Gaussian 16 GINC-CIBELES2-053 LAMSABHI Optimization 8h2O-BF3/ CONF46 water 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 scrf=(smd,Solvent=Water) 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:.9703,-.236,-1.3556;.7107,-.3362,-2.7125;.1331,-1.0795,-.632;2.3066,-.5682,-1.0944;.7663,1.1922,-.9455;.0329,1.6779,-1.4914;.5455,1.3486,.0742;2.8785,-1.3198,.6882;-1.4345,-2.1844,1.3583;.1351,1.5931,1.4254;-.8306,1.4143,1.3848;-1.0786,2.3008,-2.2562;-1.8289,1.6893,-2.0333;.4832,.8536,1.9764;-1.2956,3.136,-1.8268;3.0763,-1.5337,1.6093;3.7467,-.8897,1.8614;-1.605,-1.6682,2.1527;-.718,-1.3765,2.4455;-2.9346,.5328,-1.5259;-2.8108,.5617,-.5525;-2.5316,-.2996,-1.7943;.866,-.6111,2.8324;1.0802,-.481,3.7618;1.6763,-.9917,2.4158;-2.4445,.6879,1.1608;-2.2197,-.2009,1.5338;-3.1501,1.0361,1.716; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084109/Gau-19511.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084109/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF46 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF46 water 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 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 25 19 27 23 21 22 26 24 25 27 28 1.3852 1.3914 1.4015 1.4998 1.0353 1.0549 1.486 1.4332 0.966 0.9626 0.9829 0.9857 1.784 0.9933 0.9638 1.6786 1.7391 0.9632 1.7042 0.9785 1.707 1.8013 0.9817 0.963 1.7565 0.9626 0.9874 0.9898 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 25 25 19 27 27 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 110.6565 110.1263 108.137 109.4575 110.6868 107.7231 113.5086 115.7197 106.9742 102.2041 107.3278 103.5049 101.0385 107.6021 105.2734 104.1196 102.2751 103.6059 104.2555 103.0346 100.2901 101.3271 103.6279 104.42 93.3596 114.2298 107.3104 117.4229 117.854 106.0692 109.903 96.4718 116.3117 110.517 115.8182 105.8926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 18 20 16 18 5 5 10 12 10 18 20 16 18 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 27 12 10 26 20 23 23 26 23 26 12 10 26 20 23 23 26 23 26 2 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1349 167.94 172.2147 175.7324 174.2808 175.7689 176.3411 173.8174 176.3838 185.174 171.5857 177.1759 189.295 173.0406 176.6464 183.2668 185.0405 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 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 7 14 14 14 6 6 15 15 8 8 8 17 17 17 9 9 9 27 27 27 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 24 25 19 24 25 21 27 28 21 27 28 21 22 21 22 14 19 24 14 19 24 14 24 25 14 24 25 11 21 28 11 21 28 11 27 28 11 27 28 31.929 156.1861 -89.4356 34.8215 150.9288 -84.8141 -81.3596 26.9053 44.7269 152.9918 57.9826 167.672 -69.5329 40.1565 -88.6703 150.377 30.7557 16.4856 -104.4672 135.9116 -15.0101 97.6195 -152.0675 -123.6814 -11.0517 99.2612 51.6423 -55.3938 -58.8405 -165.8767 -38.2465 63.7267 -159.8989 69.1602 171.1333 -52.4923 94.9361 -146.8884 -15.0474 -9.8272 108.3484 -119.8106 -99.1831 12.9116 142.1271 7.3661 119.4608 -111.3237 -20.6031 -125.2087 112.9801 85.7598 -18.8458 -140.657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 942.8822794675 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= 1.68D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 32 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00236 0.00247 0.00297 0.00329 0.00355 0.00431 0.00567 0.00893 0.01203 0.01220 0.01400 0.01512 0.01943 0.02063 0.02291 0.02689 0.02829 0.03221 0.03560 0.03701 0.03818 0.04222 0.04385 0.04630 0.04665 0.04994 0.05213 0.05430 0.05754 0.05846 0.05959 0.06308 0.06548 0.06792 0.07038 0.07153 0.07218 0.07472 0.07697 0.08511 0.08671 0.09279 0.09518 0.09998 0.10073 0.10629 0.11818 0.12059 0.12508 0.12780 0.14558 0.15363 0.19764 0.22913 0.25122 0.26547 0.31025 0.37369 0.39758 0.42566 0.45761 0.46009 0.47080 0.48122 0.48331 0.49036 0.50406 0.50944 0.51868 0.54718 0.54824 0.54862 0.54908 0.55133 0.56200 0.66369 1.35775 -2.10148838e-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 A49 A50 A51 A52 A53 A54 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 D49 D50 D51 D52 D53 D54 2.63488 2.67153 2.66367 2.81885 1.94315 1.95994 2.87677 2.83343 1.83530 1.83411 1.85358 1.85893 3.46140 1.87369 1.82542 3.24760 3.36119 1.82469 3.31334 1.85141 3.32818 3.44884 1.85925 1.82482 3.35003 1.82337 1.86276 1.86730 1.82417 1.91799 1.93304 1.88570 1.90974 1.93172 1.88544 1.98173 2.02817 1.87744 1.80687 1.91167 1.81891 1.79643 1.93557 1.84633 1.83290 1.74484 1.94226 1.81310 1.69791 1.75984 1.80535 1.86462 1.83146 1.46219 2.13843 1.90721 2.16925 1.88843 1.86310 1.91349 1.58274 2.11798 1.84165 2.06182 1.85727 3.12235 3.18384 2.91271 3.03259 3.06320 2.97999 3.07230 2.95704 2.90010 3.08079 3.23875 2.98358 3.10999 3.26648 3.05743 3.08317 3.10316 3.22291 0.84815 3.03948 -1.25255 0.93878 2.94019 -1.15167 -1.46994 0.46714 0.76016 2.69724 1.17383 3.13656 -1.07383 0.88890 -1.26640 2.82498 0.58643 0.61558 -1.57622 2.46841 -0.36199 1.47114 -2.93862 -2.30320 -0.47007 1.40336 0.76793 -1.14195 -1.24751 3.12579 -0.52768 0.98811 -2.90380 1.38207 2.89786 -0.99405 1.13675 -2.98308 -0.73655 -0.58372 1.57962 -2.45703 -1.26966 0.62600 2.89423 0.55563 2.45129 -1.56366 -0.20653 -1.88124 2.30945 1.72768 0.05297 -2.03952 0.00002 0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00004 0.00006 0.00010 -0.00002 -0.00045 -0.00008 -0.00000 -0.00001 -0.00000 -0.00003 -0.00003 0.00004 0.00001 -0.00034 0.00001 0.00001 -0.00012 -0.00005 -0.00072 0.00019 -0.00000 -0.00001 -0.00014 0.00001 0.00001 0.00006 0.00002 -0.00007 0.00001 -0.00002 0.00003 -0.00001 0.00006 0.00002 0.00012 0.00020 -0.00006 0.00007 -0.00009 0.00030 0.00001 0.00000 -0.00010 -0.00010 -0.00038 0.00009 -0.00008 0.00005 -0.00010 0.00017 0.00009 0.00002 -0.00005 -0.00002 0.00001 0.00013 -0.00005 0.00033 -0.00002 -0.00010 -0.00009 -0.00002 -0.00018 -0.00002 0.00010 -0.00040 -0.00009 -0.00027 0.00007 0.00013 0.00004 0.00050 -0.00024 0.00023 -0.00025 -0.00020 -0.00031 -0.00017 -0.00022 0.00040 -0.00020 0.00041 0.00082 0.00051 0.00092 0.00044 0.00085 -0.00036 -0.00045 -0.00007 -0.00016 0.00005 0.00019 -0.00021 -0.00007 0.00020 0.00013 0.00037 0.00014 0.00007 0.00031 -0.00010 -0.00023 -0.00057 -0.00006 -0.00020 -0.00054 -0.00027 -0.00037 -0.00036 -0.00046 -0.00049 -0.00041 -0.00021 -0.00082 -0.00075 -0.00055 0.00036 0.00028 0.00039 0.00043 0.00035 0.00046 -0.00038 0.00001 -0.00035 -0.00028 0.00012 -0.00025 0.00031 0.00024 0.00051 0.00052 0.00044 0.00071 0.00004 0.00000 0.00001 -0.00006 -0.00001 -0.00017 0.00001 0.00055 -0.00000 0.00002 0.00002 0.00002 -0.00026 -0.00003 -0.00001 0.00018 -0.00012 -0.00001 -0.00011 0.00005 0.00001 -0.00030 0.00002 0.00001 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00007 -0.00000 -0.00002 -0.00002 -0.00004 0.00001 0.00005 -0.00004 0.00001 -0.00017 -0.00012 0.00003 -0.00004 0.00016 0.00005 0.00009 0.00038 0.00006 -0.00004 0.00002 0.00041 -0.00020 0.00025 -0.00011 0.00002 -0.00009 0.00011 -0.00021 0.00024 -0.00001 0.00029 -0.00003 -0.00015 -0.00033 -0.00001 0.00015 -0.00003 -0.00033 0.00027 -0.00006 0.00023 -0.00019 -0.00000 0.00006 -0.00029 0.00022 -0.00009 0.00032 0.00005 0.00009 -0.00024 0.00004 -0.00021 0.00020 0.00029 0.00032 0.00023 0.00026 0.00028 0.00031 -0.00014 -0.00030 -0.00016 -0.00032 -0.00004 0.00010 -0.00012 0.00002 -0.00009 0.00021 0.00016 -0.00029 0.00001 -0.00004 0.00054 0.00023 0.00046 0.00064 0.00033 0.00056 0.00013 0.00025 -0.00006 0.00006 0.00003 0.00014 -0.00003 0.00037 0.00048 0.00031 -0.00004 -0.00027 -0.00011 -0.00009 -0.00032 -0.00015 0.00006 0.00033 0.00030 0.00005 0.00031 0.00028 -0.00048 -0.00043 -0.00034 -0.00031 -0.00026 -0.00017 0.00004 -0.00001 -0.00003 0.00000 0.00010 -0.00019 -0.00044 0.00047 -0.00001 0.00000 0.00001 -0.00001 -0.00028 0.00001 -0.00000 -0.00016 -0.00011 0.00000 -0.00023 0.00000 -0.00071 -0.00011 0.00002 0.00000 -0.00008 0.00001 0.00003 0.00007 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00005 0.00007 0.00008 0.00008 0.00021 -0.00023 -0.00005 -0.00005 0.00027 0.00016 0.00006 -0.00003 0.00027 -0.00032 0.00004 -0.00006 0.00045 -0.00031 0.00042 -0.00002 0.00004 -0.00014 0.00009 -0.00020 0.00037 -0.00007 0.00061 -0.00005 -0.00024 -0.00042 -0.00003 -0.00003 -0.00005 -0.00023 -0.00013 -0.00015 -0.00004 -0.00011 0.00013 0.00009 0.00021 -0.00002 0.00014 0.00007 -0.00015 -0.00022 -0.00042 -0.00019 0.00019 0.00001 0.00070 0.00114 0.00075 0.00119 0.00072 0.00116 -0.00050 -0.00075 -0.00023 -0.00048 0.00001 0.00029 -0.00032 -0.00005 0.00011 0.00033 0.00053 -0.00015 0.00008 0.00028 0.00045 -0.00001 -0.00011 0.00058 0.00013 0.00002 -0.00015 -0.00013 -0.00042 -0.00040 -0.00046 -0.00028 -0.00024 -0.00045 -0.00027 -0.00023 0.00032 0.00001 0.00029 0.00034 0.00003 0.00031 -0.00032 0.00034 -0.00005 -0.00023 0.00042 0.00003 -0.00017 -0.00019 0.00016 0.00021 0.00018 0.00054 2.63491 2.67152 2.66364 2.81885 1.94325 1.95975 2.87634 2.83391 1.83529 1.83411 1.85359 1.85892 3.46111 1.87371 1.82542 3.24744 3.36108 1.82469 3.31311 1.85142 3.32747 3.44873 1.85926 1.82482 3.34995 1.82338 1.86279 1.86736 1.82418 1.91799 1.93305 1.88566 1.90974 1.93167 1.88551 1.98181 2.02825 1.87765 1.80664 1.91161 1.81885 1.79670 1.93574 1.84638 1.83288 1.74511 1.94195 1.81314 1.69785 1.76028 1.80504 1.86504 1.83144 1.46223 2.13829 1.90730 2.16905 1.88880 1.86303 1.91410 1.58269 2.11774 1.84122 2.06179 1.85724 3.12229 3.18361 2.91258 3.03244 3.06316 2.97988 3.07243 2.95713 2.90031 3.08077 3.23889 2.98365 3.10985 3.26626 3.05701 3.08298 3.10334 3.22292 0.84885 3.04062 -1.25180 0.93996 2.94091 -1.15051 -1.47044 0.46639 0.75993 2.69676 1.17384 3.13685 -1.07415 0.88885 -1.26629 2.82531 0.58695 0.61544 -1.57614 2.46868 -0.36154 1.47113 -2.93874 -2.30262 -0.46994 1.40337 0.76778 -1.14208 -1.24794 3.12539 -0.52814 0.98783 -2.90404 1.38162 2.89759 -0.99428 1.13707 -2.98308 -0.73627 -0.58338 1.57966 -2.45672 -1.26998 0.62634 2.89418 0.55540 2.45171 -1.56363 -0.20670 -1.88144 2.30961 1.72789 0.05316 -2.03898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.001669 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.077151e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 25 19 27 23 21 22 26 24 25 27 28 1.3943 1.4137 1.4096 1.4917 1.0283 1.0372 1.5223 1.4994 0.9712 0.9706 0.9809 0.9837 1.8317 0.9915 0.966 1.7186 1.7787 0.9656 1.7533 0.9797 1.7612 1.825 0.9839 0.9657 1.7728 0.9649 0.9857 0.9881 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 25 25 19 27 27 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 109.8926 110.7552 108.0425 109.4198 110.6793 108.0277 113.545 116.2054 107.5696 103.5261 109.5305 104.2157 102.928 110.9001 105.7868 105.0177 99.9718 111.2834 103.8831 97.2832 100.8312 103.4387 106.8347 104.935 83.7773 122.5231 109.2751 124.2891 108.1992 106.7475 109.6347 90.6843 121.3514 105.5185 118.1338 106.4136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 18 20 16 18 5 5 10 12 10 18 20 16 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 12 10 26 20 23 23 26 23 26 12 10 26 20 23 23 26 23 2 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.8973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4205 166.886 173.7547 175.5085 170.7409 176.03 169.4258 166.1635 176.516 185.5667 170.9467 178.1896 187.1554 175.1778 176.6527 177.7979 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 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 7 14 14 14 6 6 15 15 8 8 8 17 17 17 9 9 9 27 27 27 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 24 25 19 24 25 21 27 28 21 27 28 21 22 21 22 14 19 24 14 19 24 14 24 25 14 24 25 11 21 28 11 21 28 11 27 28 11 27 48.5957 174.1492 -71.7656 53.7879 168.4606 -65.9859 -84.2215 26.765 43.554 154.5405 67.2556 179.7117 -61.5258 50.9303 -72.5592 161.8594 33.5997 35.2703 -90.311 141.4293 -20.7405 84.2901 -168.3707 -131.9634 -26.9329 80.4063 43.9993 -65.429 -71.4773 179.0944 -30.2338 56.6146 -166.3756 79.1868 166.0352 -56.955 65.1312 -170.9182 -42.2015 -33.4449 90.5057 -140.7776 -72.7463 35.8671 165.8274 31.8351 140.4486 -89.5912 -11.8334 -107.7873 132.3218 98.9891 3.0351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0293778099 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9703,-.236,-1.3556;.7107,-.3362,-2.7126;.1331,-1.0795,-.632;2.3066,-.5682,-1.0944;.7663,1.1922,-.9455;.0329,1.6779,-1.4914;.5455,1.3486,.0742;2.8785,-1.3198,.6882;-1.4345,-2.1844,1.3583;.1351,1.5931,1.4254;-.8306,1.4143,1.3848;-1.0786,2.3008,-2.2562;-1.8289,1.6893,-2.0334;.4832,.8536,1.9764;-1.2956,3.136,-1.8268;3.0763,-1.5337,1.6093;3.7467,-.8897,1.8614;-1.605,-1.6682,2.1527;-.718,-1.3765,2.4455;-2.9346,.5328,-1.5259;-2.8108,.5617,-.5525;-2.5316,-.2996,-1.7943;.866,-.6111,2.8324;1.0803,-.481,3.7618;1.6763,-.9917,2.4158;-2.4445,.6879,1.1608;-2.2197,-.2009,1.5338;-3.1501,1.0361,1.716; 0.000000 1.385215 0.000000 1.391401 2.283561 0.000000 1.401546 2.284561 2.280247 0.000000 1.499782 2.337005 2.379013 2.343811 0.000000 2.135395 2.450916 2.889964 3.220547 1.035299 0.000000 2.176117 3.260641 2.562153 2.853221 1.054942 1.680016 0.000000 2.998882 4.151194 3.055876 2.017394 3.666131 4.672754 3.597254 0.000000 4.116393 4.958793 2.763989 4.756478 4.642437 5.019165 4.248744 4.449583 0.000000 3.431749 4.601764 3.372833 3.966850 2.485998 2.919880 1.433188 4.068769 4.091203 0.000000 3.670983 4.714667 3.348930 4.462998 2.833636 3.014646 1.901504 4.660226 3.649130 0.982909 0.000000 3.382934 3.219266 3.941153 4.586966 2.520049 1.486041 2.995856 6.118601 5.771380 3.940553 3.755587 0.000000 3.464289 3.318623 3.671408 4.804160 2.857547 1.939114 3.193083 6.214616 5.163783 3.978640 3.571601 0.993281 0.000000 3.539227 4.842846 3.265458 3.843916 2.954953 3.592746 1.966493 3.481456 3.645433 0.985685 1.546023 4.737920 4.703389 0.000000 4.089781 4.106806 4.608566 5.218522 2.967592 2.000880 3.193477 6.603241 6.202473 3.873510 3.673540 0.963820 1.555613 4.778822 0.000000 3.861339 5.070362 3.727248 2.972332 4.392423 5.402882 4.131463 0.966040 4.564377 4.296680 4.899434 6.848989 6.907783 3.543748 7.261287 0.000000 4.299394 5.517682 4.394492 3.303635 4.592972 5.623706 4.295505 1.521529 5.364169 4.404310 5.146507 7.100499 7.273744 3.701711 7.431926 0.963235 0.000000 4.581653 5.550447 3.335021 5.201401 4.837710 5.211447 4.248080 4.729484 0.962631 3.767366 3.269725 5.955574 5.370869 3.278891 6.245974 4.714620 5.415857 0.000000 4.312713 5.452432 3.206852 4.725763 4.505549 5.039145 3.827006 4.003300 1.532342 3.253778 2.987677 5.979863 5.540165 2.576133 6.240873 3.888534 4.529011 0.978522 0.000000 3.983490 3.930816 3.579010 5.372959 3.803728 3.180994 3.916301 6.490553 4.237047 4.388371 3.698191 2.665344 1.678558 4.904112 3.090828 7.087388 7.624787 4.488310 4.932659 0.000000 3.946916 4.227669 3.371445 5.268642 3.653457 3.196018 3.503893 6.119519 3.617576 3.695194 2.898560 2.987943 2.104424 4.163048 3.247520 6.612300 7.136864 3.707414 4.138200 0.981701 0.000000 3.529814 3.369979 3.009901 4.895925 3.717775 3.252531 3.959364 6.039295 3.833417 4.589126 3.992213 3.014446 2.122883 4.963524 3.651276 6.675003 7.288974 4.279097 4.735471 0.962993 1.536861 0.000000 4.206038 5.553933 3.571966 4.182945 4.187348 4.962767 3.398635 3.024910 3.152871 2.715190 3.012599 6.176907 6.019106 1.739150 6.357737 2.689362 3.052701 2.772209 1.801291 5.894750 5.133425 5.748635 0.000000 5.124384 6.486470 4.534414 5.009383 5.005590 5.775276 4.151071 3.658421 3.873281 3.263994 3.590670 6.972415 6.837874 2.307652 7.068150 3.118582 3.299758 3.347980 2.401726 6.716142 5.902595 6.629330 0.962576 0.000000 3.910592 5.259457 3.417375 3.591395 4.110380 5.009358 3.498354 2.130143 3.495409 3.168149 3.624315 6.344847 6.266469 2.240889 6.623365 1.704185 2.145783 3.360594 2.425216 6.254719 5.599823 5.992485 0.987420 1.558116 0.000000 4.341256 5.099680 3.603068 5.407111 3.872954 3.761921 3.249252 5.708702 3.051183 2.746607 1.784011 4.017801 3.403547 3.043718 4.029657 5.967944 6.427371 2.690775 2.982178 2.735433 1.756524 3.116923 3.929546 4.533829 4.623556 0.000000 4.304148 5.161105 3.316388 5.246871 4.123512 4.213820 3.489664 5.287587 2.140518 2.962260 2.135534 4.682395 4.055898 2.934816 4.825141 