Gaussian 09 GINC-KIMIK2065 CBGUSER 000299187 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 400.1811999999997 0 1 AuxInfo=1/0/N:20,18,13,14,15,16,23,24,21,22,12,17,7,8,9,10,25,19,6,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(22,23)/CRV:1.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:48BrSOO1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19451.inp" -scrdir="/scratch/" chk=000299187.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299187 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 3 4 5 19 11 7 8 12 9 13 10 14 11 15 11 16 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 18 20 40 41 42 21 22 43 44 23 45 24 46 25 47 25 48 1.9107 1.7012 1.4392 1.4392 1.727 1.3925 1.4116 1.4116 1.5085 1.4085 1.4976 1.4085 1.4976 1.407 1.4921 1.407 1.4921 1.5102 1.1133 1.1133 1.0984 1.1009 1.1013 1.1009 1.0984 1.1013 1.0986 1.1073 1.0992 1.1073 1.0986 1.0992 1.5011 1.334 1.0981 1.0975 1.0977 1.3987 1.3987 1.0809 1.0775 1.3986 1.0969 1.3986 1.0969 1.3972 1.0916 1.3972 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 3 3 4 4 5 2 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 3 3 9 6 6 6 17 17 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 12 12 18 17 17 17 40 40 41 2 2 21 17 17 43 19 19 23 19 19 24 21 21 25 22 22 25 1 1 23 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 19 5 19 19 11 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 20 20 40 41 42 41 42 42 21 22 22 43 44 44 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 107.5148 107.5201 96.9594 120.9646 110.5316 110.5306 118.6924 120.8427 119.5424 119.6148 120.0113 119.6097 120.3717 120.0052 119.6293 120.3582 117.8906 122.9931 119.1153 117.8968 122.9923 119.1099 118.2365 118.2343 123.3323 114.4944 109.9855 109.8645 108.8999 109.0761 103.9907 111.6088 112.637 110.4145 107.1255 107.7105 107.0959 112.6368 111.6067 110.4312 107.1162 107.0872 107.7133 111.1119 110.4917 112.8141 107.198 107.7314 107.2456 110.4878 111.1112 112.8136 107.2016 107.2501 107.7287 113.7175 124.2111 122.0713 112.2394 111.527 111.3869 106.9421 106.9319 107.5306 119.7939 119.7947 120.4114 123.5034 123.7708 112.7257 120.0674 120.3205 119.6105 120.0672 120.3212 119.6101 118.859 120.1386 121.0024 118.8591 120.1382 121.0027 119.132 119.1323 121.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 4 5 19 3 3 4 4 5 5 2 2 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 6 9 9 9 6 6 14 14 6 6 6 10 10 10 7 7 15 15 7 7 7 11 11 11 8 8 16 16 8 8 8 11 11 11 6 6 26 26 27 27 12 12 12 20 20 20 12 12 18 18 2 2 22 22 2 2 21 21 19 19 45 45 19 19 46 46 21 21 47 47 22 22 48 48 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 19 19 19 19 19 19 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 11 11 11 21 22 21 22 21 22 9 10 9 13 9 13 10 14 10 14 17 26 27 17 26 27 11 15 11 15 28 29 30 28 29 30 11 16 11 16 31 32 33 31 32 33 3 10 3 10 34 35 36 34 35 36 3 9 3 9 37 38 39 37 38 39 18 20 18 20 18 20 40 41 42 40 41 42 43 44 43 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 1 24 1 24 1 23 1 23 65.9276 -65.7847 -179.9288 89.9925 -89.9341 -158.3247 21.7486 -21.6957 158.3776 -92.4642 92.4629 -1.6681 177.3539 178.2081 -2.7698 1.6758 -177.3443 -178.2004 2.7795 89.4983 -147.5141 -33.6274 -90.6239 32.3637 146.2504 0.9095 -179.4541 -178.105 1.5313 57.1834 177.7372 -62.589 -123.7981 -3.2444 116.4295 -0.9245 179.4482 178.0883 -1.5389 -177.7539 -57.2139 62.5718 3.2295 123.7695 -116.4447 -174.9932 -0.1895 5.3559 -179.8405 130.9799 -110.1612 9.876 -49.388 69.4709 -170.4919 175.0009 0.1971 -5.357 179.8392 110.0993 -131.0402 -9.9406 -69.5236 49.3369 170.4365 -177.9162 2.1809 58.5124 -121.3906 -54.3668 125.7303 -178.4169 -58.4352 61.7124 1.4884 121.4701 -118.3824 -0.1865 179.893 179.9184 -0.0022 -179.815 0.6442 0.1112 -179.4296 179.8147 -0.6445 -0.1115 179.4293 0.0365 -179.9715 179.5806 -0.4274 -0.0359 179.9721 -179.58 0.428 179.91 -0.1881 -0.0819 179.8199 -179.9103 0.1879 0.0816 -179.8202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 249 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19900 NPrTT= 98924 LenC2= 16783 LenP2D= 50984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 1.66D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Using GEDIIS/GDIIS optimizer. local minimum Step number 59 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00221 0.00370 0.00407 0.00591 0.00726 0.00803 0.00976 0.01035 0.01378 0.01487 0.01522 0.01602 0.01691 0.01760 0.01923 0.01997 0.02072 0.02104 0.02111 0.02115 0.02115 0.02123 0.02126 0.02139 0.02221 0.02353 0.02475 0.02765 0.02980 0.03342 0.04534 0.04770 0.06014 0.06449 0.07095 0.07106 0.07149 0.07200 0.07239 0.07253 0.07279 0.07342 0.07393 0.07578 0.10089 0.10631 0.12692 0.13882 0.14427 0.15168 0.15387 0.15776 0.15918 0.15975 0.15989 0.16000 0.16002 0.16004 0.16007 0.16016 0.16034 0.16043 0.16053 0.16062 0.16108 0.16120 0.16139 0.16182 0.16342 0.16449 0.17785 0.18184 0.19139 0.22003 0.22100 0.22799 0.23196 0.23458 0.24399 0.24587 0.24901 0.25019 0.25041 0.25118 0.25454 0.25759 0.26238 0.27828 0.31234 0.31465 0.31664 0.32123 0.32382 0.32480 0.32570 0.32843 0.32911 0.33145 0.33175 0.33380 0.33462 0.33499 0.33577 0.33722 0.33778 0.33828 0.33865 0.33909 0.33917 0.33941 0.33963 0.34030 0.34150 0.34231 0.34442 0.34640 0.34640 0.35184 0.36038 0.36588 0.38123 0.40010 0.41592 0.41904 0.42044 0.44311 0.45049 0.45695 0.45824 0.45922 0.46265 0.47179 0.48237 0.52350 0.56108 0.58621 1.00567 RFO step: Lambda=-2.79635471D-08. 1 2 0.00093086 0.00000044 0.00000025 0.00000006 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.70134 4.08718 3.09346 3.09689 3.55741 2.56776 2.71144 2.70705 2.87288 2.67227 2.87532 2.67469 2.87625 2.73161 2.86291 2.73056 2.86209 2.90344 2.09434 2.09389 2.09417 2.07925 2.08677 2.08016 2.09456 2.08546 2.07825 2.09187 2.08887 2.09276 2.07957 2.08728 2.87034 2.56781 2.08439 2.09415 2.09416 2.65423 2.65428 2.07010 2.07150 2.66976 2.06865 2.67116 2.06793 2.66897 2.06584 2.66862 2.06597 1.96131 1.87555 1.72878 2.10734 1.86847 1.88298 1.99685 2.11616 2.08149 2.08553 2.09256 2.09007 2.10051 2.09045 2.09349 2.09921 2.07149 2.13788 2.07381 2.07373 2.13277 2.07652 2.08077 2.08111 2.12061 2.03091 1.91788 1.91646 1.87659 1.87637 1.83507 1.94696 1.94797 1.93986 1.87156 1.87605 1.87777 1.94659 1.94882 1.94023 1.87212 1.87400 1.87833 1.92945 1.94102 1.94714 1.87424 1.89730 1.87205 1.93446 1.92170 1.94927 1.88446 1.87834 1.89365 1.99460 2.15292 2.13566 1.94883 1.93884 1.93880 1.88686 1.88661 1.86054 2.06517 2.06341 2.15460 2.12993 2.11356 2.03970 2.06368 2.10347 2.11568 2.06290 2.10556 2.11452 2.07726 2.09976 2.10616 2.07752 2.09939 2.10628 2.07564 2.07716 2.13037 