47462 5.47923 5.49350 5.51794 5.53852 5.55142 5.57058 5.57953 5.59246 5.59470 5.60838 5.61305 5.63192 5.65402 5.67613 5.70291 5.70995 5.73460 5.73998 5.74971 5.75712 5.75779 5.76316 5.78273 5.81167 5.81632 5.85649 5.88202 5.93202 6.09239 6.44320 6.49168 6.51059 6.52913 6.55713 6.62808 6.63550 6.63939 6.64328 6.65264 6.66616 6.70270 6.73173 6.74880 6.77473 6.81565 6.85797 6.87273 6.90992 6.92819 6.93727 6.94392 6.95268 6.98764 6.99115 6.99488 7.00483 7.00925 7.02209 7.04093 7.05331 7.06598 7.08168 7.11682 7.13986 7.15138 7.16376 7.22709 7.35924 7.36299 7.41783 7.45029 7.48219 7.65620 8.04104 8.06412 14.32072 14.33972 14.34234 14.36940 14.38065 14.38543 14.39508 14.40149 14.40433 14.40777 14.41568 14.42014 14.42295 14.43431 14.44021 14.45561 14.45674 14.45951 14.46183 14.46717 14.48018 14.49165 14.49941 14.57295 14.64943 14.65754 14.66086 14.66916 14.67839 14.69362 14.71998 14.75855 14.93409 15.01418 15.03349 15.04439 15.05538 15.07871 15.08151 15.09002 16.00606 19.33681 19.35145 19.35765 19.36541 19.38002 19.39082 19.39793 19.42873 19.46638 19.50232 19.52125 19.58135 19.59873 19.64293 19.66875 49.98729 49.99753 50.00416 50.03425 50.03956 50.04460 50.05753 50.13741 66.98718 67.06337 67.07873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.169339 -0.406329 -0.389711 -0.468103 -1.055211 0.638499 0.533780 0.366550 0.438709 -0.623135 0.290854 -0.811885 0.362085 0.320641 0.444784 -0.616305 0.259433 -0.716956 0.274708 -0.591350 0.299506 0.289191 -0.626748 0.372158 0.241704 -0.618855 0.341046 0.281602 -0.00000 3.2861 -0.4050 1.6174 3.6849 -55.2378 -69.3486 -83.3637 4.4201 0.4973 -3.0861 14.0789 -0.0319 -14.0470 4.4201 0.4973 -3.0861 -5.4200 15.1794 7.5745 51.9036 -53.0625 22.3129 -7.1867 -12.9118 4.7906 -5.9716 -1484.6468 -931.3657 -555.7281 63.3029 12.0072 71.6527 -16.8656 -3.3385 -10.7785 -386.3388 -488.0451 -278.5227 -51.1113 22.2487 -1.6744 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-138 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5615354 RMSD=3.535e-09 Dipole=-1.3949348,-0.212672,-0.3327958 Quadrupole=9.744631,-0.8654758,-8.8791551,-1.6492005,-4.8156607,3.5120403 PG=C01 [X(B1F3H16O8)] 0 0.5259413115 -1.1578133086 -0.1287238818 0 0.2047494894 -0.31089226 -1.2288248399 0 -0.4134418173 -2.2006847212 -0.055716639 0 1.821071567 -1.6377925478 -0.2779806569 0 0.4348712658 -0.3732514538 1.1412332214 0 0.7070723506 0.6524821637 1.0696689165 0 -0.4777274066 -0.3827826963 1.5811787593 0 2.9205228326 1.4460475567 -1.2995968691 0 -2.1515168854 1.9398917521 -0.0093083301 0 -1.9353910093 -0.0921988254 2.1453637701 0 -2.5739861997 -0.60770279 1.6240348554 0 0.8969937423 2.0550355595 0.9474631246 0 0.0038873697 2.4407911893 0.8774564245 0 -2.0983458109 0.843003859 1.9216042781 0 1.3619920761 2.1990672176 0.0838634117 0 2.105357858 1.9670532789 -1.4465910994 0 1.5131945122 1.3416974478 -1.8828390249 0 -1.9009335629 2.4085754795 0.8293226762 0 -2.4219162376 3.216215068 0.873791235 0 -2.3811666947 0.8197277403 -1.2632128368 0 -2.852720487 0.0270011554 -0.9557284238 0 -1.5018984847 0.4869592947 -1.5014382649 0 3.9943759094 0.0516998613 -0.819370787 0 3.3911869174 -0.6736325591 -0.5921234074 0 4.7362734278 -0.3435985694 -1.2852792247 0 -3.0767370081 -1.6254155424 0.0517479525 0 -2.215773552 -2.0654885489 -0.072217956 0 -3.7567783414 -2.29823998 -0.0516034893