5.461609 6.014912 1.707023 2.113811 3.226711 2.298662 3.344182 3.372790 3.991423 4.072043 0.989817 0.000000 5.294345 6.033285 4.557224 6.344093 4.737678 4.564099 4.055961 6.553706 3.666501 3.344730 2.373388 4.654943 4.028593 3.647194 4.516551 6.736723 7.162109 3.145092 3.502591 3.287794 2.342223 3.806388 4.482046 4.937897 5.281643 0.962966 1.558543 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:.191,-1.6343,-.3759;1.2096,-2.3761,-.9512;-.1286,-.539,-1.1721;-.9476,-2.4327,-.2013;.6478,-1.1876,.981;1.6681,-1.0217,1.0393;.1734,-.3264,1.3633;-2.8013,-1.6369,-.1774;-.9485,1.9531,-2.0422;-.3667,.9012,1.8685;.1808,1.5746,1.4071;3.1249,-.7286,1.044;3.182,-.0368,.3335;-1.2596,1.0163,1.4671;3.3266,-.2663,1.8653;-3.6251,-1.1525,-.036;-3.9343,-1.4603,.8227;-1.1525,2.6278,-1.3865;-1.7712,2.1858,-.7705;3.0395,1.1023,-.8911;2.3292,1.6794,-.5359;2.6172,.6149,-1.6063;-2.6826,1.3064,.5103;-3.3768,1.7886,.9709;-3.0671,.4262,.2812;1.0192,2.5879,.2017;.2574,2.6691,-.4251;1.2334,3.4863,.4742; 0.6092259 0.4990103 0.3517505 -24.64723 -24.64487 -24.64304 -19.14943 -19.13789 -19.13429 -19.13139 -19.13126 -19.12734 -19.12725 -19.12663 -6.85980 -1.20687 -1.16162 -1.15922 -1.05457 -1.03528 -1.02965 -1.02791 -1.01680 -1.01513 -1.00700 -1.00239 -0.58646 -0.57043 -0.54520 -0.54221 -0.54165 -0.54026 -0.53729 -0.53476 -0.53440 -0.52812 -0.50820 -0.49833 -0.44697 -0.44009 -0.42680 -0.42482 -0.41685 -0.41269 -0.40692 -0.40540 -0.39679 -0.39233 -0.38847 -0.37673 -0.37155 -0.36256 -0.33640 -0.33570 -0.33025 -0.32948 -0.32874 -0.32504 -0.32411 -0.00501 0.01674 0.02537 0.03135 0.06047 0.06403 0.07408 0.07948 0.09055 0.10504 0.12097 0.12500 0.12945 0.13111 0.13931 0.14527 0.14652 0.15969 0.16285 0.17041 0.17292 0.17682 0.18216 0.18291 0.19439 0.19574 0.20593 0.20792 0.22021 0.22287 0.22693 0.23092 0.24556 0.24600 0.25104 0.25675 0.26305 0.26453 0.27355 0.27408 0.27792 0.28049 0.29211 0.29527 0.29940 0.30015 0.30329 0.30870 0.32079 0.32348 0.33698 0.34114 0.34949 0.36375 0.37463 0.38964 0.39993 0.40050 0.40960 0.41718 0.42122 0.45369 0.46483 0.46886 0.48845 0.49158 0.50879 0.51469 0.51944 0.53577 0.54331 0.54921 0.55396 0.57080 0.57878 0.58475 0.58818 0.60392 0.60878 0.61392 0.62125 0.64816 0.65189 0.67665 0.68202 0.69618 0.71784 0.78202 0.94308 0.94828 0.95774 0.96038 0.96514 0.97428 0.98087 0.98571 0.99022 0.99960 1.01147 1.02678 1.05121 1.05815 1.06956 1.07682 1.08402 1.09144 1.09811 1.10078 1.11110 1.12890 1.13643 1.15390 1.16656 1.17073 1.21665 1.22962 1.25812 1.26364 1.28296 1.28625 1.29014 1.31299 1.31933 1.33697 1.34907 1.35752 1.36170 1.36422 1.37340 1.38091 1.39177 1.40636 1.40915 1.42246 1.42580 1.43125 1.44467 1.45844 1.46285 1.47954 1.48461 1.50846 1.51980 1.54254 1.55006 1.57725 1.58109 1.59358 1.60020 1.62289 1.63003 1.64042 1.64605 1.65250 1.67510 1.69504 1.70901 1.72824 1.73827 1.74893 1.75740 1.82270 1.83991 1.85286 1.88455 2.00077 2.00481 2.01279 2.02068 2.04259 2.04424 2.05006 2.05654 2.09720 2.15022 2.17133 2.25109 2.28356 2.30201 2.31431 2.32706 2.33362 2.35988 2.38566 2.39757 2.43416 2.46233 2.47790 2.59948 2.61986 2.64244 2.66004 2.66402 2.67561 2.70875 2.72082 2.73092 2.76323 2.78737 2.79293 2.81861 2.85934 2.90733 2.92550 3.07576 3.08162 3.09585 3.09863 3.10667 3.12333 3.12758 3.13273 3.14282 3.15697 3.16319 3.17398 3.18309 3.19544 3.24970 3.29155 3.30647 3.31200 3.31589 3.32178 3.33710 3.34696 3.36354 3.46279 3.59354 3.65110 3.68364 3.69421 3.71783 3.73092 3.75081 3.77993 3.80107 3.80332 3.81519 3.82667 3.83849 3.84624 3.88669 3.89764 3.90235 3.90538 3.92443 3.93987 3.95012 3.95275 3.96584 3.96957 3.98584 4.10609 4.26439 4.27396 4.39776 4.65494 4.66598 4.98868 4.99632 5.01291 5.02073 5.03679 5.04034 5.06864 5.12441 5.36931 5.39657 5.40443 5.41374 5.42006 5.48011 5.49542 5.60422 5.61844 5.65594 5.66393 5.67186 5.67668 5.68411 5.72000 5.82855 6.31173 6.33537 6.35811 6.41059 6.42717 6.44528 6.47122 6.62333 6.62881 14.58764 49.87357 49.88057 49.90877 49.92232 49.92396 49.93413 49.96325 49.99072 66.82829 66.84608 66.85759 1-A. -3.6880 7.8426 4.8469 9.9298 -68.6363 -82.3172 -72.9870 6.5390 -4.5476 1.4331 6.0105 -7.6704 1.6599 6.5390 -4.5476 1.4331 -89.4654 60.9617 -14.0831 -8.9557 18.2840 74.3753 9.4819 -0.7996 35.8418 5.6839 -1883.3268 -1358.1621 -497.7227 -44.9683 -106.6030 112.3295 85.8081 20.7254 -13.6062 -536.3368 -310.8798 -341.0635 31.9577 -32.4065 14.3760 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; 0.000000 1.394316 0.000000 1.413714 2.298720 0.000000 1.409553 2.307360 2.304458 0.000000 1.491670 2.336140 2.390200 2.348046 0.000000 2.123173 2.538116 2.761470 3.260430 1.028270 0.000000 2.160355 3.278672 2.675477 2.709201 1.037155 1.666401 0.000000 3.095419 4.149243 3.504448 1.849980 3.685033 4.691245 3.549886 0.000000 3.028517 4.166199 1.896314 3.395818 3.531116 3.962805 3.215614 3.661503 0.000000 3.505384 4.733292 3.653661 3.798129 2.533752 2.962751 1.499388 4.000584 3.388807 0.000000 3.790208 4.974957 3.617770 4.319693 2.906488 3.087214 1.974396 4.630051 3.123367 0.980872 0.000000 3.404653 3.412466 3.730987 4.685464 2.549510 1.522322 3.025021 6.180041 4.876404 4.012380 3.852641 0.000000 3.575385 3.724305 3.509722 4.917900 2.916174 1.993980 3.218965 6.325889 4.425352 4.019164 3.633907 0.991516 0.000000 3.673150 5.016461 3.701178 3.663993 3.038640 3.663514 2.049883 3.435759 3.096485 0.983703 1.550381 4.834655 4.786739 0.000000 4.152093 4.259679 4.530572 5.332334 3.044085 2.073586 3.319697 6.704854 5.485615 4.059354 3.897421 0.965973 1.561202 4.978404 0.000000 4.008900 5.109291 4.263941 2.816562 4.496643 5.501570 4.200036 0.971197 4.043228 4.348052 4.975537 6.986898 7.087439 3.613663 7.460821 0.000000 4.522763 5.548581 4.998265 3.253308 4.846823 5.872054 4.555939 1.536737 4.908964 4.675284 5.425547 7.387553 7.594180 3.984760 7.791112 0.965583 0.000000 3.913173 5.105721 2.852565 4.176169 4.218883 4.634574 3.705814 4.114200 0.970567 3.477023 3.096809 5.490746 4.975591 3.054636 5.993731 4.296136 5.153810 0.000000 3.979274 5.294537 3.205655 3.976550 4.157010 4.728013 3.500310 3.566099 1.535637 3.054214 2.883122 5.761387 5.377041 2.406394 6.187864 3.605439 4.405955 0.979726 0.000000 4.267499 4.617651 3.592794 5.558826 3.954483 3.302488 4.001504 6.738792 3.925101 4.437990 3.744487 2.706045 1.718556 5.019880 3.141846 7.390252 8.052246 4.291733 4.927393 0.000000 4.196104 4.832076 3.451128 5.351154 3.791172 3.314784 3.590567 6.302452 3.367378 3.743238 2.946184 3.064638 2.169643 4.264350 3.391184 6.862163 7.528852 3.574169 4.153683 0.983871 0.000000 3.982063 4.245709 3.114586 5.263356 4.020021 3.493482 4.183153 6.481416 3.555940 4.771717 4.145153 3.108438 2.201625 5.223030 3.751622 7.153798 7.878763 4.033435 4.774667 0.965651 1.546026 0.000000 4.426612 5.814356 4.210162 3.991648 4.325093 5.097640 3.510594 2.993777 3.093012 2.755830 3.085428 6.351096 6.211832 1.778664 6.626570 2.727895 3.237969 2.794234 1.825048 6.165414 5.372584 6.164859 0.000000 5.382991 6.769305 5.162456 4.891223 5.215317 5.968960 4.349857 3.707527 3.924258 3.396763 3.696297 7.188671 7.039396 2.437225 7.393542 3.237886 3.601888 3.466666 2.499191 6.937475 6.090466 6.982871 0.964888 0.000000 4.189118 5.525685 4.139804 3.465523 4.292753 5.186911 3.637083 2.146433 3.311472 3.226055 3.721439 6.562414 6.517057 2.300617 6.912826 1.753342 2.288146 3.233294 2.329421 6.608837 5.906695 6.516830 0.985730 1.565507 0.000000 4.513842 5.543584 3.796649 5.308765 3.980014 3.870673 3.334760 5.751770 2.946445 2.788674 1.831692 4.140471 3.493676 3.097169 4.288092 6.096517 6.733726 2.728983 3.037623 2.754032 1.772759 3.154077 4.069859 4.628194 4.799384 0.000000 4.249775 5.368074 3.351899 4.896611 4.009729 4.099484 3.375467 5.175814 2.115944 2.892838 2.091586 4.606128 3.976009 2.907766 4.909879 5.463255 6.182975 1.761197 2.170294 3.168913 2.248648 3.283145 3.489753 4.083927 4.183545 0.988130 0.000000 5.473355 6.506488 4.720136 6.222114 4.906292 4.771951 4.205630 6.528344 3.678116 3.440156 2.475239 4.921182 4.238462 3.683245 4.957812 6.780590 7.407963 3.256802 3.535125 3.338079 2.385022 3.802541 4.512129 4.906589 5.345352 0.965310 1.564380 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:.0529,-1.6862,-.2845;.7934,-2.8356,-.558;.228,-.7429,-1.3228;-1.3168,-1.9932,-.1563;.5254,-1.131,1.0168;1.5485,-1.0523,1.0827;.1224,-.2178,1.2985;-3.0002,-1.2334,-.0505;-.531,.9698,-1.6175;-.3324,1.1338,1.7615;.273,1.7508,1.2978;3.063,-.8985,1.0978;3.2204,-.1873,.4251;-1.2174,1.3315,1.3802;3.364,-.5345,1.9404;-3.832,-.7329,-.0199;-4.3131,-1.0932,.7358;-.8212,1.8957,-1.5956;-1.5448,1.8997,-.9351;3.3035,1.0338,-.7814;2.5817,1.6533,-.5298;3.0087,.6308,-1.6079;-2.6977,1.7,.4656;-3.3293,2.3717,.7497;-3.2097,.8692,.3268;1.2335,2.6591,.03;.5112,2.5246,-.6307;1.3721,3.6124,.0923; 0.6273554 0.4780351 0.3446280 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= 1.58D-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 -1.45096413e+00 3.08551724e+00 1.90692692e+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 0.000405032 0.007513027 0.003379476 -0.002433219 0.000036522 -0.010168456 -0.005977713 -0.004746320 0.005651403 0.008967450 -0.003022464 0.003919750 -0.000647974 0.001373673 -0.000390343 0.003055208 -0.002900485 0.001581521 0.000834462 -0.001572673 -0.003769918 -0.001650694 0.001084160 -0.005374150 0.000311911 -0.002401122 -0.002686957 0.000095042 0.001825384 0.002261671 -0.001320212 -0.000109927 -0.000258941 -0.000603174 0.001134971 -0.002231333 -0.000620688 -0.000166188 -0.000135318 0.000096592 -0.000965108 0.000765698 -0.000585572 0.002802391 0.000317789 -0.000096808 -0.002254540 0.001129046 0.002832282 0.001349759 0.001127607 -0.002182671 -0.000193437 0.001381937 0.002965960 0.001274183 0.000818902 -0.001867341 0.000913443 -0.001432636 0.000257787 0.000114304 0.002873493 0.000811060 -0.002902699 -0.001536224 -0.002204893 0.000163339 -0.000717672 0.000481493 0.000174364 0.002869061 0.000665468 -0.000294736 0.000074625 0.000401560 0.001098890 -0.001219927 0.000053982 -0.000373228 0.000456218 -0.002044330 0.001044517 0.001313680 0.010168456 0.002608721 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558090933749 -936.558097037717 -0.000006103968 -936.558096988992 0.000000048725 -936.558097141575 -0.000000152583 -936.558097142233 -0.000000000658 -936.558097142356 -0.000000000123 -936.558097142320 0.000000000035 -936.558097142 7 9.335203574946e+02 -4.097091737784e+03 1.288663831206e+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) PT23887.800S Fri May 5 10:41:00 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 0.980886 -0.464463 -0.397475 -0.426895 -0.933952 0.574121 0.568043 0.343984 0.295764 -0.758825 0.378061 -0.765335 0.446019 0.420897 0.329280 -0.655320 0.315865 -0.660518 0.392896 -0.673349 0.394041 0.297401 -0.803570 0.340202 0.454868 -0.766051 0.431704 0.341720 -0.00000 -24.65651 -24.65381 -24.64959 -19.16393 -19.13533 -19.13425 -19.13256 -19.13187 -19.12839 -19.12652 -19.12140 -6.87303 -1.21103 -1.16828 -1.16497 -1.06467 -1.03158 -1.02733 -1.02463 -1.01517 -1.01153 -1.00752 -1.00137 -0.59814 -0.58113 -0.55056 -0.54688 -0.54442 -0.54158 -0.53924 -0.53374 -0.53161 -0.52323 -0.50881 -0.50215 -0.44532 -0.44059 -0.42932 -0.42915 -0.41928 -0.41338 -0.40574 -0.40173 -0.40027 -0.39708 -0.38946 -0.37921 -0.37623 -0.37076 -0.33808 -0.33469 -0.33249 -0.33037 -0.32838 -0.32474 -0.32117 -0.00425 0.01741 0.02591 0.03295 0.05846 0.06224 0.07783 0.08182 0.09124 0.09945 0.12095 0.12545 0.12735 0.13064 0.13794 0.14700 0.14865 0.15493 0.16478 0.16599 0.17314 0.17535 0.18209 0.18740 0.19362 0.20146 0.20578 0.20855 0.20941 0.22266 0.22777 0.23194 0.24032 0.24570 0.24764 0.25459 0.25775 0.26566 0.26904 0.27030 0.27633 0.28126 0.28566 0.28919 0.29442 0.29883 0.30105 0.30845 0.31158 0.32179 0.33307 0.33796 0.34438 0.35064 0.36268 0.37324 0.37566 0.38749 0.40065 0.41506 0.43891 0.45314 0.46513 0.47400 0.48325 0.49149 0.50199 0.51116 0.51961 0.52431 0.54108 0.54877 0.56045 0.56549 0.57846 0.58507 0.59730 0.59962 0.60413 0.62406 0.63188 0.64023 0.65393 0.67389 0.67767 0.69314 0.72591 0.78202 0.94531 0.95380 0.96011 0.96430 0.97711 0.98638 0.99321 0.99770 1.01114 1.01338 1.01707 1.04247 1.05151 1.05341 1.06665 1.07007 1.08027 1.08163 1.09295 1.10638 1.11346 1.12129 1.12546 1.14210 1.16143 1.17377 1.23249 1.24325 1.25439 1.25598 1.28335 1.28779 1.29443 1.30127 1.31889 1.32795 1.33333 1.33510 1.35643 1.36147 1.37092 1.37870 1.38244 1.39599 1.39751 1.41387 1.42139 1.43031 1.44025 1.44355 1.45241 1.47038 1.48045 1.49359 1.49727 1.52372 1.53275 1.56514 1.57731 1.59117 1.59321 1.61412 1.61937 1.62450 1.63493 1.64478 1.66678 1.68670 1.70690 1.71934 1.73343 1.75238 1.77583 1.81945 1.84167 1.84602 1.86129 1.99676 2.00660 2.00920 2.03209 2.04303 2.04810 2.05087 2.09104 2.11332 2.19393 2.21607 2.25634 2.27344 2.28362 2.30407 2.33779 2.34918 2.37049 2.38478 2.41527 2.42645 2.42968 2.47432 2.55902 2.58239 2.59455 2.62446 2.63809 2.68935 2.69863 2.72137 2.72534 2.72907 2.77958 2.78786 2.80287 2.84921 2.90188 2.91975 3.06953 3.07658 3.08983 3.09951 3.11641 3.12308 3.13393 3.13663 3.14384 3.15125 3.16184 3.16698 3.17724 3.18922 3.23793 3.27997 3.30435 3.30790 3.31499 3.32415 3.32807 3.33508 3.36559 3.45665 3.62657 3.66490 3.70242 3.71316 3.71890 3.72250 3.73926 3.77696 3.79041 3.79881 3.80645 3.80810 3.83046 3.83446 3.87550 3.88858 3.90544 3.91222 3.92448 3.93169 3.93399 3.94271 3.95047 3.95840 3.97106 4.08175 4.23584 4.24946 4.39464 4.65087 4.67431 4.98310 5.00135 5.00789 5.01665 5.02497 5.04660 5.07094 5.10034 5.35802 5.38392 5.39828 5.40099 5.43728 5.46122 5.48348 5.56375 5.63848 5.64968 5.65859 5.66707 5.67503 5.68026 5.73607 5.77784 6.30158 6.32309 6.35053 6.39440 6.43214 6.45135 6.46268 6.64887 6.67314 14.55936 49.86964 49.88266 49.89807 49.91652 49.92469 49.92885 49.94858 49.98246 66.82728 66.83999 66.84496 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 1.018846 -0.436584 -0.423313 -0.460359 -0.901352 0.568322 0.595264 0.367100 0.304512 -0.775282 0.367170 -0.761098 0.440334 0.423385 0.330328 -0.697117 0.325387 -0.669698 0.377084 -0.675171 0.388687 0.300039 -0.791507 0.349590 0.434104 -0.742297 0.395644 0.347982 -0.00000 -1.07081937e+00 3.23303469e+00 2.03038104e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7218 8.2176 5.1607 10.0781 -64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356 8.8274 -3.3952 -5.4322 2.6173 -6.9928 0.9356 -97.9602 104.6368 3.8933 -24.8081 17.8522 68.5259 25.0410 -15.5656 22.5622 -0.7647 -1892.7106 -1177.5747 -524.9374 -74.5218 -121.2131 63.1876 32.8764 6.6511 8.2875 -492.3944 -318.9451 -342.2138 16.6410 -35.0464 13.2166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5580971 1.951E-9 2.047E-5 5.3996587,-5.9444828,0.544824,-1.4305704,5.3689728,0.9541101 C01 [X(B1F3H16O8)] -0.6397699 1.6450073 3.5505296 0.000037062 0.000002775 0.000013371 0.000014797 0.000029631 -0.000018465 -0.000000878 0.000008371 -0.000004583 0.000000141 0.000013895 0.000008033 -0.000017393 0.000021763 0.000049226 -0.000035915 0.000026155 -0.000014579 0.000013139 -0.000002914 -0.000045953 0.000020035 0.000008251 -0.000040177 0.000022784 -0.000004028 -0.000014595 -0.000013981 0.000003435 0.000031724 -0.000021147 -0.000016379 0.000011568 0.000003247 0.000012259 0.000022044 -0.000013377 -0.000000186 0.000009315 -0.000004222 -0.000021805 0.000011132 -0.000004183 0.000006074 0.000012482 -0.000021498 0.000034385 0.000029876 0.000006323 0.000008464 0.000002207 -0.000010202 -0.000004371 -0.000001408 0.000043252 -0.000021357 0.000016687 -0.000004260 -0.000002159 -0.000032986 0.000008760 -0.000022190 0.000012243 0.000002487 -0.000013360 0.000002166 -0.000037049 0.000009706 -0.000037095 -0.000011076 -0.000014210 0.000007066 0.000043131 -0.000024503 -0.000002176 0.000012410 -0.000036767 0.000019399 -0.000032224 0.000002360 -0.000037653 -0.000000164 -0.000003295 -0.000008869 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; Gaussian 16 GINC-CIBELES2-053 LAMSABHI Optimization 8h2O-BF3/ CONF46 water 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; Optimization 