Gaussian 16 GINC-CIBELES2-095 LAMSABHI Optimization 8h2O-BF3/ CONF47 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:.7072,-1.7304,.0473;.1945,-3.0123,-.0789;2.0959,-1.7615,.1733;.3504,-.9658,-1.0607;.1546,-1.1333,1.307;.6214,-.2553,1.6146;-.8746,-.9472,1.3052;.5211,2.1546,-.6432;-2.1994,-1.0176,-1.9624;-2.2909,-.5901,1.3101;-2.2673,.3781,1.5054;1.2089,1.0175,2.033;1.304,1.5434,1.1871;-2.5439,-.6271,.3672;2.1075,.8584,2.3425;1.4001,2.2985,-.2492;2.0158,1.7284,-.7538;-2.6881,-.3629,-1.4535;-3.5588,-.3253,-1.8616;-1.3017,2.0383,-1.0757;-1.6696,2.7073,-1.662;-1.7552,1.2037,-1.3061;3.2141,.6287,-1.5208;2.7599,.3356,-2.3172;3.1589,-.1333,-.934;-2.041,2.1073,1.5945;-1.8017,2.2075,.6506;-1.2024,2.1944,2.0586; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084069/Gau-17094.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084069/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF47 #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/ CONF47 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 8 9 10 10 11 12 12 13 14 16 17 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 26 13 15 16 18 17 23 19 22 21 22 27 24 25 27 28 1.3864 1.3948 1.3927 1.4996 1.0409 1.0458 1.463 1.4607 0.9739 1.877 0.9625 0.988 0.977 1.7462 1.0006 0.9636 1.6256 1.8454 0.9791 1.7983 0.9623 1.8293 0.9626 0.9774 1.8053 0.9625 0.9634 0.9789 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 9 14 14 19 8 8 8 21 21 22 17 17 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 14 19 22 19 22 22 21 22 27 22 27 27 24 25 25 27 28 28 110.8411 109.9084 107.9605 109.8237 107.4538 110.8133 114.7603 115.5969 106.9583 102.5363 103.8062 103.5395 104.6903 108.8265 105.6387 103.62 105.8427 102.8244 112.6154 105.1792 111.4775 119.6483 90.1872 117.5243 117.9391 123.9055 92.4552 105.812 114.2908 100.1882 102.9851 100.7022 103.6579 94.8081 103.1359 104.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 10 12 10 16 18 20 5 5 16 10 12 10 16 18 20 6 7 8 11 13 14 17 22 27 6 7 8 11 13 14 17 22 27 12 10 20 26 16 18 23 20 26 12 10 20 26 16 18 23 20 26 11 8 1 6 1 1 1 1 1 11 8 1 6 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7834 183.2803 174.4732 175.6051 173.4092 178.0834 178.4745 169.2855 180.697 182.2575 168.6425 171.124 178.5777 193.256 185.585 189.51 184.0873 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 14 14 6 6 15 15 13 13 13 17 17 17 8 8 13 13 9 9 9 14 14 14 19 19 19 8 8 21 21 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 12 12 12 12 16 16 16 16 16 16 16 16 16 16 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 18 18 18 18 18 18 26 26 26 26 16 16 16 16 20 20 20 20 20 20 23 23 23 23 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 22 9 19 22 27 28 27 28 8 17 8 17 21 22 27 21 22 27 24 25 24 25 8 21 27 8 21 27 8 21 27 11 28 11 28 11 28 167.5701 -67.1822 47.9681 173.2158 -72.0206 53.227 -121.7958 -14.6838 6.2087 113.3208 42.7694 -70.1492 -85.9549 161.1265 37.4139 165.9977 -73.9525 141.296 -90.1202 29.9297 77.2078 -27.5095 -28.4711 -133.1884 47.1146 -62.3246 161.2402 51.801 151.5452 -67.2064 34.4386 -100.1642 41.0842 142.7293 15.1618 -91.6777 123.0343 16.1947 -42.4063 104.3066 -138.2452 71.1164 -142.1706 -24.7224 -166.5065 -19.7936 97.6546 -101.5747 1.3977 135.118 -121.9096 22.9678 125.9402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 949.9771303760 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= 1.61D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 82 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00196 0.00233 0.00281 0.00390 0.00479 0.00522 0.00686 0.00730 0.00827 0.00965 0.01124 0.01158 0.01251 0.01503 0.01553 0.01839 0.02056 0.02209 0.02552 0.02912 0.03110 0.03289 0.03503 0.03859 0.04607 0.04797 0.04893 0.05181 0.05286 0.05377 0.05587 0.05828 0.05870 0.06237 0.06476 0.06661 0.06813 0.07316 0.07858 0.07994 0.08183 0.08650 0.08909 0.09785 0.09915 0.10664 0.11848 0.11914 0.12365 0.14557 0.15197 0.17166 0.22429 0.23969 0.25234 0.27917 0.33638 0.38331 0.41889 0.43282 0.44785 0.46409 0.47945 0.49258 0.50228 0.51316 0.51856 0.52079 0.53453 0.54394 0.54814 0.54900 0.55115 0.55335 0.57080 0.59014 0.79933 -6.45420058e-08 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 2.63140 2.66294 2.67587 2.81946 1.93483 1.95670 2.89783 2.85616 1.85043 3.45740 1.83651 1.86437 1.84935 3.40130 1.88475 1.82466 3.16934 3.50590 1.85318 3.42680 1.82435 3.39086 1.82369 1.85519 3.48918 1.82473 1.83470 1.85047 1.84014 1.94311 1.91516 1.89911 1.89911 1.87443 1.93282 2.02299 2.03539 1.86364 1.73817 1.78883 1.81459 1.89437 2.00776 1.86985 1.76320 1.85746 1.78146 1.67050 1.85516 1.86509 2.23654 1.62269 2.14181 2.06670 1.97344 1.60767 1.85276 2.13952 1.80738 1.92303 1.77868 1.82604 1.65297 1.69774 1.80668 3.01094 3.04427 3.11766 2.93906 3.05727 2.86017 3.07778 2.96414 2.91996 3.11738 3.22189 2.94560 3.00795 2.99527 3.36588 3.32347 3.25895 3.16437 2.72222 -1.34361 0.61688 2.83424 -1.45455 0.76281 -2.35827 -0.50756 -0.09649 1.75421 0.67200 -1.45819 -1.60793 2.54506 0.29434 2.29047 -1.57062 2.03753 -2.24953 0.17257 1.60123 -0.20865 -0.19943 -2.00931 1.12948 -0.76828 -2.95574 1.42968 2.64205 -1.39774 0.41903 -1.80871 0.43468 2.25145 0.46984 -1.46378 2.29404 0.36042 -0.03955 2.30905 -1.69546 1.63247 -2.30212 -0.02344 -2.20633 0.14226 2.42094 -1.89712 -0.20224 2.17086 -2.41744 0.08519 1.78007 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00014 0.00021 -0.00008 0.00040 0.00012 -0.00157 -0.00004 -0.00005 0.00077 0.00004 -0.00009 0.00022 0.00144 0.00013 0.00003 -0.00058 -0.00366 -0.00004 0.00111 0.00000 0.00162 0.00000 -0.00012 -0.00113 0.00002 0.00003 0.00005 -0.00001 -0.00003 0.00001 0.00011 -0.00026 0.00020 -0.00002 -0.00045 -0.00045 -0.00020 -0.00006 -0.00053 -0.00014 -0.00055 0.00006 -0.00003 0.00010 -0.00004 0.00225 -0.00038 0.00011 0.00015 -0.00133 -0.00035 0.00154 0.00140 -0.00030 0.00052 0.00008 -0.00158 -0.00036 -0.00015 -0.00195 -0.00011 -0.00066 -0.00081 -0.00007 0.00078 -0.00016 -0.00042 0.00001 0.00042 0.00200 0.00124 -0.00140 0.00122 0.00162 0.00015 0.00012 -0.00084 -0.00035 -0.00198 -0.00036 -0.00047 -0.00023 0.00008 -0.00111 -0.00005 -0.00124 0.00016 -0.00103 0.00108 0.00078 -0.00020 -0.00051 -0.00209 -0.00123 -0.00051 0.00035 -0.00002 -0.00073 -0.00017 0.00013 -0.00058 -0.00002 0.00026 0.00045 0.00088 0.00107 0.00212 0.00164 0.00200 0.00153 -0.00283 -0.00169 -0.00186 -0.00043 0.00071 0.00054 -0.00348 -0.00246 -0.00196 -0.00095 -0.00016 0.00144 -0.00035 -0.00068 0.00092 -0.00087 -0.00155 0.00005 -0.00174 0.00156 0.00075 0.00027 -0.00054 0.00137 0.00055 0.00009 -0.00015 -0.00020 0.00010 -0.00042 -0.00021 0.00172 0.00047 0.00005 -0.00087 -0.00003 0.00015 -0.00025 -0.00213 -0.00014 -0.00002 0.00091 0.00446 0.00006 -0.00141 0.00001 -0.00164 -0.00000 0.00014 0.00099 -0.00001 -0.00003 -0.00005 0.00001 0.00007 0.00001 -0.00013 0.00026 -0.00022 0.00002 0.00034 0.00054 0.00026 -0.00021 0.00027 0.00009 0.00058 -0.00012 0.00002 -0.00007 0.00006 -0.00248 0.00053 -0.00015 -0.00052 0.00167 0.00075 -0.00201 -0.00178 0.00068 -0.00061 -0.00003 0.00202 -0.00002 -0.00015 0.00204 0.00009 0.00093 0.00089 0.00010 -0.00058 0.00012 0.00059 0.00033 -0.00049 -0.00189 -0.00113 0.00126 -0.00107 -0.00163 -0.00006 -0.00000 0.00112 0.00017 0.00251 0.00007 0.00035 0.00027 0.00034 0.00159 0.00046 0.00171 0.00027 0.00153 -0.00039 -0.00027 0.00085 0.00097 0.00196 0.00118 0.00024 -0.00054 -0.00022 0.00089 0.00030 -0.00071 0.00040 -0.00019 -0.00069 -0.00094 -0.00104 -0.00129 -0.00245 -0.00194 -0.00236 -0.00186 0.00308 0.00201 0.00178 0.00050 -0.00057 -0.00079 0.00360 0.00265 0.00207 0.00112 -0.00040 -0.00220 -0.00003 0.00037 -0.00143 0.00074 0.00186 0.00007 0.00223 -0.00155 -0.00060 0.00009 0.00104 -0.00100 -0.00005 0.00005 -0.00001 0.00001 0.00002 -0.00002 -0.00010 0.00015 0.00043 -0.00001 -0.00010 0.00001 0.00006 -0.00003 -0.00070 -0.00001 0.00001 0.00033 0.00080 0.00002 -0.00030 0.00001 -0.00002 0.00000 0.00002 -0.00014 0.00001 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00003 -0.00000 -0.00003 0.00000 -0.00011 0.00009 0.00006 -0.00027 -0.00026 -0.00005 0.00003 -0.00005 -0.00001 0.00004 0.00002 -0.00022 0.00014 -0.00004 -0.00037 0.00034 0.00040 -0.00046 -0.00038 0.00038 -0.00009 0.00005 0.00044 -0.00037 -0.00029 0.00010 -0.00001 0.00028 0.00009 0.00003 0.00020 -0.00004 0.00017 0.00034 -0.00008 0.00011 0.00012 -0.00015 0.00015 -0.00002 0.00010 0.00012 0.00028 -0.00018 0.00053 -0.00029 -0.00012 0.00004 0.00042 0.00048 0.00041 0.00047 0.00043 0.00049 0.00070 0.00052 0.00065 0.00047 -0.00013 -0.00005 -0.00027 -0.00019 -0.00024 0.00016 0.00013 -0.00057 -0.00018 -0.00021 -0.00043 -0.00049 -0.00015 -0.00022 -0.00033 -0.00030 -0.00036 -0.00033 0.00025 0.00031 -0.00008 0.00008 0.00014 -0.00025 0.00013 0.00019 0.00011 0.00017 -0.00056 -0.00076 -0.00038 -0.00031 -0.00051 -0.00013 0.00032 0.00012 0.00050 0.00001 0.00015 0.00036 0.00050 0.00036 0.00050 2.63145 2.66293 2.67588 2.81948 1.93480 1.95660 2.89798 2.85659 1.85043 3.45730 1.83652 1.86443 1.84932 3.40060 1.88474 1.82467 3.16967 3.50670 1.85321 3.42650 1.82436 3.39084 1.82369 1.85520 3.48904 1.82475 1.83470 1.85047 1.84014 1.94314 1.91519 1.89908 1.89910 1.87440 1.93282 2.02288 2.03548 1.86370 1.73790 1.78857 1.81454 1.89440 2.00771 1.86984 1.76324 1.85748 1.78124 1.67064 1.85512 1.86473 2.23688 1.62310 2.14134 2.06632 1.97382 1.60758 1.85281 2.13996 1.80701 1.92274 1.77877 1.82603 1.65325 1.69782 1.80670 3.01114 3.04423 3.11784 2.93939 3.05719 2.86028 3.07789 2.96399 2.92011 3.11737 3.22199 2.94572 3.00824 2.99509 3.36641 3.32318 3.25883 3.16440 2.72264 -1.34312 0.61729 2.83471 -1.45412 0.76330 -2.35757 -0.50704 -0.09584 1.75468 0.67187 -1.45824 -1.60820 2.54487 0.29410 2.29063 -1.57049 2.03695 -2.24971 0.17236 1.60080 -0.20914 -0.19958 -2.00952 1.12915 -0.76858 -2.95610 1.42935 2.64230 -1.39743 0.41894 -1.80864 0.43483 2.25120 0.46996 -1.46359 2.29414 0.36059 -0.04011 2.30829 -1.69584 1.63216 -2.30263 -0.02357 -2.20602 0.14238 2.42144 -1.89711 -0.20209 2.17122 -2.41694 0.08555 1.78057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001412 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.226625e-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 8 9 10 10 11 12 12 13 14 16 17 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 26 13 15 16 18 17 23 19 22 21 22 27 24 25 27 28 1.3925 1.4092 1.416 1.492 1.0239 1.0354 1.5335 1.5114 0.9792 1.8296 0.9718 0.9866 0.9786 1.7999 0.9974 0.9656 1.6771 1.8552 0.9807 1.8134 0.9654 1.7944 0.9651 0.9817 1.8464 0.9656 0.9709 0.9792 0.9738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 9 14 14 19 8 8 8 21 21 22 17 17 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 14 19 22 19 22 22 21 22 27 22 27 27 24 25 25 27 28 28 111.3317 109.7308 108.811 108.8107 107.397 110.7424 115.9088 116.6193 106.779 99.5898 102.4923 103.9685 108.5396 115.0363 107.1343 101.0242 106.4246 102.0703 95.7127 106.2931 106.8619 128.1444 92.9736 122.7165 118.4131 113.0698 92.1125 106.1554 122.5857 103.5555 110.1815 101.9106 104.6243 94.7085 97.2731 103.5151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 10 12 10 16 18 20 5 5 16 10 12 10 16 18 6 7 8 11 13 14 17 22 27 6 7 8 11 13 14 17 22 12 10 20 26 16 18 23 20 26 12 10 20 26 16 18 23 20 11 8 1 6 1 1 1 1 1 11 8 1 6 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.5144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4239 178.629 168.3955 175.1685 163.8757 176.3437 169.8326 167.3014 178.6129 184.6009 168.7705 172.3431 171.6161 192.8509 190.4208 186.724 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 14 14 6 6 15 15 13 13 13 17 17 17 8 8 13 13 9 9 9 14 14 14 19 19 19 8 8 21 21 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 12 12 12 12 16 16 16 16 16 16 16 16 16 16 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 18 18 18 18 18 18 26 26 26 26 16 16 16 16 20 20 20 20 20 20 23 23 23 23 20 20 20 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 22 9 19 22 27 28 27 28 8 17 8 17 21 22 27 21 22 27 24 25 24 25 8 21 27 8 21 27 8 21 27 11 28 11 28 11 155.9715 -76.9831 35.3445 162.3899 -83.3396 43.7058 -135.1187 -29.0809 -5.5287 100.509 38.503 -83.5483 -92.1275 145.8212 16.8643 131.2343 -89.9901 116.7416 -128.8884 9.8873 91.7438 -11.9548 -11.4263 -115.1248 64.7144 -44.0193 -169.3516 81.9148 151.3782 -80.0847 24.0084 -103.6316 24.9055 128.9986 26.9197 -83.8684 131.4386 20.6506 -2.2659 132.2986 -97.1425 93.5337 -131.9019 -1.343 -126.4136 8.1508 138.7097 -108.697 -11.5873 124.3814 -138.509 4.8809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0300361976 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:.7072,-1.7304,.0473;.1945,-3.0123,-.0789;2.0959,-1.7615,.1733;.3504,-.9658,-1.0607;.1546,-1.1333,1.307;.6214,-.2553,1.6146;-.8746,-.9471,1.3052;.5211,2.1546,-.6432;-2.1994,-1.0176,-1.9624;-2.2909,-.5901,1.3101;-2.2673,.3781,1.5054;1.2089,1.0175,2.033;1.304,1.5434,1.1871;-2.5439,-.6271,.3672;2.1075,.8584,2.3425;1.4001,2.2985,-.2492;2.0158,1.7284,-.7537;-2.6881,-.3629,-1.4535;-3.5588,-.3253,-1.8616;-1.3017,2.0383,-1.0758;-1.6696,2.7073,-1.6619;-1.7552,1.2037,-1.3061;3.2141,.6286,-1.5208;2.7599,.3356,-2.3172;3.1589,-.1334,-.934;-2.041,2.1073,1.5945;-1.8017,2.2075,.6507;-1.2024,2.1944,2.0586; 0.000000 1.386414 0.000000 1.394799 2.289888 0.000000 1.392720 2.275260 2.280939 0.000000 1.499581 2.335182 2.334290 2.381721 0.000000 2.153984 3.263651 2.553520 2.781246 1.040881 0.000000 2.167408 2.706201 3.281508 2.664316 1.045837 1.676973 0.000000 3.950256 5.207898 4.299136 3.152762 3.840315 3.303800 3.919840 0.000000 3.604889 3.641063 4.854315 2.705077 4.030331 4.618709 3.526654 4.382242 0.000000 3.447250 3.738157 4.680720 3.569119 2.505114 2.947259 1.460695 4.388187 3.301518 0.000000 3.926754 4.479451 5.038902 3.904292 2.861698 2.959340 1.932922 3.943074 3.738692 0.987966 0.000000 3.427214 4.661422 3.459583 3.773792 2.502928 1.462956 2.954711 2.988021 5.632156 3.918615 3.573672 0.000000 3.517510 4.856771 3.546444 3.501096 2.915512 1.970750 3.311035 2.082458 5.362065 4.182162 3.770115 1.000591 0.000000 3.448088 3.658861 4.780467 3.245146 2.901985 3.422493 1.941435 4.260663 2.387035 0.976958 1.543522 4.423045 4.493339 0.000000 3.732384 4.950292 3.401452 4.242242 2.975398 1.994658 3.637111 3.620918 6.371851 4.744462 4.479984 0.963622 1.565114 5.267278 0.000000 4.098823 5.448652 4.140875 3.523609 3.968711 3.256074 4.257315 0.973910 5.185339 4.939527 4.496269 2.624168 1.625582 4.949185 3.048169 0.000000 3.783889 5.123248 3.611895 3.182191 3.987545 3.389463 4.444354 1.558131 5.173905 5.308735 5.027132 2.987088 2.075502 5.253197 3.217468 0.979100 0.000000 3.956110 4.149547 5.243093 3.122629 4.036723 4.514162 3.352759 4.158571 0.962510 2.801205 3.079147 5.408159 5.152106 1.845388 6.236923 5.024646 5.195227 0.000000 4.880285 4.948309 6.178987 4.041553 4.947966 5.437160 4.197692 4.927498 1.528892 3.425935 3.674109 6.300955 6.036045 2.467471 7.154188 5.837370 6.043305 0.962309 0.000000 4.415877 5.361092 5.248104 3.428437 4.225801 4.024483 3.842448 1.877026 3.306129 3.684988 3.217283 4.124236 3.486430 3.275606 4.969786 2.837307 3.347423 2.798357 3.361378 0.000000 5.316366 6.220522 6.125174 4.234779 5.185797 4.976039 4.773984 2.478467 3.774295 4.482322 3.976683 4.979350 4.279551 3.999945 5.806925 3.403833 3.919868 3.241389 3.578426 0.962562 0.000000 4.062544 4.804435 5.080617 3.033261 3.992184 4.038235 3.495843 2.554475 2.358413 3.217012 2.974630 4.468829 3.961136 2.602667 5.324662 3.503074 3.847196 1.829305 2.428868 0.977406 1.547436 0.000000 3.782716 4.945120 3.135808 3.309750 4.523488 4.163443 5.214103 3.217250 5.675498 6.309096 6.266317 4.099033 3.437708 6.188416 4.025254 2.774194 1.798311 5.985351 6.848288 4.751585 5.309587 5.007097 0.000000 3.751437 4.774982 3.322882 3.012966 4.699021 4.514605 5.289337 3.335133 5.152857 6.286917 6.315643 4.668585 3.982293 6.021934 4.734159 3.158950 2.222223 5.560160 6.369547 4.575705 5.067080 4.707696 0.962536 0.000000 3.086156 4.219883 2.237611 2.931923 3.879159 3.598464 4.684538 3.503816 5.527249 5.911405 5.971236 3.732332 3.278838 5.870156 3.581137 3.078357 2.192121 5.874533 6.784158 4.963123 5.649205 5.106308 0.963350 1.514073 0.000000 4.967287 5.831629 5.839664 4.713042 3.924846 3.559519 3.282331 3.402118 4.737222 2.723771 1.746166 3.455633 3.416620 