1.76966 -0.58918 -2.54561 1.56856 -1.57436 -2.67474 0.46552 -0.38199 2.75827 -1.60010 1.58119 -0.02776 3.10296 3.11194 -0.04053 0.03680 -3.09643 -3.10290 0.04705 1.56602 -2.58000 -0.56969 -1.57743 0.55973 2.57005 -0.01504 3.13068 3.13749 0.00003 1.31564 -2.87423 -0.77787 -1.83687 0.25644 2.35280 -0.00256 3.11947 3.13065 -0.03051 2.79585 -1.39297 0.70495 -0.33734 1.75702 -2.42824 -3.05136 0.04961 0.08626 -3.09596 3.01864 -1.18419 0.90515 -0.11882 1.96154 -2.23231 3.06019 -0.04077 -0.06248 3.11975 1.28422 -2.91507 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0.00005 0.00002 -0.00006 0.00005 0.00001 -0.00004 0.00001 0.00004 -0.00002 0.00002 0.00000 0.00004 0.00003 -0.00008 0.00003 0.00001 -0.00003 -0.00006 -0.00010 0.00001 0.00018 -0.00008 0.00004 0.00007 -0.00003 0.00004 -0.00001 -0.00008 0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00019 -0.00015 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00005 -0.00008 0.00002 -0.00006 0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00009 -0.00006 -0.00003 0.00024 0.00030 0.00024 -0.00095 -0.00075 -0.00074 -0.00053 -0.00076 -0.00055 -0.00018 -0.00028 0.00015 0.00016 0.00031 0.00031 -0.00005 0.00009 -0.00021 -0.00007 -0.00017 -0.00026 -0.00021 -0.00002 -0.00011 -0.00006 -0.00008 -0.00023 -0.00008 -0.00023 -0.00002 -0.00008 -0.00005 -0.00002 -0.00007 -0.00004 -0.00012 -0.00008 -0.00025 -0.00021 0.00072 0.00080 0.00073 0.00086 0.00094 0.00087 -0.00021 -0.00010 -0.00006 0.00005 -0.00021 -0.00008 -0.00008 -0.00036 -0.00023 -0.00023 0.00030 0.00019 0.00026 0.00015 -0.00015 -0.00013 -0.00013 -0.00011 -0.00009 -0.00009 0.00014 0.00006 0.00016 0.00009 0.00016 0.00008 0.00026 0.00028 0.00026 0.00033 0.00035 0.00033 -0.00003 0.00005 -0.00011 -0.00003 0.00029 0.00028 0.00007 0.00006 -0.00028 -0.00026 -0.00006 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00013 -0.00007 -0.00013 -0.00007 0.00015 0.00009 0.00012 0.00006 3.70135 4.08797 3.09344 3.09681 3.55754 2.56759 2.71147 2.70709 2.87287 2.67228 2.87534 2.67464 2.87627 2.73175 2.86298 2.73062 2.86209 2.90347 2.09433 2.09389 2.09418 2.07925 2.08677 2.08015 2.09455 2.08549 2.07825 2.09183 2.08888 2.09278 2.07957 2.08731 2.87037 2.56781 2.08439 2.09416 2.09418 2.65422 2.65432 2.07010 2.07152 2.66976 2.06866 2.67113 2.06795 2.66898 2.06585 2.66865 2.06597 1.96150 1.87531 1.72887 2.10733 1.86838 1.88307 1.99673 2.11620 2.08150 2.08548 2.09252 2.09010 2.10051 2.09046 2.09343 2.09927 2.07152 2.13793 2.07372 2.07376 2.13287 2.07639 2.08064 2.08129 2.12055 2.03085 1.91794 1.91648 1.87652 1.87642 1.83508 1.94692 1.94797 1.93990 1.87154 1.87607 1.87777 1.94663 1.94885 1.94016 1.87215 1.87401 1.87830 1.92939 1.94092 1.94716 1.87443 1.89722 1.87210 1.93453 1.92167 1.94931 1.88446 1.87826 1.89365 1.99462 2.15289 2.13566 1.94881 1.93884 1.93881 1.88688 1.88662 1.86052 2.06536 2.06326 2.15456 2.12993 2.11355 2.03970 2.06370 2.10352 2.11560 2.06292 2.10550 2.11455 2.07727 2.09977 2.10614 2.07753 2.09937 2.10629 2.07573 2.07710 2.13034 1.76990 -0.58889 -2.54537 1.56761 -1.57511 -2.67548 0.46499 -0.38275 2.75772 -1.60028 1.58091 -0.02761 3.10311 3.11224 -0.04021 0.03675 -3.09635 -3.10310 0.04699 1.56585 -2.58026 -0.56990 -1.57744 0.55963 2.56999 -0.01511 3.13046 3.13741 -0.00020 1.31561 -2.87431 -0.77791 -1.83689 0.25637 2.35276 -0.00268 3.11939 