8h2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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/water/CONF46/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 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 25 19 27 23 21 22 26 24 25 27 28 1.3943 1.4137 1.4096 1.4917 1.0283 1.0372 1.5223 1.4994 0.9712 0.9706 0.9809 0.9837 1.8317 0.9915 0.966 1.7186 1.7787 0.9656 1.7533 0.9797 1.7612 1.825 0.9839 0.9657 1.7728 0.9649 0.9857 0.9881 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 25 25 19 27 27 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 109.8926 110.7552 108.0425 109.4198 110.6793 108.0277 113.545 116.2054 107.5696 103.5261 109.5305 104.2157 102.928 110.9001 105.7868 105.0177 99.9718 111.2834 103.8831 97.2832 100.8312 103.4387 106.8347 104.935 83.7773 122.5231 109.2751 124.2891 108.1992 106.7475 109.6347 90.6843 121.3514 105.5185 118.1338 106.4136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 18 20 16 18 5 5 10 12 10 18 20 16 18 6 7 11 13 14 19 21 25 27 6 7 11 13 14 19 21 25 27 12 10 26 20 23 23 26 23 26 12 10 26 20 23 23 26 23 26 2 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.8973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4205 166.886 173.7547 175.5085 170.7409 176.03 169.4258 166.1635 176.516 185.5667 170.9467 178.1896 187.1554 175.1778 176.6527 177.7979 184.6591 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 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 7 14 14 14 6 6 15 15 8 8 8 17 17 17 9 9 9 27 27 27 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 24 25 19 24 25 21 27 28 21 27 28 21 22 21 22 14 19 24 14 19 24 14 24 25 14 24 25 11 21 28 11 21 28 11 27 28 11 27 28 48.5957 174.1492 -71.7656 53.7879 168.4606 -65.9859 -84.2215 26.765 43.554 154.5405 67.2556 179.7117 -61.5258 50.9303 -72.5592 161.8594 33.5997 35.2703 -90.311 141.4293 -20.7405 84.2901 -168.3707 -131.9634 -26.9329 80.4063 43.9993 -65.429 -71.4773 179.0944 -30.2338 56.6146 -166.3756 79.1868 166.0352 -56.955 65.1312 -170.9182 -42.2015 -33.4449 90.5057 -140.7776 -72.7463 35.8671 165.8274 31.8351 140.4486 -89.5912 -11.8334 -107.7873 132.3218 98.9891 3.0351 -116.8558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00079 0.00097 0.00144 0.00204 0.00211 0.00228 0.00283 0.00388 0.00434 0.00534 0.00599 0.00671 0.00687 0.00709 0.00869 0.00911 0.00967 0.01015 0.01031 0.01055 0.01158 0.01254 0.01282 0.01393 0.01464 0.01540 0.01555 0.01580 0.01639 0.01826 0.01962 0.02091 0.02129 0.02162 0.02270 0.02500 0.02764 0.02857 0.03385 0.03442 0.03918 0.04293 0.04746 0.05199 0.05608 0.05810 0.06573 0.06761 0.07207 0.07697 0.09097 0.09664 0.14400 0.16557 0.18975 0.22830 0.27033 0.28717 0.30788 0.33745 0.33986 0.39259 0.41255 0.41761 0.43883 0.44630 0.45280 0.45665 0.46753 0.49553 0.49917 0.52390 0.52542 0.52572 0.52649 0.52771 0.92949 Angle between quadratic step and forces= 66.90 degrees. 1 2 3 0.00214026 0.00000498 0.00000000 0.00000207 0.00000066 0.00000066 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 A49 A50 A51 A52 A53 A54 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 D49 D50 D51 D52 D53 D54 2.63488 2.67153 2.66367 2.81885 1.94315 1.95994 2.87677 2.83343 1.83530 1.83411 1.85358 1.85893 3.46140 1.87369 1.82542 3.24760 3.36119 1.82469 3.31334 1.85141 3.32818 3.44884 1.85925 1.82482 3.35003 1.82337 1.86276 1.86730 1.82417 1.91799 1.93304 1.88570 1.90974 1.93172 1.88544 1.98173 2.02817 1.87744 1.80687 1.91167 1.81891 1.79643 1.93557 1.84633 1.83290 1.74484 1.94226 1.81310 1.69791 1.75984 1.80535 1.86462 1.83146 1.46219 2.13843 1.90721 2.16925 1.88843 1.86310 1.91349 1.58274 2.11798 1.84165 2.06182 1.85727 3.12235 3.18384 2.91271 3.03259 3.06320 2.97999 3.07230 2.95704 2.90010 3.08079 3.23875 2.98358 3.10999 3.26648 3.05743 3.08317 3.10316 3.22291 0.84815 3.03948 -1.25255 0.93878 2.94019 -1.15167 -1.46994 0.46714 0.76016 2.69724 1.17383 3.13656 -1.07383 0.88890 -1.26640 2.82498 0.58643 0.61558 -1.57622 2.46841 -0.36199 1.47114 -2.93862 -2.30320 -0.47007 1.40336 0.76793 -1.14195 -1.24751 3.12579 -0.52768 0.98811 -2.90380 1.38207 2.89786 -0.99405 1.13675 -2.98308 -0.73655 -0.58372 1.57962 -2.45703 -1.26966 0.62600 2.89423 0.55563 2.45129 -1.56366 -0.20653 -1.88124 2.30945 1.72768 0.05297 -2.03952 0.00002 0.00001 -0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00005 0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00004 -0.00011 0.00011 0.00045 -0.00064 -0.00160 0.00205 0.00002 0.00001 0.00004 0.00001 -0.00105 0.00004 0.00000 -0.00012 -0.00059 -0.00000 -0.00149 0.00014 0.00113 -0.00184 0.00004 0.00001 0.00012 0.00001 0.00014 -0.00011 -0.00001 0.00004 0.00004 -0.00008 0.00005 -0.00013 0.00007 0.00024 -0.00029 0.00025 -0.00096 -0.00021 -0.00004 0.00072 -0.00026 0.00012 0.00012 0.00104 0.00128 -0.00012 0.00009 0.00155 -0.00201 0.00074 -0.00010 0.00005 -0.00027 0.00043 -0.00225 0.00233 0.00010 0.00319 -0.00006 -0.00179 -0.00195 -0.00018 0.00021 0.00002 -0.00047 -0.00010 -0.00022 0.00035 0.00015 -0.00052 -0.00069 -0.00100 0.00071 0.00012 0.00104 -0.00042 -0.00039 -0.00101 -0.00046 0.00028 0.00046 0.00268 0.00300 0.00276 0.00308 0.00273 0.00305 -0.00204 -0.00277 -0.00183 -0.00257 -0.00138 -0.00087 -0.00165 -0.00115 0.00050 0.00330 0.00302 -0.00051 0.00229 0.00200 0.00321 0.00127 0.00147 0.00359 0.00166 0.00185 0.00188 0.00255 0.00193 0.00260 -0.00143 -0.00081 -0.00158 -0.00054 0.00008 -0.00069 0.00088 -0.00036 0.00069 0.00061 -0.00064 0.00041 -0.00132 0.00192 0.00086 -0.00133 0.00191 0.00085 -0.00292 -0.00314 -0.00192 -0.00304 -0.00326 -0.00203 0.00005 0.00004 -0.00011 0.00011 0.00045 -0.00064 -0.00160 0.00205 0.00002 0.00001 0.00004 0.00002 -0.00105 0.00004 0.00000 -0.00012 -0.00059 -0.00000 -0.00149 0.00014 0.00113 -0.00184 0.00004 0.00001 0.00012 0.00001 0.00014 -0.00011 -0.00001 0.00004 0.00004 -0.00008 0.00005 -0.00013 0.00007 0.00024 -0.00029 0.00025 -0.00096 -0.00021 -0.00004 0.00072 -0.00026 0.00012 0.00012 0.00104 0.00128 -0.00012 0.00009 0.00155 -0.00201 0.00074 -0.00010 0.00005 -0.00027 0.00043 -0.00225 0.00232 0.00010 0.00319 -0.00006 -0.00179 -0.00196 -0.00018 0.00021 0.00002 -0.00047 -0.00010 -0.00022 0.00035 0.00015 -0.00052 -0.00069 -0.00101 0.00071 0.00013 0.00104 -0.00042 -0.00039 -0.00101 -0.00046 0.00028 0.00046 0.00268 0.00300 0.00276 0.00308 0.00273 0.00305 -0.00204 -0.00277 -0.00183 -0.00257 -0.00138 -0.00087 -0.00165 -0.00115 0.00050 0.00330 0.00302 -0.00051 0.00229 0.00200 0.00321 0.00128 0.00147 0.00359 0.00166 0.00185 0.00188 0.00255 0.00193 0.00260 -0.00143 -0.00082 -0.00158 -0.00054 0.00008 -0.00068 0.00088 -0.00036 0.00069 0.00061 -0.00063 0.00041 -0.00132 0.00192 0.00086 -0.00133 0.00191 0.00085 -0.00293 -0.00314 -0.00192 -0.00304 -0.00326 -0.00203 2.63493 2.67158 2.66356 2.81895 1.94360 1.95930 2.87517 2.83548 1.83531 1.83412 1.85362 1.85894 3.46035 1.87374 1.82543 3.24748 3.36059 1.82468 3.31185 1.85156 3.32931 3.44700 1.85928 1.82483 3.35015 1.82339 1.86290 1.86718 1.82416 1.91802 1.93309 1.88562 1.90979 1.93159 1.88551 1.98198 2.02787 1.87770 1.80591 1.91146 1.81887 1.79715 1.93532 1.84645 1.83302 1.74588 1.94355 1.81298 1.69800 1.76138 1.80333 1.86535 1.83137 1.46224 2.13816 1.90764 2.16700 1.89076 1.86320 1.91668 1.58268 2.11619 1.83969 2.06165 1.85748 3.12236 3.18336 2.91261 3.03237 3.06355 2.98014 3.07178 2.95635 2.89909 3.08150 3.23888 2.98462 3.10958 3.26608 3.05642 3.08271 3.10344 3.22337 0.85083 3.04248 -1.24979 0.94186 2.94292 -1.14862 -1.47198 0.46436 0.75833 2.69467 1.17245 3.13569 -1.07548 0.88776 -1.26589 2.82828 0.58944 0.61507 -1.57394 2.47041 -0.35878 1.47241 -2.93715 -2.29961 -0.46841 1.40521 0.76981 -1.13940 -1.24558 3.12839 -0.52911 0.98730 -2.90538 1.38153 2.89794 -0.99474 1.13764 -2.98344 -0.73587 -0.58312 1.57899 -2.45662 -1.27098 0.62792 2.89510 0.55430 2.45320 -1.56281 -0.20946 -1.88439 2.30753 1.72464 0.04972 -2.04155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.009662 0.002140 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.084027e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 938.3666723233 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) -0.0292073958 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394316 0.000000 1.413714 2.298720 0.000000 1.409553 2.307360 2.304458 0.000000 1.491670 2.336140 2.390200 2.348046 0.000000 2.123173 2.538116 2.761470 3.260430 1.028270 0.000000 2.160355 3.278672 2.675477 2.709201 1.037155 1.666401 0.000000 3.095419 4.149243 3.504448 1.849980 3.685033 4.691245 3.549886 0.000000 3.028517 4.166199 1.896314 3.395818 3.531116 3.962805 3.215614 3.661503 0.000000 3.505384 4.733292 3.653661 3.798129 2.533752 2.962751 1.499388 4.000584 3.388807 0.000000 3.790208 4.974957 3.617770 4.319693 2.906488 3.087214 1.974396 4.630051 3.123367 0.980872 0.000000 3.404653 3.412466 3.730987 4.685464 2.549510 1.522322 3.025021 6.180041 4.876404 4.012380 3.852641 0.000000 3.575385 3.724305 3.509722 4.917900 2.916174 1.993980 3.218965 6.325889 4.425352 4.019164 3.633907 0.991516 0.000000 3.673150 5.016461 3.701178 3.663993 3.038640 3.663514 2.049883 3.435759 3.096485 0.983703 1.550381 4.834655 4.786739 0.000000 4.152093 4.259679 4.530572 5.332334 3.044085 2.073586 3.319697 6.704854 5.485615 4.059354 3.897421 0.965973 1.561202 4.978404 0.000000 4.008900 5.109291 4.263941 2.816562 4.496643 5.501570 4.200036 0.971197 4.043228 4.348052 4.975537 6.986898 7.087439 3.613663 7.460821 0.000000 4.522763 5.548581 4.998265 3.253308 4.846823 5.872054 4.555939 1.536737 4.908964 4.675284 5.425547 7.387553 7.594180 3.984760 7.791112 0.965583 0.000000 3.913173 5.105721 2.852565 4.176169 4.218883 4.634574 3.705814 4.114200 0.970567 3.477023 3.096809 5.490746 4.975591 3.054636 5.993731 4.296136 5.153810 0.000000 3.979274 5.294537 3.205655 3.976550 4.157010 4.728013 3.500310 3.566099 1.535637 3.054214 2.883122 5.761387 5.377041 2.406394 6.187864 3.605439 4.405955 0.979726 0.000000 4.267499 4.617651 3.592794 5.558826 3.954483 3.302488 4.001504 6.738792 3.925101 4.437990 3.744487 2.706045 1.718556 5.019880 3.141846 7.390252 8.052246 4.291733 4.927393 0.000000 4.196104 4.832076 3.451128 5.351154 3.791172 3.314784 3.590567 6.302452 3.367378 3.743238 2.946184 3.064638 2.169643 4.264350 3.391184 6.862163 7.528852 3.574169 4.153683 0.983871 0.000000 3.982063 4.245709 3.114586 5.263356 4.020021 3.493482 4.183153 6.481416 3.555940 4.771717 4.145153 3.108438 2.201625 5.223030 3.751622 7.153798 7.878763 4.033435 4.774667 0.965651 1.546026 0.000000 4.426612 5.814356 4.210162 3.991648 4.325093 5.097640 3.510594 2.993777 3.093012 2.755830 3.085428 6.351096 6.211832 1.778664 6.626570 2.727895 3.237969 2.794234 1.825048 6.165414 5.372584 6.164859 0.000000 5.382991 6.769305 5.162456 4.891223 5.215317 5.968960 4.349857 3.707527 3.924258 3.396763 3.696297 7.188671 7.039396 2.437225 7.393542 3.237886 3.601888 3.466666 2.499191 6.937475 6.090466 6.982871 0.964888 0.000000 4.189118 5.525685 4.139804 3.465523 4.292753 5.186911 3.637083 2.146433 3.311472 3.226055 3.721439 6.562414 6.517057 2.300617 6.912826 1.753342 2.288146 3.233294 2.329421 6.608837 5.906695 6.516830 0.985730 1.565507 0.000000 4.513842 5.543584 3.796649 5.308765 3.980014 3.870673 3.334760 5.751770 2.946445 2.788674 1.831692 4.140471 3.493676 3.097169 4.288092 6.096517 6.733726 2.728983 3.037623 2.754032 1.772759 3.154077 4.069859 4.628194 4.799384 0.000000 4.249775 5.368074 3.351899 4.896611 4.009729 4.099484 3.375467 5.175814 2.115944 2.892838 2.091586 4.606128 3.976009 2.907766 4.909879 5.463255 6.182975 1.761197 2.170294 3.168913 2.248648 3.283145 3.489753 4.083927 4.183545 0.988130 0.000000 5.473355 6.506488 4.720136 6.222114 4.906292 4.771951 4.205630 6.528344 3.678116 3.440156 2.475239 4.921182 4.238462 3.683245 4.957812 6.780590 7.407963 3.256802 3.535125 3.338079 2.385022 3.802541 4.512129 4.906589 5.345352 0.965310 1.564380 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:.0529,-1.6862,-.2845;.7934,-2.8356,-.558;.228,-.7429,-1.3228;-1.3168,-1.9932,-.1563;.5254,-1.131,1.0168;1.5485,-1.0523,1.0827;.1224,-.2178,1.2985;-3.0002,-1.2334,-.0505;-.531,.9698,-1.6175;-.3324,1.1338,1.7615;.273,1.7508,1.2978;3.063,-.8985,1.0978;3.2204,-.1873,.4251;-1.2174,1.3315,1.3802;3.364,-.5345,1.9404;-3.832,-.7329,-.0199;-4.3131,-1.0932,.7358;-.8212,1.8957,-1.5956;-1.5448,1.8997,-.9351;3.3035,1.0338,-.7814;2.5817,1.6533,-.5298;3.0087,.6308,-1.6079;-2.6977,1.7,.4656;-3.3293,2.3717,.7497;-3.2097,.8692,.3268;1.2335,2.6591,.03;.5112,2.5246,-.6307;1.3721,3.6124,.0923; 0.6273554 0.4780351 0.3446280 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= 1.58D-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 -936.558097142342 -936.558097142 1 9.335203541061e+02 -4.097091742425e+03 1.288663839235e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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. 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= 4.01D+01 9.93D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.64D+00 1.59D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.76D-02 2.21D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.71D-05 9.17D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.90D-07 4.31D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.72D-10 1.30D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.68D-13 5.33D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.00D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.458 -1.019 105.805 -0.979 0.818 99.095 102.198 -1.314 99.854 -1.365 1.013 93.237 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7530.700S Fri May 5 10:56:43 2023 -24.65651 -24.65381 -24.64959 -19.16393 -19.13533 -19.13425 -19.13256 -19.13187 -19.12839 -19.12652 -19.12140 -6.87303 -1.21103 -1.16828 -1.16497 -1.06467 -1.03158 -1.02733 -1.02463 -1.01517 -1.01153 -1.00752 -1.00137 -0.59814 -0.58113 -0.55056 -0.54688 -0.54442 -0.54158 -0.53924 -0.53374 -0.53161 -0.52323 -0.50881 -0.50215 -0.44532 -0.44059 -0.42932 -0.42915 -0.41928 -0.41338 -0.40574 -0.40173 -0.40027 -0.39708 -0.38946 -0.37921 -0.37623 -0.37076 -0.33808 -0.33469 -0.33249 -0.33037 -0.32838 -0.32474 -0.32117 -0.00425 0.01741 0.02591 0.03295 0.05846 0.06224 0.07783 0.08182 0.09124 0.09945 0.12095 0.12545 0.12735 0.13064 0.13794 0.14700 0.14865 0.15493 0.16478 0.16599 0.17314 0.17535 0.18209 0.18740 0.19362 0.20146 0.20578 0.20855 0.20941 0.22266 0.22777 0.23194 0.24032 0.24570 0.24764 0.25459 0.25775 0.26566 0.26904 0.27030 0.27633 0.28126 0.28566 0.28919 0.29442 0.29883 0.30105 0.30845 0.31158 0.32179 0.33307 0.33796 0.34438 0.35065 0.36268 0.37324 0.37566 0.38749 0.40065 0.41506 0.43891 0.45314 0.46513 0.47400 0.48325 0.49149 0.50199 0.51116 0.51961 0.52431 0.54108 0.54877 0.56045 0.56549 0.57846 0.58507 0.59730 0.59962 0.60413 0.62406 0.63188 0.64023 0.65393 0.67389 0.67767 0.69314 0.72591 0.78202 0.94531 0.95380 0.96011 0.96430 0.97711 0.98638 0.99321 0.99770 1.01114 1.01338 1.01707 1.04247 1.05151 1.05341 1.06665 1.07007 1.08027 1.08163 1.09295 1.10638 1.11346 1.12129 1.12546 1.14210 1.16143 1.17377 1.23249 1.24325 1.25439 1.25598 1.28335 1.28779 1.29443 1.30127 1.31889 1.32795 1.33333 1.33510 1.35643 1.36147 1.37092 1.37870 1.38244 1.39599 1.39751 1.41387 1.42139 1.43031 1.44025 1.44355 1.45241 1.47038 1.48045 1.49359 1.49727 1.52372 1.53275 1.56514 1.57731 1.59117 1.59321 1.61412 1.61937 1.62450 1.63493 1.64478 1.66678 1.68670 1.70690 1.71934 1.73343 1.75238 1.77583 1.81945 1.84167 1.84602 1.86129 1.99676 2.00660 2.00920 2.03209 2.04303 2.04810 2.05087 2.09104 2.11332 2.19393 2.21607 2.25634 2.27344 2.28362 2.30407 2.33779 2.34918 2.37049 2.38478 2.41527 2.42646 2.42968 2.47432 2.55902 2.58239 2.59455 2.62446 2.63809 2.68935 2.69863 2.72137 2.72534 2.72907 2.77958 2.78786 2.80287 2.84921 2.90188 2.91975 3.06953 3.07658 3.08983 3.09951 3.11641 3.12308 3.13393 3.13663 3.14384 3.15125 3.16184 3.16698 3.17724 3.18922 3.23793 3.27997 3.30435 3.30790 3.31499 3.32415 3.32807 3.33508 3.36559 3.45665 3.62657 3.66490 3.70242 3.71316 3.71890 3.72250 3.73926 3.77696 3.79041 3.79881 3.80645 3.80810 3.83046 3.83446 3.87550 