3.039083 4.396450 3.908587 4.702707 3.976304 4.490625 2.771601 3.332052 3.051545 6.285530 6.441242 6.200999 0.000000 4.708021 5.635907 5.583247 4.198814 3.926665 3.586876 3.352569 2.659456 4.169770 2.915532 2.072155 3.520033 3.220973 2.943797 4.468119 3.327116 4.095767 3.438020 3.976617 1.805314 2.369678 2.199705 5.689174 5.755087 5.709476 0.978873 0.000000 4.805819 5.799170 5.484790 4.704047 3.671511 3.086147 3.247242 3.204986 5.242049 3.081980 2.176951 2.683266 2.732323 3.552688 3.580595 3.479891 4.299185 4.591526 5.222005 3.139782 3.784655 3.550830 5.896543 6.188939 5.778810 0.962392 1.530236 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:1.2788,-1.3385,.1423;1.3104,-2.7183,.0113;2.5479,-.8384,.4332;.8015,-.7614,-1.032;.3872,-1.0042,1.3008;.4438,-.0163,1.6236;-.6266,-1.2246,1.169;-.2769,2.1859,-.7315;-1.403,-1.7765,-2.2265;-2.0611,-1.4346,.9906;-2.4309,-.5316,1.1456;.4474,1.382,2.0537;.4419,1.9091,1.2033;-2.1603,-1.56,.0268;1.2926,1.5758,2.4741;.4247,2.6519,-.2426;1.2688,2.3625,-.6456;-2.1633,-1.3605,-1.8078;-2.9244,-1.6555,-2.3174;-1.8496,1.3858,-1.3716;-2.3666,1.8671,-2.0255;-1.9201,.4426,-1.6182;2.8808,1.807,-1.2174;2.6757,1.3674,-2.0487;3.045,1.0782,-.6091;-2.8898,1.1526,1.1867;-2.5896,1.3418,.2745;-2.2125,1.5504,1.7428; 0.5962978 0.4929788 0.3986596 -24.64599 -24.64245 -24.64059 -19.14906 -19.14670 -19.13617 -19.13352 -19.13264 -19.12775 -19.12590 -19.11889 -6.85769 -1.20520 -1.16035 -1.15671 -1.05395 -1.03860 -1.03019 -1.02515 -1.02396 -1.01529 -1.00654 -1.00003 -0.58561 -0.56943 -0.55099 -0.54435 -0.54212 -0.53960 -0.53561 -0.53503 -0.52943 -0.52866 -0.50602 -0.49732 -0.44672 -0.43450 -0.42540 -0.42477 -0.41780 -0.41174 -0.40569 -0.40379 -0.39713 -0.39202 -0.38555 -0.37917 -0.37000 -0.36156 -0.34154 -0.33404 -0.33234 -0.33071 -0.32916 -0.32284 -0.32019 -0.00705 0.01637 0.02459 0.02756 0.05834 0.06658 0.07283 0.07909 0.09452 0.11000 0.11974 0.12247 0.13093 0.13325 0.13434 0.14665 0.15143 0.15383 0.16109 0.17118 0.17297 0.18239 0.18559 0.18735 0.19343 0.19981 0.20447 0.20853 0.21686 0.22301 0.22991 0.23944 0.24047 0.24542 0.25066 0.25628 0.26164 0.26783 0.27105 0.27537 0.27637 0.28155 0.28249 0.28857 0.29558 0.30409 0.30955 0.31484 0.32156 0.33214 0.33700 0.33888 0.35450 0.36077 0.37181 0.39157 0.39793 0.40453 0.41259 0.43417 0.43480 0.45911 0.46202 0.47080 0.48855 0.49499 0.50040 0.51635 0.52945 0.53291 0.54365 0.55559 0.56018 0.56284 0.57359 0.59057 0.59753 0.60896 0.61668 0.62457 0.62912 0.64319 0.65826 0.66794 0.68356 0.70609 0.72233 0.77446 0.92864 0.94176 0.95289 0.95908 0.96352 0.96973 0.98908 1.00056 1.01111 1.01774 1.03214 1.03566 1.04220 1.04814 1.05816 1.06682 1.07353 1.08086 1.09195 1.10591 1.11656 1.12210 1.12346 1.15398 1.16084 1.17593 1.21954 1.22968 1.24784 1.26203 1.27955 1.29481 1.30535 1.31284 1.32677 1.33124 1.34589 1.35437 1.36309 1.37414 1.38024 1.39603 1.39799 1.40493 1.41153 1.41948 1.42315 1.43546 1.44960 1.45562 1.45644 1.48858 1.50379 1.51939 1.53626 1.54738 1.55212 1.56770 1.58860 1.59285 1.60722 1.62614 1.63045 1.64873 1.66602 1.68303 1.68621 1.69791 1.71922 1.73891 1.75444 1.76067 1.76695 1.78116 1.83879 1.85020 1.88160 1.98260 1.99590 2.01136 2.02543 2.03221 2.04449 2.05483 2.08382 2.12900 2.13983 2.16559 2.22356 2.24714 2.28269 2.29400 2.32163 2.33499 2.35722 2.36716 2.39016 2.41181 2.49270 2.49568 2.55627 2.60236 2.61515 2.63298 2.65947 2.68136 2.70079 2.71205 2.72398 2.77326 2.77925 2.79743 2.80680 2.88309 2.90381 2.91904 3.07488 3.08839 3.09014 3.10482 3.11176 3.11482 3.12412 3.13066 3.14193 3.15808 3.17038 3.17470 3.18962 3.20361 3.24183 3.29520 3.30076 3.31244 3.31589 3.32435 3.33916 3.34819 3.35788 3.47190 3.59343 3.65656 3.68961 3.69223 3.72210 3.73176 3.74583 3.77846 3.80451 3.80987 3.81239 3.82939 3.83740 3.85467 3.88405 3.90217 3.91082 3.91520 3.92559 3.93971 3.94366 3.94542 3.95924 3.97318 3.98527 4.10602 4.26531 4.28412 4.40996 4.65224 4.66198 5.00244 5.00859 5.01441 5.02380 5.02784 5.03501 5.04475 5.13629 5.37178 5.38603 5.39505 5.41797 5.42988 5.45059 5.51195 5.60533 5.61049 5.62350 5.66633 5.67965 5.68820 5.71585 5.76387 5.82621 6.32366 6.32781 6.35613 6.40738 6.42495 6.45682 6.48308 6.60710 6.60833 14.58246 49.88337 49.89211 49.90320 49.90895 49.92333 49.95372 49.95903 49.98472 66.83440 66.84353 66.86144 1-A. -5.4896 2.2018 -6.5376 8.8161 -77.7607 -93.5014 -56.5972 7.3054 21.5765 10.0540 -1.8076 -17.5483 19.3559 7.3054 21.5765 10.0540 -21.8763 -15.6473 -49.9131 -42.2143 -9.7121 -61.8450 -12.6255 3.6616 -22.7626 2.1491 -1751.5500 -1459.4744 -590.9770 26.2016 225.4830 -18.2351 61.5724 108.0117 48.1751 -521.0966 -276.3237 -267.4910 56.5674 103.6102 36.3375 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; 0.000000 1.392476 0.000000 1.409169 2.313512 0.000000 1.416009 2.296826 2.297312 0.000000 1.491992 2.346239 2.338597 2.393240 0.000000 2.146924 3.241490 2.491772 2.876917 1.023866 0.000000 2.163923 2.797916 3.269464 2.622437 1.035439 1.653036 0.000000 4.395430 5.743252 4.491088 3.854064 4.092875 3.472785 4.137476 0.000000 3.014038 3.686028 4.068235 1.858161 3.300917 3.707791 2.905378 3.697481 0.000000 3.520724 3.981780 4.715690 3.554913 2.541993 2.938894 1.511413 4.505099 2.972020 0.000000 3.990995 4.677781 5.005020 4.018101 2.831829 2.880239 1.937663 4.048175 3.400982 0.986582 0.000000 3.535000 4.729723 3.481942 4.033171 2.551919 1.533466 2.951559 2.960024 4.639927 3.845767 3.390164 0.000000 3.707827 5.034508 3.547128 3.901009 3.031529 2.078184 3.406750 2.097555 4.427024 4.225793 3.754282 0.997367 0.000000 3.551809 4.058500 4.793527 3.198699 2.921013 3.339541 1.970277 4.247938 2.178379 0.978635 1.548287 4.240023 4.409379 0.000000 4.009649 5.131083 3.671862 4.692180 3.113627 2.130035 3.677865 3.674373 5.508547 4.676997 4.245203 0.965568 1.579399 5.140281 0.000000 4.396244 5.786279 4.190206 4.066348 4.146731 3.396269 4.414798 0.979208 4.320386 5.038066 4.592691 2.666065 1.677143 4.901869 3.170730 0.000000 3.958925 5.331402 3.598853 3.560561 4.041894 3.424267 4.445997 1.569581 4.097925 5.249854 4.976928 3.029991 2.112431 5.045874 3.470491 0.980662 0.000000 3.820293 4.474985 4.907375 2.788008 3.808971 4.135752 3.196421 3.781336 0.971841 2.792655 3.110701 4.911557 4.703721 1.855241 5.840909 4.557600 4.520223 0.000000 4.512111 4.997812 5.615118 3.371964 4.661417 5.061197 4.043592 4.550989 1.550134 3.540859 3.933367 5.870557 5.631475 2.566398 6.795295 5.352618 5.259208 0.965404 0.000000 4.905340 6.060217 5.475362 4.151784 4.444880 4.091913 4.048829 1.829579 3.154513 3.779512 3.293847 3.910613 3.376760 3.316583 4.806301 2.796486 3.288198 2.762656 3.429989 0.000000 5.808545 6.941245 6.363214 4.950082 5.402168 5.053994 4.972552 2.441099 3.785297 4.565411 4.067465 4.791775 4.200898 4.030829 5.654696 3.389741 3.898056 3.270985 3.731976 0.965054 0.000000 4.454898 5.484859 5.211146 3.557200 4.140955 4.015849 3.650167 2.391397 2.275056 3.302640 3.055817 4.203414 3.773592 2.647084 5.143116 3.325679 3.587627 1.794367 2.454445 0.981723 1.556385 0.000000 3.624159 4.804921 2.873820 3.267692 4.315129 3.978777 4.949758 3.270322 4.398246 6.026721 6.020306 4.077842 3.406817 5.783097 4.335481 2.783732 1.813385 5.109772 5.716086 4.737506 5.355030 4.740869 0.000000 3.812006 4.881812 3.285378 3.135717 4.685923 4.508711 5.209966 3.552896 4.108828 6.175276 6.255699 4.779482 4.097873 5.789671 5.152372 3.292241 2.330010 4.842706 5.310618 4.771439 5.303348 4.641583 0.965608 0.000000 2.759323 3.905346 1.906862 2.660768 3.553552 3.331428 4.286185 3.533175 4.095449 5.499392 5.589695 3.708125 3.246678 5.341462 3.954225 3.099451 2.226586 4.889686 5.543141 4.867694 5.605296 4.762672 0.970880 1.532449 0.000000 4.947205 5.934030 5.593160 4.946607 3.736764 3.254563 3.205870 3.365141 4.411659 2.767760 1.799891 2.878186 3.082708 3.102365 3.672484 3.844956 4.536232 4.081222 4.941683 2.809762 3.475538 3.140456 5.990098 6.370332 5.766249 0.000000 4.889207 5.968743 5.522367 4.625160 3.904991 3.436507 3.394060 2.646808 3.903324 2.967909 2.118452 3.077602 2.973003 2.990032 3.954625 3.302744 3.996793 3.517095 4.348074 1.846397 2.501960 2.285319 5.521239 5.807004 5.417733 0.979224 0.000000 4.480591 5.541584 4.940476 4.668648 3.232696 2.558758 2.955475 3.111632 4.509413 2.996700 2.152113 1.948080 2.283038 3.429584 2.702775 3.359729 4.023381 4.384746 5.313819 3.113863 3.894758 3.479064 5.422270 5.919278 5.154449 0.973762 1.533876 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:1.8924,-.6607,.1415;2.7693,-1.7424,.1302;2.543,.5225,.5446;1.3549,-.4675,-1.1543;.807,-.9316,1.1287;.3346,-.1078,1.5115;.0654,-1.5912,.8336;-1.5767,1.9544,-.5268;-.1551,-1.1131,-2.0237;-1.1408,-2.4203,.4568;-1.8549,-1.85,.8284;-.5423,1.0133,2.0821;-.7071,1.6843,1.3628;-1.2027,-2.277,-.5093;-.1621,1.4879,2.8321;-1.057,2.5962,-.0006;-.1795,2.6635,-.4331;-1.0676,-1.4224,-2.1505;-1.1005,-1.8152,-3.0318;-2.6493,.6289,-1.1899;-3.3678,.8744,-1.7856;-2.1468,-.0806,-1.6459;1.5605,2.7859,-.9287;1.656,2.5716,-1.8654;1.9551,2.0308,-.4631;-2.8949,-.4873,1.377;-2.9477,-.0662,.4945;-2.2007,.0225,1.8313; 0.6170147 0.4810307 0.4020062 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= 371 371 371 371 371 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= 1.74D-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 -2.15977638e+00 8.66263578e-01 -2.57207737e+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 -0.003010844 0.004053655 0.006532062 -0.004323746 -0.010170665 -0.000679834 0.010492925 0.001111481 0.000855925 -0.003336286 0.005766392 -0.007397568 -0.000819476 0.000717091 0.001577791 -0.001429827 -0.003200963 -0.001724497 0.004116961 -0.001383538 -0.000933335 -0.003383885 0.000276615 -0.001007894 0.003350906 -0.002872444 -0.001306935 -0.002810954 -0.000231112 0.001417421 -0.000372061 0.000137153 0.000459202 -0.000825001 0.002324565 0.001564848 0.000210724 -0.000098340 0.000828471 -0.000518191 0.000027706 -0.002699163 0.002353875 -0.000106228 0.001431792 -0.000065480 0.002465333 -0.000103286 0.001656194 -0.000816881 -0.001078379 0.001376282 0.001770312 0.003046151 -0.003861345 0.000693747 -0.001358006 0.002563299 0.000355154 0.002179761 -0.000874024 0.001901018 -0.001807170 -0.001560769 -0.002099037 -0.000451963 0.001616668 0.003323913 0.000088700 -0.001339832 -0.000628429 -0.003918332 -0.000798146 -0.004353484 0.003911986 -0.002831614 0.000380584 0.000954043 0.000954072 0.000198414 -0.003081298 0.003469573 0.000457988 0.002699505 0.010492925 0.002850674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559261808470 -936.559271575045 -0.000009766575 -936.559271559997 0.000000015048 -936.559271696545 -0.000000136548 -936.559271697432 -0.000000000887 -936.559271697764 -0.000000000332 -936.559271697760 0.000000000004 -936.559271698 7 9.335152115805e+02 -4.124164546604e+03 1.301708869445e+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) PT58789.800S Fri May 5 11:53:04 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 0.930620 -0.418608 -0.434510 -0.396872 -0.903856 0.586481 0.553197 0.390815 0.316527 -0.759108 0.402130 -0.805796 0.465642 0.377994 0.338114 -0.808538 0.422860 -0.655886 0.356432 -0.724963 0.340316 0.397504 -0.599440 0.297257 0.312114 -0.663349 0.376966 0.305958 -0.00000 -24.65808 -24.65601 -24.64992 -19.16647 -19.14174 -19.13802 -19.13245 -19.13226 -19.12927 -19.11858 -19.11644 -6.87456 -1.21273 -1.16979 -1.16612 -1.06710 -1.03401 -1.02824 -1.02070 -1.01835 -1.01703 -1.00229 -0.99661 -0.60043 -0.58105 -0.56115 -0.54769 -0.54348 -0.54177 -0.53470 -0.53272 -0.52901 -0.52336 -0.51183 -0.50393 -0.44980 -0.43453 -0.43207 -0.42696 -0.42280 -0.41217 -0.40868 -0.40580 -0.39938 -0.39485 -0.38902 -0.38134 -0.37688 -0.37060 -0.34069 -0.33854 -0.33225 -0.32990 -0.32824 -0.31982 -0.31807 -0.00553 0.02299 0.02535 0.02725 0.05781 0.07009 0.07601 0.07855 0.10056 0.10743 0.11716 0.12073 0.12579 0.13333 0.13898 0.14782 0.15525 0.15981 0.16587 0.17067 0.17969 0.18213 0.18684 0.19330 0.19880 0.20333 0.20939 0.21267 0.21843 0.22556 0.22796 0.24079 0.24528 0.24851 0.25226 0.25493 0.26026 0.26123 0.26701 0.26952 0.27263 0.28042 0.28359 0.28679 0.29239 0.29712 0.30199 0.30873 0.31369 0.31847 0.32937 0.33421 0.34399 0.35541 0.37328 0.38114 0.39030 0.40724 0.42431 0.42921 0.43809 0.45600 0.46560 0.47860 0.49286 0.50337 0.50809 0.52281 0.53231 0.54030 0.54371 0.55430 0.55931 0.56496 0.57587 0.58359 0.59300 0.60043 0.60956 0.62001 0.62616 0.65504 0.65913 0.66139 0.69286 0.70327 0.71680 0.77486 0.92077 0.94505 0.95219 0.95879 0.97158 0.97670 0.99172 1.00123 1.00901 1.01883 1.02320 1.02740 1.04577 1.05361 1.06064 1.07149 1.07530 1.08741 1.09194 1.10075 1.11211 1.12345 1.12527 1.13616 1.16405 1.19254 1.23349 1.24806 1.26707 1.27230 1.28300 1.29535 1.30711 1.31483 1.32063 1.33611 1.34295 1.34696 1.35411 1.36404 1.36995 1.38838 1.39897 1.40401 1.40819 1.41185 1.42666 1.44509 1.44597 1.45139 1.46542 1.47187 1.48414 1.49880 1.51129 1.52136 1.52703 1.55087 1.56557 1.58820 1.59554 1.60319 1.62183 1.64018 1.65828 1.66428 1.68951 1.71657 1.72268 1.73005 1.73497 1.77395 1.78109 1.80245 1.82073 1.86051 1.87717 1.96597 2.00660 2.01242 2.03657 2.03891 2.05773 2.06157 2.10878 2.20179 2.20835 2.22330 2.24828 2.25598 2.27833 2.30384 2.32348 2.34528 2.36274 2.38381 2.39921 2.40795 2.46573 2.48730 2.53903 2.56919 2.59427 2.61365 2.67855 2.68996 2.70539 2.71003 2.72998 2.75400 2.77284 2.82056 2.83134 2.85284 2.90672 2.92300 3.07481 3.08386 3.09309 3.09646 3.10574 3.11822 3.12118 3.14140 3.14701 3.15504 3.16631 3.17605 3.19303 3.20704 3.23436 3.29781 3.30078 3.30268 3.31294 3.32312 3.33957 3.35082 3.38738 3.46960 3.60927 3.66978 3.69598 3.71275 3.71984 3.73893 3.75181 3.76925 3.79531 3.79812 3.80188 3.81761 3.83258 3.83726 3.88243 3.90000 3.90497 3.90981 3.91663 3.92527 3.93465 3.95234 3.95633 3.95940 3.96554 4.08465 4.23465 4.24832 4.38162 4.64283 4.65109 4.99687 5.01256 5.01972 5.02742 5.03242 5.04083 5.06162 5.10683 5.36462 5.37987 5.41561 5.42557 5.45668 5.46451 5.49824 5.56133 5.63061 5.64552 5.66366 5.67276 5.69542 5.70797 5.75324 5.75906 6.30496 6.33684 6.36726 6.40060 6.41273 6.44170 6.48089 6.61421 6.64959 14.55361 49.89108 49.90067 49.91158 49.91587 49.93101 49.93337 49.95444 49.98292 66.82330 66.83016 66.84661 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 1.002366 -0.396863 -0.442376 -0.446427 -0.890548 0.593871 0.561633 0.402089 0.320404 -0.760330 0.391227 -0.805433 0.436279 0.365789 0.359345 -0.816557 0.433226 -0.686115 0.376500 -0.751228 0.353160 0.410508 -0.662387 0.309575 0.330102 -0.695052 0.369088 0.338154 -0.00000 -1.93763477e+00 4.78034721e-01 -2.41009055e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9250 1.2150 -6.1258 7.9535 -93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074 -13.5766 -15.7683 29.3450 3.7183 13.1010 9.7074 -36.0342 -29.8717 -40.8583 -3.0756 26.2788 -63.6149 -7.1213 10.9616 -22.0285 -9.2567 -1747.5766 -1516.4749 -478.0227 -24.9473 169.8489 -7.5840 66.5954 78.5281 102.9039 -554.0062 -362.1230 -227.8831 -4.9106 25.9832 21.0711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5592717 2.118E-9 8.454E-6 -0.6529047,-13.6617068,14.3146115,-0.9640703,17.7395032,-0.8090146 C01 [X(B1F3H16O8)] -1.4364575 1.6682519 -2.2237373 -0.000000954 -0.000015839 0.000015052 -0.000001140 0.000012690 0.000008752 -0.000004136 0.000002244 0.000005723 0.000004447 0.000002254 0.000001077 -0.000001755 0.000000717 0.000008187 -0.000009215 0.000005575 0.000000694 0.000014901 0.000004852 -0.000005723 0.000005013 -0.000004948 -0.000001966 0.000005098 -0.000000051 -0.000001226 -0.000031272 -0.000000660 0.000003151 0.000004616 0.000020222 -0.000000736 -0.000005194 0.000000990 0.000001371 -0.000001776 -0.000000712 0.000003231 0.000010330 -0.000004469 -0.000012203 -0.000007389 0.000005856 0.000003307 0.000008744 0.000009074 0.000003396 -0.000005941 -0.000005737 -0.000001626 -0.000004196 -0.000019138 0.000010798 0.000010086 0.000007966 -0.000011403 -0.000003878 -0.000002560 -0.000013278 0.000015088 -0.000002757 -0.000015153 -0.000000784 0.000005643 -0.000002178 0.000015125 -0.000006021 0.000008974 0.000001522 -0.000005998 0.000008953 0.000000270 -0.000006593 0.000010745 -0.000010082 -0.000000436 -0.000013359 -0.000001289 -0.000005003 -0.000007167 -0.000006238 0.000002840 -0.000007393 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; Gaussian 