3.88858 3.90544 3.91222 3.92448 3.93169 3.93399 3.94271 3.95047 3.95840 3.97106 4.08175 4.23584 4.24946 4.39464 4.65087 4.67431 4.98310 5.00135 5.00789 5.01665 5.02497 5.04660 5.07094 5.10034 5.35802 5.38392 5.39828 5.40099 5.43728 5.46122 5.48348 5.56375 5.63848 5.64968 5.65859 5.66707 5.67503 5.68026 5.73607 5.77784 6.30158 6.32309 6.35053 6.39440 6.43214 6.45135 6.46268 6.64887 6.67314 14.55936 49.86964 49.88266 49.89807 49.91652 49.92469 49.92885 49.94858 49.98246 66.82728 66.83999 66.84496 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 1.018846 -0.436584 -0.423313 -0.460359 -0.901352 0.568322 0.595264 0.367100 0.304512 -0.775282 0.367170 -0.761098 0.440334 0.423385 0.330328 -0.697117 0.325387 -0.669698 0.377084 -0.675171 0.388687 0.300039 -0.791507 0.349590 0.434104 -0.742297 0.395644 0.347982 -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 1.018846 -0.436584 -0.423313 -0.460359 0.262234 0.015274 0.009564 -0.004630 0.011898 0.013555 -0.007813 0.001330 -0.00000 -1.07081930e+00 3.23303451e+00 2.03038101e+00 1.09457655e+02 -1.01928964e+00 1.05804746e+02 -9.78959639e-01 8.17941001e-01 9.90947622e+01 -0.0006 -0.0005 0.0003 0.3736 10.2167 15.6583 22.2629 30.1306 42.0094 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 21.6660 29.9605 41.8381 43.2335 56.7036 64.3899 72.3170 81.2283 94.5516 105.4892 141.4283 150.3868 168.7102 192.3780 195.6200 199.0612 223.7979 241.8247 248.0833 253.4290 263.6873 271.7481 274.3309 277.9998 310.8361 330.4972 348.4353 358.3876 374.0314 385.6618 426.4221 448.8386 483.0282 497.3433 501.9342 507.3849 536.5523 560.0081 586.5795 598.0418 642.5975 686.6979 716.7940 742.5331 746.5813 805.9125 842.3150 883.4055 939.6289 981.3163 1020.8875 1046.6879 1179.8156 1323.9997 1599.3304 1605.9252 1616.4952 1628.5531 1634.0249 1645.5990 1667.9789 1729.7529 2371.3235 2610.0271 3260.4379 3315.4354 3360.5569 3425.4584 3437.0795 3501.6195 3522.6365 3699.8746 3724.7217 3817.5127 3823.8511 3829.0683 3832.7279 3833.7870 7.1161 7.2370 6.0501 7.6174 6.8872 5.6114 6.3511 6.5590 7.7096 6.9826 6.1233 6.0202 2.8255 5.4325 4.3477 5.7799 5.8281 3.2380 2.4702 2.7739 3.0315 1.1197 1.5044 4.5745 1.1070 1.2635 1.6068 4.2713 2.3145 1.2721 1.0707 1.1424 1.1703 5.3814 4.3631 8.4618 1.0469 1.2010 1.0650 1.0677 1.0430 1.0425 1.0776 2.8388 1.4041 1.0768 1.0574 1.0380 9.9043 9.5326 3.4913 1.1865 1.1238 1.1175 1.0785 1.0741 1.0727 1.0733 1.0687 1.0723 1.0682 1.0621 1.1318 1.0631 1.0672 1.0663 1.0658 1.0654 1.0617 1.0698 1.0626 1.0545 1.0671 1.0662 1.0668 1.0671 1.0715 1.0697 0.0020 0.0038 0.0062 0.0084 0.0130 0.0137 0.0196 0.0255 0.0406 0.0458 0.0722 0.0802 0.0474 0.1185 0.0980 0.1349 0.1720 0.1116 0.0896 0.1050 0.1242 0.0487 0.0667 0.2083 0.0630 0.0813 0.1149 0.3232 0.1908 0.1115 0.1147 0.1356 0.1609 0.7843 0.6476 1.2835 0.1776 0.2219 0.2159 0.2250 0.2538 0.2896 0.3262 0.9222 0.4611 0.4121 0.4420 0.4773 5.1521 5.4085 2.1439 0.7659 0.9216 1.1542 1.6254 1.6321 1.6515 1.6771 1.6812 1.7109 1.7511 1.8724 3.7499 4.2671 6.6841 6.9060 7.0915 7.3657 7.3896 7.7283 7.7688 8.5050 8.7226 9.1545 9.1901 9.2182 9.2734 9.2634 2.3189 2.7067 5.5790 3.3094 8.0773 1.8680 2.4686 3.2893 0.6378 2.2830 11.7978 24.2664 42.8516 34.0746 13.0512 47.6817 81.2900 10.1134 188.2266 123.3890 129.0928 114.5667 116.5816 65.4097 130.9611 145.4285 76.6993 81.9067 266.8768 81.5838 192.3806 203.3270 173.3989 11.0163 29.1508 56.5755 45.2955 128.2637 76.0486 38.0324 271.9478 185.7015 73.2064 201.3509 293.7311 238.2651 209.6014 163.0150 603.9143 595.7000 320.8051 408.1726 442.0162 51.5981 101.1830 232.4908 95.3594 201.7743 37.9440 130.4510 100.1695 171.0136 3678.8305 2352.2878 1518.4569 1146.1704 1306.0875 1061.9712 783.6194 798.3269 874.0800 376.2522 488.4558 176.5205 133.9210 102.6056 112.8773 233.5879 0.01 0.03 -0.08 -0.07 -0.04 -0.02 0.18 0.00 -0.08 -0.02 0.15 -0.18 -0.03 -0.00 -0.05 -0.04 -0.02 -0.01 -0.03 0.00 -0.06 -0.14 -0.09 0.31 0.09 -0.05 -0.06 -0.03 0.00 -0.06 -0.02 0.01 -0.04 -0.03 -0.03 0.05 0.00 -0.00 0.09 -0.02 0.00 -0.08 -0.06 -0.07 0.08 -0.14 -0.09 0.42 0.02 -0.01 0.56 0.04 -0.06 -0.06 0.03 -0.10 -0.09 0.09 0.06 0.16 0.05 0.04 0.10 0.20 0.10 0.10 -0.01 -0.04 -0.10 0.04 0.02 -0.11 -0.05 -0.04 0.08 -0.01 0.02 -0.03 0.01 -0.01 -0.04 -0.04 0.03 -0.03 -0.02 -0.04 0.05 -0.19 -0.16 0.11 0.08 -0.14 -0.02 -0.06 0.15 0.11 0.08 -0.01 -0.01 0.09 0.02 -0.10 0.07 -0.03 0.02 -0.12 0.05 -0.09 0.12 -0.11 0.06 0.00 -0.05 0.04 -0.01 -0.01 0.08 0.08 0.03 -0.24 0.05 0.10 -0.17 0.01 -0.08 0.02 0.18 -0.09 -0.23 -0.13 0.04 -0.16 -0.18 0.04 -0.19 0.10 -0.12 0.04 0.07 -0.12 0.01 0.06 0.27 0.01 0.03 0.22 0.06 0.13 0.40 -0.07 0.03 -0.05 -0.02 0.07 0.01 -0.06 -0.04 0.00 -0.07 -0.04 0.07 0.11 -0.00 -0.01 0.08 -0.14 0.09 0.10 -0.05 -0.04 -0.01 0.01 0.01 -0.06 -0.17 -0.02 -0.01 -0.02 -0.13 0.08 -0.00 -0.02 -0.03 0.00 -0.06 -0.04 0.04 0.01 -0.05 0.06 0.02 -0.00 -0.14 -0.02 -0.05 0.10 0.03 -0.07 0.06 0.03 -0.12 -0.00 -0.13 -0.03 0.04 -0.03 0.08 0.07 0.03 -0.01 0.03 -0.28 0.02 0.07 0.04 -0.00 0.05 0.02 -0.03 -0.12 -0.01 -0.07 -0.07 0.03 -0.02 0.19 0.16 0.32 0.09 0.11 0.15 0.52 0.30 0.13 0.03 0.04 0.07 0.02 0.01 0.10 0.04 0.03 0.05 -0.05 0.06 -0.17 -0.06 0.01 -0.16 -0.11 0.07 -0.19 -0.06 -0.08 0.00 0.05 -0.00 -0.02 -0.22 -0.08 -0.03 -0.02 -0.22 0.09 -0.04 -0.00 -0.04 -0.04 0.03 -0.07 -0.07 -0.02 -0.05 0.07 -0.07 0.18 0.18 0.10 -0.04 -0.11 -0.03 -0.03 -0.05 -0.01 0.07 -0.04 0.05 -0.09 -0.04 0.06 -0.08 -0.06 0.02 -0.12 -0.03 0.04 -0.09 0.08 -0.04 0.19 0.15 0.08 0.28 0.25 0.13 -0.01 0.16 0.13 -0.12 -0.01 0.10 -0.04 0.04 0.12 0.06 -0.10 0.16 -0.04 0.02 0.07 -0.25 0.01 0.06 -0.24 0.06 0.03 -0.13 0.08 0.07 0.22 0.13 0.09 0.15 0.06 0.07 0.27 0.02 -0.11 -0.07 0.03 -0.12 0.01 0.08 -0.14 -0.08 0.01 -0.10 -0.14 -0.05 -0.08 -0.05 -0.05 -0.02 -0.01 -0.06 -0.09 -0.05 0.15 0.20 -0.02 -0.03 -0.16 0.08 0.03 -0.08 0.03 0.03 -0.07 0.05 -0.07 0.16 0.10 -0.10 0.14 0.07 0.02 0.02 0.10 -0.20 0.25 0.11 0.17 0.24 0.05 0.18 0.18 0.03 -0.02 -0.16 -0.00 0.00 -0.07 0.02 -0.14 0.08 -0.00 -0.12 0.09 0.01 -0.21 0.02 0.05 0.08 0.22 0.12 0.08 0.24 0.09 0.08 0.22 0.11 -0.12 0.06 0.01 -0.10 -0.03 -0.00 -0.20 0.07 -0.02 -0.03 -0.00 -0.03 -0.01 0.00 0.00 -0.05 -0.04 -0.07 -0.02 -0.02 -0.01 -0.03 0.05 -0.06 -0.04 0.13 -0.05 -0.09 0.01 -0.02 -0.02 0.02 -0.01 -0.12 -0.07 0.04 -0.09 -0.01 0.04 -0.06 -0.05 0.03 -0.05 0.22 0.06 0.07 0.12 -0.01 -0.08 0.03 0.05 -0.17 0.33 0.05 -0.02 0.01 -0.00 -0.03 -0.02 -0.02 -0.04 -0.04 0.09 -0.04 -0.01 0.09 0.32 0.06 -0.09 0.23 -0.04 -0.13 0.45 0.05 -0.13 -0.10 0.03 0.07 -0.12 0.01 0.05 -0.07 0.02 0.05 0.12 -0.26 0.00 0.08 -0.22 0.04 0.12 -0.26 0.02 -0.05 -0.02 -0.06 -0.06 -0.04 0.02 -0.08 -0.11 -0.15 -0.05 -0.02 -0.02 -0.04 0.07 -0.11 -0.04 0.02 -0.05 0.03 0.11 -0.13 -0.08 -0.12 -0.06 0.12 0.02 0.09 0.17 0.12 -0.05 0.14 0.15 -0.05 -0.05 0.10 0.16 -0.03 0.07 0.14 0.14 0.10 -0.01 -0.23 0.20 0.19 -0.07 -0.11 -0.06 -0.10 -0.14 -0.08 0.10 0.01 0.16 0.10 -0.05 0.16 -0.04 -0.05 0.02 0.05 0.07 0.01 -0.19 -0.13 0.11 0.04 -0.18 0.12 0.04 -0.17 0.10 0.03 -0.16 0.07 0.15 0.24 -0.04 0.11 0.16 0.01 0.12 0.25 -0.12 -0.03 -0.02 0.01 -0.13 -0.03 -0.18 -0.08 0.07 0.08 -0.04 0.06 0.12 0.10 -0.15 0.02 0.09 -0.08 -0.01 0.10 -0.15 0.06 -0.10 -0.01 0.04 0.02 0.09 -0.19 0.10 -0.17 -0.01 0.09 -0.17 -0.02 0.09 0.22 0.21 0.05 0.17 0.15 0.10 -0.19 -0.03 -0.18 0.41 0.23 -0.08 0.01 0.01 -0.10 0.08 0.03 -0.00 0.08 -0.17 0.03 0.04 -0.14 -0.01 0.03 -0.00 -0.03 0.01 -0.02 -0.05 -0.09 0.07 0.17 -0.08 -0.07 0.25 -0.04 0.04 0.08 -0.03 -0.05 -0.06 -0.05 -0.02 -0.03 0.01 -0.06 -0.06 -0.05 0.07 -0.05 -0.05 0.08 0.01 -0.01 0.04 0.10 0.10 0.24 -0.06 -0.10 -0.16 -0.20 -0.19 0.20 -0.19 -0.11 0.12 -0.12 -0.13 0.11 -0.02 -0.08 -0.06 0.09 0.08 0.03 0.10 -0.00 -0.03 0.13 -0.07 -0.08 -0.24 0.09 -0.13 -0.24 0.05 -0.16 0.10 0.02 -0.02 -0.13 0.08 -0.17 -0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.04 0.06 -0.00 0.05 0.04 0.02 0.09 0.12 -0.11 0.08 0.14 -0.15 0.20 0.24 -0.21 0.09 -0.08 0.04 0.10 -0.10 0.08 0.08 -0.08 0.02 0.10 0.09 -0.10 0.06 0.11 -0.06 0.07 0.09 -0.04 -0.05 0.08 -0.02 0.04 0.11 0.07 -0.07 0.01 -0.09 -0.03 -0.00 -0.05 -0.10 0.15 -0.04 -0.10 0.10 -0.02 -0.07 0.14 0.06 -0.01 -0.08 -0.03 0.06 -0.08 -0.25 0.08 0.09 0.31 0.07 0.05 0.24 -0.10 -0.02 -0.05 -0.06 -0.02 -0.04 0.08 0.06 0.26 -0.04 -0.06 -0.05 0.02 -0.03 -0.01 0.02 0.01 0.00 0.04 -0.09 -0.18 0.10 -0.15 -0.12 -0.02 0.02 0.01 -0.06 -0.03 0.02 0.02 0.06 -0.03 0.29 -0.16 0.01 0.30 -0.07 -0.17 0.23 -0.12 0.01 -0.11 -0.14 0.06 -0.06 -0.18 0.00 -0.12 -0.14 0.00 -0.02 -0.00 -0.00 -0.16 -0.12 0.11 0.07 -0.08 -0.05 -0.05 0.10 -0.01 -0.02 0.03 -0.02 -0.02 0.02 -0.01 -0.02 0.03 -0.02 0.39 -0.03 -0.04 -0.12 0.30 -0.23 -0.02 0.00 -0.02 -0.02 -0.01 -0.03 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.03 0.00 0.01 0.33 -0.12 0.00 0.40 -0.19 0.01 -0.12 0.30 -0.07 -0.08 0.18 -0.02 0.01 -0.00 0.00 -0.01 -0.03 -0.01 0.04 -0.00 -0.01 0.01 -0.04 0.02 -0.08 -0.16 0.11 0.13 -0.12 0.00 -0.02 -0.04 0.02 -0.03 0.11 0.01 0.07 -0.06 0.14 -0.05 0.07 0.00 -0.15 0.05 -0.15 -0.05 0.13 0.06 -0.05 0.12 0.06 0.01 -0.02 0.01 0.03 -0.01 -0.01 0.02 -0.04 0.03 0.35 -0.00 -0.02 0.09 -0.30 0.26 -0.01 0.03 0.04 -0.01 0.02 0.05 -0.06 0.02 -0.01 -0.05 0.02 -0.01 -0.00 0.04 0.03 -0.08 0.02 -0.00 0.29 -0.10 -0.00 0.35 -0.16 0.01 0.10 -0.29 0.12 0.05 -0.18 0.05 -0.02 -0.02 0.02 -0.00 0.02 0.00 -0.01 -0.00 0.01 -0.05 0.01 -0.07 -0.17 -0.00 -0.30 0.05 -0.06 -0.06 0.03 0.03 -0.05 0.01 -0.13 -0.00 -0.04 0.05 -0.19 -0.02 0.04 0.02 0.00 0.05 0.03 -0.03 0.03 0.00 -0.02 0.03 0.00 -0.04 0.06 0.01 -0.06 0.03 0.02 -0.06 0.11 -0.02 0.05 0.03 -0.01 0.08 -0.09 0.03 -0.09 -0.07 -0.18 -0.09 -0.03 -0.13 0.02 -0.02 0.01 0.03 -0.03 0.02 -0.11 -0.08 -0.20 0.05 -0.03 0.01 0.04 0.02 0.01 0.01 -0.06 -0.05 0.09 -0.09 -0.12 0.07 0.02 -0.15 0.02 0.01 -0.03 0.05 0.01 0.02 -0.06 -0.01 0.01 0.02 -0.05 0.14 0.15 -0.20 0.77 0.00 -0.04 0.14 -0.00 0.01 0.07 0.07 0.03 -0.01 -0.05 0.01 0.15 0.02 -0.03 -0.02 -0.01 -0.04 -0.06 0.02 -0.02 -0.01 0.02 -0.01 0.03 0.05 -0.04 -0.01 0.07 0.02 -0.01 -0.02 -0.16 0.07 -0.00 -0.01 0.01 0.05 0.01 -0.09 -0.22 -0.03 0.28 -0.20 -0.01 0.37 -0.02 -0.02 0.01 0.03 -0.04 0.00 -0.18 -0.03 0.18 -0.02 -0.03 0.01 -0.02 -0.04 -0.00 -0.03 -0.08 -0.03 0.00 -0.00 -0.20 0.03 0.04 -0.18 0.11 -0.08 -0.05 0.17 -0.00 -0.08 0.06 -0.11 -0.01 -0.05 0.04 0.08 -0.04 -0.04 0.30 -0.03 0.04 0.06 0.10 0.26 -0.07 0.10 0.15 -0.02 0.13 0.27 -0.31 0.04 0.00 0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.03 0.02 0.05 0.05 -0.00 -0.01 0.09 0.07 -0.04 -0.01 -0.06 0.00 -0.02 0.01 0.03 0.02 0.04 -0.03 -0.11 -0.03 0.02 -0.09 -0.04 0.04 -0.10 0.11 -0.13 -0.16 0.16 -0.13 -0.09 -0.04 -0.05 -0.04 0.07 -0.13 -0.01 0.02 0.00 -0.05 0.01 -0.02 0.13 0.07 0.04 0.09 0.10 -0.01 -0.19 -0.02 0.20 -0.25 -0.01 0.09 0.06 0.12 0.05 0.02 -0.02 0.04 0.10 -0.11 0.44 0.00 -0.01 0.04 0.09 -0.14 -0.17 0.02 -0.12 -0.11 0.33 -0.16 -0.39 0.01 -0.02 -0.00 -0.02 -0.03 -0.04 0.02 0.00 0.01 0.01 -0.01 0.01 0.03 -0.03 -0.00 0.05 -0.02 -0.02 0.08 -0.03 -0.03 0.01 -0.09 -0.02 0.06 -0.04 -0.07 0.21 0.13 0.01 0.19 0.08 -0.11 -0.06 0.04 -0.04 -0.07 0.04 -0.04 0.18 0.16 0.13 -0.09 0.05 -0.03 -0.07 -0.22 -0.04 -0.05 -0.34 -0.08 0.10 -0.02 -0.22 0.08 0.11 -0.25 -0.05 0.00 0.05 -0.03 0.01 0.10 -0.08 0.05 0.03 -0.18 0.23 0.13 -0.28 0.13 0.13 -0.08 0.19 0.12 0.01 -0.10 0.12 0.11 0.00 -0.01 0.01 -0.11 0.28 -0.06 -0.01 -0.02 -0.04 0.00 0.05 -0.04 0.01 0.02 -0.06 -0.03 -0.10 -0.08 0.00 0.02 -0.13 -0.08 0.07 -0.05 0.02 0.06 0.02 -0.05 -0.07 0.01 0.01 -0.01 -0.03 -0.03 0.10 -0.05 -0.04 0.07 0.24 -0.11 0.13 0.17 -0.06 0.20 -0.03 -0.03 0.10 0.24 -0.15 0.15 -0.02 -0.12 -0.02 0.06 -0.15 0.01 0.22 0.08 0.09 0.13 0.15 -0.02 -0.03 0.19 -0.11 -0.12 0.09 -0.07 -0.13 -0.02 0.03 -0.02 0.11 0.02 -0.01 0.01 0.28 0.01 0.10 0.02 -0.08 -0.08 -0.20 -0.13 -0.20 -0.15 -0.06 -0.07 -0.39 -0.03 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 0.02 0.03 -0.03 -0.04 -0.06 -0.03 -0.01 0.02 -0.06 -0.02 0.01 -0.02 -0.00 0.00 -0.01 0.02 -0.02 0.03 -0.01 -0.10 -0.03 0.05 0.00 -0.00 0.03 0.04 0.14 0.01 0.01 0.08 0.09 0.08 -0.03 0.09 0.01 0.20 -0.09 0.03 0.03 0.08 0.02 0.02 0.09 0.02 -0.08 -0.05 -0.11 -0.01 -0.12 -0.03 -0.09 0.11 0.03 -0.06 0.12 0.15 -0.35 -0.06 0.21 -0.05 -0.09 0.06 -0.18 0.03 -0.52 -0.02 -0.11 -0.00 0.21 -0.05 0.03 0.21 0.04 0.03 0.40 -0.07 -0.05 -0.02 0.01 0.00 -0.00 0.01 0.04 -0.02 0.01 -0.00 -0.02 0.00 -0.04 -0.01 0.01 -0.00 -0.02 -0.01 -0.01 0.01 0.03 0.02 0.01 -0.03 -0.05 -0.19 -0.08 0.20 0.03 -0.03 0.03 0.08 -0.02 0.12 0.04 0.02 -0.01 0.01 0.05 0.00 0.08 -0.04 -0.10 0.04 -0.00 -0.01 -0.02 -0.08 -0.02 0.07 -0.07 0.04 -0.15 -0.07 0.03 -0.14 0.11 0.03 -0.03 0.02 0.03 -0.00 0.04 0.06 -0.12 -0.02 0.08 0.07 0.10 -0.15 0.26 -0.11 0.75 0.05 0.10 -0.04 0.11 0.01 0.04 0.08 0.01 0.08 0.18 0.00 -0.05 0.01 -0.04 -0.02 -0.03 -0.05 -0.07 0.03 -0.01 0.02 0.02 -0.04 0.00 0.03 -0.03 -0.00 0.04 -0.03 0.00 0.07 -0.05 -0.02 -0.04 -0.01 0.08 -0.04 -0.02 0.05 0.03 0.19 0.06 0.03 0.15 -0.01 -0.01 -0.03 0.03 0.01 -0.03 0.04 0.05 0.07 -0.04 -0.05 -0.03 0.05 0.04 0.13 0.02 -0.09 0.20 -0.02 0.03 0.01 -0.00 -0.03 0.08 -0.07 0.01 0.04 -0.03 -0.01 0.01 -0.00 -0.04 -0.01 0.00 -0.10 -0.11 -0.09 -0.03 -0.40 0.74 -0.02 -0.18 -0.03 -0.05 -0.04 0.03 -0.03 -0.06 0.01 -0.06 -0.04 0.02 -0.05 -0.01 -0.00 -0.03 -0.00 0.05 -0.04 0.03 0.04 -0.05 -0.05 -0.10 -0.02 0.01 0.01 -0.04 0.00 -0.04 0.01 0.03 0.02 0.01 0.04 -0.15 0.05 -0.01 0.04 0.02 0.01 0.02 0.00 0.03 0.01 0.19 0.11 -0.07 0.04 -0.01 -0.25 0.01 -0.01 0.03 0.08 0.42 -0.16 0.00 0.03 -0.00 0.20 0.09 0.16 0.04 -0.01 -0.01 0.01 0.01 -0.04 -0.00 -0.17 0.10 -0.05 -0.17 -0.05 0.50 0.28 -0.30 -0.05 -0.02 -0.00 -0.08 -0.08 0.05 -0.01 -0.05 -0.04 -0.06 0.05 0.03 -0.05 0.05 0.01 -0.02 0.04 -0.00 0.01 0.00 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 0.04 0.15 -0.37 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.01 -0.02 -0.01 -0.03 -0.00 -0.01 -0.00 0.04 0.04 0.01 -0.03 0.02 -0.00 -0.08 0.02 -0.04 0.00 -0.03 0.62 0.28 0.53 0.01 0.00 -0.01 0.01 0.03 -0.01 0.01 0.01 -0.00 0.03 0.03 0.02 -0.12 -0.12 0.11 -0.03 -0.02 0.01 -0.08 -0.08 0.04 0.01 -0.02 -0.12 0.00 -0.00 -0.01 0.01 -0.01 -0.02 -0.05 0.00 0.03 0.01 0.01 0.00 0.02 0.02 0.00 -0.00 -0.01 -0.03 0.01 0.03 0.03 0.00 -0.00 -0.00 0.00 -0.05 0.03 0.02 0.00 0.00 0.02 0.04 -0.05 0.02 -0.00 0.02 0.02 -0.03 0.00 0.02 -0.01 0.04 -0.02 -0.08 0.08 -0.08 -0.22 -0.07 0.03 -0.03 -0.00 -0.19 0.23 0.01 -0.00 0.01 -0.00 0.10 0.05 0.08 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.07 0.05 -0.04 -0.14 -0.02 -0.07 0.39 0.57 -0.45 -0.03 -0.01 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 -0.02 0.05 -0.00 0.01 0.03 0.06 0.02 0.23 -0.02 -0.09 0.01 -0.05 -0.02 -0.06 -0.08 -0.12 0.06 0.01 0.06 0.03 -0.07 0.03 0.02 0.00 0.00 0.02 0.03 0.02 -0.02 -0.02 -0.09 -0.00 0.04 -0.27 -0.02 0.00 0.04 -0.19 0.24 -0.08 -0.15 0.21 -0.07 0.04 -0.02 0.03 0.02 -0.08 -0.04 -0.17 0.25 -0.13 0.02 0.08 -0.01 -0.07 -0.10 -0.04 0.35 0.01 0.29 -0.04 -0.01 0.04 0.01 -0.01 0.10 -0.01 0.00 -0.01 -0.07 -0.06 -0.02 0.18 0.20 -0.18 0.22 0.05 0.08 0.26 0.18 -0.12 0.13 0.13 0.02 -0.03 -0.03 0.06 -0.01 -0.00 0.03 0.09 -0.04 -0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.12 -0.30 0.44 -0.05 -0.02 0.07 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.03 0.01 0.01 -0.00 0.02 -0.05 -0.04 -0.18 0.69 0.18 -0.00 -0.01 -0.00 0.00 0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.03 0.03 -0.18 -0.14 -0.01 0.18 -0.04 -0.19 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.04 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.03 0.02 0.03 -0.02 -0.09 -0.12 0.02 -0.01 0.01 -0.03 -0.05 -0.05 -0.04 0.00 0.03 -0.03 0.10 -0.02 0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.02 -0.03 -0.01 0.01 0.11 0.14 0.04 -0.07 0.19 -0.07 0.01 0.00 -0.00 0.02 -0.00 0.03 0.00 0.00 0.00 0.07 -0.01 -0.07 0.04 0.00 -0.03 -0.62 0.04 0.68 -0.00 -0.01 -0.01 0.02 0.03 -0.07 0.02 -0.07 -0.05 -0.01 0.03 0.05 -0.10 -0.02 0.06 -0.14 0.02 0.17 -0.11 -0.01 0.04 0.01 0.01 -0.00 0.07 0.02 0.05 0.02 0.01 0.01 0.04 -0.04 -0.02 0.01 0.06 0.02 0.00 0.12 0.10 0.02 0.03 0.01 0.74 -0.40 -0.05 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.02 0.00 -0.10 -0.05 -0.15 0.26 0.01 -0.11 -0.01 -0.00 -0.01 -0.00 -0.02 0.04 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.03 0.13 0.01 0.10 -0.02 0.10 0.01 0.03 0.02 -0.15 -0.07 -0.01 0.11 0.11 0.08 0.05 -0.19 0.03 0.01 0.23 -0.13 0.00 0.20 -0.04 -0.06 0.24 -0.08 -0.02 0.02 -0.07 0.22 0.05 0.22 0.04 -0.11 0.03 0.01 -0.10 -0.00 -0.06 0.00 0.03 0.03 0.06 0.12 0.02 -0.10 0.09 0.29 -0.32 0.05 -0.02 0.02 0.01 0.02 -0.05 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.03 0.01 -0.01 -0.11 -0.02 -0.16 0.23 0.04 -0.12 -0.03 0.00 -0.02 -0.00 0.01 0.01 -0.05 0.01 0.00 0.03 -0.00 -0.05 -0.04 0.25 -0.02 -0.01 -0.03 0.41 -0.03 0.01 -0.00 -0.02 0.04 -0.08 0.13 -0.03 -0.02 -0.01 -0.05 0.11 -0.15 0.06 0.02 -0.18 0.04 0.02 -0.13 0.13 -0.01 0.01 0.02 -0.03 -0.21 -0.03 -0.30 0.03 -0.04 -0.00 0.06 0.01 0.10 0.05 -0.01 -0.03 -0.02 -0.12 -0.16 0.04 0.01 -0.00 -0.19 0.34 -0.09 -0.00 0.00 0.00 0.03 -0.02 0.01 -0.00 0.02 0.00 0.01 -0.02 0.02 0.02 -0.02 0.02 0.17 0.07 0.23 -0.29 0.12 0.06 -0.02 0.00 -0.01 -0.01 -0.01 0.03 -0.02 -0.00 0.01 0.01 0.01 0.02 0.06 -0.35 0.03 -0.21 0.07 -0.35 -0.02 -0.00 -0.00 0.02 0.03 -0.02 0.04 -0.03 -0.02 -0.02 -0.00 0.04 -0.05 -0.01 0.01 -0.05 -0.01 -0.06 -0.04 0.00 0.03 0.01 0.01 0.00 0.30 0.08 0.31 -0.00 0.01 0.02 -0.04 -0.04 -0.10 0.04 -0.02 -0.03 0.01 -0.01 -0.03 -0.03 -0.02 0.06 -0.41 0.22 0.03 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.10 -0.08 -0.06 0.01 -0.26 0.15 0.00 0.00 -0.01 0.02 0.00 0.02 -0.01 0.01 -0.00 -0.03 -0.01 -0.03 -0.07 0.44 -0.07 0.37 -0.09 0.30 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.03 -0.00 -0.01 -0.20 -0.26 -0.37 -0.15 -0.06 0.32 -0.01 -0.01 -0.01 0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.00 0.08 0.03 0.02 0.02 -0.01 -0.01 0.03 0.03 -0.04 -0.23 -0.11 0.00 -0.00 -0.01 -0.06 0.31 -0.08 0.00 -0.00 -0.00 0.02 0.01 0.04 -0.04 0.03 -0.00 0.03 0.02 0.00 -0.37 -0.30 -0.12 0.39 -0.20 -0.02 -0.01 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 -0.02 -0.02 0.00 -0.01 0.01 0.02 0.01 0.03 -0.00 0.01 -0.02 -0.01 0.02 -0.00 -0.01 -0.01 0.00 -0.03 -0.08 0.02 -0.01 -0.01 -0.04 -0.07 -0.07 -0.14 -0.04 -0.23 -0.01 0.00 -0.01 0.06 0.01 0.09 0.03 -0.01 -0.02 -0.00 0.18 0.17 0.03 0.06 -0.07 -0.30 -0.13 0.15 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.02 -0.05 -0.02 -0.04 0.02 0.00 -0.24 -0.04 -0.44 0.44 -0.35 0.02 0.00 0.01 0.00 -0.06 -0.05 0.01 0.07 -0.04 0.02 0.04 0.01 0.02 -0.02 -0.17 0.12 -0.24 0.05 0.01 0.01 -0.03 0.00 0.03 -0.02 -0.02 -0.00 -0.02 0.03 -0.01 0.03 -0.00 -0.03 0.03 -0.02 -0.03 0.02 -0.01 -0.03 0.04 -0.04 0.19 0.29 0.23 -0.25 -0.09 0.52 0.00 0.00 0.01 0.04 0.01 0.08 0.01 -0.00 -0.01 -0.00 0.03 0.03 0.03 0.00 -0.07 -0.05 -0.01 0.02 -0.01 -0.01 -0.01 0.02 -0.00 0.01 0.01 0.01 -0.02 -0.14 0.49 -0.19 -0.01 0.00 0.00 -0.03 0.01 -0.07 0.07 -0.05 0.00 -0.00 -0.05 0.01 0.14 0.15 -0.14 -0.19 0.09 -0.04 0.01 -0.00 0.01 0.01 -0.11 0.03 -0.12 0.02 -0.06 0.02 -0.19 -0.01 0.20 -0.16 -0.08 -0.07 -0.02 0.23 -0.07 0.18 0.01 -0.11 0.13 -0.17 -0.15 0.14 -0.07 -0.19 0.16 -0.25 -0.06 -0.11 -0.07 0.24 0.09 -0.40 0.01 -0.02 0.01 0.03 0.01 0.06 0.01 -0.00 -0.00 0.05 -0.04 -0.03 0.00 0.11 0.10 0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.00 0.01 0.10 -0.42 0.14 0.00 -0.00 0.00 -0.00 -0.02 0.04 -0.03 0.01 0.01 -0.01 0.03 -0.02 -0.08 -0.11 0.13 0.11 -0.06 0.05 0.00 0.00 -0.01 -0.04 0.07 0.01 0.04 -0.01 0.07 0.16 0.03 -0.03 -0.07 -0.17 -0.01 -0.14 0.08 -0.07 0.26 0.05 -0.01 -0.15 0.03 0.13 -0.20 0.06 0.25 -0.19 0.10 0.04 -0.01 0.02 0.00 -0.04 -0.02 -0.11 0.01 -0.01 0.00 0.11 -0.05 0.09 0.02 -0.03 -0.02 -0.17 -0.14 -0.18 0.05 0.11 -0.04 -0.07 0.38 -0.16 -0.02 0.01 -0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.03 -0.06 -0.04 -0.00 0.04 0.02 -0.16 -0.05 -0.23 0.15 -0.42 0.18 -0.01 -0.00 -0.00 -0.02 -0.02 0.01 0.01 -0.02 0.03 0.02 0.01 0.00 -0.05 -0.01 0.08 -0.04 0.01 0.04 -0.06 -0.03 -0.30 0.07 -0.07 0.23 0.07 0.31 -0.09 0.01 -0.01 0.23 -0.16 -0.26 -0.25 -0.22 -0.21 -0.13 -0.12 -0.35 -0.19 0.05 0.08 0.07 0.07 -0.00 0.15 -0.02 0.05 0.01 0.11 -0.07 0.03 0.03 0.03 0.01 0.02 0.06 0.04 0.05 0.18 -0.07 0.19 -0.11 0.01 0.00 -0.00 -0.00 0.02 0.01 0.01 0.01 -0.02 -0.00 -0.03 0.03 -0.05 0.01 -0.02 -0.00 0.09 0.03 0.12 -0.10 0.16 -0.05 0.00 -0.01 0.00 0.05 0.02 0.01 -0.03 0.01 0.04 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.02 0.00 0.00 0.02 0.01 0.01 -0.00 -0.01 -0.00 -0.04 -0.08 -0.03 0.34 0.12 0.16 -0.02 -0.00 -0.01 0.35 -0.06 0.41 -0.01 -0.00 0.01 -0.01 -0.05 -0.05 0.21 0.26 -0.40 0.06 0.05 -0.04 0.00 -0.00 -0.01 0.01 0.07 0.03 -0.01 0.01 -0.00 -0.19 -0.18 -0.21 0.01 0.00 0.00 0.03 0.02 0.03 -0.06 0.01 0.02 -0.01 0.00 0.01 0.01 0.03 -0.01 0.00 -0.03 0.14 -0.00 -0.01 -0.02 -0.20 -0.05 0.21 -0.11 0.00 -0.02 -0.02 -0.00 -0.01 0.01 0.02 0.01 0.02 0.00 0.01 -0.05 -0.01 0.00 0.04 -0.01 -0.04 0.04 -0.05 0.08 0.05 -0.03 -0.02 0.02 0.03 0.02 -0.16 -0.05 -0.09 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.03 -0.02 0.04 -0.16 -0.33 -0.33 -0.01 -0.02 0.01 0.43 0.43 -0.32 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.05 -0.01 0.00 0.04 0.01 -0.17 -0.10 -0.11 0.08 -0.35 0.18 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 0.01 0.07 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.00 0.01 0.03 -0.02 -0.03 -0.02 0.01 0.31 0.56 0.34 -0.10 -0.03 -0.20 -0.01 -0.01 -0.00 0.13 -0.07 0.09 0.00 0.00 -0.00 0.05 0.01 0.01 0.06 0.16 -0.07 -0.03 -0.03 0.02 -0.04 -0.00 -0.01 0.03 -0.15 -0.03 0.01 -0.01 0.01 0.01 -0.05 0.01 0.00 -0.00 -0.00 0.00 -0.03 0.05 -0.03 0.04 -0.01 0.02 0.02 -0.00 -0.31 -0.29 -0.00 0.28 -0.13 -0.08 -0.01 0.00 -0.01 -0.04 0.11 0.00 0.10 -0.02 0.10 -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 -0.05 0.03 0.04 0.03 -0.03 0.11 0.19 0.11 0.54 0.19 0.32 0.01 0.00 -0.01 -0.20 0.14 -0.11 0.00 -0.00 0.00 -0.09 -0.01 -0.02 -0.12 -0.11 0.24 0.04 0.05 -0.04 -0.01 -0.00 -0.00 0.01 -0.07 -0.02 -0.03 0.02 -0.02 0.04 -0.15 0.06 -0.01 0.00 0.00 0.02 0.08 -0.11 0.05 -0.07 0.02 0.01 0.01 -0.01 -0.13 -0.14 0.03 0.12 -0.04 -0.07 0.02 -0.01 0.02 0.03 -0.27 0.06 -0.26 0.05 -0.26 -0.00 -0.00 0.00 -0.00 0.00 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 -0.03 -0.02 0.01 -0.01 -0.02 -0.02 0.08 0.02 0.12 -0.01 -0.00 0.00 0.20 -0.08 0.17 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.11 0.15 -0.21 0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.02 -0.02 -0.00 -0.03 0.56 0.17 0.61 -0.00 0.00 0.00 -0.00 0.02 -0.05 0.03 -0.04 0.01 -0.02 -0.01 0.00 0.02 0.02 0.01 -0.04 0.03 -0.15 -0.02 -0.00 0.00 0.18 -0.03 -0.19 -0.05 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.19 0.11 0.11 0.08 -0.04 0.00 0.00 -0.00 -0.06 -0.02 -0.06 -0.00 -0.00 0.00 -0.03 0.11 0.11 0.02 -0.01 0.00 -0.48 0.16 0.05 0.02 -0.08 -0.08 0.03 0.06 -0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.00 0.01 -0.02 0.00 -0.02 -0.00 -0.02 0.01 0.37 0.55 -0.36 -0.04 0.03 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.06 -0.02 -0.02 0.00 -0.03 0.11 -0.01 0.17 -0.05 0.03 0.00 0.00 0.01 -0.01 0.02 0.00 -0.00 -0.02 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.01 0.11 -0.01 -0.17 -0.13 0.07 0.02 0.02 0.06 -0.01 0.00 0.06 -0.01 -0.00 0.00 0.12 -0.34 -0.29 0.00 -0.01 0.00 -0.04 -0.01 -0.01 -0.02 0.28 0.18 0.01 0.03 -0.02 -0.00 -0.00 -0.02 0.03 0.11 0.06 -0.00 0.00 -0.00 0.01 0.03 0.02 -0.01 -0.00 0.01 0.10 0.18 -0.14 0.02 -0.02 0.01 -0.01 -0.00 -0.03 0.05 0.04 -0.01 0.06 -0.16 0.66 -0.01 0.00 0.02 0.12 -0.04 -0.11 0.03 0.01 -0.11 0.01 -0.02 -0.01 0.08 -0.12 -0.03 0.02 0.11 -0.12 -0.16 -0.03 0.02 0.05 0.06 0.15 0.07 -0.02 0.10 0.16 0.20 0.00 0.03 0.03 0.06 -0.06 -0.03 0.03 0.01 -0.02 -0.01 -0.12 0.31 0.27 -0.01 0.00 -0.01 -0.01 0.03 0.02 -0.03 -0.06 0.05 -0.05 -0.02 0.02 -0.00 -0.01 -0.02 0.03 0.10 0.05 0.00 -0.00 -0.01 0.13 0.09 0.13 0.00 0.00 -0.00 -0.05 -0.09 0.07 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.00 0.02 -0.05 0.11 -0.18 0.69 0.00 -0.00 -0.01 0.02 0.03 -0.04 -0.02 -0.01 0.10 -0.00 0.01 -0.00 -0.04 0.06 0.01 -0.01 -0.05 0.05 0.07 0.01 -0.01 -0.04 -0.04 -0.05 -0.04 -0.22 -0.02 0.18 0.11 -0.22 0.01 0.02 0.04 -0.07 -0.02 0.02 0.01 -0.01 -0.02 -0.18 0.48 0.40 0.00 0.01 -0.00 -0.05 0.03 0.01 -0.05 -0.04 0.11 0.02 -0.02 0.00 -0.00 -0.00 -0.02 0.02 0.07 0.04 0.00 -0.00 -0.01 0.13 0.08 0.13 0.01 0.00 -0.01 -0.08 -0.15 0.12 -0.01 0.02 -0.01 -0.00 0.00 -0.02 0.00 0.02 -0.03 0.07 -0.13 0.48 0.00 -0.01 -0.02 -0.05 0.05 0.03 -0.02 -0.01 0.14 0.01 -0.01 0.01 -0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.02 -0.01 0.02 0.02 0.16 -0.04 -0.11 -0.04 -0.11 -0.02 -0.03 -0.03 -0.05 -0.02 -0.01 0.01 -0.02 -0.04 0.02 0.14 0.21 -0.00 -0.00 0.00 0.14 -0.06 -0.03 -0.13 0.54 0.57 0.00 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.05 0.04 0.04 -0.01 -0.00 0.01 0.09 0.14 -0.09 -0.02 0.01 0.00 -0.00 -0.02 -0.01 0.09 0.03 0.08 -0.11 0.08 -0.21 0.00 -0.01 -0.01 -0.22 0.05 0.22 0.04 -0.02 0.04 -0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 -0.01 0.23 -0.20 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.09 0.16 0.08 -0.02 0.01 0.01 0.64 -0.28 -0.13 0.03 -0.27 -0.18 0.03 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.03 -0.00 0.02 0.19 0.35 -0.27 0.03 -0.04 0.02 0.00 0.01 0.00 -0.03 -0.01 -0.03 0.04 -0.03 0.09 -0.01 -0.01 0.00 0.01 0.03 -0.02 0.04 -0.02 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 0.01 -0.01 -0.01 0.01 0.01 -0.02 -0.04 0.10 0.00 0.01 0.01 -0.06 -0.03 0.01 0.00 0.02 0.01 -0.03 -0.14 -0.23 0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.01 -0.22 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.23 0.12 0.23 0.01 -0.00 0.00 0.01 -0.00 0.02 -0.05 0.04 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 -0.02 0.03 -0.04 0.10 0.02 0.00 -0.01 -0.57 0.03 0.62 0.03 0.00 -0.06 0.21 0.09 0.77 0.02 -0.06 -0.05 0.01 0.10 -0.16 -0.07 -0.02 -0.03 -0.12 -0.14 -0.25 -0.01 -0.30 -0.07 -0.14 -0.04 -0.07 -0.00 -0.02 -0.01 -0.04 -0.02 -0.06 -0.01 0.05 0.02 -0.03 0.05 -0.01 0.04 0.01 0.00 0.22 -0.07 -0.05 -0.01 -0.03 -0.05 0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 0.03 0.05 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.04 0.01 0.03 0.02 -0.00 0.01 0.58 0.51 -0.24 -0.01 -0.05 0.01 -0.05 -0.13 0.13 -0.23 -0.08 0.03 -0.05 -0.06 -0.05 -0.05 0.09 0.29 -0.17 -0.12 0.09 0.00 -0.04 -0.03 0.04 0.03 0.07 0.01 0.01 -0.00 -0.05 0.14 0.09 0.01 0.00 -0.01 0.16 -0.03 -0.01 -0.00 -0.08 -0.03 -0.08 -0.01 0.03 -0.01 0.00 0.00 -0.03 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.27 0.33 0.02 0.09 -0.14 -0.03 0.01 -0.04 0.03 0.06 -0.00 -0.00 -0.01 0.00 -0.01 0.04 -0.59 -0.12 0.38 0.14 0.25 0.00 0.01 0.01 0.01 0.01 0.02 -0.02 -0.00 -0.01 0.09 -0.14 -0.05 -0.01 0.02 0.00 0.23 -0.10 -0.06 -0.04 0.25 0.15 0.04 -0.03 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 -0.01 0.00 0.00 0.02 0.04 -0.03 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.02 0.01 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.07 0.07 0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.02 -0.02 -0.01 0.57 -0.19 -0.37 -0.31 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 -0.09 0.27 0.19 0.01 -0.02 0.01 -0.33 0.12 0.06 -0.00 -0.15 -0.03 0.04 0.04 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.05 0.04 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.03 0.00 -0.03 -0.01 -0.00 0.03 0.02 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.03 -0.35 0.39 -0.09 -0.25 0.75 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.03 -0.01 0.13 0.14 -0.01 0.01 -0.01 0.18 -0.06 -0.03 -0.03 0.00 0.07 -0.07 -0.03 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 0.01 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.02 -0.08 0.04 0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.02 -0.00 0.10 0.80 -0.31 -0.11 -0.43 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.04 0.03 -0.01 0.00 0.00 -0.02 0.12 -0.01 -0.01 0.03 -0.07 -0.07 -0.12 -0.02 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.20 -0.35 0.54 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 -0.02 -0.00 -0.00 0.00 -0.02 0.05 -0.04 0.47 -0.42 0.10 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.00 0.00 0.16 0.15 0.01 0.23 -0.13 -0.09 0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.02 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.04 -0.05 0.00 0.00 -0.07 0.00 -0.01 0.01 -0.09 0.05 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.03 0.05 0.09 -0.06 -0.01 -0.03 0.02 0.00 -0.00 0.00 -0.05 0.04 -0.01 0.00 -0.01 0.01 -0.01 0.07 -0.01 0.02 -0.00 0.01 -0.14 -0.08 -0.23 -0.19 0.13 0.01 -0.01 -0.00 0.00 0.04 0.04 0.00 0.05 -0.03 -0.02 0.03 -0.05 0.03 -0.03 0.69 -0.08 -0.41 0.08 -0.38 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.10 0.17 -0.19 0.01 0.00 0.00 0.00 -0.01 0.01 -0.12 0.06 -0.07 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.04 0.10 -0.07 0.00 0.01 -0.01 0.00 -0.02 0.02 -0.18 0.13 -0.04 0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.04 0.02 0.06 0.05 -0.03 -0.00 -0.06 -0.00 0.01 0.40 0.38 0.04 0.58 -0.35 -0.19 -0.00 0.01 -0.00 -0.00 -0.09 0.02 0.05 -0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.04 0.07 0.02 0.03 -0.00 -0.01 0.01 0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.02 -0.04 -0.01 0.19 0.30 0.37 0.01 0.04 -0.01 0.11 0.32 -0.19 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.01 -0.04 0.00 -0.03 0.27 0.13 0.45 0.36 -0.22 -0.03 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.04 0.02 0.01 0.01 -0.02 0.01 -0.03 0.25 -0.01 -0.13 0.02 -0.13 -0.00 -0.00 0.00 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 0.03 0.06 0.09 0.03 0.03 0.00 0.00 -0.00 -0.02 -0.01 0.03 -0.00 0.00 -0.00 0.04 -0.02 0.01 -0.02 -0.04 -0.01 0.25 0.33 0.43 -0.02 -0.02 0.03 0.12 0.37 -0.21 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.03 -0.01 0.02 -0.24 -0.13 -0.39 -0.32 0.24 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.02 -0.01 -0.01 -0.00 0.01 -0.00 0.03 -0.15 0.00 0.08 -0.01 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.47 0.16 -0.45 0.00 -0.00 0.00 -0.03 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.05 0.03 -0.08 0.72 -0.09 0.00 -0.00 0.00 -0.02 -0.01 -0.04 -0.03 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 -0.00 0.01 -0.00 0.00 -0.10 0.01 0.05 -0.01 0.05 -0.00 0.00 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 0.05 0.04 0.05 0.04 -0.04 0.01 0.02 -0.01 0.03 0.01 -0.04 -0.02 0.04 -0.04 0.52 -0.27 0.32 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.27 -0.49 0.37 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 0.05 -0.02 -0.00 0.00 -0.00 0.01 0.00 0.02 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.10 0.09 0.00 0.15 -0.09 -0.03 0.00 -0.01 0.00 0.02 0.12 -0.04 -0.07 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 -0.04 -0.08 0.55 0.34 0.65 0.23 0.24 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.01 0.00 -0.00 -0.05 -0.05 -0.07 0.01 0.11 0.00 -0.06 -0.07 0.05 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -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 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 -0.06 -0.02 -0.38 -0.02 -0.00 -0.42 0.78 0.22 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.03 0.04 -0.03 -0.01 0.00 -0.00 -0.01 -0.03 0.02 -0.05 0.02 -0.02 -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 -0.00 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 -0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 -0.01 0.90 0.04 0.07 -0.18 0.34 0.12 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 0.02 0.06 -0.05 -0.02 0.01 -0.01 0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 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 0.01 0.00 0.00 -0.09 -0.01 -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 -0.01 -0.04 0.04 0.16 0.68 -0.66 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 -0.01 0.00 0.01 0.01 -0.01 -0.00 -0.15 0.13 0.06 -0.01 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.08 -0.01 -0.08 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 0.05 0.00 0.01 0.00 -0.00 -0.07 -0.07 0.05 -0.00 -0.01 0.01 0.03 0.11 -0.11 -0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.11 -0.01 -0.10 -0.01 0.01 0.00 0.13 -0.12 -0.05 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.03 0.05 0.01 -0.04 -0.00 -0.04 0.68 0.13 0.64 -0.02 -0.08 -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 -0.01 0.02 0.01 -0.05 0.03 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.27 -0.05 0.11 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 -0.02 -0.00 0.00 0.00 0.07 -0.00 -0.06 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.05 -0.01 0.05 -0.07 -0.03 0.49 0.79 0.14 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.16 0.15 -0.11 -0.00 -0.01 0.01 0.03 0.13 -0.13 0.06 -0.02 0.03 0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 0.04 -0.04 0.04 0.01 0.67 -0.59 -0.25 0.00 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.00 0.01 -0.13 -0.03 -0.11 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 0.05 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.05 0.02 -0.02 -0.11 -0.08 0.05 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.84 -0.16 0.33 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.18 0.01 0.15 0.00 -0.00 -0.00 -0.03 0.03 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.13 -0.22 -0.04 -0.00 -0.00 -0.00 0.05 0.01 0.05 -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 0.02 -0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.04 -0.04 0.02 0.60 0.59 -0.43 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.08 -0.03 0.05 -0.00 -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 -0.01 -0.00 -0.16 0.14 0.06 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.00 -0.01 -0.00 -0.01 0.12 0.02 0.12 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 0.00 0.01 -0.01 -0.00 -0.05 0.08 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.19 -0.04 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.00 0.04 0.71 -0.03 -0.63 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.00 -0.01 -0.08 -0.14 -0.03 0.01 0.00 0.01 -0.10 -0.02 -0.09 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.82 -0.48 -0.05 -0.01 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.04 -0.01 -0.16 -0.09 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 0.01 -0.02 -0.01 0.03 0.06 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 -0.03 0.02 0.00 -0.31 0.94 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.02 -0.06 -0.01 -0.06 -0.02 0.06 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.03 -0.01 -0.03 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -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 -0.02 -0.06 -0.02 -0.04 0.01 0.00 0.00 -0.00 0.31 0.35 0.87 -0.00 -0.00 0.00 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 0.04 0.05 0.11 -0.00 0.00 -0.00 0.00 -0.00 -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 0.01 0.00 0.02 -0.02 0.00 -0.00 0.00 -0.04 -0.05 -0.11 0.00 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 -0.05 -0.06 0.03 -0.00 0.28 0.42 0.84 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 0.01 0.02 0.16 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 -0.01 -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 0.01 -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 0.01 0.01 0.03 -0.02 -0.01 -0.05 -0.07 -0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 0.04 -0.01 0.04 0.16 0.97 0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.19 0.13 -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 -0.01 0.00 -0.00 0.00 0.00 0.00 0.04 0.01 -0.04 -0.40 -0.28 0.60 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 0.03 0.01 0.37 -0.42 -0.17 -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 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.12 0.08 -0.00 0.00 -0.00 0.00 -0.00 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 0.01 0.00 0.00 0.00 0.03 0.01 -0.03 -0.29 -0.20 0.44 -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 0.03 -0.04 -0.02 -0.52 0.57 0.24 0.05 0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 9 9 9 8 1 1 1 1 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 2876.74449 3775.33170 5236.78072 0.99998 0.00497 -0.00262 -0.00501 0.99987 -0.01551 0.00254 0.01552 0.99988 asymmetric 1 0.03011 0.02294 0.01654 0.62736 0.47804 0.34463 550406.6 31.17 43.11 60.20 62.20 81.58 92.64 104.05 116.87 136.04 151.78 203.48 216.37 242.74 276.79 281.45 286.40 322.00 347.93 356.94 364.63 379.39 390.98 394.70 399.98 447.22 475.51 501.32 515.64 538.15 554.88 613.53 645.78 694.97 715.57 722.17 730.01 771.98 805.73 843.96 860.45 924.55 988.01 1031.31 1068.34 1074.16 1159.53 1211.90 1271.02 1351.92 1411.90 1468.83 1505.95 1697.49 1904.94 2301.08 2310.57 2325.78 2343.12 2351.00 2367.65 2399.85 2488.73 3411.81 3755.25 4691.04 4770.17 4835.09 4928.47 4945.19 5038.05 5068.29 5323.29 5359.04 5492.55 5501.67 5509.18 5514.44 5515.96 0.209639 0.233321 0.234265 0.156097 -936.348458 -936.324777 -936.323832 -936.402000 146.411 80.605 164.518 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.409 144.633 74.643 90.150 1 0.593 1.985 6.475 2 0.594 1.984 5.832 3 0.594 1.980 5.170 4 0.595 1.980 5.105 5 0.596 1.975 4.569 6 0.597 1.971 4.318 7 0.598 1.967 4.089 8 0.600 1.962 3.861 9 0.603 1.953 3.564 10 0.605 1.945 3.350 11 0.615 1.912 2.784 12 0.618 1.902 2.667 13 0.625 1.881 2.450 14 0.634 1.850 2.205 15 0.636 1.846 2.174 16 0.637 1.841 2.142 17 0.649 1.805 1.928 18 0.658 1.776 1.789 19 0.662 1.766 1.744 20 0.665 1.757 1.707 21 0.670 1.739 1.637 22 0.675 1.725 1.585 23 0.677 1.721 1.569 24 0.679 1.714 1.546 25 0.700 1.653 1.358 26 0.713 1.615 1.258 27 0.726 1.578 1.173 28 0.733 1.558 1.129 29 0.745 1.525 1.063 30 0.754 1.501 1.017 31 0.788 1.413 0.870 32 0.808 1.363 0.799 33 0.839 1.288 0.702 34 0.853 1.256 0.665 35 0.857 1.246 0.653 36 0.863 1.234 0.640 37 0.892 1.169 0.573 38 0.916 1.118 0.524 39 0.944 1.060 0.473 40 0.956 1.036 0.453 0.158652e-71 -71.799553 -165.324581 0.424145e+25 24.627515 56.706948 0.484072e-86 -86.315090 -198.747841 1 0.956017e+01 0.980466 2.257606 2 0.691058e+01 0.839514 1.933053 3 0.494461e+01 0.694132 1.598297 4 0.478447e+01 0.679834 1.565375 5 0.364315e+01 0.561477 1.292848 6 0.320537e+01 0.505878 1.164827 7 0.285101e+01 0.454999 1.047675 8 0.253488e+01 0.403957 0.930146 9 0.217276e+01 0.337011 0.775998 10 0.194336e+01 0.288554 0.664421 11 0.143717e+01 0.157509 0.362677 12 0.134816e+01 0.129743 0.298744 13 0.119501e+01 0.077371 0.178154 14 0.103944e+01 0.016801 0.038686 15 0.102099e+01 0.009020 0.020770 16 0.100204e+01 0.000883 0.002034 17 0.882431e+00 -0.054319 -0.125074 18 0.810161e+00 -0.091428 -0.210522 19 0.787430e+00 -0.103788 -0.238981 20 0.768865e+00 -0.114150 -0.262840 21 0.735254e+00 -0.133562 -0.307539 22 0.710543e+00 -0.148410 -0.341726 23 0.702917e+00 -0.153096 -0.352516 24 0.692317e+00 -0.159695 -0.367712 25 0.608040e+00 -0.216068 -0.497515 26 0.565175e+00 -0.247817 -0.570619 27 0.530045e+00 -0.275687 -0.634794 28 0.511979e+00 -0.290748 -0.669472 29 0.485403e+00 -0.313897 -0.722775 30 0.466954e+00 -0.330726 -0.761525 31 0.409744e+00 -0.387488 -0.892224 32 0.382428e+00 -0.417450 -0.961214 33 0.345345e+00 -0.461747 -1.063211 34 0.331240e+00 -0.479857 -1.104912 35 0.326876e+00 -0.485616 -1.118173 36 0.321792e+00 -0.492424 -1.133849 37 0.296245e+00 -0.528349 -1.216570 38 0.277533e+00 -0.556685 -1.281814 39 0.258067e+00 -0.588268 -1.354538 40 0.250183e+00 -0.601742 -1.385561 0.129413e+11 10.111978 23.283689 1 0.100732e+02 1.003169 2.309882 2 0.742864e+01 0.870910 2.005343 3 0.546982e+01 0.737973 1.699246 4 0.531053e+01 0.725137 1.669691 5 0.417730e+01 0.620895 1.429664 6 0.374413e+01 0.573351 1.320189 7 0.339453e+01 0.530779 1.222164 8 0.308372e+01 0.489075 1.126137 9 0.272955e+01 0.436091 1.004136 10 0.250666e+01 0.399095 0.918949 11 0.202166e+01 0.305709 0.703921 12 0.193790e+01 0.287331 0.661603 13 0.179539e+01 0.254160 0.585225 14 0.165345e+01 0.218391 0.502863 15 0.163684e+01 0.214007 0.492770 16 0.161986e+01 0.209476 0.482337 17 0.151424e+01 0.180195 0.414914 18 0.145203e+01 0.161976 0.372963 19 0.143276e+01 0.156174 0.359604 20 0.141714e+01 0.151414 0.348643 21 0.138916e+01 0.142751 0.328697 22 0.136883e+01 0.136350 0.313959 23 0.136261e+01 0.134371 0.309400 24 0.135399e+01 0.131616 0.303057 25 0.128722e+01 0.109652 0.252484 26 0.125460e+01 0.098506 0.226818 27 0.122866e+01 0.089432 0.205925 28 0.121563e+01 0.084800 0.195260 29 0.119686e+01 0.078044 0.179703 30 0.118414e+01 0.073403 0.169016 31 0.114644e+01 0.059353 0.136665 32 0.112948e+01 0.052880 0.121762 33 0.110767e+01 0.044411 0.102259 34 0.109977e+01 0.041300 0.095098 35 0.109737e+01 0.040352 0.092914 36 0.109460e+01 0.039256 0.090390 37 0.108117e+01 0.033895 0.078046 38 0.107186e+01 0.030138 0.069396 39 0.106267e+01 0.026399 0.060785 40 0.105910e+01 0.024937 0.057419 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.269964e+07 6.431306 14.808629 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7218 8.2176 5.1607 10.0781 -64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356 8.8274 -3.3952 -5.4322 2.6173 -6.9928 0.9356 -97.9602 104.6368 3.8933 -24.8081 17.8522 68.5259 25.0410 -15.5656 22.5622 -0.7647 -1892.7106 -1177.5747 -524.9374 -74.5218 -121.2131 63.1875 32.8764 6.6512 8.2875 -492.3944 -318.9451 -342.2138 16.6410 -35.0464 13.2166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5580971 1.005E-9 2.046E-5 0.2096388 0.2333205 -936.3247766 -936.3238324 -936.4020002 5.3996589,-5.9444822,0.5448234,-1.4305705,5.3689733,0.9541097 C01 [X(B1F3H16O8)] -0.6397699 1.6450073 3.5505294 2.3589859 -0.0349163 -0.0149342 -0.1019244 2.4320388 -0.004882 -0.0426522 0.0265717 2.2976241 -0.6028211 0.0127892 0.0789158 0.0298942 -0.6123491 -0.0400366 0.1007213 -0.0434877 -1.3250001 -1.0205646 -0.3431375 0.2134044 -0.3198614 -0.8999942 0.1509275 0.220188 0.1520718 -0.7724938 -1.1514885 0.2470802 -0.3466253 0.2607909 -0.7102293 0.1601628 -0.3459438 0.1563353 -0.8599609 -1.053234 0.3451764 -0.0738139 0.3843162 -1.3916421 -0.0850087 -0.0734408 -0.1191099 -1.5567023 1.0627305 -0.4442002 0.480564 -0.4356401 0.6823565 -0.3669288 0.4960978 -0.3817708 0.7155674 0.4520435 -0.017967 -0.2921375 -0.0122487 0.3893965 0.2532857 -0.2898252 0.2734521 1.6813471 0.449765 -0.0791386 0.1533048 -0.0736029 0.4209137 -0.0209548 0.1531655 -0.0448438 0.6203558 0.3755082 0.0027917 -0.0395626 -0.0045256 0.4369508 -0.0294273 -0.1108093 -0.0642266 0.6041588 -1.0634064 0.0797184 0.0241773 0.1141148 -0.9032061 -0.0444864 0.0052318 -0.0231854 -1.3833698 0.9004805 0.1346172 0.016532 0.0862176 0.4232935 0.0386243 0.0409493 0.0373149 0.3587478 -1.2098302 -0.05854 -0.165423 -0.0525268 -0.9481162 0.2645712 -0.1687207 0.2789755 -0.9389037 0.7988451 0.3605669 -0.1628813 0.3985857 0.651477 -0.1705495 -0.1556993 -0.1596266 0.4887923 0.4560772 -0.1886146 0.1874782 -0.160793 0.6952039 -0.2590433 0.1532919 -0.2574839 0.6200667 0.3528151 0.0540449 0.028773 0.0069072 0.3672764 -0.030806 0.0257302 -0.0539267 0.4036708 -0.9393837 0.2065624 0.0351154 0.2078351 -0.7882141 -0.0977397 0.0399027 -0.1148021 -0.89811 0.360747 -0.0569707 0.0031172 -0.0712579 0.3794843 0.0188517 0.0468342 0.0398935 0.3823088 -0.9397223 0.1456466 -0.1499107 0.1219725 -1.0944131 -0.0142525 -0.1390048 -0.0289796 -0.9520049 0.6424921 0.1102322 0.2212494 0.1209995 0.4830288 0.096123 0.2720689 0.1097466 0.5638703 -1.0282482 -0.2002688 0.0415462 -0.2215749 -0.7535125 0.0198968 0.045374 0.0127425 -1.1198942 0.4329124 0.0139993 0.1053468 0.0173173 0.3469374 0.0647634 0.1248657 0.0182115 1.0125022 0.4267868 0.0438723 0.0039266 0.0319206 0.2943722 -0.0026966 -0.0062544 0.0491035 0.3839142 -1.1102766 0.0515609 0.0984905 0.0578034 -1.0366862 -0.0110786 0.0422894 0.0026335 -0.920636 0.3474092 0.0247948 -0.0835256 0.0300939 0.4127184 0.0217676 -0.0253204 -0.0000013 0.3366231 0.8115144 -0.1815428 -0.3104198 -0.1827401 0.4966098 0.1303488 -0.3379556 0.147429 0.5169778 -1.0892865 0.0946067 -0.169882 0.1318156 -1.060795 -0.0616576 -0.1918151 -0.0222871 -0.9464811 0.6040382 -0.3335341 0.0851075 -0.3311242 0.8991547 -0.0401792 0.0685838 -0.0072804 0.3539116 0.3751108 0.0107706 0.0320668 -0.0327646 0.3879451 0.0604048 0.052147 0.0165304 0.3331181 105.9051722|-2.8062301|100.119333|1.617993|-1.4124993|108.3326578 0.000037057 0.000002786 0.000013358 0.000014794 0.000029629 -0.000018447 -0.000000871 0.000008374 -0.000004582 0.000000140 0.000013897 0.000008030 -0.000017417 0.000021760 0.000049227 -0.000035888 0.000026139 -0.000014559 0.000013146 -0.000002911 -0.000045973 0.000020037 0.000008247 -0.000040173 0.000022784 -0.000004027 -0.000014596 -0.000014002 0.000003406 0.000031734 -0.000021114 -0.000016369 0.000011573 0.000003259 0.000012264 0.000022022 -0.000013398 -0.000000202 0.000009327 -0.000004232 -0.000021785 0.000011121 -0.000004184 0.000006088 0.000012486 -0.000021502 0.000034387 0.000029872 0.000006323 0.000008468 0.000002207 -0.000010203 -0.000004366 -0.000001406 0.000043252 -0.000021359 0.000016687 -0.000004239 -0.000002176 -0.000032970 0.000008752 -0.000022193 0.000012212 0.000002477 -0.000013339 0.000002175 -0.000037057 0.000009707 -0.000037098 -0.000011077 -0.000014211 0.000007076 0.000043142 -0.000024507 -0.000002183 0.000012413 -0.000036761 0.000019392 -0.000032217 0.000002347 -0.000037653 -0.000000175 -0.000003292 -0.000008859 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 56 938.3666723233 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) -0.0292073958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394316 0.000000 1.413714 2.298720 0.000000 1.409553 2.307360 2.304458 0.000000 1.491670 2.336140 2.390200 2.348046 0.000000 2.123173 2.538116 2.761470 3.260430 1.028270 0.000000 2.160355 3.278672 2.675477 2.709201 1.037155 1.666401 0.000000 3.095419 4.149243 3.504448 1.849980 3.685033 4.691245 3.549886 0.000000 3.028517 4.166199 1.896314 3.395818 3.531116 3.962805 3.215614 3.661503 0.000000 3.505384 4.733292 3.653661 3.798129 2.533752 2.962751 1.499388 4.000584 3.388807 0.000000 3.790208 4.974957 3.617770 4.319693 2.906488 3.087214 1.974396 4.630051 3.123367 0.980872 0.000000 3.404653 3.412466 3.730987 4.685464 2.549510 1.522322 3.025021 6.180041 4.876404 4.012380 3.852641 0.000000 3.575385 3.724305 3.509722 4.917900 2.916174 1.993980 3.218965 6.325889 4.425352 4.019164 3.633907 0.991516 0.000000 3.673150 5.016461 3.701178 3.663993 3.038640 3.663514 2.049883 3.435759 3.096485 0.983703 1.550381 4.834655 4.786739 0.000000 4.152093 4.259679 4.530572 5.332334 3.044085 2.073586 3.319697 6.704854 5.485615 4.059354 3.897421 0.965973 1.561202 4.978404 0.000000 4.008900 5.109291 4.263941 2.816562 4.496643 5.501570 4.200036 0.971197 4.043228 4.348052 4.975537 6.986898 7.087439 3.613663 7.460821 0.000000 4.522763 5.548581 4.998265 3.253308 4.846823 5.872054 4.555939 1.536737 4.908964 4.675284 5.425547 7.387553 7.594180 3.984760 7.791112 0.965583 0.000000 3.913173 5.105721 2.852565 4.176169 4.218883 4.634574 3.705814 4.114200 0.970567 3.477023 3.096809 5.490746 4.975591 3.054636 5.993731 4.296136 5.153810 0.000000 3.979274 5.294537 3.205655 3.976550 4.157010 4.728013 3.500310 3.566099 1.535637 3.054214 2.883122 5.761387 5.377041 2.406394 6.187864 3.605439 4.405955 0.979726 0.000000 4.267499 4.617651 3.592794 5.558826 3.954483 3.302488 4.001504 6.738792 3.925101 4.437990 3.744487 2.706045 1.718556 5.019880 3.141846 7.390252 8.052246 4.291733 4.927393 0.000000 4.196104 4.832076 3.451128 5.351154 3.791172 3.314784 3.590567 6.302452 3.367378 3.743238 2.946184 3.064638 2.169643 4.264350 3.391184 6.862163 7.528852 3.574169 4.153683 0.983871 0.000000 3.982063 4.245709 3.114586 5.263356 4.020021 3.493482 4.183153 6.481416 3.555940 4.771717 4.145153 3.108438 2.201625 5.223030 3.751622 7.153798 7.878763 4.033435 4.774667 0.965651 1.546026 0.000000 4.426612 5.814356 4.210162 3.991648 4.325093 5.097640 3.510594 2.993777 3.093012 2.755830 3.085428 6.351096 6.211832 1.778664 6.626570 2.727895 3.237969 2.794234 1.825048 6.165414 5.372584 6.164859 0.000000 5.382991 6.769305 5.162456 4.891223 5.215317 5.968960 4.349857 3.707527 3.924258 3.396763 3.696297 7.188671 7.039396 