16 GINC-CIBELES2-095 LAMSABHI Optimization 8h2O-BF3/ CONF47 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; Optimization 8h2O-BF3/ CONF47 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/CONF47/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 8 9 10 10 11 12 12 13 14 16 17 18 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 20 18 11 14 26 13 15 16 18 17 23 19 22 21 22 27 24 25 27 28 1.3925 1.4092 1.416 1.492 1.0239 1.0354 1.5335 1.5114 0.9792 1.8296 0.9718 0.9866 0.9786 1.7999 0.9974 0.9656 1.6771 1.8552 0.9807 1.8134 0.9654 1.7944 0.9651 0.9817 1.8464 0.9656 0.9709 0.9792 0.9738 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 9 14 14 19 8 8 8 21 21 22 17 17 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 14 19 22 19 22 22 21 22 27 22 27 27 24 25 25 27 28 28 111.3317 109.7308 108.811 108.8107 107.397 110.7424 115.9088 116.6193 106.779 99.5898 102.4923 103.9685 108.5396 115.0363 107.1343 101.0242 106.4246 102.0703 95.7127 106.2931 106.8619 128.1444 92.9736 122.7165 118.4131 113.0698 92.1125 106.1554 122.5857 103.5555 110.1815 101.9106 104.6243 94.7085 97.2731 103.5151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 10 12 10 16 18 20 5 5 16 10 12 10 16 18 20 6 7 8 11 13 14 17 22 27 6 7 8 11 13 14 17 22 27 12 10 20 26 16 18 23 20 26 12 10 20 26 16 18 23 20 26 11 8 1 6 1 1 1 1 1 11 8 1 6 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.5144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4239 178.629 168.3955 175.1685 163.8757 176.3437 169.8326 167.3014 178.6129 184.6009 168.7705 172.3431 171.6161 192.8509 190.4208 186.724 181.3049 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 14 14 6 6 15 15 13 13 13 17 17 17 8 8 13 13 9 9 9 14 14 14 19 19 19 8 8 21 21 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 12 12 12 12 16 16 16 16 16 16 16 16 16 16 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 18 18 18 18 18 18 26 26 26 26 16 16 16 16 20 20 20 20 20 20 23 23 23 23 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 22 9 19 22 27 28 27 28 8 17 8 17 21 22 27 21 22 27 24 25 24 25 8 21 27 8 21 27 8 21 27 11 28 11 28 11 28 155.9715 -76.9831 35.3445 162.3899 -83.3396 43.7058 -135.1187 -29.0809 -5.5287 100.509 38.503 -83.5483 -92.1275 145.8212 16.8643 131.2343 -89.9901 116.7416 -128.8884 9.8873 91.7438 -11.9548 -11.4263 -115.1248 64.7144 -44.0193 -169.3516 81.9148 151.3782 -80.0847 24.0084 -103.6316 24.9055 128.9986 26.9197 -83.8684 131.4386 20.6506 -2.2659 132.2986 -97.1425 93.5337 -131.9019 -1.343 -126.4136 8.1508 138.7097 -108.697 -11.5873 124.3814 -138.509 4.8809 101.9906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00104 0.00172 0.00177 0.00201 0.00216 0.00297 0.00318 0.00480 0.00492 0.00560 0.00586 0.00646 0.00672 0.00764 0.00815 0.00823 0.00887 0.00969 0.01032 0.01061 0.01132 0.01222 0.01301 0.01336 0.01375 0.01452 0.01555 0.01653 0.01792 0.01868 0.01971 0.02172 0.02230 0.02288 0.02701 0.02954 0.03029 0.03244 0.03513 0.04284 0.04698 0.04915 0.05087 0.05830 0.06495 0.07008 0.07188 0.07595 0.08532 0.09072 0.10042 0.12301 0.14365 0.16993 0.19664 0.24162 0.27200 0.29070 0.33243 0.33735 0.37755 0.38997 0.41234 0.42537 0.43981 0.45697 0.47082 0.47202 0.47306 0.47929 0.49347 0.49681 0.52566 0.52602 0.52688 0.52761 0.62914 Angle between quadratic step and forces= 64.43 degrees. 1 2 3 0.00133465 0.00000212 0.00000000 0.00000210 0.00000129 0.00000129 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 2.63140 2.66294 2.67587 2.81946 1.93483 1.95670 2.89783 2.85616 1.85043 3.45740 1.83651 1.86437 1.84935 3.40130 1.88475 1.82466 3.16934 3.50590 1.85318 3.42680 1.82435 3.39086 1.82369 1.85519 3.48918 1.82473 1.83470 1.85047 1.84014 1.94311 1.91516 1.89911 1.89911 1.87443 1.93282 2.02299 2.03539 1.86364 1.73817 1.78883 1.81459 1.89437 2.00776 1.86985 1.76320 1.85746 1.78146 1.67050 1.85516 1.86509 2.23654 1.62269 2.14181 2.06670 1.97344 1.60767 1.85276 2.13952 1.80738 1.92303 1.77868 1.82604 1.65297 1.69774 1.80668 3.01094 3.04427 3.11766 2.93906 3.05727 2.86017 3.07778 2.96414 2.91996 3.11738 3.22189 2.94560 3.00795 2.99527 3.36588 3.32347 3.25895 3.16437 2.72222 -1.34361 0.61688 2.83424 -1.45455 0.76281 -2.35827 -0.50756 -0.09649 1.75421 0.67200 -1.45819 -1.60793 2.54506 0.29434 2.29047 -1.57062 2.03753 -2.24953 0.17257 1.60123 -0.20865 -0.19943 -2.00931 1.12948 -0.76828 -2.95574 1.42968 2.64205 -1.39774 0.41903 -1.80871 0.43468 2.25145 0.46984 -1.46378 2.29404 0.36042 -0.03955 2.30905 -1.69546 1.63247 -2.30212 -0.02344 -2.20633 0.14226 2.42094 -1.89712 -0.20224 2.17086 -2.41744 0.08519 1.78007 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00009 -0.00003 0.00001 0.00006 0.00009 -0.00026 -0.00037 0.00112 0.00001 0.00010 0.00000 0.00009 -0.00006 -0.00104 0.00000 -0.00000 -0.00000 0.00058 -0.00000 0.00038 0.00000 -0.00007 -0.00001 0.00004 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00008 0.00006 -0.00004 -0.00006 -0.00004 -0.00000 -0.00013 -0.00022 -0.00010 -0.00036 -0.00027 -0.00011 -0.00004 0.00004 0.00002 -0.00021 -0.00007 0.00020 0.00029 -0.00002 -0.00188 0.00303 0.00160 -0.00303 -0.00130 0.00083 0.00007 0.00005 0.00181 -0.00138 -0.00108 -0.00050 -0.00007 0.00096 -0.00003 -0.00000 0.00023 -0.00006 0.00058 0.00054 0.00000 0.00034 0.00026 0.00001 -0.00017 0.00013 0.00013 0.00014 0.00046 -0.00017 0.00158 -0.00006 -0.00012 -0.00021 0.00189 0.00139 0.00184 0.00134 0.00194 0.00144 0.00206 0.00179 0.00156 0.00130 -0.00177 -0.00172 -0.00123 -0.00119 -0.00094 0.00116 0.00093 -0.00140 0.00070 0.00048 -0.00086 -0.00095 -0.00058 -0.00067 -0.00006 0.00003 0.00004 0.00013 0.00153 0.00114 -0.00023 0.00180 0.00141 0.00004 -0.00024 0.00044 -0.00034 0.00034 -0.00213 -0.00329 -0.00187 -0.00143 -0.00260 -0.00117 0.00244 0.00128 0.00271 0.00048 0.00060 0.00122 0.00135 0.00120 0.00133 -0.00009 -0.00003 0.00001 0.00006 0.00009 -0.00026 -0.00037 0.00112 0.00001 0.00010 0.00000 0.00009 -0.00006 -0.00104 0.00000 -0.00000 -0.00000 0.00058 -0.00000 0.00038 0.00000 -0.00007 -0.00001 0.00004 0.00006 0.00001 0.00001 -0.00002 0.00000 0.00008 0.00006 -0.00004 -0.00006 -0.00004 -0.00000 -0.00013 -0.00022 -0.00010 -0.00036 -0.00027 -0.00011 -0.00004 0.00004 0.00002 -0.00021 -0.00007 0.00020 0.00029 -0.00003 -0.00188 0.00304 0.00160 -0.00304 -0.00130 0.00083 0.00007 0.00006 0.00181 -0.00138 -0.00108 -0.00050 -0.00007 0.00096 -0.00003 -0.00000 0.00023 -0.00006 0.00058 0.00054 0.00000 0.00034 0.00026 0.00001 -0.00017 0.00013 0.00013 0.00014 0.00046 -0.00017 0.00158 -0.00006 -0.00013 -0.00021 0.00189 0.00139 0.00184 0.00134 0.00194 0.00144 0.00206 0.00179 0.00156 0.00130 -0.00177 -0.00172 -0.00123 -0.00119 -0.00095 0.00116 0.00093 -0.00140 0.00070 0.00048 -0.00086 -0.00095 -0.00058 -0.00067 -0.00007 0.00003 0.00004 0.00013 0.00153 0.00115 -0.00023 0.00180 0.00141 0.00004 -0.00024 0.00044 -0.00034 0.00034 -0.00213 -0.00329 -0.00186 -0.00143 -0.00260 -0.00117 0.00244 0.00127 0.00270 0.00047 0.00060 0.00122 0.00135 0.00120 0.00133 2.63131 2.66292 2.67588 2.81952 1.93491 1.95644 2.89746 2.85728 1.85045 3.45750 1.83651 1.86446 1.84929 3.40026 1.88475 1.82466 3.16934 3.50648 1.85318 3.42718 1.82435 3.39079 1.82368 1.85522 3.48924 1.82474 1.83470 1.85044 1.84015 1.94319 1.91523 1.89907 1.89904 1.87440 1.93282 2.02286 2.03518 1.86354 1.73781 1.78855 1.81448 1.89433 2.00780 1.86987 1.76300 1.85739 1.78167 1.67079 1.85513 1.86321 2.23958 1.62430 2.13877 2.06540 1.97427 1.60773 1.85282 2.14133 1.80600 1.92195 1.77818 1.82597 1.65394 1.69771 1.80668 3.01117 3.04421 3.11824 2.93959 3.05727 2.86051 3.07804 2.96415 2.91979 3.11751 3.22202 2.94574 3.00841 2.99510 3.36746 3.32341 3.25882 3.16415 2.72411 -1.34222 0.61871 2.83558 -1.45261 0.76425 -2.35621 -0.50576 -0.09493 1.75551 0.67024 -1.45991 -1.60916 2.54387 0.29339 2.29163 -1.56969 2.03613 -2.24882 0.17304 1.60037 -0.20960 -0.20001 -2.00998 1.12941 -0.76825 -2.95570 1.42982 2.64358 -1.39660 0.41879 -1.80691 0.43610 2.25149 0.46960 -1.46333 2.29370 0.36076 -0.04167 2.30575 -1.69732 1.63104 -2.30472 -0.02461 -2.20390 0.14353 2.42364 -1.89665 -0.20164 2.17209 -2.41609 0.08639 1.78140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.005902 0.001335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359100e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 952.4003680472 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) -0.0306737977 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392476 0.000000 1.409169 2.313512 0.000000 1.416009 2.296826 2.297312 0.000000 1.491992 2.346239 2.338597 2.393240 0.000000 2.146924 3.241490 2.491772 2.876917 1.023866 0.000000 2.163923 2.797916 3.269464 2.622437 1.035439 1.653036 0.000000 4.395430 5.743252 4.491088 3.854064 4.092875 3.472785 4.137476 0.000000 3.014038 3.686028 4.068235 1.858161 3.300917 3.707791 2.905378 3.697481 0.000000 3.520724 3.981780 4.715690 3.554913 2.541993 2.938894 1.511413 4.505099 2.972020 0.000000 3.990995 4.677781 5.005020 4.018101 2.831829 2.880239 1.937663 4.048175 3.400982 0.986582 0.000000 3.535000 4.729723 3.481942 4.033171 2.551919 1.533466 2.951559 2.960024 4.639927 3.845767 3.390164 0.000000 3.707827 5.034508 3.547128 3.901009 3.031529 2.078184 3.406750 2.097555 4.427024 4.225793 3.754282 0.997367 0.000000 3.551809 4.058500 4.793527 3.198699 2.921013 3.339541 1.970277 4.247938 2.178379 0.978635 1.548287 4.240023 4.409379 0.000000 4.009649 5.131083 3.671862 4.692180 3.113627 2.130035 3.677865 3.674373 5.508547 4.676997 4.245203 0.965568 1.579399 5.140281 0.000000 4.396244 5.786279 4.190206 4.066348 4.146731 3.396269 4.414798 0.979208 4.320386 5.038066 4.592691 2.666065 1.677143 4.901869 3.170730 0.000000 3.958925 5.331402 3.598853 3.560561 4.041894 3.424267 4.445997 1.569581 4.097925 5.249854 4.976928 3.029991 2.112431 5.045874 3.470491 0.980662 0.000000 3.820293 4.474985 4.907375 2.788008 3.808971 4.135752 3.196421 3.781336 0.971841 2.792655 3.110701 4.911557 4.703721 1.855241 5.840909 4.557600 4.520223 0.000000 4.512111 4.997812 5.615118 3.371964 4.661417 5.061197 4.043592 4.550989 1.550134 3.540859 3.933367 5.870557 5.631475 2.566398 6.795295 5.352618 5.259208 0.965404 0.000000 4.905340 6.060217 5.475362 4.151784 4.444880 4.091913 4.048829 1.829579 3.154513 3.779512 3.293847 3.910613 3.376760 3.316583 4.806301 2.796486 3.288198 2.762656 3.429989 0.000000 5.808545 6.941245 6.363214 4.950082 5.402168 5.053994 4.972552 2.441099 3.785297 4.565411 4.067465 4.791775 4.200898 4.030829 5.654696 3.389741 3.898056 3.270985 3.731976 0.965054 0.000000 4.454898 5.484859 5.211146 3.557200 4.140955 4.015849 3.650167 2.391397 2.275056 3.302640 3.055817 4.203414 3.773592 2.647084 5.143116 3.325679 3.587627 1.794367 2.454445 0.981723 1.556385 0.000000 3.624159 4.804921 2.873820 3.267692 4.315129 3.978777 4.949758 3.270322 4.398246 6.026721 6.020306 4.077842 3.406817 5.783097 4.335481 2.783732 1.813385 5.109772 5.716086 4.737506 5.355030 4.740869 0.000000 3.812006 4.881812 3.285378 3.135717 4.685923 4.508711 5.209966 3.552896 4.108828 6.175276 6.255699 4.779482 4.097873 5.789671 5.152372 3.292241 2.330010 4.842706 5.310618 4.771439 5.303348 4.641583 0.965608 0.000000 2.759323 3.905346 1.906862 2.660768 3.553552 3.331428 4.286185 3.533175 4.095449 5.499392 5.589695 3.708125 3.246678 5.341462 3.954225 3.099451 2.226586 4.889686 5.543141 4.867694 5.605296 4.762672 0.970880 1.532449 0.000000 4.947205 5.934030 5.593160 4.946607 3.736764 3.254563 3.205870 3.365141 4.411659 2.767760 1.799891 2.878186 3.082708 3.102365 3.672484 3.844956 4.536232 4.081222 4.941683 2.809762 3.475538 3.140456 5.990098 6.370332 5.766249 0.000000 4.889207 5.968743 5.522367 4.625160 3.904991 3.436507 3.394060 2.646808 3.903324 2.967909 2.118452 3.077602 2.973003 2.990032 3.954625 3.302744 3.996793 3.517095 4.348074 1.846397 2.501960 2.285319 5.521239 5.807004 5.417733 0.979224 0.000000 4.480591 5.541584 4.940476 4.668648 3.232696 2.558758 2.955475 3.111632 4.509413 2.996700 2.152113 1.948080 2.283038 3.429584 2.702775 3.359729 4.023381 4.384746 5.313819 3.113863 3.894758 3.479064 5.422270 5.919278 5.154449 0.973762 1.533876 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:1.8924,-.6607,.1415;2.7693,-1.7424,.1302;2.543,.5225,.5446;1.3549,-.4675,-1.1543;.807,-.9316,1.1287;.3346,-.1078,1.5115;.0654,-1.5912,.8336;-1.5767,1.9544,-.5268;-.1551,-1.1131,-2.0237;-1.1408,-2.4203,.4568;-1.8549,-1.85,.8284;-.5423,1.0133,2.0821;-.7071,1.6843,1.3628;-1.2027,-2.277,-.5093;-.1621,1.4879,2.8321;-1.057,2.5962,-.0006;-.1795,2.6635,-.4331;-1.0676,-1.4224,-2.1505;-1.1005,-1.8152,-3.0318;-2.6493,.6289,-1.1899;-3.3678,.8744,-1.7856;-2.1468,-.0806,-1.6459;1.5605,2.7859,-.9287;1.656,2.5716,-1.8654;1.9551,2.0308,-.4631;-2.8949,-.4873,1.377;-2.9477,-.0662,.4945;-2.2007,.0225,1.8313; 0.6170147 0.4810307 0.4020062 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= 1.74D-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 -936.559271697729 -936.559271698 1 9.335152050299e+02 -4.124164555607e+03 1.301708884998e+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= 880000000 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= 3.88D+01 1.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.10D+00 1.26D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.12D-02 1.87D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.59D-05 7.07D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.74D-07 3.63D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.37D-10 1.18D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.21D-13 3.66D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.43D-16 1.64D-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 104.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.607 -0.027 104.966 0.752 1.666 104.205 98.496 -0.195 97.976 1.906 2.225 99.478 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7656.900S Fri May 5 12:09:02 2023 -24.65808 -24.65601 -24.64991 -19.16647 -19.14174 -19.13802 -19.13245 -19.13226 -19.12927 -19.11858 -19.11643 -6.87456 -1.21273 -1.16979 -1.16612 -1.06710 -1.03401 -1.02824 -1.02070 -1.01835 -1.01703 -1.00229 -0.99661 -0.60043 -0.58105 -0.56115 -0.54769 -0.54348 -0.54177 -0.53470 -0.53272 -0.52901 -0.52336 -0.51183 -0.50393 -0.44980 -0.43453 -0.43207 -0.42696 -0.42280 -0.41217 -0.40868 -0.40580 -0.39938 -0.39485 -0.38902 -0.38134 -0.37688 -0.37060 -0.34069 -0.33854 -0.33225 -0.32990 -0.32824 -0.31982 -0.31807 -0.00553 0.02299 0.02535 0.02725 0.05781 0.07009 0.07601 0.07855 0.10056 0.10743 0.11716 0.12073 0.12579 0.13333 0.13898 0.14782 0.15525 0.15981 0.16587 0.17067 0.17969 0.18213 0.18684 0.19330 0.19880 0.20333 0.20939 0.21267 0.21843 0.22556 0.22796 0.24079 0.24528 0.24851 0.25226 0.25493 0.26026 0.26123 0.26701 0.26952 0.27263 0.28042 0.28359 0.28679 0.29239 0.29712 0.30199 0.30873 0.31369 0.31847 0.32937 0.33421 0.34399 0.35541 0.37328 0.38114 0.39030 0.40724 0.42431 0.42921 0.43809 0.45600 0.46560 0.47860 0.49286 0.50337 0.50809 0.52281 0.53231 0.54030 0.54371 0.55430 0.55931 0.56496 0.57587 0.58359 0.59300 0.60043 0.60956 0.62001 0.62616 0.65504 0.65913 0.66139 0.69286 0.70327 0.71680 0.77486 0.92077 0.94505 0.95219 0.95879 0.97158 0.97670 0.99172 1.00123 1.00901 1.01883 1.02320 1.02740 1.04577 1.05361 1.06064 1.07149 1.07530 1.08741 1.09194 1.10075 1.11211 1.12345 1.12527 1.13616 1.16405 1.19254 1.23349 1.24806 1.26707 1.27230 1.28300 1.29535 1.30711 1.31483 1.32063 1.33611 1.34295 1.34696 1.35411 1.36404 1.36995 1.38838 1.39897 1.40401 1.40819 1.41185 1.42666 1.44509 1.44597 1.45139 1.46542 1.47187 1.48414 1.49880 1.51129 1.52136 1.52703 1.55087 1.56557 1.58820 1.59554 1.60319 1.62183 1.64018 1.65828 1.66428 1.68951 1.71657 1.72268 1.73005 1.73497 1.77395 1.78109 1.80245 1.82073 1.86051 1.87717 1.96597 2.00660 2.01242 2.03657 2.03891 2.05773 2.06157 2.10878 2.20179 2.20835 2.22330 2.24828 2.25598 2.27833 2.30384 2.32348 2.34528 2.36274 2.38381 2.39921 2.40795 2.46573 2.48730 2.53903 2.56919 2.59427 2.61365 2.67855 2.68996 2.70539 2.71003 2.72998 2.75400 2.77284 2.82056 2.83134 2.85284 2.90672 2.92300 3.07481 3.08386 3.09309 3.09646 3.10574 3.11822 3.12118 3.14140 3.14701 3.15504 3.16631 3.17605 3.19303 3.20704 3.23436 3.29781 3.30078 3.30268 3.31294 3.32312 3.33957 3.35082 3.38738 3.46960 3.60927 3.66978 3.69598 3.71275 3.71984 