2.437225 7.393542 3.237886 3.601888 3.466666 2.499191 6.937475 6.090466 6.982871 0.964888 0.000000 4.189118 5.525685 4.139804 3.465523 4.292753 5.186911 3.637083 2.146433 3.311472 3.226055 3.721439 6.562414 6.517057 2.300617 6.912826 1.753342 2.288146 3.233294 2.329421 6.608837 5.906695 6.516830 0.985730 1.565507 0.000000 4.513842 5.543584 3.796649 5.308765 3.980014 3.870673 3.334760 5.751770 2.946445 2.788674 1.831692 4.140471 3.493676 3.097169 4.288092 6.096517 6.733726 2.728983 3.037623 2.754032 1.772759 3.154077 4.069859 4.628194 4.799384 0.000000 4.249775 5.368074 3.351899 4.896611 4.009729 4.099484 3.375467 5.175814 2.115944 2.892838 2.091586 4.606128 3.976009 2.907766 4.909879 5.463255 6.182975 1.761197 2.170294 3.168913 2.248648 3.283145 3.489753 4.083927 4.183545 0.988130 0.000000 5.473355 6.506488 4.720136 6.222114 4.906292 4.771951 4.205630 6.528344 3.678116 3.440156 2.475239 4.921182 4.238462 3.683245 4.957812 6.780590 7.407963 3.256802 3.535125 3.338079 2.385022 3.802541 4.512129 4.906589 5.345352 0.965310 1.564380 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:.0529,-1.6862,-.2845;.7934,-2.8356,-.558;.228,-.7429,-1.3228;-1.3168,-1.9932,-.1563;.5254,-1.131,1.0168;1.5485,-1.0523,1.0827;.1224,-.2178,1.2985;-3.0002,-1.2334,-.0505;-.531,.9698,-1.6175;-.3324,1.1338,1.7615;.273,1.7508,1.2978;3.063,-.8985,1.0978;3.2204,-.1873,.4251;-1.2174,1.3315,1.3802;3.364,-.5345,1.9404;-3.832,-.7329,-.0199;-4.3131,-1.0932,.7358;-.8212,1.8957,-1.5956;-1.5448,1.8997,-.9351;3.3035,1.0338,-.7814;2.5817,1.6533,-.5298;3.0087,.6308,-1.6079;-2.6977,1.7,.4656;-3.3293,2.3717,.7497;-3.2097,.8692,.3268;1.2335,2.6591,.03;.5112,2.5246,-.6307;1.3721,3.6124,.0923; 0.6273554 0.4780351 0.3446280 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= 1.58D-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 -936.558097142342 -936.558097142 1 9.335203586649e+02 -4.097091743975e+03 1.288663836227e+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. PT106.800S Fri May 5 10:56:57 2023 -24.65651 -24.65381 -24.64959 -19.16393 -19.13533 -19.13425 -19.13256 -19.13187 -19.12839 -19.12652 -19.12140 -6.87303 -1.21103 -1.16828 -1.16497 -1.06467 -1.03158 -1.02733 -1.02463 -1.01517 -1.01153 -1.00752 -1.00137 -0.59814 -0.58113 -0.55056 -0.54688 -0.54442 -0.54158 -0.53924 -0.53374 -0.53161 -0.52323 -0.50881 -0.50215 -0.44532 -0.44059 -0.42932 -0.42915 -0.41928 -0.41338 -0.40574 -0.40173 -0.40027 -0.39708 -0.38946 -0.37921 -0.37623 -0.37076 -0.33808 -0.33469 -0.33249 -0.33037 -0.32838 -0.32474 -0.32117 -0.00425 0.01741 0.02591 0.03295 0.05846 0.06224 0.07783 0.08182 0.09124 0.09945 0.12095 0.12545 0.12735 0.13064 0.13794 0.14700 0.14865 0.15493 0.16478 0.16599 0.17314 0.17535 0.18209 0.18740 0.19362 0.20146 0.20578 0.20855 0.20941 0.22266 0.22777 0.23194 0.24032 0.24570 0.24764 0.25459 0.25775 0.26566 0.26904 0.27030 0.27633 0.28126 0.28566 0.28919 0.29442 0.29883 0.30105 0.30845 0.31158 0.32179 0.33307 0.33796 0.34438 0.35064 0.36268 0.37324 0.37566 0.38749 0.40065 0.41506 0.43891 0.45314 0.46513 0.47400 0.48325 0.49149 0.50199 0.51116 0.51961 0.52431 0.54108 0.54877 0.56045 0.56549 0.57846 0.58507 0.59730 0.59962 0.60413 0.62406 0.63188 0.64023 0.65393 0.67389 0.67767 0.69314 0.72591 0.78202 0.94531 0.95380 0.96011 0.96430 0.97711 0.98638 0.99321 0.99770 1.01114 1.01338 1.01707 1.04247 1.05151 1.05341 1.06665 1.07007 1.08027 1.08163 1.09295 1.10638 1.11346 1.12129 1.12546 1.14210 1.16143 1.17377 1.23249 1.24325 1.25439 1.25598 1.28335 1.28779 1.29443 1.30127 1.31889 1.32795 1.33333 1.33510 1.35643 1.36147 1.37092 1.37870 1.38244 1.39599 1.39751 1.41387 1.42139 1.43031 1.44025 1.44355 1.45241 1.47038 1.48045 1.49359 1.49727 1.52372 1.53275 1.56514 1.57731 1.59117 1.59321 1.61412 1.61937 1.62450 1.63493 1.64478 1.66678 1.68670 1.70690 1.71934 1.73343 1.75238 1.77583 1.81945 1.84167 1.84602 1.86129 1.99676 2.00660 2.00920 2.03209 2.04303 2.04810 2.05087 2.09104 2.11332 2.19393 2.21607 2.25634 2.27344 2.28362 2.30407 2.33779 2.34918 2.37049 2.38478 2.41527 2.42645 2.42968 2.47432 2.55902 2.58239 2.59455 2.62446 2.63809 2.68935 2.69863 2.72137 2.72534 2.72907 2.77958 2.78786 2.80287 2.84921 2.90188 2.91975 3.06953 3.07658 3.08983 3.09951 3.11641 3.12308 3.13393 3.13663 3.14384 3.15125 3.16184 3.16698 3.17724 3.18922 3.23793 3.27997 3.30435 3.30790 3.31499 3.32415 3.32807 3.33508 3.36559 3.45665 3.62657 3.66490 3.70242 3.71316 3.71890 3.72250 3.73926 3.77696 3.79041 3.79881 3.80645 3.80810 3.83046 3.83446 3.87550 3.88858 3.90544 3.91222 3.92448 3.93169 3.93399 3.94271 3.95047 3.95840 3.97106 4.08175 4.23584 4.24946 4.39464 4.65087 4.67431 4.98310 5.00135 5.00789 5.01665 5.02497 5.04660 5.07094 5.10034 5.35802 5.38392 5.39828 5.40099 5.43728 5.46122 5.48348 5.56375 5.63848 5.64968 5.65859 5.66707 5.67503 5.68026 5.73607 5.77784 6.30157 6.32309 6.35053 6.39440 6.43214 6.45135 6.46268 6.64887 6.67314 14.55936 49.86964 49.88266 49.89807 49.91652 49.92469 49.92885 49.94858 49.98246 66.82728 66.83999 66.84496 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 1.018846 -0.436584 -0.423313 -0.460359 -0.901352 0.568322 0.595265 0.367100 0.304512 -0.775282 0.367170 -0.761098 0.440334 0.423386 0.330328 -0.697117 0.325387 -0.669698 0.377084 -0.675171 0.388687 0.300039 -0.791507 0.349590 0.434104 -0.742297 0.395644 0.347982 -0.00000 -2.7218 8.2176 5.1607 10.0781 -64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356 8.8274 -3.3952 -5.4322 2.6173 -6.9928 0.9356 -97.9602 104.6368 3.8933 -24.8081 17.8522 68.5259 25.0410 -15.5656 22.5622 -0.7647 -1892.7107 -1177.5748 -524.9374 -74.5218 -121.2131 63.1876 32.8764 6.6511 8.2875 -492.3944 -318.9451 -342.2138 16.6410 -35.0464 13.2166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-053 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5580971 RMSD=1.206e-09 Dipole=-0.6397699,1.6450071,3.5505294 Quadrupole=5.3996578,-5.9444823,0.5448244,-1.4305701,5.3689723,0.9541095 PG=C01 [X(B1F3H16O8)] 0 0.9530645073 -0.3339993197 -1.3830187692 0 1.0904410297 -0.3649606058 -2.7702051966 0 -0.1331650002 -1.1484765715 -0.9889126809 0 2.1305810139 -0.7866718751 -0.7542245615 0 0.7257381165 1.0820123387 -0.9727590895 0 -0.000960343 1.5575663602 -1.5233017559 0 0.5123599638 1.2397310574 0.0298803981 0 2.8294475417 -1.3131702014 0.8757480347 0 -0.8170016969 -1.6058238591 0.7196563036 0 0.1156704601 1.5721295367 1.4371167518 0 -0.8552664793 1.4329266127 1.4407351599 0 -1.1292047592 2.1888088989 -2.3270816187 0 -1.9272595412 1.6855269307 -2.0222550728 0 0.4608686633 0.8824467537 2.0477294647 0 -1.275936838 3.1039960151 -2.0550414788 0 3.0868226196 -1.584716515 1.771987224 0 3.9094478404 -1.1115706243 1.9502321251 0 -1.2058452442 -1.6394092846 1.6082917402 0 -0.4846294101 -1.3256770082 2.1924855658 0 -3.1874201231 0.6993343134 -1.3954742707 0 -3.0048182466 0.6818861592 -0.4288546235 0 -3.014323054 -0.2013061526 -1.6977433341 0 0.9178091069 -0.5215794836 3.0394765198 0 1.0165916493 -0.4696322397 3.9978878708 0 1.7530756053 -0.9098955132 2.6884714479 0 -2.5353404491 0.7211247208 1.2801586071 0 -2.1849206361 -0.1811668241 1.4788469349 0 -3.2206628735 0.8982165941 1.9365087986 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 scrf=(smd,Solvent=Water) 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 56 938.3666723233 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) -0.0292073958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394316 0.000000 1.413714 2.298720 0.000000 1.409553 2.307360 2.304458 0.000000 1.491670 2.336140 2.390200 2.348046 0.000000 2.123173 2.538116 2.761470 3.260430 1.028270 0.000000 2.160355 3.278672 2.675477 2.709201 1.037155 1.666401 0.000000 3.095419 4.149243 3.504448 1.849980 3.685033 4.691245 3.549886 0.000000 3.028517 4.166199 1.896314 3.395818 3.531116 3.962805 3.215614 3.661503 0.000000 3.505384 4.733292 3.653661 3.798129 2.533752 2.962751 1.499388 4.000584 3.388807 0.000000 3.790208 4.974957 3.617770 4.319693 2.906488 3.087214 1.974396 4.630051 3.123367 0.980872 0.000000 3.404653 3.412466 3.730987 4.685464 2.549510 1.522322 3.025021 6.180041 4.876404 4.012380 3.852641 0.000000 3.575385 3.724305 3.509722 4.917900 2.916174 1.993980 3.218965 6.325889 4.425352 4.019164 3.633907 0.991516 0.000000 3.673150 5.016461 3.701178 3.663993 3.038640 3.663514 2.049883 3.435759 3.096485 0.983703 1.550381 4.834655 4.786739 0.000000 4.152093 4.259679 4.530572 5.332334 3.044085 2.073586 3.319697 6.704854 5.485615 4.059354 3.897421 0.965973 1.561202 4.978404 0.000000 4.008900 5.109291 4.263941 2.816562 4.496643 5.501570 4.200036 0.971197 4.043228 4.348052 4.975537 6.986898 7.087439 3.613663 7.460821 0.000000 4.522763 5.548581 4.998265 3.253308 4.846823 5.872054 4.555939 1.536737 4.908964 4.675284 5.425547 7.387553 7.594180 3.984760 7.791112 0.965583 0.000000 3.913173 5.105721 2.852565 4.176169 4.218883 4.634574 3.705814 4.114200 0.970567 3.477023 3.096809 5.490746 4.975591 3.054636 5.993731 4.296136 5.153810 0.000000 3.979274 5.294537 3.205655 3.976550 4.157010 4.728013 3.500310 3.566099 1.535637 3.054214 2.883122 5.761387 5.377041 2.406394 6.187864 3.605439 4.405955 0.979726 0.000000 4.267499 4.617651 3.592794 5.558826 3.954483 3.302488 4.001504 6.738792 3.925101 4.437990 3.744487 2.706045 1.718556 5.019880 3.141846 7.390252 8.052246 4.291733 4.927393 0.000000 4.196104 4.832076 3.451128 5.351154 3.791172 3.314784 3.590567 6.302452 3.367378 3.743238 2.946184 3.064638 2.169643 4.264350 3.391184 6.862163 7.528852 3.574169 4.153683 0.983871 0.000000 3.982063 4.245709 3.114586 5.263356 4.020021 3.493482 4.183153 6.481416 3.555940 4.771717 4.145153 3.108438 2.201625 5.223030 3.751622 7.153798 7.878763 4.033435 4.774667 0.965651 1.546026 0.000000 4.426612 5.814356 4.210162 3.991648 4.325093 5.097640 3.510594 2.993777 3.093012 2.755830 3.085428 6.351096 6.211832 1.778664 6.626570 2.727895 3.237969 2.794234 1.825048 6.165414 5.372584 6.164859 0.000000 5.382991 6.769305 5.162456 4.891223 5.215317 5.968960 4.349857 3.707527 3.924258 3.396763 3.696297 7.188671 7.039396 2.437225 7.393542 3.237886 3.601888 3.466666 2.499191 6.937475 6.090466 6.982871 0.964888 0.000000 4.189118 5.525685 4.139804 3.465523 4.292753 5.186911 3.637083 2.146433 3.311472 3.226055 3.721439 6.562414 6.517057 2.300617 6.912826 1.753342 2.288146 3.233294 2.329421 6.608837 5.906695 6.516830 0.985730 1.565507 0.000000 4.513842 5.543584 3.796649 5.308765 3.980014 3.870673 3.334760 5.751770 2.946445 2.788674 1.831692 4.140471 3.493676 3.097169 4.288092 6.096517 6.733726 2.728983 3.037623 2.754032 1.772759 3.154077 4.069859 4.628194 4.799384 0.000000 4.249775 5.368074 3.351899 4.896611 4.009729 4.099484 3.375467 5.175814 2.115944 2.892838 2.091586 4.606128 3.976009 2.907766 4.909879 5.463255 6.182975 1.761197 2.170294 3.168913 2.248648 3.283145 3.489753 4.083927 4.183545 0.988130 0.000000 5.473355 6.506488 4.720136 6.222114 4.906292 4.771951 4.205630 6.528344 3.678116 3.440156 2.475239 4.921182 4.238462 3.683245 4.957812 6.780590 7.407963 3.256802 3.535125 3.338079 2.385022 3.802541 4.512129 4.906589 5.345352 0.965310 1.564380 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:.0529,-1.6862,-.2845;.7934,-2.8356,-.558;.228,-.7429,-1.3228;-1.3168,-1.9932,-.1563;.5254,-1.131,1.0168;1.5485,-1.0523,1.0827;.1224,-.2178,1.2985;-3.0002,-1.2334,-.0505;-.531,.9698,-1.6175;-.3324,1.1338,1.7615;.273,1.7508,1.2978;3.063,-.8985,1.0978;3.2204,-.1873,.4251;-1.2174,1.3315,1.3802;3.364,-.5345,1.9404;-3.832,-.7329,-.0199;-4.3131,-1.0932,.7358;-.8212,1.8957,-1.5956;-1.5448,1.8997,-.9351;3.3035,1.0338,-.7814;2.5817,1.6533,-.5298;3.0087,.6308,-1.6079;-2.6977,1.7,.4656;-3.3293,2.3717,.7497;-3.2097,.8692,.3268;1.2335,2.6591,.03;.5112,2.5246,-.6307;1.3721,3.6124,.0923; 0.6273554 0.4780351 0.3446280 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= 1.58D-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 -936.558097142343 -936.558097142 1 9.335203586649e+02 -4.097091743975e+03 1.288663836227e+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 7.7966 159.02 0.0396 0.000 56 57 0.68135 56 59 0.12972 -936.271575977 2 Singlet-A 7.8667 157.61 0.0431 0.000 55 57 0.64688 55 58 0.24055 3 Singlet-A 7.9720 155.52 0.0272 0.000 53 57 0.10770 53 58 -0.14037 54 57 0.62701 54 58 -0.21817 4 Singlet-A 8.0427 154.16 0.0442 0.000 53 57 0.63568 54 57 -0.13486 54 58 -0.12526 5 Singlet-A 8.1207 152.68 0.0400 0.000 51 57 -0.17004 52 57 0.65702 6 Singlet-A 8.1593 151.95 0.1115 0.000 51 57 0.60825 51 58 -0.20413 52 57 0.18104 53 57 0.12387 7 Singlet-A 8.2588 150.12 0.0963 0.000 50 57 0.65251 50 58 0.17882 8 Singlet-A 8.5820 144.47 0.0027 0.000 56 58 0.69383 9 Singlet-A 8.6682 143.03 0.0142 0.000 55 57 -0.25773 55 58 0.63489 10 Singlet-A 8.7125 142.31 0.0089 0.000 53 57 0.15861 53 58 0.18006 54 57 0.23529 54 58 0.58388 11 Singlet-A 8.7971 140.94 0.0188 0.000 53 58 -0.27284 56 57 -0.14302 56 59 0.58947 56 61 0.10086 12 Singlet-A 8.8341 140.35 0.0097 0.000 51 57 -0.10182 53 58 0.52998 54 58 -0.22500 56 59 0.29958 13 Singlet-A 8.8558 140.00 0.0030 0.000 52 58 0.67237 14 Singlet-A 8.8792 139.63 0.0154 0.000 51 57 0.22518 51 58 0.57464 53 58 0.11288 54 59 -0.15217 55 59 0.13124 15 Singlet-A 8.9301 138.84 0.0090 0.000 51 58 -0.16621 53 58 -0.12182 53 59 0.14664 55 59 0.60523 55 61 0.11381 16 Singlet-A 8.9663 138.28 0.0223 0.000 49 57 0.13603 50 57 -0.21239 50 58 0.46100 53 59 -0.19819 54 59 0.19692 55 60 -0.25728 17 Singlet-A 8.9875 137.95 0.0020 0.000 54 59 -0.13608 56 60 0.65993 18 Singlet-A 9.0111 137.59 0.0013 0.000 49 57 -0.12597 50 58 -0.27085 51 58 0.11575 53 58 0.11030 53 59 -0.26882 54 59 0.44060 55 59 0.23453 56 60 0.12732 19 Singlet-A 9.0489 137.02 0.0273 0.000 51 58 0.10874 53 59 0.50672 54 59 0.38216 54 62 0.12204 20 Singlet-A 9.0717 136.67 0.0075 0.000 50 58 0.27402 55 59 0.11295 55 60 0.60962 PT5539.900S Fri May 5 11:08:31 2023 -24.65651 -24.65381 -24.64959 -19.16393 -19.13533 -19.13425 -19.13256 -19.13187 -19.12839 -19.12652 -19.12140 -6.87303 -1.21103 -1.16828 -1.16497 -1.06467 -1.03158 -1.02733 -1.02463 -1.01517 -1.01153 -1.00752 -1.00137 -0.59814 -0.58113 -0.55056 -0.54688 -0.54442 -0.54158 -0.53924 -0.53374 -0.53161 -0.52323 -0.50881 -0.50215 -0.44532 -0.44059 -0.42932 -0.42915 -0.41928 -0.41338 -0.40574 -0.40173 -0.40027 -0.39708 -0.38946 -0.37921 -0.37623 -0.37076 -0.33808 -0.33469 -0.33249 -0.33037 -0.32838 -0.32474 -0.32117 -0.00425 0.01741 0.02591 0.03295 0.05846 0.06224 0.07783 0.08182 0.09124 0.09945 0.12095 0.12545 0.12735 0.13064 0.13794 0.14700 0.14865 0.15493 0.16478 0.16599 0.17314 0.17535 0.18209 0.18740 0.19362 0.20146 0.20578 0.20855 0.20941 0.22266 0.22777 0.23194 0.24032 0.24570 0.24764 0.25459 0.25775 0.26566 0.26904 0.27030 0.27633 0.28126 0.28566 0.28919 0.29442 0.29883 0.30105 0.30845 0.31158 0.32179 0.33307 0.33796 0.34438 0.35064 0.36268 0.37324 0.37566 0.38749 0.40065 0.41506 0.43891 0.45314 0.46513 0.47400 0.48325 0.49149 0.50199 0.51116 0.51961 0.52431 0.54108 0.54877 0.56045 0.56549 0.57846 0.58507 0.59730 0.59962 0.60413 0.62406 0.63188 0.64023 0.65393 0.67389 0.67767 0.69314 0.72591 0.78202 0.94531 0.95380 0.96011 0.96430 0.97711 0.98638 0.99321 0.99770 1.01114 1.01338 1.01707 1.04247 1.05151 1.05341 1.06665 1.07007 1.08027 1.08163 1.09295 1.10638 1.11346 1.12129 1.12546 1.14210 1.16143 1.17377 1.23249 1.24325 1.25439 1.25598 1.28335 1.28779 1.29443 1.30127 1.31889 1.32795 1.33333 1.33510 1.35643 1.36147 1.37092 1.37870 1.38244 1.39599 1.39751 1.41387 1.42139 1.43031 1.44025 1.44355 1.45241 1.47038 1.48045 1.49359 1.49727 1.52372 1.53275 1.56514 1.57731 1.59117 1.59321 1.61412 1.61937 1.62450 1.63493 1.64478 1.66678 1.68670 1.70690 1.71934 1.73343 1.75238 1.77583 1.81945 1.84167 1.84602 1.86129 1.99676 2.00660 2.00920 2.03209 2.04303 2.04810 2.05087 2.09104 2.11332 2.19393 2.21607 2.25634 2.27344 2.28362 2.30407 2.33779 2.34918 2.37049 2.38478 2.41527 2.42645 2.42968 2.47432 2.55902 2.58239 2.59455 2.62446 2.63809 2.68935 2.69863 2.72137 2.72534 2.72907 2.77958 2.78786 2.80287 2.84921 2.90188 2.91975 3.06953 3.07658 3.08983 3.09951 