3.73893 3.75181 3.76925 3.79531 3.79812 3.80188 3.81761 3.83258 3.83726 3.88243 3.90000 3.90497 3.90981 3.91663 3.92527 3.93465 3.95234 3.95633 3.95940 3.96554 4.08465 4.23465 4.24832 4.38162 4.64283 4.65109 4.99687 5.01256 5.01972 5.02742 5.03242 5.04083 5.06162 5.10683 5.36462 5.37987 5.41561 5.42557 5.45668 5.46451 5.49824 5.56133 5.63061 5.64552 5.66366 5.67276 5.69542 5.70797 5.75324 5.75906 6.30496 6.33684 6.36726 6.40060 6.41273 6.44170 6.48089 6.61421 6.64959 14.55361 49.89108 49.90067 49.91158 49.91587 49.93101 49.93337 49.95444 49.98292 66.82330 66.83016 66.84661 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 1.002366 -0.396863 -0.442376 -0.446427 -0.890547 0.593871 0.561633 0.402089 0.320404 -0.760331 0.391227 -0.805433 0.436279 0.365789 0.359345 -0.816557 0.433226 -0.686115 0.376500 -0.751228 0.353160 0.410508 -0.662387 0.309575 0.330102 -0.695052 0.369088 0.338154 -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 1.002366 -0.396863 -0.442376 -0.446427 0.264957 -0.003315 -0.009809 0.018758 0.010789 0.012440 -0.022710 0.012190 -0.00000 -1.93763473e+00 4.78034660e-01 -2.41009043e+00 1.05606986e+02 -2.73431056e-02 1.04965766e+02 7.52325040e-01 1.66589908e+00 1.04204609e+02 -13.9933 -0.0009 0.0004 0.0011 12.4978 21.4843 27.0444 49.6554 53.8086 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 25.9320 48.9961 53.7456 64.4566 70.0944 72.8045 87.5543 98.4727 112.8637 132.5848 148.8734 155.2252 171.0304 177.8565 194.6545 200.9245 210.5522 226.8923 236.0747 246.4281 247.9072 250.8104 258.7437 283.4323 321.6356 331.2743 346.5507 360.7333 371.7444 427.8025 464.5389 476.3303 493.3786 496.1835 506.4312 516.7598 524.3353 547.9742 561.2163 576.9789 661.2107 707.1968 720.4453 738.8927 743.3843 760.7541 832.0185 912.9102 942.1990 980.8958 1019.3128 1034.4185 1163.7115 1303.5572 1590.2933 1597.1384 1605.8391 1617.2071 1624.9767 1651.8400 1659.6184 1747.5434 2423.8214 2680.9877 3142.9619 3373.8662 3450.3598 3474.6360 3514.8463 3544.4423 3545.2215 3643.2100 3693.0828 3704.2378 3823.8243 3833.6883 3834.1332 3838.5986 8.6669 7.4026 7.5794 6.4905 6.7704 6.2890 7.1385 8.0232 7.7189 5.1683 4.2857 4.4822 4.0507 2.9224 5.4431 4.4685 6.1726 6.5009 2.5134 2.0836 3.0424 1.2711 1.5183 5.4375 1.1300 1.3454 1.3290 3.1037 6.3411 1.1199 1.2547 1.4592 1.2139 2.4143 2.6022 3.2270 1.2468 1.1406 1.0631 1.0658 1.0550 1.0564 1.0604 1.9651 1.6481 1.0959 1.0896 1.0650 9.9459 7.8592 1.1271 4.1476 1.1169 1.1269 1.0787 1.0763 1.0784 1.0719 1.0662 1.0729 1.0684 1.0651 1.1215 1.0644 1.0691 1.0651 1.0623 1.0548 1.0741 1.0685 1.0660 1.0704 1.0545 1.0545 1.0662 1.0680 1.0736 1.0741 0.0034 0.0105 0.0129 0.0159 0.0196 0.0196 0.0322 0.0458 0.0579 0.0535 0.0560 0.0636 0.0698 0.0545 0.1215 0.1063 0.1612 0.1972 0.0825 0.0745 0.1102 0.0471 0.0599 0.2574 0.0689 0.0870 0.0940 0.2380 0.5163 0.1208 0.1595 0.1951 0.1741 0.3502 0.3932 0.5077 0.2020 0.2018 0.1973 0.2091 0.2718 0.3113 0.3243 0.6321 0.5366 0.3737 0.4444 0.5230 5.2021 4.4553 0.6900 2.6148 0.8912 1.1282 1.6074 1.6176 1.6384 1.6518 1.6587 1.7249 1.7338 1.9164 3.8821 4.5075 6.2223 7.1434 7.4514 7.5033 7.8184 7.9093 7.8941 8.3711 8.4738 8.5250 9.1854 9.2482 9.2985 9.3248 4.0258 1.2071 0.7252 0.9163 1.5487 4.6534 0.3046 7.0219 3.0864 30.9441 1.2382 20.6678 34.1618 11.5873 36.7202 21.9791 52.1057 71.3752 20.0869 265.9285 76.2242 3.3848 82.7788 73.1101 83.1676 106.1293 143.6422 122.6179 135.7189 216.4219 105.8598 38.2165 7.1065 66.0527 108.4953 108.6018 106.9416 171.3808 292.7369 272.3791 467.0827 186.1450 324.4768 43.9142 70.7534 180.4966 85.8493 294.9671 626.2951 485.6599 126.8126 650.3347 440.3413 34.5818 180.6145 202.0368 95.9638 51.3956 108.0867 134.8512 123.2962 259.1969 3186.6463 2491.7881 1562.0776 923.6421 1310.8944 327.2721 1042.0001 1116.2269 541.4265 635.1043 368.5182 365.7490 136.4879 140.3600 163.5633 252.3694 0.09 -0.06 0.04 0.15 -0.01 0.27 -0.02 0.02 -0.03 0.22 -0.25 -0.04 -0.01 -0.01 -0.05 0.01 0.01 -0.06 -0.02 0.02 -0.10 -0.16 0.08 0.09 0.04 0.16 -0.05 -0.02 0.06 -0.16 -0.01 0.01 -0.08 0.02 -0.00 -0.02 -0.03 0.01 0.01 -0.04 0.17 -0.14 0.03 -0.02 -0.02 -0.10 0.06 0.05 -0.13 0.01 -0.01 0.01 0.27 -0.07 -0.03 0.31 -0.08 -0.15 0.08 0.11 -0.15 0.07 0.11 -0.07 0.16 0.06 -0.17 -0.14 -0.17 -0.24 -0.23 -0.15 -0.13 -0.09 -0.12 0.01 -0.03 0.08 -0.07 0.00 0.10 0.03 -0.03 0.04 0.04 -0.07 -0.08 0.02 -0.09 0.07 0.05 -0.04 -0.16 0.09 -0.19 -0.12 -0.01 0.05 -0.09 0.03 0.08 -0.11 -0.02 0.04 -0.04 -0.09 0.06 0.01 0.03 -0.19 -0.03 -0.04 0.03 0.07 -0.03 0.06 0.04 0.05 0.07 -0.05 -0.05 0.08 -0.01 -0.06 -0.04 0.06 0.09 0.07 -0.07 -0.19 0.12 0.04 -0.15 0.17 0.12 0.01 -0.14 0.01 -0.05 -0.17 0.03 0.08 -0.04 -0.05 0.07 -0.09 -0.06 0.08 -0.07 -0.01 -0.10 0.19 0.35 0.01 0.39 0.32 -0.10 0.12 0.24 0.00 0.11 0.01 0.04 0.07 -0.01 0.02 0.09 -0.00 -0.05 0.01 -0.01 0.11 0.14 0.07 -0.21 0.13 -0.08 -0.07 -0.16 -0.02 -0.02 -0.06 0.00 -0.01 -0.09 0.08 -0.03 -0.04 -0.01 0.15 0.01 0.18 -0.03 -0.20 -0.07 -0.07 -0.02 -0.00 -0.06 0.02 -0.04 0.04 -0.11 0.16 0.10 -0.07 0.19 -0.06 -0.07 -0.01 0.07 -0.17 0.19 0.13 -0.02 0.24 0.09 0.09 0.17 -0.05 -0.16 -0.06 -0.08 -0.16 -0.05 0.25 0.08 -0.05 0.26 0.15 -0.04 0.15 0.01 -0.05 -0.02 0.10 -0.17 -0.18 0.03 -0.17 -0.02 0.09 -0.18 -0.03 0.08 -0.09 0.10 0.10 -0.09 -0.04 0.01 -0.00 0.06 -0.00 0.01 0.01 -0.04 -0.10 0.12 -0.05 0.03 0.00 0.09 0.04 0.09 -0.01 0.04 0.13 -0.01 0.09 0.04 0.05 0.03 -0.15 -0.10 0.10 0.08 0.01 0.01 -0.03 0.16 0.04 -0.02 0.21 -0.01 0.11 -0.05 0.12 0.01 -0.07 0.12 0.01 0.11 0.03 0.10 -0.00 0.10 -0.15 -0.13 0.14 -0.16 -0.10 0.11 0.09 -0.01 -0.01 0.14 -0.08 0.02 -0.02 -0.02 -0.19 0.02 -0.03 -0.25 0.02 -0.02 -0.13 -0.22 -0.18 -0.03 -0.33 -0.28 -0.02 -0.14 -0.12 -0.01 -0.06 0.23 -0.08 0.01 0.20 -0.10 -0.05 0.19 -0.05 0.05 -0.03 0.02 0.09 -0.00 -0.02 0.04 -0.00 -0.05 -0.06 -0.08 0.06 0.13 -0.05 0.11 0.07 -0.05 0.03 0.15 -0.09 0.14 -0.07 0.18 -0.03 -0.17 0.06 0.16 0.15 -0.10 0.15 0.13 -0.06 0.06 -0.05 -0.08 -0.10 -0.03 -0.04 -0.07 0.17 -0.15 0.14 -0.19 -0.09 -0.02 -0.03 0.10 0.02 -0.03 0.08 0.02 -0.17 0.06 0.19 -0.19 0.05 0.19 -0.11 0.25 -0.15 -0.10 0.21 -0.18 -0.12 0.19 -0.06 -0.03 0.01 0.02 -0.04 0.02 0.02 -0.03 -0.00 0.00 0.02 -0.07 -0.24 -0.03 -0.02 -0.21 -0.02 -0.04 -0.22 -0.03 0.01 -0.02 -0.15 -0.08 -0.02 0.07 -0.06 0.00 0.03 0.09 -0.04 -0.08 0.09 -0.05 -0.09 0.09 -0.07 -0.04 0.02 -0.00 -0.03 0.22 0.14 0.10 -0.05 0.04 0.06 -0.11 0.03 0.03 -0.12 0.00 -0.10 0.07 0.00 -0.10 0.14 0.07 0.07 -0.13 0.03 -0.10 -0.01 0.05 -0.07 0.27 0.12 -0.05 0.19 0.14 0.10 -0.05 0.05 0.07 0.04 0.01 0.25 0.07 0.07 0.22 0.02 0.08 0.24 0.05 0.09 -0.12 -0.15 -0.12 -0.33 -0.31 -0.11 -0.10 -0.11 -0.08 0.04 -0.12 -0.05 0.10 -0.09 -0.04 -0.00 -0.12 0.01 -0.08 -0.04 0.09 -0.04 -0.00 0.02 -0.10 -0.02 0.08 -0.17 -0.03 0.13 -0.02 -0.09 0.14 0.01 -0.05 0.08 -0.01 -0.07 0.05 -0.08 0.05 -0.02 -0.07 -0.00 -0.12 0.06 -0.08 -0.14 0.09 -0.05 -0.13 0.24 0.17 -0.03 0.13 0.11 -0.06 0.08 -0.04 -0.14 0.35 0.23 -0.12 -0.10 0.09 -0.05 -0.10 0.09 -0.05 -0.06 -0.01 -0.17 -0.01 0.02 -0.18 0.02 -0.00 -0.05 -0.08 -0.04 0.05 -0.03 -0.00 -0.11 -0.09 -0.01 0.04 -0.05 -0.02 0.04 -0.14 -0.02 0.06 0.33 0.01 -0.02 0.26 0.04 0.00 0.31 0.03 -0.02 -0.02 0.02 0.02 -0.15 -0.10 0.10 0.16 -0.01 -0.21 -0.10 -0.11 0.04 0.03 0.21 0.12 0.04 0.20 0.12 0.02 0.20 0.10 0.06 -0.13 0.05 -0.08 0.02 -0.19 0.21 0.14 -0.07 0.11 0.05 -0.09 -0.13 0.09 0.24 -0.09 0.06 0.20 0.20 0.12 -0.07 -0.18 0.13 0.25 0.06 -0.13 0.05 0.06 -0.12 0.07 -0.08 0.02 -0.18 -0.07 -0.05 -0.15 -0.04 -0.04 -0.01 -0.05 0.06 0.04 -0.09 -0.01 -0.11 0.05 0.04 -0.00 0.02 0.12 -0.02 0.12 0.03 -0.08 0.02 -0.13 -0.08 0.02 -0.08 -0.06 -0.08 -0.08 0.01 0.05 -0.04 0.04 0.11 0.01 -0.09 0.05 -0.02 -0.03 -0.15 -0.06 0.13 0.17 -0.11 0.18 0.11 -0.09 0.05 0.11 -0.02 0.08 0.00 0.14 -0.02 0.02 -0.09 -0.19 0.03 0.21 -0.06 0.01 0.14 -0.01 -0.14 -0.11 -0.19 -0.08 -0.04 -0.14 0.02 0.24 -0.06 -0.39 -0.13 -0.05 -0.05 0.20 -0.05 -0.02 0.16 -0.00 0.01 -0.05 -0.18 -0.02 -0.12 -0.14 0.14 -0.06 0.14 0.13 -0.01 0.18 0.10 -0.04 0.07 -0.01 -0.02 0.00 -0.04 -0.03 0.00 -0.03 -0.03 0.00 -0.18 0.03 0.12 -0.14 -0.04 0.09 -0.11 0.00 0.05 -0.01 -0.07 0.04 -0.08 -0.13 -0.01 0.03 -0.09 -0.00 -0.04 -0.03 0.05 0.01 -0.06 0.07 0.00 -0.04 0.05 0.02 -0.05 0.08 -0.03 -0.03 -0.01 0.16 0.12 0.17 -0.03 -0.05 0.04 -0.03 -0.03 0.02 0.05 -0.03 -0.02 0.04 -0.05 -0.04 0.01 -0.01 0.04 0.07 -0.01 -0.05 -0.03 -0.04 0.01 -0.09 0.10 -0.07 0.17 0.14 0.05 0.23 0.28 -0.01 0.02 -0.03 -0.00 0.06 -0.07 -0.06 0.12 0.01 0.03 -0.07 0.34 -0.19 -0.07 0.46 -0.22 -0.02 0.30 -0.29 -0.04 0.00 -0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 0.00 0.01 -0.03 0.03 0.03 0.01 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 -0.02 -0.02 -0.03 -0.04 0.00 0.01 -0.01 0.01 -0.05 -0.03 0.01 0.03 -0.03 0.06 0.07 0.01 -0.25 -0.10 -0.02 -0.12 -0.01 0.03 -0.01 0.06 -0.03 -0.59 -0.18 0.20 0.01 -0.02 0.02 0.00 0.00 0.03 0.01 -0.06 0.01 0.03 -0.22 0.08 -0.04 0.06 -0.10 0.03 0.10 -0.17 -0.05 0.03 -0.06 -0.01 0.06 -0.04 -0.05 0.06 -0.05 0.01 0.06 -0.06 0.28 0.11 0.16 0.07 0.08 0.17 0.39 0.13 -0.01 -0.06 0.00 -0.03 -0.01 0.05 -0.03 -0.09 0.05 -0.14 -0.12 -0.08 -0.02 -0.00 0.02 0.03 -0.02 0.02 0.01 0.01 -0.01 0.08 0.01 -0.13 -0.05 0.14 0.17 0.17 -0.01 -0.03 0.12 0.01 0.02 0.08 -0.07 -0.02 -0.04 -0.05 -0.03 -0.07 0.01 -0.08 0.12 -0.14 -0.00 -0.02 0.01 -0.12 -0.06 0.03 -0.14 -0.02 0.14 0.22 0.03 0.14 0.60 -0.14 0.13 -0.01 -0.01 0.24 0.02 -0.13 0.23 0.01 0.04 -0.02 -0.14 0.12 0.05 -0.08 0.11 -0.04 -0.15 0.11 0.08 0.03 0.04 0.06 0.01 0.03 0.09 0.05 0.01 -0.06 -0.03 -0.02 -0.01 0.01 -0.05 -0.11 0.01 -0.07 -0.08 -0.07 -0.02 -0.01 -0.05 0.01 0.03 -0.06 0.02 -0.07 -0.04 -0.01 -0.01 0.17 0.04 0.23 0.01 0.13 0.05 0.10 -0.09 0.02 0.03 -0.05 0.02 0.02 0.07 0.03 0.04 0.11 0.11 0.23 -0.09 0.01 -0.00 0.09 0.01 0.14 0.04 0.02 0.08 0.04 0.23 -0.02 0.14 0.35 -0.49 0.35 -0.16 -0.02 -0.03 -0.21 -0.17 -0.03 -0.08 0.02 0.01 0.09 -0.04 0.01 0.08 -0.05 0.02 0.02 -0.08 0.02 -0.00 -0.03 -0.02 -0.05 -0.02 -0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.01 -0.03 -0.01 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 -0.00 -0.01 0.02 -0.02 0.01 -0.13 -0.06 0.03 -0.04 -0.02 0.06 0.02 -0.14 0.02 -0.10 -0.03 0.05 0.02 -0.05 0.00 -0.03 -0.11 0.05 0.22 -0.12 0.15 0.08 -0.14 0.01 -0.12 -0.05 0.00 -0.08 -0.05 -0.00 -0.02 0.11 -0.04 -0.44 0.30 0.10 0.15 -0.04 0.33 0.43 -0.21 0.05 0.11 -0.02 -0.08 -0.00 0.03 -0.03 0.06 0.02 -0.05 -0.00 0.00 -0.07 -0.07 0.13 -0.11 -0.04 0.15 -0.04 -0.09 0.10 0.01 0.04 0.00 -0.02 0.02 0.04 0.05 0.03 -0.07 -0.04 0.00 0.03 0.02 0.08 0.04 -0.05 0.09 0.01 0.12 0.03 0.09 -0.00 0.15 0.05 0.07 -0.04 -0.00 -0.02 -0.23 0.05 -0.01 -0.26 0.06 0.06 -0.02 -0.04 0.03 0.01 -0.02 -0.02 -0.23 0.06 0.12 -0.05 -0.05 0.02 0.08 0.10 0.02 0.07 0.09 0.10 -0.05 -0.19 0.26 0.13 -0.28 -0.15 0.08 -0.19 0.03 0.14 -0.38 -0.07 0.09 -0.11 0.07 -0.03 -0.00 -0.03 -0.11 0.01 0.06 -0.02 0.02 -0.13 0.00 0.24 -0.21 -0.05 0.23 -0.01 -0.03 0.10 -0.02 0.03 0.02 -0.07 -0.01 0.07 0.04 0.03 -0.05 -0.03 0.02 0.02 -0.01 0.08 0.03 -0.09 0.10 -0.02 0.08 0.04 0.03 0.14 0.07 0.04 0.03 0.01 0.03 0.02 -0.10 -0.09 0.03 -0.10 -0.09 0.01 -0.07 -0.19 0.07 -0.02 -0.20 0.08 -0.00 -0.08 -0.04 -0.12 -0.14 0.22 -0.05 0.09 0.21 -0.04 0.04 0.05 -0.03 0.02 0.15 -0.27 0.12 -0.06 -0.03 0.13 -0.35 -0.23 0.39 -0.13 -0.01 0.03 -0.16 -0.02 0.06 -0.17 0.09 0.04 -0.05 -0.01 -0.02 0.00 0.16 -0.09 0.10 0.08 -0.14 0.08 0.08 -0.13 0.02 0.01 -0.01 0.01 0.01 0.00 0.03 0.01 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.02 -0.02 -0.02 0.01 0.10 -0.04 -0.01 -0.11 -0.05 -0.00 -0.06 0.09 -0.03 0.14 -0.25 -0.22 0.12 -0.39 -0.12 -0.06 0.00 0.10 -0.08 0.01 0.13 0.14 -0.01 -0.19 -0.08 -0.01 0.12 -0.17 0.02 -0.02 -0.16 0.02 0.01 -0.09 0.08 0.14 -0.26 0.08 0.14 0.09 -0.10 -0.00 -0.06 -0.28 0.10 0.09 -0.12 0.03 0.15 -0.01 -0.04 0.13 -0.11 -0.02 0.08 -0.00 0.03 -0.11 0.28 0.04 0.14 0.13 -0.05 0.02 0.11 0.03 -0.04 0.05 0.03 -0.09 0.01 0.10 0.03 0.05 -0.05 -0.04 0.03 0.02 -0.02 0.10 0.01 -0.09 0.15 -0.03 0.00 0.10 0.00 -0.21 -0.06 0.12 -0.01 -0.02 0.01 -0.07 0.12 -0.01 -0.04 0.16 -0.02 0.11 -0.15 -0.25 -0.05 -0.12 -0.21 -0.05 0.12 -0.02 0.14 -0.16 -0.26 -0.24 -0.09 0.21 -0.29 0.06 0.15 -0.02 -0.00 0.05 -0.06 -0.07 0.09 0.03 -0.03 0.01 0.05 -0.02 -0.01 0.05 -0.03 0.02 0.27 0.00 -0.06 0.05 -0.37 -0.00 0.10 0.03 0.12 0.10 -0.06 -0.05 0.03 -0.02 -0.03 0.09 -0.04 -0.06 0.01 -0.00 -0.01 0.02 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.13 -0.10 -0.01 0.06 -0.04 0.04 -0.03 -0.08 0.06 -0.01 -0.03 0.04 -0.03 0.01 0.04 -0.06 -0.02 0.02 0.02 -0.04 0.06 0.00 0.05 -0.00 -0.12 -0.07 -0.05 -0.14 -0.07 -0.07 0.08 -0.02 -0.11 0.37 -0.54 0.11 0.00 0.14 0.14 -0.14 0.29 0.37 -0.16 0.19 -0.09 0.04 -0.01 -0.01 0.21 0.10 -0.02 0.01 -0.04 -0.03 0.01 0.04 -0.05 0.10 0.07 -0.05 -0.02 0.01 0.02 -0.03 -0.02 -0.01 -0.04 -0.03 -0.01 -0.07 -0.01 0.05 0.04 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 -0.01 -0.03 -0.03 -0.05 0.02 0.06 0.02 -0.06 -0.02 0.04 -0.05 0.12 0.03 0.09 0.09 -0.06 0.15 0.01 -0.02 -0.02 -0.01 -0.03 -0.04 0.08 0.10 0.10 0.09 0.00 -0.08 0.02 -0.01 0.01 0.04 0.05 0.05 -0.04 0.10 -0.07 0.10 -0.44 0.17 0.05 -0.02 -0.07 -0.27 -0.20 0.24 -0.07 -0.02 -0.19 0.01 0.04 -0.00 -0.32 -0.42 0.07 -0.03 0.15 0.21 -0.04 0.01 0.05 0.12 -0.06 0.00 -0.05 -0.01 0.08 -0.06 -0.02 0.00 -0.06 -0.04 0.00 -0.11 -0.00 0.06 0.04 0.00 -0.05 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.06 -0.06 -0.03 -0.07 -0.03 0.08 0.01 0.00 -0.09 0.24 0.07 0.05 0.15 0.01 -0.05 0.03 -0.02 -0.05 0.03 -0.00 -0.04 0.22 -0.14 0.02 0.02 -0.04 -0.03 -0.02 -0.02 0.04 -0.06 -0.02 -0.03 0.03 -0.08 -0.04 -0.12 0.44 -0.27 -0.06 0.03 0.07 0.22 0.22 -0.19 0.03 0.04 0.16 0.01 -0.02 -0.01 0.30 0.34 -0.06 -0.04 -0.14 -0.17 -0.05 0.08 -0.00 -0.13 0.08 0.00 -0.00 0.09 -0.07 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.06 0.08 -0.01 -0.02 0.01 -0.02 -0.01 0.02 0.01 -0.00 -0.01 0.06 0.01 -0.04 0.00 -0.00 -0.05 0.00 -0.03 0.06 0.02 0.07 -0.04 -0.03 -0.01 0.02 0.01 -0.03 -0.01 -0.04 -0.03 0.03 -0.00 -0.01 -0.11 0.06 0.05 0.01 -0.07 -0.28 -0.35 0.18 0.01 -0.01 -0.07 -0.01 -0.05 0.00 0.39 0.60 -0.11 -0.00 -0.24 -0.32 -0.00 -0.02 0.03 0.11 -0.03 0.02 -0.02 -0.05 0.09 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 0.03 0.07 -0.06 0.10 -0.02 0.01 -0.03 -0.01 -0.03 0.03 0.00 -0.03 0.06 0.02 0.00 -0.01 0.05 0.06 0.04 0.01 0.06 0.04 -0.09 -0.06 0.08 0.01 0.05 0.03 0.01 0.03 0.02 -0.04 0.09 -0.03 0.06 -0.44 0.21 -0.02 -0.13 0.01 0.43 0.51 -0.26 -0.02 -0.05 -0.12 -0.00 -0.02 0.00 0.12 0.24 -0.05 0.00 -0.11 -0.14 0.01 0.01 -0.02 -0.09 -0.05 -0.05 0.04 0.06 -0.12 0.04 -0.05 -0.02 0.11 0.02 -0.12 -0.02 -0.06 0.07 -0.00 -0.07 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.09 -0.02 -0.01 0.02 -0.05 0.00 0.17 0.02 -0.04 -0.04 -0.02 -0.02 -0.01 -0.02 -0.05 0.02 -0.13 0.33 -0.13 -0.17 0.23 -0.26 -0.02 0.03 -0.00 -0.14 0.46 -0.21 0.02 -0.14 0.27 -0.03 -0.04 0.17 0.00 0.02 0.00 -0.05 -0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.22 0.04 0.04 -0.01 0.00 0.05 -0.01 -0.02 0.09 0.24 -0.07 0.07 -0.10 -0.19 -0.03 -0.02 0.01 -0.05 -0.09 -0.02 -0.04 0.05 -0.05 -0.00 0.01 -0.01 -0.02 -0.00 -0.02 -0.00 0.00 0.02 0.00 -0.02 -0.01 0.01 0.02 0.01 0.02 0.03 0.03 0.02 0.03 0.03 -0.09 0.04 0.08 0.06 -0.09 -0.15 -0.01 -0.01 0.00 -0.01 -0.02 0.02 0.02 -0.00 -0.00 0.06 0.03 0.02 0.01 0.05 0.01 -0.15 -0.03 0.10 0.02 0.00 0.02 -0.06 -0.01 -0.14 0.01 0.01 -0.01 -0.16 -0.08 0.04 0.00 0.01 -0.00 0.01 -0.12 -0.06 0.09 0.02 0.07 -0.05 0.00 -0.03 0.71 -0.19 0.09 -0.08 0.26 0.41 -0.00 -0.01 -0.00 -0.04 -0.03 -0.01 0.03 0.00 -0.06 -0.00 -0.00 0.01 0.03 0.02 0.00 0.04 -0.03 0.02 -0.05 -0.02 0.02 -0.04 0.01 -0.06 -0.04 0.01 -0.05 -0.06 0.02 -0.10 0.02 -0.03 0.05 -0.17 0.22 0.48 0.04 0.03 -0.01 0.01 0.02 -0.04 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.04 -0.13 -0.03 0.09 -0.04 -0.04 0.01 0.01 0.02 -0.02 0.03 -0.02 -0.04 -0.02 0.02 0.52 0.15 -0.08 0.02 -0.03 -0.02 -0.04 0.24 0.16 -0.18 -0.04 -0.22 -0.02 0.00 -0.02 0.32 -0.04 0.03 -0.01 0.11 0.15 -0.01 0.00 0.02 0.05 -0.00 0.01 -0.01 -0.01 0.04 -0.00 0.00 0.00 0.03 0.02 0.00 0.04 -0.02 0.01 -0.04 -0.01 0.02 -0.03 0.00 -0.03 -0.11 -0.01 -0.10 0.00 -0.04 -0.03 -0.02 0.07 -0.03 0.08 -0.11 -0.17 0.01 -0.00 0.02 0.04 0.03 0.03 -0.09 -0.03 0.02 -0.08 -0.13 -0.07 0.02 0.03 0.02 0.72 0.01 -0.40 0.01 0.02 0.00 0.01 0.00 -0.00 0.02 0.02 -0.01 -0.19 -0.09 0.05 -0.03 -0.01 0.01 0.12 -0.00 -0.16 0.09 0.01 0.10 -0.01 0.00 -0.01 0.10 -0.01 0.01 0.02 0.05 0.05 0.03 0.02 -0.01 0.09 0.11 0.03 -0.11 0.03 0.17 0.03 0.00 -0.01 -0.08 -0.09 -0.01 -0.09 0.09 -0.08 0.14 0.06 -0.03 0.13 -0.08 0.15 0.02 -0.09 0.03 0.16 -0.07 0.13 0.04 0.02 -0.00 -0.13 0.20 0.17 -0.06 -0.01 -0.04 0.00 0.08 -0.07 -0.09 0.04 0.01 -0.07 -0.08 -0.11 0.01 -0.00 -0.04 0.44 0.14 -0.32 0.01 0.01 0.03 -0.01 0.08 0.01 -0.03 -0.03 0.02 0.20 0.16 -0.07 0.00 -0.03 -0.02 0.01 0.24 0.09 -0.16 -0.05 -0.17 -0.00 -0.01 -0.01 0.24 -0.11 0.04 -0.14 0.03 0.16 0.01 -0.01 0.00 0.10 0.07 0.03 -0.10 -0.00 0.16 0.01 0.05 0.03 -0.06 0.01 -0.24 -0.05 0.04 0.22 0.07 -0.26 -0.04 0.04 0.30 0.11 -0.03 0.37 0.07 0.14 0.28 0.20 0.05 0.00 -0.06 -0.03 0.03 0.12 -0.05 -0.01 -0.05 -0.04 0.01 -0.09 0.01 -0.11 0.01 -0.05 -0.10 0.03 0.05 0.02 -0.04 0.24 -0.14 -0.09 -0.01 0.03 -0.05 0.05 -0.02 0.07 -0.00 -0.02 0.02 0.10 0.10 -0.03 -0.00 -0.01 -0.00 0.01 0.14 0.04 -0.08 -0.02 -0.07 0.00 -0.01 0.01 -0.21 0.18 -0.06 0.19 -0.04 -0.21 0.03 -0.00 -0.01 0.11 0.09 0.03 -0.00 -0.08 0.12 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.03 0.08 -0.08 0.03 0.06 0.11 -0.37 -0.01 -0.00 0.01 -0.00 -0.08 0.13 0.00 -0.00 -0.01 0.01 0.03 0.02 -0.01 0.20 0.04 -0.02 -0.03 0.03 -0.00 0.01 0.00 0.01 0.05 0.03 0.06 -0.02 0.03 -0.38 0.21 -0.05 -0.00 -0.02 -0.02 -0.14 0.41 0.33 -0.26 0.04 -0.40 -0.00 0.00 -0.00 0.04 0.00 0.00 -0.02 -0.00 0.01 -0.00 -0.00 0.00 0.18 -0.08 -0.05 -0.01 -0.03 0.05 -0.02 0.04 -0.02 -0.05 0.03 0.02 0.03 0.01 0.02 -0.00 -0.02 -0.04 0.02 -0.06 0.01 0.01 -0.09 0.01 0.01 -0.06 -0.01 -0.08 0.01 0.08 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.03 0.01 0.01 -0.01 -0.07 -0.00 0.00 -0.02 0.02 0.01 -0.02 0.05 -0.02 -0.01 0.02 0.00 0.07 -0.30 0.11 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.02 -0.03 -0.03 -0.02 0.00 -0.01 0.07 -0.01 0.82 0.39 -0.06 -0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.01 0.00 0.01 -0.06 -0.01 -0.03 0.02 0.06 0.03 0.01 -0.09 -0.00 0.00 0.02 -0.07 -0.01 0.01 0.06 0.02 0.03 0.08 -0.03 0.00 0.14 0.05 0.03 -0.08 -0.10 0.40 -0.20 -0.02 -0.00 0.02 -0.09 0.17 -0.38 0.01 -0.01 -0.00 -0.07 -0.09 -0.06 0.39 -0.22 -0.04 -0.14 0.14 -0.02 0.00 0.00 0.00 0.02 0.08 0.04 0.00 0.00 0.00 0.00 -0.11 0.05 0.01 -0.00 -0.00 0.03 -0.02 -0.04 -0.10 -0.15 0.12 -0.00 0.00 -0.01 0.04 0.00 -0.00 -0.03 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.32 0.16 0.01 -0.21 0.20 0.03 0.01 0.01 -0.01 -0.04 -0.01 -0.00 0.05 0.00 -0.01 -0.01 0.04 -0.00 -0.01 -0.06 0.08 -0.03 0.05 -0.03 0.03 -0.10 0.03 0.09 -0.12 0.10 -0.29 0.07 0.01 0.00 0.00 -0.02 0.01 -0.05 0.03 -0.01 -0.00 -0.15 -0.18 -0.12 -0.04 -0.15 -0.01 -0.33 0.32 -0.03 0.01 0.00 0.01 0.04 0.05 0.07 0.00 0.02 0.00 -0.07 -0.01 0.01 -0.02 -0.02 0.00 0.05 0.11 -0.04 0.02 0.05 -0.05 -0.00 -0.00 -0.00 0.05 0.01 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 0.40 0.28 0.09 -0.11 -0.26 0.42 -0.09 0.06 0.02 -0.07 0.15 -0.01 0.11 -0.05 0.00 0.06 -0.05 -0.09 -0.04 -0.09 0.09 -0.03 -0.13 0.18 -0.07 -0.06 0.00 0.02 0.09 -0.12 0.06 -0.31 0.23 0.02 0.00 -0.02 0.05 -0.17 0.29 0.01 -0.01 0.01 0.01 -0.17 -0.14 -0.27 0.20 0.03 -0.12 0.22 -0.07 0.01 -0.01 0.01 -0.04 0.21 -0.05 -0.01 -0.00 -0.01 0.08 0.09 -0.05 -0.02 -0.00 0.01 0.04 0.02 -0.05 0.10 0.11 -0.04 0.01 0.01 -0.00 -0.01 -0.00 -0.00 -0.38 -0.20 0.00 0.01 0.01 -0.01 0.14 -0.14 -0.09 -0.09 0.10 0.03 -0.01 0.05 0.10 -0.07 0.03 -0.10 0.09 0.11 -0.05 0.08 -0.08 0.10 -0.11 -0.10 -0.02 -0.13 -0.13 -0.01 -0.13 -0.11 -0.12 0.05 -0.10 0.07 0.03 0.03 -0.20 0.00 0.01 0.03 -0.06 0.22 -0.39 -0.00 0.02 -0.01 0.11 0.13 0.07 0.27 -0.42 -0.05 0.11 -0.19 0.06 -0.01 -0.00 -0.00 -0.02 0.04 -0.02 0.01 0.02 0.01 -0.17 -0.09 0.06 0.02 -0.00 -0.02 -0.11 0.03 0.15 -0.13 -0.07 -0.07 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.05 -0.03 0.00 -0.01 -0.00 0.02 -0.27 0.09 0.08 0.10 -0.02 -0.13 0.08 0.10 -0.09 -0.11 -0.02 0.07 0.06 0.09 0.13 -0.12 -0.08 -0.06 0.15 -0.06 -0.12 0.13 -0.16 -0.04 0.18 -0.07 -0.12 0.15 0.00 -0.16 -0.07 0.36 -0.19 -0.03 -0.02 0.01 0.09 0.18 -0.06 -0.01 0.02 0.02 -0.00 -0.10 -0.09 0.06 -0.05 -0.00 -0.03 0.19 -0.08 -0.00 -0.01 0.01 -0.01 0.28 0.05 0.03 0.00 0.01 -0.01 -0.05 0.03 0.01 0.01 0.00 -0.03 -0.02 0.04 -0.13 -0.13 0.07 0.01 -0.01 -0.00 0.00 0.04 -0.01 -0.30 -0.18 -0.03 0.01 -0.01 0.01 -0.29 -0.05 0.00 -0.09 0.25 -0.13 -0.00 -0.01 0.04 0.00 -0.01 -0.04 0.01 0.03 -0.03 0.03 -0.02 0.05 -0.05 -0.00 -0.02 -0.01 -0.01 0.05 -0.06 -0.01 -0.02 0.02 0.07 -0.10 -0.20 0.64 -0.20 0.00 -0.01 0.01 0.02 -0.17 0.28 0.02 -0.01 0.01 -0.07 -0.12 -0.08 -0.10 0.36 0.06 -0.12 0.17 -0.04 -0.00 0.00 0.00 0.02 0.04 0.06 0.00 -0.03 -0.01 0.10 -0.03 -0.02 -0.00 0.01 0.01 0.10 -0.09 -0.16 -0.02 -0.13 0.22 -0.00 -0.00 -0.00 0.03 -0.00 0.00 0.07 0.04 0.01 0.01 0.00 -0.01 0.08 -0.04 -0.04 -0.06 0.05 0.04 -0.01 -0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.03 0.00 0.05 0.03 0.10 -0.05 0.06 0.00 0.15 0.10 -0.27 0.06 -0.16 0.02 0.00 -0.00 -0.00 -0.02 0.03 -0.09 0.01 -0.04 0.04 -0.13 -0.29 -0.18 0.04 -0.12 -0.02 -0.05 0.38 -0.19 -0.01 0.01 0.00 0.07 0.19 0.18 0.00 0.01 0.00 -0.06 0.01 0.01 0.01 -0.00 0.00 -0.06 0.05 0.11 -0.05 0.01 -0.09 -0.01 -0.01 -0.01 0.08 0.01 -0.00 0.16 0.09 0.01 0.01 0.00 0.02 -0.35 -0.21 -0.06 0.09 0.21 -0.33 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 0.05 -0.01 -0.01 -0.05 0.04 -0.01 0.05 0.01 -0.07 -0.01 0.01 0.01 0.00 0.02 0.01 -0.19 -0.25 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.04 0.06 0.02 0.13 0.02 -0.07 -0.00 -0.00 0.00 0.02 0.06 0.05 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 0.00 0.00 0.02 -0.01 -0.03 -0.00 -0.02 0.03 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.01 -0.01 0.00 -0.03 0.02 -0.00 0.06 0.02 -0.01 0.62 -0.61 -0.28 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.05 0.01 -0.07 0.03 -0.03 0.00 0.50 -0.24 -0.25 0.04 -0.13 0.07 0.00 -0.00 -0.00 0.04 -0.01 0.08 0.00 0.02 -0.02 0.01 0.18 0.14 -0.08 0.06 0.01 0.05 -0.25 0.12 -0.03 -0.02 -0.00 0.11 0.43 0.34 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 -0.07 -0.04 -0.10 -0.15 0.16 -0.01 -0.02 -0.01 0.13 0.03 -0.01 0.14 0.08 0.02 0.00 -0.00 -0.01 0.03 0.09 0.03 -0.08 0.01 0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.02 0.07 0.09 -0.20 -0.08 0.21 -0.07 -0.01 0.01 0.00 -0.05 0.06 -0.15 -0.00 0.01 -0.00 0.03 0.06 0.04 0.16 -0.12 -0.02 0.03 -0.10 0.05 -0.00 -0.02 0.00 0.00 0.21 0.06 -0.01 -0.02 0.01 0.04 -0.03 0.01 -0.03 -0.01 0.02 0.04 -0.06 -0.08 0.46 0.51 -0.25 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.06 0.02 -0.00 -0.01 0.01 0.02 0.29 -0.29 -0.15 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.08 -0.02 0.02 -0.00 -0.15 0.19 -0.09 0.01 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 0.01 0.01 0.42 -0.03 -0.13 -0.02 0.02 0.00 0.00 -0.06 0.04 0.01 -0.03 0.02 -0.28 0.53 -0.48 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 0.02 -0.08 -0.08 0.02 -0.00 -0.02 0.02 -0.11 0.02 -0.00 0.29 0.09 -0.05 -0.00 -0.00 -0.00 -0.01 0.09 0.04 -0.01 -0.03 0.04 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.02 -0.09 -0.02 -0.10 0.10 -0.18 0.16 -0.09 0.25 -0.23 -0.00 -0.09 0.10 -0.01 -0.03 0.01 0.13 0.12 0.06 0.01 0.01 0.00 -0.10 0.05 0.07 0.26 0.48 0.05 -0.02 -0.06 0.06 0.00 -0.01 0.00 0.03 -0.01 0.05 -0.02 -0.01 -0.00 0.05 0.09 -0.05 0.01 -0.02 0.01 -0.03 0.02 0.07 0.14 0.20 -0.18 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.02 -0.34 0.37 0.19 0.04 -0.08 0.01 -0.02 0.01 -0.00 -0.07 0.09 0.00 -0.06 -0.10 -0.04 0.05 -0.01 0.10 0.10 0.02 -0.05 0.04 0.02 -0.14 0.13 0.06 -0.17 -0.23 0.51 -0.41 -0.00 0.08 -0.09 0.00 0.01 -0.01 0.10 0.09 0.06 0.00 0.02 -0.00 -0.13 0.12 0.13 -0.31 -0.30 -0.03 0.04 -0.16 0.09 0.01 -0.03 0.01 0.02 -0.04 0.03 0.01 0.01 0.00 -0.05 -0.06 0.04 0.01 -0.01 0.00 0.05 0.10 0.00 -0.14 -0.14 0.05 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.07 -0.07 -0.04 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.05 -0.07 -0.00 0.04 0.08 0.03 -0.04 0.01 -0.09 -0.07 -0.02 0.07 -0.10 0.03 -0.05 -0.09 0.00 0.01 -0.25 0.56 -0.45 0.03 -0.05 -0.00 0.01 0.01 -0.00 -0.06 -0.05 -0.03 0.01 0.01 -0.01 -0.19 0.12 0.15 -0.03 -0.11 -0.01 0.04 -0.20 0.11 0.00 -0.03 0.01 0.07 -0.16 0.12 0.01 0.01 -0.00 -0.03 -0.01 0.01 0.01 -0.00 0.00 0.05 0.11 -0.00 -0.22 -0.23 0.10 0.00 0.00 -0.00 0.03 -0.00 -0.00 -0.07 -0.03 0.01 0.00 0.00 0.01 0.11 -0.14 -0.07 -0.04 0.07 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.03 0.01 0.00 -0.04 -0.02 -0.03 -0.04 0.07 -0.15 0.20 -0.03 0.02 0.01 0.04 -0.20 0.14 -0.03 -0.00 0.01 -0.04 0.09 -0.17 0.00 0.00 0.00 0.00 -0.02 -0.01 0.53 0.30 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 0.03 0.07 -0.04 -0.00 0.02 -0.00 0.05 0.03 -0.06 -0.20 -0.25 0.19 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.01 0.02 0.34 -0.38 -0.19 0.02 0.02 -0.04 -0.00 0.01 0.03 0.02 -0.02 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.03 0.02 0.02 -0.22 -0.04 -0.06 0.23 -0.22 -0.01 0.02 -0.06 0.06 -0.01 0.04 -0.03 -0.00 -0.02 -0.01 0.53 0.58 0.13 0.01 -0.00 0.01 -0.04 -0.05 -0.03 -0.20 -0.07 -0.01 -0.05 0.09 -0.01 0.00 0.00 -0.00 -0.03 0.04 -0.05 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.02 -0.01 -0.02 0.03 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.03 0.00 0.01 0.12 -0.11 -0.06 0.20 -0.21 -0.09 -0.00 0.02 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.08 -0.09 0.31 -0.01 0.05 -0.03 0.02 0.10 -0.16 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.09 0.10 0.01 -0.03 0.02 0.00 0.71 -0.07 -0.25 0.02 0.04 0.01 0.03 -0.08 0.03 -0.03 0.01 0.00 0.17 -0.30 0.34 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.04 -0.01 -0.00 -0.07 -0.02 0.01 -0.01 -0.00 0.00 0.04 0.02 0.01 0.02 -0.05 0.01 -0.36 -0.21 0.69 0.04 -0.01 -0.03 0.05 0.06 -0.02 -0.04 0.04 -0.19 0.26 0.04 -0.19 0.27 0.09 -0.01 0.13 -0.10 -0.07 -0.00 -0.01 0.02 0.01 0.02 -0.02 -0.04 -0.02 -0.01 -0.13 -0.11 -0.04 -0.03 0.03 0.01 -0.14 0.07 0.07 0.01 -0.02 -0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.06 -0.06 -0.00 -0.00 -0.01 -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 0.01 -0.02 0.01 0.07 0.03 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.03 0.00 0.55 0.28 0.39 -0.06 0.03 -0.02 -0.12 -0.17 -0.08 -0.07 0.01 -0.14 -0.07 -0.01 0.02 -0.28 -0.16 0.01 0.09 0.02 -0.32 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.02 -0.20 -0.19 -0.08 0.02 -0.01 -0.00 -0.11 -0.01 0.03 0.21 0.11 0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.03 -0.00 -0.00 -0.01 -0.07 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 -0.03 0.01 0.02 0.02 -0.01 0.01 -0.00 -0.00 -0.02 0.00 0.00 -0.03 0.04 0.01 0.04 -0.06 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.02 0.01 0.44 0.10 0.28 -0.35 0.46 -0.28 -0.01 -0.00 0.01 0.00 -0.02 0.02 -0.00 -0.04 0.01 0.26 0.31 0.02 -0.01 -0.00 -0.02 -0.18 0.09 0.11 0.13 0.19 0.02 0.10 -0.08 -0.02 0.01 -0.00 -0.00 -0.03 0.05 -0.05 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.01 0.00 0.00 0.02 -0.03 -0.01 0.03 -0.04 -0.01 -0.23 0.43 -0.01 0.11 -0.14 -0.00 -0.02 -0.07 -0.02 0.02 -0.02 0.03 0.03 -0.01 -0.02 0.09 -0.22 0.55 -0.05 0.15 -0.22 -0.01 -0.01 0.04 -0.00 -0.03 0.02 -0.01 -0.01 0.01 0.02 0.04 -0.02 0.00 0.01 -0.02 -0.41 0.12 0.17 0.11 0.11 0.01 0.10 -0.10 -0.00 0.01 -0.00 -0.00 -0.04 0.08 -0.09 -0.00 0.00 0.00 0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 -0.00 0.05 -0.05 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.03 -0.04 0.15 -0.23 0.69 0.10 -0.29 0.46 -0.01 0.00 0.01 -0.00 0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.04 0.03 -0.00 0.01 -0.02 -0.22 0.08 0.09 -0.14 -0.14 -0.02 0.09 -0.10 0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.09 0.03 0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.03 -0.02 0.49 0.34 -0.34 -0.30 -0.09 0.60 0.00 0.01 -0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.02 0.09 0.08 0.05 -0.01 -0.01 0.00 0.10 0.02 0.01 -0.13 -0.09 -0.02 0.01 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -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 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.07 0.01 0.05 -0.16 0.24 0.64 0.00 -0.00 0.00 -0.02 0.02 -0.07 0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 0.05 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.03 0.06 0.07 0.05 -0.01 -0.05 -0.61 -0.14 0.08 -0.01 -0.01 -0.01 -0.05 0.11 0.11 0.14 -0.00 0.13 0.00 -0.00 -0.00 -0.02 0.04 -0.01 -0.01 0.02 0.05 -0.00 -0.00 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.28 0.04 0.20 0.04 -0.06 -0.19 -0.00 0.00 -0.00 0.01 -0.01 0.04 -0.00 -0.01 -0.00 0.04 0.07 0.06 0.03 -0.02 -0.00 -0.00 0.06 -0.04 0.01 -0.02 -0.03 0.12 0.23 0.26 -0.02 0.00 0.01 0.20 0.03 -0.02 -0.01 -0.02 -0.05 -0.16 0.33 0.31 0.36 -0.04 0.44 0.01 -0.02 -0.01 -0.07 0.16 -0.05 -0.04 0.08 0.17 -0.00 -0.01 0.00 0.05 0.04 0.01 0.01 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.01 0.06 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.04 0.06 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.01 0.02 0.08 -0.17 -0.16 -0.19 0.02 -0.23 0.03 -0.05 -0.03 -0.28 0.53 -0.15 -0.15 0.28 0.59 0.00 0.00 -0.00 -0.03 -0.03 -0.01 -0.01 -0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.03 -0.01 0.03 0.07 -0.04 -0.06 -0.29 0.07 0.19 -0.00 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 -0.04 -0.01 0.21 0.40 0.36 -0.00 0.01 0.00 -0.04 0.36 -0.22 0.01 -0.02 -0.03 0.12 0.23 0.27 0.00 0.00 -0.00 -0.03 0.00 0.00 0.01 0.01 0.02 0.08 -0.16 -0.16 -0.19 0.01 -0.22 -0.01 0.01 0.00 0.08 -0.13 0.04 0.04 -0.07 -0.14 -0.00 -0.00 0.00 0.04 0.04 0.02 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 -0.00 -0.01 0.00 0.00 0.03 -0.01 0.03 0.07 -0.04 -0.06 0.35 -0.02 -0.31 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.04 -0.01 0.16 0.35 0.32 0.02 -0.00 -0.00 -0.03 0.31 -0.19 -0.01 0.01 0.04 -0.15 -0.30 -0.32 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 0.10 0.09 0.12 -0.00 0.14 0.01 -0.01 -0.00 -0.08 0.11 -0.03 -0.03 0.06 0.13 -0.01 -0.01 0.01 0.14 0.13 0.05 0.02 0.10 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 0.01 0.01 0.03 -0.02 -0.03 0.05 0.01 -0.06 -0.01 0.01 0.03 -0.02 0.01 -0.01 0.07 -0.07 0.23 -0.00 -0.01 -0.01 0.08 0.13 0.11 0.19 -0.13 -0.03 -0.02 0.10 -0.06 -0.00 0.00 0.01 -0.02 -0.04 -0.04 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.01 -0.03 0.05 0.06 0.06 -0.01 0.07 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.03 0.05 -0.02 -0.46 -0.41 -0.16 -0.07 -0.37 0.50 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 0.03 -0.00 0.02 -0.01 -0.05 -0.02 -0.00 0.03 -0.01 0.02 0.08 -0.04 0.03 -0.03 0.19 -0.17 0.63 0.00 0.01 0.00 -0.03 -0.06 -0.05 0.50 -0.36 -0.09 0.01 -0.05 0.03 0.00 -0.00 -0.00 0.01 0.02 0.02 0.00 0.00 -0.00 -0.07 -0.02 0.01 0.00 0.00 0.01 0.02 -0.04 -0.04 -0.04 0.01 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.14 0.18 0.08 0.03 0.11 -0.18 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.00 0.02 0.55 0.32 0.01 0.53 -0.36 -0.37 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.01 0.01 -0.09 -0.05 -0.09 -0.01 0.01 0.00 -0.03 -0.07 -0.07 -0.01 0.05 0.02 0.03 -0.08 0.04 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 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.07 -0.03 -0.14 0.26 0.09 0.60 0.65 0.31 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.05 -0.04 -0.02 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.00 -0.01 0.04 -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 -0.00 -0.00 0.00 -0.00 0.00 0.00 -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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 -0.04 -0.02 -0.39 0.77 0.35 -0.22 -0.24 -0.09 -0.00 -0.01 -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 -0.02 0.10 -0.08 -0.00 0.00 -0.01 -0.00 0.03 0.02 -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 -0.01 -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 -0.01 -0.00 -0.06 0.11 0.05 -0.00 -0.01 -0.00 0.05 0.06 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.04 -0.04 0.16 -0.66 0.70 -0.00 0.00 -0.00 -0.02 -0.01 -0.05 0.00 -0.01 -0.00 -0.09 -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 0.01 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 -0.03 -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 0.00 -0.01 -0.00 -0.05 -0.04 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.04 