3.11641 3.12308 3.13393 3.13663 3.14384 3.15125 3.16184 3.16698 3.17724 3.18922 3.23793 3.27997 3.30435 3.30790 3.31499 3.32415 3.32807 3.33508 3.36559 3.45665 3.62657 3.66490 3.70242 3.71316 3.71890 3.72250 3.73926 3.77696 3.79041 3.79881 3.80645 3.80810 3.83046 3.83446 3.87550 3.88858 3.90544 3.91222 3.92448 3.93169 3.93399 3.94271 3.95047 3.95840 3.97106 4.08175 4.23584 4.24946 4.39464 4.65087 4.67431 4.98310 5.00135 5.00789 5.01665 5.02497 5.04660 5.07094 5.10034 5.35802 5.38392 5.39828 5.40099 5.43728 5.46122 5.48348 5.56375 5.63848 5.64968 5.65859 5.66707 5.67503 5.68026 5.73607 5.77784 6.30157 6.32309 6.35053 6.39440 6.43214 6.45135 6.46268 6.64887 6.67314 14.55936 49.86964 49.88266 49.89807 49.91652 49.92469 49.92885 49.94858 49.98246 66.82728 66.83999 66.84496 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 1.018846 -0.436584 -0.423313 -0.460359 -0.901352 0.568322 0.595265 0.367100 0.304512 -0.775282 0.367170 -0.761098 0.440334 0.423386 0.330328 -0.697117 0.325387 -0.669698 0.377084 -0.675171 0.388687 0.300039 -0.791507 0.349590 0.434104 -0.742297 0.395644 0.347982 -0.00000 -2.7218 8.2176 5.1607 10.0781 -64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356 8.8274 -3.3952 -5.4322 2.6173 -6.9928 0.9356 -97.9602 104.6368 3.8933 -24.8081 17.8522 68.5259 25.0410 -15.5656 22.5622 -0.7647 -1892.7107 -1177.5748 -524.9374 -74.5218 -121.2131 63.1876 32.8764 6.6511 8.2875 -492.3944 -318.9451 -342.2138 16.6410 -35.0464 13.2166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-053 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5580971 RMSD=1.206e-09 PG=C01 [X(B1F3H16O8)] 0 0.9530645073 -0.3339993197 -1.3830187692 0 1.0904410297 -0.3649606058 -2.7702051966 0 -0.1331650002 -1.1484765715 -0.9889126809 0 2.1305810139 -0.7866718751 -0.7542245615 0 0.7257381165 1.0820123387 -0.9727590895 0 -0.000960343 1.5575663602 -1.5233017559 0 0.5123599638 1.2397310574 0.0298803981 0 2.8294475417 -1.3131702014 0.8757480347 0 -0.8170016969 -1.6058238591 0.7196563036 0 0.1156704601 1.5721295367 1.4371167518 0 -0.8552664793 1.4329266127 1.4407351599 0 -1.1292047592 2.1888088989 -2.3270816187 0 -1.9272595412 1.6855269307 -2.0222550728 0 0.4608686633 0.8824467537 2.0477294647 0 -1.275936838 3.1039960151 -2.0550414788 0 3.0868226196 -1.584716515 1.771987224 0 3.9094478404 -1.1115706243 1.9502321251 0 -1.2058452442 -1.6394092846 1.6082917402 0 -0.4846294101 -1.3256770082 2.1924855658 0 -3.1874201231 0.6993343134 -1.3954742707 0 -3.0048182466 0.6818861592 -0.4288546235 0 -3.014323054 -0.2013061526 -1.6977433341 0 0.9178091069 -0.5215794836 3.0394765198 0 1.0165916493 -0.4696322397 3.9978878708 0 1.7530756053 -0.9098955132 2.6884714479 0 -2.5353404491 0.7211247208 1.2801586071 0 -2.1849206361 -0.1811668241 1.4788469349 0 -3.2206628735 0.8982165941 1.9365087986 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.9531,-.334,-1.383;1.0904,-.365,-2.7702;-.1332,-1.1485,-.9889;2.1306,-.7867,-.7542;.7257,1.082,-.9728;-.001,1.5576,-1.5233;.5124,1.2397,.0299;2.8294,-1.3132,.8757;-.817,-1.6058,.7197;.1157,1.5721,1.4371;-.8553,1.4329,1.4407;-1.1292,2.1888,-2.3271;-1.9273,1.6855,-2.0223;.4609,.8824,2.0477;-1.2759,3.104,-2.055;3.0868,-1.5847,1.772;3.9094,-1.1116,1.9502;-1.2058,-1.6394,1.6083;-.4846,-1.3257,2.1925;-3.1874,.6993,-1.3955;-3.0048,.6819,-.4289;-3.0143,-.2013,-1.6977;.9178,-.5216,3.0395;1.0166,-.4696,3.9979;1.7531,-.9099,2.6885;-2.5353,.7211,1.2802;-2.1849,-.1812,1.4788;-3.2207,.8982,1.9365; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF46 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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 56 938.3666723233 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) -0.0292073958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394316 0.000000 1.413714 2.298720 0.000000 1.409553 2.307360 2.304458 0.000000 1.491670 2.336140 2.390200 2.348046 0.000000 2.123173 2.538116 2.761470 3.260430 1.028270 0.000000 2.160355 3.278672 2.675477 2.709201 1.037155 1.666401 0.000000 3.095419 4.149243 3.504448 1.849980 3.685033 4.691245 3.549886 0.000000 3.028517 4.166199 1.896314 3.395818 3.531116 3.962805 3.215614 3.661503 0.000000 3.505384 4.733292 3.653661 3.798129 2.533752 2.962751 1.499388 4.000584 3.388807 0.000000 3.790208 4.974957 3.617770 4.319693 2.906488 3.087214 1.974396 4.630051 3.123367 0.980872 0.000000 3.404653 3.412466 3.730987 4.685464 2.549510 1.522322 3.025021 6.180041 4.876404 4.012380 3.852641 0.000000 3.575385 3.724305 3.509722 4.917900 2.916174 1.993980 3.218965 6.325889 4.425352 4.019164 3.633907 0.991516 0.000000 3.673150 5.016461 3.701178 3.663993 3.038640 3.663514 2.049883 3.435759 3.096485 0.983703 1.550381 4.834655 4.786739 0.000000 4.152093 4.259679 4.530572 5.332334 3.044085 2.073586 3.319697 6.704854 5.485615 4.059354 3.897421 0.965973 1.561202 4.978404 0.000000 4.008900 5.109291 4.263941 2.816562 4.496643 5.501570 4.200036 0.971197 4.043228 4.348052 4.975537 6.986898 7.087439 3.613663 7.460821 0.000000 4.522763 5.548581 4.998265 3.253308 4.846823 5.872054 4.555939 1.536737 4.908964 4.675284 5.425547 7.387553 7.594180 3.984760 7.791112 0.965583 0.000000 3.913173 5.105721 2.852565 4.176169 4.218883 4.634574 3.705814 4.114200 0.970567 3.477023 3.096809 5.490746 4.975591 3.054636 5.993731 4.296136 5.153810 0.000000 3.979274 5.294537 3.205655 3.976550 4.157010 4.728013 3.500310 3.566099 1.535637 3.054214 2.883122 5.761387 5.377041 2.406394 6.187864 3.605439 4.405955 0.979726 0.000000 4.267499 4.617651 3.592794 5.558826 3.954483 3.302488 4.001504 6.738792 3.925101 4.437990 3.744487 2.706045 1.718556 5.019880 3.141846 7.390252 8.052246 4.291733 4.927393 0.000000 4.196104 4.832076 3.451128 5.351154 3.791172 3.314784 3.590567 6.302452 3.367378 3.743238 2.946184 3.064638 2.169643 4.264350 3.391184 6.862163 7.528852 3.574169 4.153683 0.983871 0.000000 3.982063 4.245709 3.114586 5.263356 4.020021 3.493482 4.183153 6.481416 3.555940 4.771717 4.145153 3.108438 2.201625 5.223030 3.751622 7.153798 7.878763 4.033435 4.774667 0.965651 1.546026 0.000000 4.426612 5.814356 4.210162 3.991648 4.325093 5.097640 3.510594 2.993777 3.093012 2.755830 3.085428 6.351096 6.211832 1.778664 6.626570 2.727895 3.237969 2.794234 1.825048 6.165414 5.372584 6.164859 0.000000 5.382991 6.769305 5.162456 4.891223 5.215317 5.968960 4.349857 3.707527 3.924258 3.396763 3.696297 7.188671 7.039396 2.437225 7.393542 3.237886 3.601888 3.466666 2.499191 6.937475 6.090466 6.982871 0.964888 0.000000 4.189118 5.525685 4.139804 3.465523 4.292753 5.186911 3.637083 2.146433 3.311472 3.226055 3.721439 6.562414 6.517057 2.300617 6.912826 1.753342 2.288146 3.233294 2.329421 6.608837 5.906695 6.516830 0.985730 1.565507 0.000000 4.513842 5.543584 3.796649 5.308765 3.980014 3.870673 3.334760 5.751770 2.946445 2.788674 1.831692 4.140471 3.493676 3.097169 4.288092 6.096517 6.733726 2.728983 3.037623 2.754032 1.772759 3.154077 4.069859 4.628194 4.799384 0.000000 4.249775 5.368074 3.351899 4.896611 4.009729 4.099484 3.375467 5.175814 2.115944 2.892838 2.091586 4.606128 3.976009 2.907766 4.909879 5.463255 6.182975 1.761197 2.170294 3.168913 2.248648 3.283145 3.489753 4.083927 4.183545 0.988130 0.000000 5.473355 6.506488 4.720136 6.222114 4.906292 4.771951 4.205630 6.528344 3.678116 3.440156 2.475239 4.921182 4.238462 3.683245 4.957812 6.780590 7.407963 3.256802 3.535125 3.338079 2.385022 3.802541 4.512129 4.906589 5.345352 0.965310 1.564380 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:.0529,-1.6862,-.2845;.7934,-2.8356,-.558;.228,-.7429,-1.3228;-1.3168,-1.9932,-.1563;.5254,-1.131,1.0168;1.5485,-1.0523,1.0827;.1224,-.2178,1.2985;-3.0002,-1.2334,-.0505;-.531,.9698,-1.6175;-.3324,1.1338,1.7615;.273,1.7508,1.2978;3.063,-.8985,1.0978;3.2204,-.1873,.4251;-1.2174,1.3315,1.3802;3.364,-.5345,1.9404;-3.832,-.7329,-.0199;-4.3131,-1.0932,.7358;-.8212,1.8957,-1.5956;-1.5448,1.8997,-.9351;3.3035,1.0338,-.7814;2.5817,1.6533,-.5298;3.0087,.6308,-1.6079;-2.6977,1.7,.4656;-3.3293,2.3717,.7497;-3.2097,.8692,.3268;1.2335,2.6591,.03;.5112,2.5246,-.6307;1.3721,3.6124,.0923; 0.6273554 0.4780351 0.3446280 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= 3.92D-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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564334956742 -936.601726883989 -0.037391927247 -936.601894277057 -0.000167393068 -936.602048156237 -0.000153879181 -936.602057870833 -0.000009714596 -936.602058757204 -0.000000886371 -936.602058793037 -0.000000035833 -936.602058803920 -0.000000010883 -936.602058803945 -0.000000000025 -936.602058804049 -0.000000000104 -936.602058804 10 9.333961181750e+02 -4.097374143851e+03 1.289026514930e+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. PT2573.500S Fri May 5 11:13:54 2023 -24.65466 -24.65181 -24.64754 -19.16178 -19.13494 -19.13407 -19.13212 -19.13157 -19.12807 -19.12633 -19.12120 -6.86236 -1.20713 -1.16519 -1.16169 -1.06235 -1.03056 -1.02622 -1.02351 -1.01409 -1.01033 -1.00637 -1.00026 -0.59461 -0.57886 -0.54914 -0.54467 -0.54269 -0.54028 -0.53790 -0.53265 -0.53047 -0.52136 -0.50609 -0.49937 -0.44493 -0.44000 -0.42810 -0.42792 -0.41881 -0.41302 -0.40553 -0.40120 -0.39999 -0.39619 -0.38943 -0.37865 -0.37588 -0.37027 -0.33802 -0.33492 -0.33243 -0.33047 -0.32858 -0.32493 -0.32128 -0.00485 0.01671 0.02514 0.03197 0.05683 0.06043 0.07555 0.07927 0.08972 0.09705 0.11966 0.12391 0.12619 0.12802 0.13525 0.14291 0.14627 0.15240 0.16216 0.16373 0.17067 0.17277 0.17938 0.18485 0.19055 0.19827 0.19989 0.20257 0.20639 0.21842 0.22327 0.22564 0.23628 0.24064 0.24257 0.24873 0.25151 0.25978 0.26027 0.26337 0.26920 0.27185 0.27763 0.28410 0.28864 0.28945 0.29404 0.29873 0.30656 0.31207 0.31940 0.32811 0.32940 0.34153 0.34934 0.35371 0.36133 0.37849 0.38658 0.40655 0.41506 0.42426 0.42892 0.43774 0.45368 0.45712 0.46320 0.47662 0.47961 0.49026 0.50217 0.51342 0.51769 0.52867 0.53322 0.53996 0.54976 0.55076 0.55999 0.57183 0.57402 0.57571 0.58443 0.60645 0.61762 0.62052 0.62660 0.63275 0.64256 0.65000 0.65525 0.65728 0.67283 0.67840 0.69226 0.70353 0.71000 0.71970 0.72608 0.73827 0.75131 0.76033 0.77545 0.77862 0.80129 0.81003 0.82528 0.83309 0.83714 0.84097 0.85160 0.86125 0.87349 0.87603 0.88402 0.89175 0.89595 0.91431 0.91915 0.92658 0.94097 0.94993 0.95746 0.96283 0.96766 0.97513 0.97754 0.98598 0.99177 1.00444 1.01302 1.01673 1.02407 1.02973 1.04040 1.04205 1.05117 1.05401 1.06577 1.07080 1.07313 1.08639 1.10274 1.10451 1.10925 1.11633 1.12228 1.13247 1.14223 1.15606 1.16175 1.17144 1.18039 1.18497 1.19276 1.20038 1.21646 1.22028 1.23364 1.24439 1.25391 1.25684 1.26471 1.27440 1.28508 1.28752 1.29617 1.30303 1.30902 1.31319 1.32440 1.33437 1.34545 1.35117 1.36384 1.37017 1.38245 1.38691 1.39062 1.39670 1.41335 1.41860 1.42521 1.44465 1.45188 1.45829 1.46027 1.46711 1.47924 1.49918 1.51649 1.52904 1.53920 1.55336 1.55903 1.55921 1.56956 1.57149 1.58858 1.59926 1.61377 1.62538 1.62881 1.63184 1.64519 1.66885 1.67290 1.68603 1.69055 1.70347 1.71735 1.73588 1.75496 1.77470 1.79198 1.80527 1.81582 1.83878 1.85848 1.88281 1.89238 1.91175 1.94523 1.95072 1.98692 2.00222 2.02920 2.04582 2.06385 2.09450 2.10681 2.13159 2.16848 2.20987 2.23043 2.25200 2.25617 2.27608 2.29538 2.30123 2.33126 2.35508 2.36932 2.39560 2.44936 2.52233 2.60782 2.63139 2.64676 2.67343 2.71119 2.72931 2.75185 2.75898 2.78511 2.79348 2.80675 2.82505 2.83308 2.83891 2.86158 2.87088 2.88549 2.90526 2.95715 2.99189 3.02403 3.04639 3.11244 3.12796 3.13737 3.16104 3.17442 3.18973 3.20509 3.21955 3.22442 3.25565 3.27921 3.28806 3.30540 3.32087 3.33435 3.34609 3.34975 3.35452 3.38021 3.39547 3.40525 3.41513 3.43079 3.44362 3.45913 3.46829 3.47342 3.49198 3.49481 3.50054 3.50110 3.52025 3.53011 3.54343 3.56785 3.57529 3.58911 3.60446 3.62097 3.62572 3.67508 3.72235 3.73769 3.81707 3.82365 3.84409 3.86719 3.88538 3.93576 3.96352 4.00795 4.02687 4.04201 4.05121 4.05449 4.08275 4.11322 4.12201 4.13279 4.14044 4.18485 4.18992 4.19666 4.21944 4.24807 4.27371 4.27883 4.30291 4.32699 4.34012 4.34355 4.36940 4.39824 4.41181 4.43020 4.62606 4.63355 4.64402 4.64766 4.65058 4.65955 4.66362 4.68018 4.68283 4.70190 4.70613 4.72341 4.73802 4.74636 4.75646 4.78458 4.80516 4.82138 4.82651 4.84177 4.84925 4.86205 4.88519 4.90504 4.91332 4.92006 4.95221 4.96780 4.98701 4.99946 5.03198 5.03834 5.04661 5.06095 5.06865 5.08388 5.11469 5.12182 5.13141 5.16239 5.17188 5.17981 5.19717 5.20424 5.21480 5.23143 5.25176 5.25900 5.28423 5.29034 5.29215 5.29979 5.30647 5.32318 5.32631 5.35902 5.36523 5.36875 5.37866 5.38955 5.39780 5.41662 5.42149 5.43002 5.44224 5.45369 5.45977 5.46893 5.48305 5.50294 5.53079 5.54732 5.55470 5.55885 5.56628 5.58609 5.59161 5.59695 5.60167 5.60879 5.61882 5.64777 5.66765 5.67727 5.70988 5.71951 5.72711 5.73991 5.76036 5.77130 5.79716 5.80582 5.82147 5.84691 5.89086 5.90529 5.91758 5.94866 5.95939 6.10765 6.41845 6.43103 6.50226 6.51336 6.52508 6.56610 6.63697 6.64198 6.64432 6.64678 6.65575 6.70843 6.72442 6.74644 6.76258 6.79155 6.85784 6.90376 6.92170 6.94005 6.94508 6.95093 6.95583 6.98680 6.99085 6.99914 7.00815 7.01749 7.02631 7.04456 7.04894 7.06895 7.09300 7.10233 7.14864 7.15416 7.18422 7.22933 7.35494 7.36506 7.40195 7.44327 7.45051 7.65326 8.04851 8.06745 14.37436 14.37796 14.38169 14.38665 14.38825 14.39395 14.40148 14.40544 14.41327 14.41859 14.42704 14.43290 14.44105 14.44511 14.44661 14.45552 14.46176 14.46877 14.48150 14.48857 14.49788 14.51218 14.53031 14.58819 14.66860 14.66940 14.67912 14.68226 14.68871 14.70333 14.70778 14.77081 14.94365 15.04329 15.05306 15.06147 15.06294 15.06918 15.07629 15.09190 15.98587 19.32353 19.33994 19.34744 19.35921 19.36920 19.38803 19.40115 19.40824 19.44394 19.45645 19.50036 19.56495 19.58000 19.65211 19.68326 50.02067 50.02547 50.03294 50.04067 50.05311 50.05996 50.08793 50.12310 66.98914 67.07106 67.07350 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 1.339910 -0.503489 -0.481570 -0.507646 -1.204328 0.655002 0.744685 0.488508 0.357470 -0.859008 0.391456 -0.845889 0.527208 0.435953 0.302681 -0.795668 0.300514 -0.773923 0.401860 -0.745028 0.462898 0.283471 -0.741710 0.300317 0.462562 -0.755869 0.459093 0.300539 -0.00000 -2.5541 8.1385 5.0968 9.9366 -63.3054 -76.0489 -77.9328 2.3889 -6.6145 0.8251 9.1236 -3.6198 -5.5038 2.3889 -6.6145 0.8251 -94.8883 103.6031 4.0377 -23.7119 18.1014 66.5858 24.4576 -14.9318 22.2134 -0.7592 -1864.1023 -1173.4274 -519.2036 -73.0671 -117.1564 60.7990 31.3140 7.1613 7.5319 -489.2384 -318.4968 -339.1948 16.3545 -32.9043 12.1439 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-053 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF46water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6020588 RMSD=2.461e-09 Dipole=-0.6735897,1.6463564,3.4812043 Quadrupole=5.1811908,-5.7676405,0.5864497,-1.5390864,5.4499449,0.6448597 PG=C01 [X(B1F3H16O8)] 0 0.9530645073 -0.3339993197 -1.3830187692 0 1.0904410297 -0.3649606058 -2.7702051966 0 -0.1331650002 -1.1484765715 -0.9889126809 0 2.1305810139 -0.7866718751 -0.7542245615 0 0.7257381165 1.0820123387 -0.9727590895 0 -0.000960343 1.5575663602 -1.5233017559 0 0.5123599638 1.2397310574 0.0298803981 0 2.8294475417 -1.3131702014 0.8757480347 0 -0.8170016969 -1.6058238591 0.7196563036 0 0.1156704601 1.5721295367 1.4371167518 0 -0.8552664793 1.4329266127 1.4407351599 0 -1.1292047592 2.1888088989 -2.3270816187 0 -1.9272595412 1.6855269307 -2.0222550728 0 0.4608686633 0.8824467537 2.0477294647 0 -1.275936838 3.1039960151 -2.0550414788 0 3.0868226196 -1.584716515 1.771987224 0 3.9094478404 -1.1115706243 1.9502321251 0 -1.2058452442 -1.6394092846 1.6082917402 0 -0.4846294101 -1.3256770082 2.1924855658 0 -3.1874201231 0.6993343134 -1.3954742707 0 -3.0048182466 0.6818861592 -0.4288546235 0 -3.014323054 -0.2013061526 -1.6977433341 0 0.9178091069 -0.5215794836 3.0394765198 0 1.0165916493 -0.4696322397 3.9978878708 0 1.7530756053 -0.9098955132 2.6884714479 0 -2.5353404491 0.7211247208 1.2801586071 0 -2.1849206361 -0.1811668241 1.4788469349 0 -3.2206628735 0.8982165941 1.9365087986