0.03 0.02 0.71 -0.53 -0.40 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 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 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.04 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 0.15 -0.06 -0.04 -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 0.01 0.01 0.00 0.15 0.18 0.15 -0.05 -0.02 -0.00 0.00 -0.00 0.01 -0.05 0.04 0.03 0.00 -0.00 0.00 -0.01 0.03 -0.03 -0.01 0.01 -0.12 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.11 -0.01 0.05 0.00 0.00 -0.00 -0.01 0.02 0.02 0.03 -0.04 -0.03 0.09 -0.04 0.06 -0.47 0.66 0.42 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 -0.08 0.16 -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 -0.20 -0.22 -0.17 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.02 -0.00 0.01 -0.00 0.02 -0.08 0.09 -0.00 0.00 -0.04 -0.01 -0.00 -0.01 -0.04 0.01 0.04 0.80 0.08 -0.39 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.10 0.14 0.09 -0.00 0.00 -0.00 0.00 -0.01 -0.03 0.02 -0.05 0.03 0.00 0.00 -0.01 0.01 -0.05 0.11 -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 0.01 0.00 0.00 -0.35 -0.43 -0.36 0.01 0.00 0.00 0.01 -0.00 0.00 -0.09 0.07 0.05 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.00 0.01 -0.09 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.30 -0.02 0.16 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.03 -0.02 0.00 0.02 -0.03 0.06 -0.27 0.58 -0.05 -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 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.28 0.34 0.28 -0.03 -0.01 -0.01 0.00 -0.00 -0.03 -0.09 0.07 0.04 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.05 0.43 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.14 0.01 -0.07 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.12 -0.16 -0.10 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.01 0.00 0.02 -0.03 0.06 -0.28 0.60 -0.07 -0.04 -0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.16 -0.19 -0.16 -0.11 -0.04 -0.02 -0.00 0.01 -0.05 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.04 -0.10 0.87 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.08 -0.00 0.04 0.01 0.00 -0.00 0.00 0.02 0.05 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.12 0.17 0.10 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.02 0.10 -0.22 0.05 0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 -0.02 -0.00 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.02 0.02 0.02 0.02 -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 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.03 -0.04 -0.01 -0.08 0.12 0.69 0.50 0.48 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.88 0.31 0.14 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 -0.02 0.12 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.05 -0.01 0.01 -0.03 -0.12 -0.25 0.00 -0.00 -0.00 0.02 -0.01 0.01 -0.04 0.06 0.03 0.00 -0.01 0.00 -0.00 0.00 0.03 -0.05 0.10 -0.06 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.12 -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 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.07 0.01 -0.03 0.01 0.00 -0.00 0.00 0.02 0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.02 -0.05 0.01 -0.02 0.04 0.29 -0.38 0.72 -0.48 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.03 -0.05 -0.00 -0.04 0.01 0.00 -0.00 0.00 0.39 0.47 0.78 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 -0.02 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 -0.01 -0.01 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 -0.04 -0.09 -0.05 0.02 -0.03 0.74 -0.26 0.59 0.03 -0.06 -0.06 -0.00 0.00 -0.01 -0.01 0.02 0.08 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.07 0.02 -0.05 -0.00 0.01 0.01 -0.00 0.00 -0.07 -0.09 0.20 0.93 0.12 -0.22 0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.25 0.08 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 -0.06 0.05 0.39 0.87 -0.01 0.00 -0.00 0.08 -0.03 0.06 0.01 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.04 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 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 2924.95673 3751.82140 4489.33723 0.99829 0.05804 0.0063 -0.05812 0.99823 0.01228 -0.00558 -0.01262 0.9999 asymmetric 1 0.02961 0.02309 0.01929 0.61701 0.48103 0.40201 551706.1 37.31 70.49 77.33 92.74 100.85 104.75 125.97 141.68 162.39 190.76 214.20 223.33 246.07 255.90 280.06 289.09 302.94 326.45 339.66 354.56 356.68 360.86 372.27 407.80 462.76 476.63 498.61 519.01 534.86 615.51 668.37 685.33 709.86 713.90 728.64 743.50 754.40 788.41 807.47 830.14 951.33 1017.50 1036.56 1063.10 1069.56 1094.56 1197.09 1313.47 1355.61 1411.29 1466.56 1488.30 1674.32 1875.53 2288.08 2297.93 2310.44 2326.80 2337.98 2376.63 2387.82 2514.33 3487.34 3857.34 4522.02 4854.24 4964.30 4999.23 5057.08 5099.66 5100.78 5241.77 5313.52 5329.57 5501.63 5515.82 5516.46 5522.89 0.210134 0.233550 0.234494 0.158536 -936.349138 -936.325722 -936.324778 -936.400735 146.555 80.538 159.866 0.000 0.000 0.000 0.889 2.981 41.959 0.889 2.981 32.266 144.777 74.576 85.641 1 0.593 1.985 6.119 2 0.595 1.978 4.858 3 0.596 1.976 4.675 4 0.597 1.971 4.316 5 0.598 1.968 4.151 6 0.599 1.967 4.076 7 0.601 1.958 3.714 8 0.604 1.950 3.484 9 0.607 1.939 3.219 10 0.613 1.921 2.908 11 0.618 1.904 2.687 12 0.620 1.897 2.607 13 0.626 1.878 2.424 14 0.628 1.870 2.351 15 0.635 1.847 2.183 16 0.638 1.839 2.125 17 0.643 1.825 2.039 18 0.651 1.800 1.903 19 0.655 1.786 1.832 20 0.661 1.769 1.756 21 0.662 1.766 1.745 22 0.663 1.761 1.725 23 0.668 1.748 1.670 24 0.682 1.704 1.513 25 0.707 1.632 1.302 26 0.714 1.613 1.254 27 0.725 1.582 1.182 28 0.735 1.553 1.119 29 0.743 1.530 1.073 30 0.789 1.410 0.866 31 0.822 1.329 0.753 32 0.833 1.303 0.720 33 0.849 1.265 0.675 34 0.852 1.258 0.668 35 0.862 1.236 0.642 36 0.872 1.213 0.618 37 0.879 1.196 0.600 38 0.903 1.144 0.548 39 0.917 1.115 0.521 40 0.933 1.081 0.491 0.119769e-72 -72.921655 -167.908315 0.540855e+24 23.733081 54.647437 0.392642e-87 -87.406003 -201.259760 1 0.798586e+01 0.902322 2.077672 2 0.421958e+01 0.625269 1.439735 3 0.384487e+01 0.584882 1.346740 4 0.320203e+01 0.505425 1.163784 5 0.294232e+01 0.468689 1.079197 6 0.283173e+01 0.452052 1.040888 7 0.234930e+01 0.370938 0.854117 8 0.208472e+01 0.319047 0.734633 9 0.181356e+01 0.258532 0.595293 10 0.153662e+01 0.186565 0.429582 11 0.136246e+01 0.134325 0.309294 12 0.130429e+01 0.115373 0.265655 13 0.117791e+01 0.071111 0.163739 14 0.113011e+01 0.053123 0.122319 15 0.102642e+01 0.011326 0.026079 16 0.992037e+00 -0.003472 -0.007995 17 0.943101e+00 -0.025442 -0.058582 18 0.869242e+00 -0.060859 -0.140134 19 0.832062e+00 -0.079844 -0.183848 20 0.793334e+00 -0.100544 -0.231511 21 0.788054e+00 -0.103444 -0.238188 22 0.777864e+00 -0.109096 -0.251203 23 0.751134e+00 -0.124282 -0.286171 24 0.677099e+00 -0.169348 -0.389938 25 0.583885e+00 -0.233673 -0.538052 26 0.563580e+00 -0.249045 -0.573447 27 0.533575e+00 -0.272804 -0.628155 28 0.507857e+00 -0.294259 -0.677556 29 0.489158e+00 -0.310551 -0.715070 30 0.407984e+00 -0.389356 -0.896526 31 0.364766e+00 -0.437986 -1.008500 32 0.352217e+00 -0.453189 -1.043507 33 0.335070e+00 -0.474865 -1.093417 34 0.332354e+00 -0.478399 -1.101554 35 0.322674e+00 -0.491235 -1.131111 36 0.313284e+00 -0.504062 -1.160645 37 0.306619e+00 -0.513401 -1.182150 38 0.286943e+00 -0.542205 -1.248473 39 0.276610e+00 -0.558132 -1.285147 40 0.264902e+00 -0.576915 -1.328397 0.177309e+10 9.248732 21.295992 1 0.850150e+01 0.929495 2.140242 2 0.474910e+01 0.676611 1.557955 3 0.437724e+01 0.641201 1.476419 4 0.374083e+01 0.572968 1.319307 5 0.348450e+01 0.542140 1.248324 6 0.337553e+01 0.528343 1.216554 7 0.290192e+01 0.462685 1.065372 8 0.264384e+01 0.422235 0.972232 9 0.238123e+01 0.376800 0.867615 10 0.211592e+01 0.325499 0.749488 11 0.195131e+01 0.290326 0.668501 12 0.189684e+01 0.278031 0.640189 13 0.177963e+01 0.250331 0.576408 14 0.173578e+01 0.239495 0.551458 15 0.164173e+01 0.215301 0.495749 16 0.161092e+01 0.207073 0.476804 17 0.156745e+01 0.195192 0.449447 18 0.150279e+01 0.176897 0.407321 19 0.147074e+01 0.167535 0.385763 20 0.143775e+01 0.157684 0.363081 21 0.143329e+01 0.156334 0.359972 22 0.142470e+01 0.153724 0.353962 23 0.140233e+01 0.146851 0.338136 24 0.134170e+01 0.127656 0.293939 25 0.126871e+01 0.103364 0.238004 26 0.125341e+01 0.098092 0.225865 27 0.123123e+01 0.090340 0.208017 28 0.121268e+01 0.083748 0.192836 29 0.119948e+01 0.078994 0.181890 30 0.114533e+01 0.058931 0.135693 31 0.111891e+01 0.048797 0.112358 32 0.111160e+01 0.045949 0.105802 33 0.110189e+01 0.042138 0.097027 34 0.110038e+01 0.041544 0.095658 35 0.109508e+01 0.039445 0.090826 36 0.109004e+01 0.037442 0.086214 37 0.108653e+01 0.036041 0.082987 38 0.107649e+01 0.032008 0.073702 39 0.107141e+01 0.029957 0.068979 40 0.106584e+01 0.027691 0.063762 0.100000e+01 0.000000 0.000000 0.121403e+09 8.084231 18.614630 0.251257e+07 6.400118 14.736815 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9250 1.2150 -6.1258 7.9535 -93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074 -13.5766 -15.7683 29.3450 3.7183 13.1010 9.7074 -36.0342 -29.8717 -40.8583 -3.0756 26.2788 -63.6149 -7.1213 10.9616 -22.0285 -9.2567 -1747.5767 -1516.4749 -478.0228 -24.9473 169.8489 -7.5840 66.5954 78.5281 102.9039 -554.0063 -362.1230 -227.8831 -4.9106 25.9832 21.0711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5592717 1.159E-9 8.459E-6 0.2101338 0.2335497 -936.325722 -936.3247778 -936.4007352 -0.6529043,-13.6617061,14.3146104,-0.9640709,17.739503,-0.8090142 C01 [X(B1F3H16O8)] -1.4364575 1.6682519 -2.2237371 2.2876778 -0.0199408 -0.0730099 -0.0786499 2.4217105 0.0371176 -0.0153187 0.0975488 2.3584854 -0.6045961 -0.1265982 0.0224097 -0.0996019 -1.3092373 0.0598469 0.0154836 0.0432309 -0.6013191 -1.3146931 -0.1209034 0.056439 -0.1521726 -0.6952951 0.0619778 0.0519004 0.0596682 -0.6603644 -0.8190174 0.139511 -0.2609487 0.1549557 -0.6957839 0.2056595 -0.273 0.18502 -1.1817646 -1.5512265 0.0631239 0.1255332 0.06111 -1.3624742 -0.3765479 0.10788 -0.3930596 -1.0526681 0.5341027 0.4673486 0.1567623 0.4252035 1.3836333 0.3045827 0.1501838 0.2903104 0.4844773 1.7008992 -0.3233978 -0.0100208 -0.2855548 0.4341598 -0.0514961 0.024035 -0.0535717 0.3809945 0.9090647 -0.0198206 0.0900636 -0.042862 0.385861 -0.0490298 0.0729297 -0.0408957 0.3845687 0.6428314 -0.1178161 0.0956718 -0.0954233 0.4247898 -0.1010185 0.0863548 -0.1022745 0.396314 -1.349934 0.0713567 -0.0238955 0.0737696 -1.0378606 -0.130566 -0.0269005 -0.1426406 -0.9771037 0.4511346 0.1455214 0.0127121 0.1337646 0.9447419 0.1626669 0.0199028 0.2113031 0.4283692 -0.8425845 -0.07184 0.0370952 -0.0713591 -1.2848361 0.0762521 -0.0029716 0.0498069 -1.1712201 0.3404259 -0.0113352 -0.0782225 0.0094091 0.5825187 -0.366146 -0.1036766 -0.3784552 1.1064964 0.4175241 0.0075413 0.0050526 0.0127324 0.3583451 0.014116 -0.0018308 -0.0342527 0.857023 0.3206386 -0.0248404 -0.0333948 -0.0413834 0.3859486 0.0090836 0.0268426 0.0271872 0.4169694 -1.1339214 0.1368952 0.0878198 0.1290547 -1.0192618 0.1447155 0.1079616 0.1555837 -1.1464239 0.576028 -0.242497 -0.182792 -0.2320094 0.6850408 0.1472585 -0.1573518 0.1365735 0.4944358 -0.8709953 -0.0548497 -0.0372408 -0.0470296 -0.9722646 0.1023275 -0.0256853 0.0936476 -0.9137329 0.4176018 0.029458 0.021331 -0.00402 0.3728194 -0.0650804 -0.024018 -0.0491455 0.3459387 -0.996581 -0.094333 0.074461 -0.0660786 -1.0152972 -0.0428893 0.0837018 -0.0641521 -0.9360708 0.3669358 0.0215332 -0.0697174 -0.0144576 0.3934906 -0.0111283 -0.068832 0.0334375 0.3361743 0.4118522 0.1451583 -0.0190825 0.1672987 0.9272295 0.1381571 -0.0228515 0.1252622 0.3804721 -0.8944044 0.1852093 0.1433488 0.1838945 -0.8519489 0.0130532 0.1394778 0.0234037 -0.8411233 0.4076958 -0.0429808 -0.0492686 -0.0542519 0.3381595 -0.064702 -0.0322938 -0.0164388 0.369133 0.447125 0.0040146 -0.0592704 0.0484687 0.4699346 -0.1217596 -0.0981111 -0.1678496 0.5167911 -0.8620056 -0.0588476 -0.0986287 -0.0229663 -1.1554368 -0.0353791 -0.1046803 -0.0236525 -1.0232993 0.3491626 0.0001725 0.0388835 0.0069671 0.4395745 -0.0688767 -0.0135443 -0.0624227 0.8675235 0.6592589 -0.0868434 0.027909 -0.098808 0.4517387 0.0078047 0.0844124 -0.0031727 0.3809237 105.9984907|-0.0977502|105.4369317|1.304765|0.4032215|103.341938 -0.000000968 -0.000015847 0.000015063 -0.000001133 0.000012712 0.000008747 -0.000004143 0.000002245 0.000005724 0.000004452 0.000002249 0.000001089 -0.000001775 0.000000742 0.000008166 -0.000009232 0.000005542 0.000000688 0.000014963 0.000004839 -0.000005720 0.000005033 -0.000004946 -0.000001963 0.000005072 -0.000000041 -0.000001228 -0.000031299 -0.000000696 0.000003181 0.000004628 0.000020265 -0.000000727 -0.000005184 0.000000997 0.000001372 -0.000001776 -0.000000710 0.000003239 0.000010328 -0.000004466 -0.000012243 -0.000007393 0.000005856 0.000003303 0.000008736 0.000009052 0.000003382 -0.000005951 -0.000005715 -0.000001615 -0.000004184 -0.000019156 0.000010790 0.000010099 0.000007971 -0.000011390 -0.000003885 -0.000002571 -0.000013284 0.000015087 -0.000002758 -0.000015156 -0.000000779 0.000005657 -0.000002172 0.000015124 -0.000006024 0.000008973 0.000001526 -0.000006000 0.000008954 0.000000268 -0.000006592 0.000010745 -0.000010072 -0.000000444 -0.000013372 -0.000001290 -0.000005006 -0.000007150 -0.000006250 0.000002844 -0.000007395 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; 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/ CONF47 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 56 952.4003680472 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) -0.0306737977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392476 0.000000 1.409169 2.313512 0.000000 1.416009 2.296826 2.297312 0.000000 1.491992 2.346239 2.338597 2.393240 0.000000 2.146924 3.241490 2.491772 2.876917 1.023866 0.000000 2.163923 2.797916 3.269464 2.622437 1.035439 1.653036 0.000000 4.395430 5.743252 4.491088 3.854064 4.092875 3.472785 4.137476 0.000000 3.014038 3.686028 4.068235 1.858161 3.300917 3.707791 2.905378 3.697481 0.000000 3.520724 3.981780 4.715690 3.554913 2.541993 2.938894 1.511413 4.505099 2.972020 0.000000 3.990995 4.677781 5.005020 4.018101 2.831829 2.880239 1.937663 4.048175 3.400982 0.986582 0.000000 3.535000 4.729723 3.481942 4.033171 2.551919 1.533466 2.951559 2.960024 4.639927 3.845767 3.390164 0.000000 3.707827 5.034508 3.547128 3.901009 3.031529 2.078184 3.406750 2.097555 4.427024 4.225793 3.754282 0.997367 0.000000 3.551809 4.058500 4.793527 3.198699 2.921013 3.339541 1.970277 4.247938 2.178379 0.978635 1.548287 4.240023 4.409379 0.000000 4.009649 5.131083 3.671862 4.692180 3.113627 2.130035 3.677865 3.674373 5.508547 4.676997 4.245203 0.965568 1.579399 5.140281 0.000000 4.396244 5.786279 4.190206 4.066348 4.146731 3.396269 4.414798 0.979208 4.320386 5.038066 4.592691 2.666065 1.677143 4.901869 3.170730 0.000000 3.958925 5.331402 3.598853 3.560561 4.041894 3.424267 4.445997 1.569581 4.097925 5.249854 4.976928 3.029991 2.112431 5.045874 3.470491 0.980662 0.000000 3.820293 4.474985 4.907375 2.788008 3.808971 4.135752 3.196421 3.781336 0.971841 2.792655 3.110701 4.911557 4.703721 1.855241 5.840909 4.557600 4.520223 0.000000 4.512111 4.997812 5.615118 3.371964 4.661417 5.061197 4.043592 4.550989 1.550134 3.540859 3.933367 5.870557 5.631475 2.566398 6.795295 5.352618 5.259208 0.965404 0.000000 4.905340 6.060217 5.475362 4.151784 4.444880 4.091913 4.048829 1.829579 3.154513 3.779512 3.293847 3.910613 3.376760 3.316583 4.806301 2.796486 3.288198 2.762656 3.429989 0.000000 5.808545 6.941245 6.363214 4.950082 5.402168 5.053994 4.972552 2.441099 3.785297 4.565411 4.067465 4.791775 4.200898 4.030829 5.654696 3.389741 3.898056 3.270985 3.731976 0.965054 0.000000 4.454898 5.484859 5.211146 3.557200 4.140955 4.015849 3.650167 2.391397 2.275056 3.302640 3.055817 4.203414 3.773592 2.647084 5.143116 3.325679 3.587627 1.794367 2.454445 0.981723 1.556385 0.000000 3.624159 4.804921 2.873820 3.267692 4.315129 3.978777 4.949758 3.270322 4.398246 6.026721 6.020306 4.077842 3.406817 5.783097 4.335481 2.783732 1.813385 5.109772 5.716086 4.737506 5.355030 4.740869 0.000000 3.812006 4.881812 3.285378 3.135717 4.685923 4.508711 5.209966 3.552896 4.108828 6.175276 6.255699 4.779482 4.097873 5.789671 5.152372 3.292241 2.330010 4.842706 5.310618 4.771439 5.303348 4.641583 0.965608 0.000000 2.759323 3.905346 1.906862 2.660768 3.553552 3.331428 4.286185 3.533175 4.095449 5.499392 5.589695 3.708125 3.246678 5.341462 3.954225 3.099451 2.226586 4.889686 5.543141 4.867694 5.605296 4.762672 0.970880 1.532449 0.000000 4.947205 5.934030 5.593160 4.946607 3.736764 3.254563 3.205870 3.365141 4.411659 2.767760 1.799891 2.878186 3.082708 3.102365 3.672484 3.844956 4.536232 4.081222 4.941683 2.809762 3.475538 3.140456 5.990098 6.370332 5.766249 0.000000 4.889207 5.968743 5.522367 4.625160 3.904991 3.436507 3.394060 2.646808 3.903324 2.967909 2.118452 3.077602 2.973003 2.990032 3.954625 3.302744 3.996793 3.517095 4.348074 1.846397 2.501960 2.285319 5.521239 5.807004 5.417733 0.979224 0.000000 4.480591 5.541584 4.940476 4.668648 3.232696 2.558758 2.955475 3.111632 4.509413 2.996700 2.152113 1.948080 2.283038 3.429584 2.702775 3.359729 4.023381 4.384746 5.313819 3.113863 3.894758 3.479064 5.422270 5.919278 5.154449 0.973762 1.533876 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:1.8924,-.6607,.1415;2.7693,-1.7424,.1302;2.543,.5225,.5446;1.3549,-.4675,-1.1543;.807,-.9316,1.1287;.3346,-.1078,1.5115;.0654,-1.5912,.8336;-1.5767,1.9544,-.5268;-.1551,-1.1131,-2.0237;-1.1408,-2.4203,.4568;-1.8549,-1.85,.8284;-.5423,1.0133,2.0821;-.7071,1.6843,1.3628;-1.2027,-2.277,-.5093;-.1621,1.4879,2.8321;-1.057,2.5962,-.0006;-.1795,2.6635,-.4331;-1.0676,-1.4224,-2.1505;-1.1005,-1.8152,-3.0318;-2.6493,.6289,-1.1899;-3.3678,.8744,-1.7856;-2.1468,-.0806,-1.6459;1.5605,2.7859,-.9287;1.656,2.5716,-1.8654;1.9551,2.0308,-.4631;-2.8949,-.4873,1.377;-2.9477,-.0662,.4945;-2.2007,.0225,1.8313; 0.6170147 0.4810307 0.4020062 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= 1.74D-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 -936.559271697790 -936.559271698 1 9.335152141405e+02 -4.124164558000e+03 1.301708878281e+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. PT112.500S Fri May 5 12:09:17 2023 -24.65808 -24.65601 -24.64992 -19.16647 -19.14174 -19.13802 -19.13245 -19.13226 -19.12927 -19.11858 -19.11644 -6.87456 -1.21273 -1.16979 -1.16612 -1.06710 -1.03401 -1.02824 -1.02070 -1.01835 -1.01703 -1.00229 -0.99661 -0.60043 -0.58105 -0.56115 -0.54769 -0.54348 -0.54177 -0.53470 -0.53272 -0.52901 -0.52336 -0.51183 -0.50393 -0.44980 -0.43453 -0.43207 -0.42696 -0.42280 -0.41217 -0.40868 -0.40580 -0.39938 -0.39485 -0.38902 -0.38134 -0.37688 -0.37060 -0.34069 -0.33854 -0.33225 -0.32990 -0.32824 -0.31982 -0.31807 -0.00553 0.02299 0.02535 0.02725 0.05781 0.07009 0.07601 0.07855 0.10056 0.10743 0.11716 0.12073 0.12579 0.13333 0.13898 0.14782 0.15525 0.15981 0.16587 0.17067 0.17969 0.18213 0.18684 0.19330 0.19880 0.20333 0.20939 0.21267 0.21843 0.22556 0.22796 0.24079 0.24528 0.24851 0.25226 0.25493 0.26026 0.26123 0.26701 0.26952 0.27263 0.28042 0.28359 0.28679 0.29239 0.29712 0.30199 0.30873 0.31369 0.31847 0.32937 0.33421 0.34399 0.35541 0.37328 0.38114 0.39030 0.40724 0.42431 0.42921 0.43809 0.45600 0.46560 0.47860 0.49286 0.50337 0.50809 0.52281 0.53231 0.54030 0.54371 0.55430 0.55931 0.56496 0.57587 0.58359 0.59300 0.60043 0.60956 0.62001 0.62616 0.65504 0.65913 0.66139 0.69286 0.70327 0.71680 0.77486 0.92077 0.94505 0.95219 0.95879 0.97158 0.97670 0.99172 1.00123 1.00901 1.01883 1.02320 1.02740 1.04577 1.05361 1.06064 1.07149 1.07530 1.08741 1.09194 1.10075 1.11211 1.12345 1.12527 1.13616 1.16405 1.19254 1.23349 1.24806 1.26707 1.27230 1.28300 1.29535 1.30711 1.31483 1.32063 1.33611 1.34295 1.34696 1.35411 1.36404 1.36995 1.38838 1.39897 1.40401 1.40819 1.41185 1.42666 1.44509 1.44597 1.45139 1.46542 1.47187 1.48414 1.49880 1.51129 1.52136 1.52703 1.55087 1.56557 1.58820 1.59554 1.60319 1.62183 1.64018 1.65828 1.66428 1.68951 1.71657 1.72268 1.73005 1.73497 1.77395 1.78109 1.80245 1.82073 1.86051 1.87717 1.96597 2.00660 2.01242 2.03657 2.03891 2.05773 2.06157 2.10878 2.20179 2.20835 2.22330 2.24828 2.25598 2.27833 2.30384 2.32348 2.34528 2.36274 2.38381 2.39921 2.40795 2.46573 2.48730 2.53903 2.56919 2.59427 2.61365 2.67855 2.68996 2.70539 2.71003 2.72998 2.75400 2.77284 2.82056 2.83134 2.85284 2.90672 2.92300 3.07481 3.08386 3.09309 3.09646 3.10574 3.11822 3.12118 3.14140 3.14701 3.15504 3.16631 3.17605 3.19303 3.20704 3.23436 3.29781 3.30078 3.30268 3.31294 3.32312 3.33957 3.35082 3.38738 3.46960 3.60927 3.66978 3.69598 3.71275 3.71984 3.73893 3.75181 3.76925 3.79531 3.79812 3.80188 3.81761 3.83258 3.83726 3.88243 3.90000 3.90497 3.90981 3.91663 3.92527 3.93465 3.95234 3.95633 3.95940 3.96554 4.08465 4.23465 4.24832 4.38162 4.64283 4.65109 4.99687 5.01256 5.01972 5.02742 5.03242 5.04083 5.06162 5.10683 5.36462 5.37987 5.41561 5.42557 5.45668 5.46451 5.49824 5.56133 5.63061 5.64552 5.66366 5.67276 5.69542 5.70797 5.75324 5.75906 6.30496 6.33684 6.36726 6.40060 6.41273 6.44170 6.48089 6.61421 6.64959 14.55361 49.89108 49.90067 49.91158 49.91587 49.93101 49.93337 49.95444 49.98292 66.82330 66.83016 66.84661 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 1.002366 -0.396863 -0.442376 -0.446427 -0.890548 0.593871 0.561633 0.402089 0.320404 -0.760330 0.391227 -0.805433 0.436279 0.365789 0.359345 -0.816557 0.433226 -0.686115 0.376500 -0.751228 0.353160 0.410508 -0.662387 0.309575 0.330102 -0.695052 0.369088 0.338154 -0.00000 -4.9250 1.2150 -6.1258 7.9535 -93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074 -13.5766 -15.7683 29.3450 3.7183 13.1010 9.7074 -36.0342 -29.8717 -40.8583 -3.0756 26.2788 -63.6149 -7.1213 10.9616 -22.0285 -9.2567 -1747.5766 -1516.4749 -478.0227 -24.9473 169.8489 -7.5840 66.5954 78.5281 102.9040 -554.0062 -362.1230 -227.8831 -4.9106 25.9832 21.0711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-095 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5592717 RMSD=1.369e-09 Dipole=-1.4364576,1.6682516,-2.2237373 Quadrupole=-0.6529037,-13.6617078,14.3146115,-0.9640698,17.7395027,-0.8090145 PG=C01 [X(B1F3H16O8)] 0 0.7190665937 -1.9225354049 0.1625165534 0 0.4403276274 -3.2788952823 0.3094201119 0 2.1062288856 -1.6772968361 0.1998980867 0 0.2068700251 -1.4604338011 -1.0740909281 0 0.103777747 -1.1789602574 1.3003017687 0 0.5304364359 -0.2764764046 1.5278696398 0 -0.9187734653 -1.0229048207 1.2537123987 0 0.392758903 2.3722559823 -0.7138926621 0 -1.4201846382 -0.7280741651 -1.5928439294 0 -2.3729317278 -0.6122309435 1.2199409093 0 -2.2868255962 0.3225177219 1.5235428529 0 0.9807716997 1.1382545919 1.9116027684 0 1.2008972768 1.6382557732 1.0771661797 0 -2.548499596 -0.5337298363 0.2603886136 0 1.7593069119 1.1788212033 2.481302833 0 1.325088283 2.3932319838 -0.4152798681 0 1.8015606646 1.7204861981 -0.9463961515 0 -2.2416147357 -0.2113488286 -1.5406699996 0 -2.7800247819 -0.4816881226 -2.2950152665 0 -1.4248997798 2.3541948806 -0.9216159975 0 -1.8306517077 3.0330456916 -1.4746594054 0 -1.7660154197 1.4942866037 -1.2502144996 0 2.8301207592 0.4017488999 -1.6473669683 0 2.4899004072 0.1376960441 -2.5116153479 0 2.622878188 -0.3457677746 -1.0635203199 0 -1.7604922383 2.0130483168 1.8470944566 0 -1.7008487121 2.2610053631 0.9016634589 0 -0.8388391205 1.8112413122 2.0880142373 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; 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/ CONF47 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 56 952.4003680472 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) -0.0306737977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392476 0.000000 1.409169 2.313512 0.000000 1.416009 2.296826 2.297312 0.000000 1.491992 2.346239 2.338597 2.393240 0.000000 2.146924 3.241490 2.491772 2.876917 1.023866 0.000000 2.163923 2.797916 3.269464 2.622437 1.035439 1.653036 0.000000 4.395430 5.743252 4.491088 3.854064 4.092875 3.472785 4.137476 0.000000 3.014038 3.686028 4.068235 1.858161 3.300917 3.707791 2.905378 3.697481 0.000000 3.520724 3.981780 4.715690 3.554913 2.541993 2.938894 1.511413 4.505099 2.972020 0.000000 3.990995 4.677781 5.005020 4.018101 2.831829 2.880239 1.937663 4.048175 3.400982 0.986582 0.000000 3.535000 4.729723 3.481942 4.033171 2.551919 1.533466 2.951559 2.960024 4.639927 3.845767 3.390164 0.000000 3.707827 5.034508 3.547128 3.901009 3.031529 2.078184 3.406750 2.097555 4.427024 4.225793 3.754282 0.997367 0.000000 3.551809 4.058500 4.793527 3.198699 2.921013 3.339541 1.970277 4.247938 2.178379 0.978635 1.548287 4.240023 4.409379 0.000000 4.009649 5.131083 3.671862 4.692180 3.113627 2.130035 3.677865 3.674373 5.508547 4.676997 4.245203 0.965568 1.579399 5.140281 0.000000 4.396244 5.786279 4.190206 4.066348 4.146731 3.396269 4.414798 0.979208 4.320386 5.038066 4.592691 2.666065 1.677143 4.901869 3.170730 0.000000 3.958925 5.331402 3.598853 3.560561 4.041894 3.424267 4.445997 1.569581 4.097925 5.249854 4.976928 3.029991 2.112431 5.045874 3.470491 0.980662 0.000000 3.820293 4.474985 4.907375 2.788008 3.808971 4.135752 3.196421 3.781336 0.971841 2.792655 3.110701 4.911557 4.703721 1.855241 5.840909 4.557600 4.520223 0.000000 4.512111 4.997812 5.615118 3.371964 4.661417 5.061197 4.043592 4.550989 1.550134 3.540859 3.933367 5.870557 5.631475 2.566398 6.795295 5.352618 5.259208 0.965404 0.000000 4.905340 6.060217 5.475362 4.151784 4.444880 4.091913 4.048829 1.829579 3.154513 3.779512 3.293847 3.910613 3.376760 3.316583 4.806301 2.796486 3.288198 2.762656 3.429989 0.000000 5.808545 6.941245 6.363214 4.950082 5.402168 5.053994 4.972552 2.441099 3.785297 4.565411 4.067465 4.791775 4.200898 4.030829 5.654696 3.389741 3.898056 3.270985 3.731976 0.965054 0.000000 4.454898 5.484859 5.211146 3.557200 4.140955 4.015849 3.650167 2.391397 2.275056 3.302640 3.055817 4.203414 3.773592 2.647084 5.143116 3.325679 3.587627 1.794367 2.454445 0.981723 1.556385 0.000000 3.624159 4.804921 2.873820 3.267692 4.315129 3.978777 4.949758 3.270322 4.398246 6.026721 6.020306 4.077842 3.406817 5.783097 4.335481 2.783732 1.813385 5.109772 5.716086 4.737506 5.355030 4.740869 0.000000 3.812006 4.881812 3.285378 3.135717 4.685923 4.508711 5.209966 3.552896 4.108828 6.175276 6.255699 4.779482 4.097873 5.789671 5.152372 3.292241 2.330010 4.842706 5.310618 4.771439 5.303348 4.641583 0.965608 0.000000 2.759323 3.905346 1.906862 2.660768 3.553552 3.331428 4.286185 3.533175 4.095449 5.499392 5.589695 3.708125 3.246678 5.341462 3.954225 3.099451 2.226586 4.889686 5.543141 4.867694 5.605296 4.762672 0.970880 1.532449 0.000000 4.947205 5.934030 5.593160 4.946607 3.736764 3.254563 3.205870 3.365141 4.411659 2.767760 1.799891 2.878186 3.082708 3.102365 3.672484 3.844956 4.536232 4.081222 4.941683 2.809762 3.475538 3.140456 5.990098 6.370332 5.766249 0.000000 4.889207 5.968743 5.522367 4.625160 3.904991 3.436507 3.394060 2.646808 3.903324 2.967909 2.118452 3.077602 2.973003 2.990032 3.954625 3.302744 3.996793 3.517095 4.348074 1.846397 2.501960 2.285319 5.521239 5.807004 5.417733 0.979224 0.000000 4.480591 5.541584 4.940476 4.668648 3.232696 2.558758 2.955475 3.111632 4.509413 2.996700 2.152113 1.948080 2.283038 3.429584 2.702775 3.359729 4.023381 4.384746 5.313819 3.113863 3.894758 3.479064 5.422270 5.919278 5.154449 0.973762 1.533876 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:1.8924,-.6607,.1415;2.7693,-1.7424,.1302;2.543,.5225,.5446;1.3549,-.4675,-1.1543;.807,-.9316,1.1287;.3346,-.1078,1.5115;.0654,-1.5912,.8336;-1.5767,1.9544,-.5268;-.1551,-1.1131,-2.0237;-1.1408,-2.4203,.4568;-1.8549,-1.85,.8284;-.5423,1.0133,2.0821;-.7071,1.6843,1.3628;-1.2027,-2.277,-.5093;-.1621,1.4879,2.8321;-1.057,2.5962,-.0006;-.1795,2.6635,-.4331;-1.0676,-1.4224,-2.1505;-1.1005,-1.8152,-3.0318;-2.6493,.6289,-1.1899;-3.3678,.8744,-1.7856;-2.1468,-.0806,-1.6459;1.5605,2.7859,-.9287;1.656,2.5716,-1.8654;1.9551,2.0308,-.4631;-2.8949,-.4873,1.377;-2.9477,-.0662,.4945;-2.2007,.0225,1.8313; 0.6170147 0.4810307 0.4020062 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= 1.74D-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 -936.559271697791 -936.559271698 1 9.335152141405e+02 -4.124164558000e+03 1.301708878281e+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 7.7432 160.12 0.0258 0.000 55 57 0.61900 55 59 0.11975 56 57 0.28804 -936.274713314 2 Singlet-A 7.7785 159.39 0.0386 0.000 55 57 -0.28610 56 57 0.61716 56 60 0.10302 3 Singlet-A 7.9032 156.88 0.0533 0.000 53 57 0.16892 54 57 0.63950 54 60 -0.12917 4 Singlet-A 7.9854 155.26 0.0321 0.000 53 57 0.63577 53 58 -0.12530 54 57 -0.17420 54 58 0.10476 5 Singlet-A 8.0993 153.08 0.0609 0.000 52 57 0.67407 6 Singlet-A 8.1836 151.50 0.0542 0.000 50 57 -0.16204 50 58 0.12412 51 57 0.63485 51 58 -0.13034 7 Singlet-A 8.2975 149.42 0.0939 0.000 50 57 0.64111 51 57 0.17784 8 Singlet-A 8.6713 142.98 0.0148 0.000 55 58 0.31181 56 58 0.59948 9 Singlet-A 8.6885 142.70 0.0112 0.000 55 58 0.59018 56 57 -0.10523 56 58 -0.28404 56 59 0.12720 56 60 0.10631 10 Singlet-A 8.7076 142.39 0.0063 0.000 55 58 -0.11976 56 57 -0.11341 56 58 0.16828 56 59 0.43736 56 60 0.47667 11 Singlet-A 8.7495 141.70 0.0183 0.000 55 59 0.43912 55 60 0.50520 12 Singlet-A 8.8036 140.83 0.0109 0.000 54 58 -0.23910 54 60 0.18449 55 57 -0.12012 55 58 -0.13132 55 59 0.40005 55 60 -0.28123 56 59 0.23019 56 60 -0.20157 13 Singlet-A 8.8207 140.56 0.0092 0.000 54 58 0.15546 55 59 -0.18438 55 60 0.14750 56 59 0.43995 56 60 -0.41575 14 Singlet-A 8.8639 139.88 0.0034 0.000 53 57 -0.12762 53 60 -0.12150 54 58 0.46523 54 60 -0.23190 55 59 0.23803 55 60 -0.32590 15 Singlet-A 8.8847 139.55 0.0027 0.000 53 57 0.12234 53 58 0.57642 53 61 -0.13675 54 57 -0.14062 54 58 -0.12673 54 60 -0.17008 16 Singlet-A 8.9628 138.33 0.0301 0.000 49 57 0.18676 51 57 0.11897 52 58 0.55623 52 59 0.12325 53 58 -0.10105 53 59 -0.18912 54 59 0.12199 17 Singlet-A 8.9799 138.07 0.0017 0.000 53 58 0.16938 53 60 0.14654 54 58 0.31701 54 59 0.32263 54 60 0.46995 18 Singlet-A 9.0295 137.31 0.0079 0.000 51 58 0.11387 52 58 -0.24218 53 58 -0.18530 53 59 -0.21459 53 60 -0.23129 54 58 -0.12824 54 59 0.44837 54 60 -0.12070 19 Singlet-A 9.0473 137.04 0.0113 0.000 50 57 0.10932 50 59 -0.12046 51 58 -0.27447 51 59 -0.14579 51 60 -0.15767 52 57 -0.12563 52 58 -0.15137 52 59 0.13689 52 60 0.41062 53 60 -0.23390 20 Singlet-A 9.0524 136.96 0.0223 0.000 51 58 -0.21151 53 59 0.46113 54 58 -0.13542 54 59 0.35997 54 60 -0.11556 PT5705.900S Fri May 5 12:21:12 2023 -24.65808 -24.65601 -24.64992 -19.16647 -19.14174 -19.13802 -19.13245 -19.13226 -19.12927 -19.11858 -19.11644 -6.87456 -1.21273 -1.16979 -1.16612 -1.06710 -1.03401 -1.02824 -1.02070 -1.01835 -1.01703 -1.00229 -0.99661 -0.60043 -0.58105 -0.56115 -0.54769 -0.54348 -0.54177 -0.53470 -0.53272 -0.52901 -0.52336 -0.51183 -0.50393 -0.44980 -0.43453 -0.43207 -0.42696 -0.42280 -0.41217 -0.40868 -0.40580 -0.39938 -0.39485 -0.38902 -0.38134 -0.37688 -0.37060 -0.34069 -0.33854 -0.33225 -0.32990 -0.32824 -0.31982 -0.31807 -0.00553 0.02299 0.02535 0.02725 0.05781 0.07009 0.07601 0.07855 0.10056 0.10743 0.11716 0.12073 0.12579 0.13333 0.13898 0.14782 0.15525 0.15981 0.16587 0.17067 0.17969 0.18213 0.18684 0.19330 0.19880 0.20333 0.20939 0.21267 0.21843 0.22556 0.22796 0.24079 0.24528 0.24851 0.25226 0.25493 0.26026 0.26123 0.26701 0.26952 0.27263 0.28042 0.28359 0.28679 0.29239 0.29712 0.30199 0.30873 0.31369 0.31847 0.32937 0.33421 0.34399 0.35541 0.37328 0.38114 0.39030 0.40724 0.42431 0.42921 0.43809 0.45600 0.46560 0.47860 0.49286 0.50337 0.50809 0.52281 0.53231 0.54030 0.54371 0.55430 0.55931 0.56496 0.57587 0.58359 0.59300 0.60043 0.60956 0.62001 0.62616 0.65504 0.65913 0.66139 0.69286 0.70327 0.71680 0.77486 0.92077 0.94505 0.95219 0.95879 0.97158 0.97670 0.99172 1.00123 1.00901 1.01883 1.02320 1.02740 1.04577 1.05361 1.06064 1.07149 1.07530 1.08741 1.09194 1.10075 1.11211 1.12345 1.12527 1.13616 1.16405 1.19254 1.23349 1.24806 1.26707 1.27230 1.28300 1.29535 1.30711 1.31483 1.32063 1.33611 1.34295 1.34696 1.35411 1.36404 1.36995 1.38838 1.39897 1.40401 1.40819 1.41185 1.42666 1.44509 1.44597 1.45139 1.46542 1.47187 1.48414 1.49880 1.51129 1.52136 1.52703 1.55087 1.56557 1.58820 1.59554 1.60319 1.62183 1.64018 1.65828 1.66428 1.68951 1.71657 1.72268 1.73005 1.73497 1.77395 1.78109 1.80245 1.82073 1.86051 1.87717 1.96597 2.00660 2.01242 2.03657 2.03891 2.05773 2.06157 2.10878 2.20179 2.20835 2.22330 2.24828 2.25598 2.27833 2.30384 2.32348 2.34528 2.36274 2.38381 2.39921 2.40795 2.46573 2.48730 2.53903 2.56919 2.59427 2.61365 2.67855 2.68996 2.70539 2.71003 2.72998 2.75400 2.77284 2.82056 2.83134 2.85284 2.90672 2.92300 3.07481 3.08386 3.09309 3.09646 3.10574 3.11822 3.12118 3.14140 3.14701 3.15504 3.16631 3.17605 3.19303 3.20704 3.23436 3.29781 3.30078 3.30268 3.31294 3.32312 3.33957 3.35082 3.38738 3.46960 3.60927 3.66978 3.69598 3.71275 3.71984 3.73893 3.75181 3.76925 3.79531 3.79812 3.80188 3.81761 3.83258 3.83726 3.88243 3.90000 3.90497 3.90981 3.91663 3.92527 3.93465 3.95234 3.95633 3.95940 3.96554 4.08465 4.23465 4.24832 4.38162 4.64283 4.65109 4.99687 5.01256 5.01972 5.02742 5.03242 5.04083 5.06162 5.10683 5.36462 5.37987 5.41561 5.42557 5.45668 5.46451 5.49824 5.56133 5.63061 5.64552 5.66366 5.67276 5.69542 5.70797 5.75324 5.75906 6.30496 6.33684 6.36726 6.40060 6.41273 6.44170 6.48089 6.61421 6.64959 14.55361 49.89108 49.90067 49.91158 49.91587 49.93101 49.93337 49.95444 49.98292 66.82330 66.83016 66.84661 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 1.002366 -0.396863 -0.442376 -0.446427 -0.890548 0.593871 0.561633 0.402089 0.320404 -0.760330 0.391227 -0.805433 0.436279 0.365789 0.359345 -0.816557 0.433226 -0.686115 0.376500 -0.751228 0.353160 0.410508 -0.662387 0.309575 0.330102 -0.695052 0.369088 0.338154 -0.00000 -4.9250 1.2150 -6.1258 7.9535 -93.5249 -95.7166 -50.6033 3.7183 13.1010 9.7074 -13.5766 -15.7683 29.3450 3.7183 13.1010 9.7074 -36.0342 -29.8717 -40.8583 -3.0756 26.2788 -63.6149 -7.1213 10.9616 -22.0285 -9.2567 -1747.5766 -1516.4749 -478.0227 -24.9473 169.8489 -7.5840 66.5954 78.5281 102.9040 -554.0062 -362.1230 -227.8831 -4.9106 25.9832 21.0711 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-095 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5592717 RMSD=1.369e-09 PG=C01 [X(B1F3H16O8)] 0 0.7190665937 -1.9225354049 0.1625165534 0 0.4403276274 -3.2788952823 0.3094201119 0 2.1062288856 -1.6772968361 0.1998980867 0 0.2068700251 -1.4604338011 -1.0740909281 0 0.103777747 -1.1789602574 1.3003017687 0 0.5304364359 -0.2764764046 1.5278696398 0 -0.9187734653 -1.0229048207 1.2537123987 0 0.392758903 2.3722559823 -0.7138926621 0 -1.4201846382 -0.7280741651 -1.5928439294 0 -2.3729317278 -0.6122309435 1.2199409093 0 -2.2868255962 0.3225177219 1.5235428529 0 0.9807716997 1.1382545919 1.9116027684 0 1.2008972768 1.6382557732 1.0771661797 0 -2.548499596 -0.5337298363 0.2603886136 0 1.7593069119 1.1788212033 2.481302833 0 1.325088283 2.3932319838 -0.4152798681 0 1.8015606646 1.7204861981 -0.9463961515 0 -2.2416147357 -0.2113488286 -1.5406699996 0 -2.7800247819 -0.4816881226 -2.2950152665 0 -1.4248997798 2.3541948806 -0.9216159975 0 -1.8306517077 3.0330456916 -1.4746594054 0 -1.7660154197 1.4942866037 -1.2502144996 0 2.8301207592 0.4017488999 -1.6473669683 0 2.4899004072 0.1376960441 -2.5116153479 0 2.622878188 -0.3457677746 -1.0635203199 0 -1.7604922383 2.0130483168 1.8470944566 0 -1.7008487121 2.2610053631 0.9016634589 0 -0.8388391205 1.8112413122 2.0880142373 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:.7191,-1.9225,.1625;.4403,-3.2789,.3094;2.1062,-1.6773,.1999;.2069,-1.4604,-1.0741;.1038,-1.179,1.3003;.5304,-.2765,1.5279;-.9188,-1.0229,1.2537;.3928,2.3723,-.7139;-1.4202,-.7281,-1.5928;-2.3729,-.6122,1.2199;-2.2868,.3225,1.5235;.9808,1.1383,1.9116;1.2009,1.6383,1.0772;-2.5485,-.5337,.2604;1.7593,1.1788,2.4813;1.3251,2.3932,-.4153;1.8016,1.7205,-.9464;-2.2416,-.2113,-1.5407;-2.78,-.4817,-2.295;-1.4249,2.3542,-.9216;-1.8307,3.033,-1.4747;-1.766,1.4943,-1.2502;2.8301,.4017,-1.6474;2.4899,.1377,-2.5116;2.6229,-.3458,-1.0635;-1.7605,2.013,1.8471;-1.7008,2.261,.9017;-.8388,1.8112,2.088; 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/ CONF47 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 56 952.4003680472 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) -0.0306737977 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392476 0.000000 1.409169 2.313512 0.000000 1.416009 2.296826 2.297312 0.000000 1.491992 2.346239 2.338597 2.393240 0.000000 2.146924 3.241490 2.491772 2.876917 1.023866 0.000000 2.163923 2.797916 3.269464 2.622437 1.035439 1.653036 0.000000 4.395430 5.743252 4.491088 3.854064 4.092875 3.472785 4.137476 0.000000 3.014038 3.686028 4.068235 1.858161 3.300917 3.707791 2.905378 3.697481 0.000000 3.520724 3.981780 4.715690 3.554913 2.541993 2.938894 1.511413 4.505099 2.972020 0.000000 3.990995 4.677781 5.005020 4.018101 2.831829 2.880239 1.937663 4.048175 3.400982 0.986582 0.000000 3.535000 4.729723 3.481942 4.033171 2.551919 1.533466 2.951559 2.960024 4.639927 3.845767 3.390164 0.000000 3.707827 5.034508 3.547128 3.901009 3.031529 2.078184 3.406750 2.097555 4.427024 4.225793 3.754282 0.997367 0.000000 3.551809 4.058500 4.793527 3.198699 2.921013 3.339541 1.970277 4.247938 2.178379 0.978635 1.548287 4.240023 4.409379 0.000000 4.009649 5.131083 3.671862 4.692180 3.113627 2.130035 3.677865 3.674373 5.508547 4.676997 4.245203 0.965568 1.579399 5.140281 0.000000 4.396244 5.786279 4.190206 4.066348 4.146731 3.396269 4.414798 0.979208 4.320386 5.038066 4.592691 2.666065 1.677143 4.901869 3.170730 0.000000 3.958925 5.331402 3.598853 3.560561 4.041894 3.424267 4.445997 1.569581 4.097925 5.249854 4.976928 3.029991 2.112431 5.045874 3.470491 0.980662 0.000000 3.820293 4.474985 4.907375 2.788008 3.808971 4.135752 3.196421 3.781336 0.971841 2.792655 3.110701 4.911557 4.703721 1.855241 5.840909 4.557600 4.520223 0.000000 4.512111 4.997812 5.615118 3.371964 4.661417 5.061197 4.043592 4.550989 1.550134 3.540859 3.933367 5.870557 5.631475 2.566398 6.795295 5.352618 5.259208 0.965404 0.000000 4.905340 6.060217 5.475362 4.151784 4.444880 4.091913 4.048829 1.829579 3.154513 3.779512 3.293847 3.910613 3.376760 3.316583 4.806301 2.796486 3.288198 2.762656 3.429989 0.000000 5.808545 6.941245 6.363214 4.950082 5.402168 5.053994 4.972552 2.441099 3.785297 4.565411 4.067465 4.791775 4.200898 4.030829 5.654696 3.389741 3.898056 3.270985 3.731976 0.965054 0.000000 4.454898 5.484859 5.211146 3.557200 4.140955 4.015849 3.650167 2.391397 2.275056 3.302640 3.055817 4.203414 3.773592 2.647084 5.143116 3.325679 3.587627 1.794367 2.454445 0.981723 1.556385 0.000000 3.624159 4.804921 2.873820 3.267692 4.315129 3.978777 4.949758 3.270322 4.398246 6.026721 6.020306 4.077842 3.406817 5.783097 4.335481 2.783732 1.813385 5.109772 5.716086 4.737506 5.355030 4.740869 0.000000 3.812006 4.881812 3.285378 3.135717 4.685923 4.508711 5.209966 3.552896 4.108828 6.175276 6.255699 4.779482 4.097873 5.789671 5.152372 3.292241 2.330010 4.842706 5.310618 4.771439 5.303348 4.641583 0.965608 0.000000 2.759323 3.905346 1.906862 2.660768 3.553552 3.331428 4.286185 3.533175 4.095449 5.499392 5.589695 3.708125 3.246678 5.341462 3.954225 3.099451 2.226586 4.889686 5.543141 4.867694 5.605296 4.762672 0.970880 1.532449 0.000000 4.947205 5.934030 5.593160 4.946607 3.736764 3.254563 3.205870 3.365141 4.411659 2.767760 1.799891 2.878186 3.082708 3.102365 3.672484 3.844956 4.536232 4.081222 4.941683 2.809762 3.475538 3.140456 5.990098 6.370332 5.766249 0.000000 4.889207 5.968743 5.522367 4.625160 3.904991 3.436507 3.394060 2.646808 3.903324 2.967909 2.118452 3.077602 2.973003 2.990032 3.954625 3.302744 3.996793 3.517095 4.348074 1.846397 2.501960 2.285319 5.521239 5.807004 5.417733 0.979224 0.000000 4.480591 5.541584 4.940476 4.668648 3.232696 2.558758 2.955475 3.111632 4.509413 2.996700 2.152113 1.948080 2.283038 3.429584 2.702775 3.359729 4.023381 4.384746 5.313819 3.113863 3.894758 3.479064 5.422270 5.919278 5.154449 0.973762 1.533876 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:1.8924,-.6607,.1415;2.7693,-1.7424,.1302;2.543,.5225,.5446;1.3549,-.4675,-1.1543;.807,-.9316,1.1287;.3346,-.1078,1.5115;.0654,-1.5912,.8336;-1.5767,1.9544,-.5268;-.1551,-1.1131,-2.0237;-1.1408,-2.4203,.4568;-1.8549,-1.85,.8284;-.5423,1.0133,2.0821;-.7071,1.6843,1.3628;-1.2027,-2.277,-.5093;-.1621,1.4879,2.8321;-1.057,2.5962,-.0006;-.1795,2.6635,-.4331;-1.0676,-1.4224,-2.1505;-1.1005,-1.8152,-3.0318;-2.6493,.6289,-1.1899;-3.3678,.8744,-1.7856;-2.1468,-.0806,-1.6459;1.5605,2.7859,-.9287;1.656,2.5716,-1.8654;1.9551,2.0308,-.4631;-2.8949,-.4873,1.377;-2.9477,-.0662,.4945;-2.2007,.0225,1.8313; 0.6170147 0.4810307 0.4020062 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= 4.89D-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= 684 678 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565473342561 -936.602851024969 -0.037377682408 -936.603021376339 -0.000170351370 -936.603179930001 -0.000158553662 -936.603189709008 -0.000009779007 -936.603190559051 -0.000000850043 -936.603190589153 -0.000000030102 -936.603190599068 -0.000000009915 -936.603190599108 -0.000000000040 -936.603190599156 -0.000000000048 -936.603190599 10 9.333940429700e+02 -4.124481738883e+03 1.302103311432e+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. PT2716.700S Fri May 5 12:26:52 2023 -24.65591 -24.65391 -24.64795 -19.16432 -19.14138 -19.13747 -19.13228 -19.13192 -19.12890 -19.11857 -19.11630 -6.86389 -1.20869 -1.16649 -1.16284 -1.06477 -1.03303 -1.02717 -1.01948 -1.01738 -1.01586 -1.00118 -0.99552 -0.59687 -0.57876 -0.55929 -0.54649 -0.54219 -0.54015 -0.53279 -0.53155 -0.52748 -0.52221 -0.50888 -0.50108 -0.44921 -0.43341 -0.43118 -0.42653 -0.42177 -0.41162 -0.40860 -0.40529 -0.39871 -0.39452 -0.38870 -0.38048 -0.37680 -0.37013 -0.34068 -0.33862 -0.33219 -0.33013 -0.32840 -0.32003 -0.31837 -0.00598 0.02221 0.02480 0.02646 0.05597 0.06831 0.07414 0.07648 0.09887 0.10551 0.11578 0.11863 0.12405 0.13071 0.13694 0.14582 0.15080 0.15711 0.16390 0.16825 0.17599 0.17929 0.18370 0.18768 0.19381 0.19997 0.20577 0.20927 0.21260 0.21889 0.22378 0.23063 0.23894 0.24168 0.24654 0.24892 0.25210 0.25773 0.26158 0.26481 0.26997 0.27237 0.27604 0.27894 0.28501 0.28917 0.29169 0.30163 0.30512 0.30737 0.31782 0.32266 0.33233 0.34506 0.36243 0.36972 0.37891 0.39257 0.40243 0.40325 0.41176 0.42113 0.42738 0.45510 0.45939 0.46522 0.47930 0.48513 0.48934 0.50079 0.50133 0.51136 0.51982 0.52160 0.52796 0.53505 0.54096 0.54900 0.55652 0.56742 0.57199 0.57935 0.58425 0.59813 0.60058 0.60707 0.62453 0.62714 0.63954 0.64854 0.65397 0.66597 0.67785 0.68955 0.69185 0.70336 0.71252 0.72435 0.73249 0.74463 0.75495 0.76956 0.77602 0.77976 0.78981 0.81127 0.81508 0.82006 0.84333 0.85647 0.86661 0.87782 0.88413 0.89250 0.89425 0.90130 0.91051 0.91823 0.92286 0.92763 0.94202 0.94560 0.94889 0.95358 0.97128 0.98641 0.99176 1.00064 1.00573 1.00747 1.01567 1.02440 1.03026 1.03759 1.04303 1.05494 1.05677 1.06133 1.07490 1.08208 1.08855 1.09568 1.10595 1.11078 1.11370 1.12500 1.13825 1.14576 1.15619 1.15924 1.16725 1.17443 1.17903 1.19153 1.19856 1.20897 1.22698 1.23153 1.24083 1.25451 1.25893 1.26896 1.27828 1.28381 1.29265 1.29744 1.30755 1.31085 1.31933 1.33223 1.34192 1.34783 1.35111 1.35814 1.36509 1.37681 1.38227 1.38836 1.39667 1.40005 1.41024 1.41621 1.42246 1.42861 1.44061 1.46099 1.47589 1.47962 1.48799 1.50764 1.50989 1.51698 1.52932 1.53646 1.54924 1.56055 1.56447 1.57114 1.59297 1.59904 1.60865 1.62364 1.63297 1.64593 1.66707 1.67345 1.67814 1.70053 1.71428 1.72042 1.74289 1.75729 1.77075 1.79446 1.81325 1.83732 1.84747 1.85706 1.88808 1.90568 1.91704 1.93298 1.96891 1.97627 2.02280 2.03751 2.04923 2.06981 2.08642 2.08958 2.13059 2.14653 2.16111 2.18443 2.20747 2.23170 2.24546 2.26201 2.27976 2.30316 2.33167 2.34763 2.37992 2.39334 2.42848 2.54877 2.57769 2.62620 2.63355 2.69166 2.73053 2.73605 2.74190 2.75355 2.77786 2.78242 2.79045 2.80659 2.83008 2.84203 2.86140 2.87874 2.91843 2.94294 2.96632 2.97821 3.02598 3.06897 3.12188 3.15046 3.15204 3.16795 3.17870 3.19790 3.21723 3.24769 3.25096 3.26345 3.28520 3.30540 3.32405 3.34016 3.35224 3.36206 3.37050 3.37847 3.39787 3.40390 3.41926 3.42617 3.43462 3.43921 3.44432 3.46139 3.47450 3.48170 3.49840 3.50199 3.50899 3.51670 3.53528 3.53738 3.54984 3.55878 3.57258 3.59656 3.62074 3.63677 3.65665 3.69519 3.74060 3.77102 3.83967 3.85542 3.87390 3.90873 3.92677 3.97706 4.01580 4.03241 4.04635 4.04694 4.08161 4.09991 4.13659 4.15084 4.16093 4.18451 4.18860 4.20511 4.22026 4.24432 4.26186 4.26761 4.27830 4.28786 4.36038 4.36610 4.36985 4.37507 4.38160 4.41267 4.43733 4.62392 4.63131 4.63843 4.64536 4.65217 4.66261 4.67110 4.67673 4.70882 4.71469 4.71970 4.73340 4.74503 4.76309 4.77817 4.78729 4.79791 4.79973 4.82699 4.84889 4.86245 4.87210 4.88272 4.89357 4.90372 4.91295 4.94580 4.95202 4.97621 4.99971 5.02338 5.03032 5.04539 5.06753 5.07301 5.08476 5.10390 5.15158 5.15968 5.16877 5.18241 5.19032 5.19858 5.21200 5.22906 5.23645 5.25169 5.27245 5.28155 5.28258 5.30496 5.30781 5.31872 5.32425 5.33967 5.34833 5.35709 5.36676 5.37980 5.39483 5.40150 5.41434 5.42193 5.42815 5.44053 5.45423 5.46144 5.46466 5.47279 5.48687 5.49439 5.52292 5.54016 5.57440 5.58037 5.58624 5.59933 5.61307 5.62034 5.62520 5.62904 5.66000 5.66264 5.69171 5.71492 5.72555 5.73328 5.74954 5.75267 5.75836 5.78287 5.80312 5.81427 5.82299 5.87451 5.88794 5.90639 5.92609 5.97424 6.08850 6.37864 6.44861 6.47031 6.49868 6.55215 6.58611 6.64041 6.64553 6.64648 6.66532 6.70308 6.71139 6.74179 6.74522 6.76391 6.78317 6.85757 6.90457 6.91504 6.93752 6.94585 6.95998 6.96522 6.96546 6.99300 7.00951 7.01895 7.03099 7.04207 7.05392 7.07063 7.08390 7.09239 7.12464 7.15497 7.16157 7.18640 7.22213 7.35291 7.37787 7.39469 7.43862 7.45092 7.64838 8.02955 8.05721 14.36534 14.37302 14.38041 14.38711 14.38940 14.39341 14.40811 14.41201 14.41867 14.42202 14.42444 14.43499 14.44300 14.44661 14.45243 14.45332 14.46805 14.47021 14.48363 14.48554 14.49840 14.50947 14.51655 14.58599 14.66473 14.66698 14.67981 14.68266 14.70277 14.70840 14.71852 14.76396 14.95251 15.03819 15.05945 15.06214 15.06922 15.07683 15.08421 15.09200 15.99345 19.32955 19.34520 19.35581 19.36143 19.37767 19.37941 19.39608 19.42268 19.43820 19.46853 19.50399 19.55033 19.57195 19.60125 19.65316 50.01088 50.01760 50.04497 50.05620 50.06887 50.07466 50.10488 50.12676 66.97713 67.05825 67.07704 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 1.197054 -0.434070 -0.399544 -0.501555 -1.165561 0.674451 0.688819 0.447713 0.369020 -0.837017 0.425317 -0.810209 0.501395 0.363418 0.319127 -0.922084 0.473948 -0.675007 0.328047 -0.749362 0.317327 0.441576 -0.677417 0.287434 0.356103 -0.760914 0.407145 0.334845 -0.00000 -5.0219 1.1959 -5.8194 7.7791 -92.4500 -93.9988 -50.4756 3.8491 12.7543 9.4651 -13.4752 -15.0240 28.4992 3.8491 12.7543 9.4651 -37.6169 -27.7489 -39.1958 -3.4877 25.6448 -61.5767 -7.5197 10.2670 -21.0277 -8.9124 -1731.7634 -1489.1538 -478.1246 -23.8692 165.2478 -5.3883 64.1348 76.4005 101.8148 -548.5040 -359.1085 -227.5878 -5.9703 24.8424 21.9967 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-095 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF47water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6031906 RMSD=2.053e-09 Dipole=-1.4347802,1.7008077,-2.1013126 Quadrupole=-0.4133194,-13.4897341,13.9030535,-0.7686709,17.1957879,-0.8166737 PG=C01 [X(B1F3H16O8)] 0 0.7190665937 -1.9225354049 0.1625165534 0 0.4403276274 -3.2788952823 0.3094201119 0 2.1062288856 -1.6772968361 0.1998980867 0 0.2068700251 -1.4604338011 -1.0740909281 0 0.103777747 -1.1789602574 1.3003017687 0 0.5304364359 -0.2764764046 1.5278696398 0 -0.9187734653 -1.0229048207 1.2537123987 0 0.392758903 2.3722559823 -0.7138926621 0 -1.4201846382 -0.7280741651 -1.5928439294 0 -2.3729317278 -0.6122309435 1.2199409093 0 -2.2868255962 0.3225177219 1.5235428529 0 0.9807716997 1.1382545919 1.9116027684 0 1.2008972768 1.6382557732 1.0771661797 0 -2.548499596 -0.5337298363 0.2603886136 0 1.7593069119 1.1788212033 2.481302833 0 1.325088283 2.3932319838 -0.4152798681 0 1.8015606646 1.7204861981 -0.9463961515 0 -2.2416147357 -0.2113488286 -1.5406699996 0 -2.7800247819 -0.4816881226 -2.2950152665 0 -1.4248997798 2.3541948806 -0.9216159975 0 -1.8306517077 3.0330456916 -1.4746594054 0 -1.7660154197 1.4942866037 -1.2502144996 0 2.8301207592 0.4017488999 -1.6473669683 0 2.4899004072 0.1376960441 -2.5116153479 0 2.622878188 -0.3457677746 -1.0635203199 0 -1.7604922383 2.0130483168 1.8470944566 0 -1.7008487121 2.2610053631 0.9016634589 0 -0.8388391205 1.8112413122 2.0880142373