3.13039 -0.03072 2.79657 -1.39217 0.70568 -0.33648 1.75796 -2.42738 -3.05156 0.04951 0.08620 -3.09591 3.01843 -1.18427 0.90507 -0.11918 1.96131 -2.23254 3.06049 -0.04057 -0.06223 3.11990 1.28407 -2.91520 -0.81020 -1.87707 0.20684 2.31185 -3.11204 0.03346 1.01254 -2.12515 -0.95543 2.19007 -3.12961 -1.02177 1.04610 0.00813 2.11597 -2.09936 -0.00373 3.13826 -3.14111 0.00087 3.13886 0.02577 -0.00155 -3.11464 3.14147 -0.02171 -0.00131 3.11870 0.00787 -3.13197 3.12075 -0.01909 -0.00223 3.13781 -3.12213 0.01791 3.13617 -0.01175 -0.00718 3.12809 -3.13906 0.00886 0.00409 -3.13117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000008 0.005300 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.229299e-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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 2 3 6 6 6 7 7 8 8 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 3 4 5 19 11 7 8 12 9 13 10 14 11 15 11 16 17 26 27 28 29 30 31 32 33 34 35 36 37 38 39 18 20 40 41 42 21 22 43 44 23 45 24 46 25 47 25 48 1.9587 2.1628 1.637 1.6388 1.8825 1.3588 1.4348 1.4325 1.5203 1.4141 1.5216 1.4154 1.522 1.4455 1.515 1.445 1.5146 1.5364 1.1083 1.108 1.1082 1.1003 1.1043 1.1008 1.1084 1.1036 1.0998 1.107 1.1054 1.1074 1.1005 1.1045 1.5189 1.3588 1.103 1.1082 1.1082 1.4046 1.4046 1.0954 1.0962 1.4128 1.0947 1.4135 1.0943 1.4124 1.0932 1.4122 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 3 3 3 4 4 5 2 7 7 8 6 6 9 6 6 10 7 7 11 8 8 11 3 3 9 6 6 6 17 17 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 10 10 10 37 37 38 12 12 18 17 17 17 40 40 41 2 2 21 17 17 43 19 19 23 19 19 24 21 21 25 22 22 25 1 1 23 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 19 5 19 19 11 8 12 12 9 13 13 10 14 14 11 15 15 11 16 16 9 10 10 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 18 20 20 40 41 42 41 42 42 21 22 22 43 44 44 23 45 45 24 46 46 25 47 47 25 48 48 23 24 24 112.3746 107.461 99.0519 120.7419 107.0556 107.8869 114.4113 121.2473 119.2608 119.4918 119.8948 119.7521 120.3502 119.7742 119.9481 120.2759 118.6875 122.4915 118.8206 118.8158 122.199 118.976 119.2191 119.2386 121.502 116.3625 109.8866 109.8053 107.5205 107.5082 105.1419 111.5527 111.6103 111.1456 107.2325 107.49 107.5882 111.5316 111.6594 111.1672 107.2647 107.372 107.6206 110.5493 111.212 111.5631 107.3861 108.7072 107.2606 110.8363 110.1055 111.6847 107.9717 107.6212 108.4982 114.2823 123.3531 122.3642 111.6595 111.0876 111.0852 108.1089 108.0949 106.6009 118.3257 118.2249 123.4494 122.0358 121.0981 116.866 118.24 120.5198 121.2195 118.1954 120.64 121.1528 119.018 120.3076 120.6743 119.0331 120.2861 120.6807 118.9255 119.0123 122.0613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 4 5 19 3 3 4 4 5 5 2 2 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 6 9 9 9 6 6 14 14 6 6 6 10 10 10 7 7 15 15 7 7 7 11 11 11 8 8 16 16 8 8 8 11 11 11 6 6 26 26 27 27 12 12 12 20 20 20 12 12 18 18 2 2 22 22 2 2 21 21 19 19 45 45 19 19 46 46 21 21 47 47 22 22 48 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 19 19 19 19 19 19 11 11 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 11 11 11 11 15 15 15 15 15 15 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 11 11 11 21 22 21 22 21 22 9 10 9 13 9 13 10 14 10 14 17 26 27 17 26 27 11 15 11 15 28 29 30 28 29 30 11 16 11 16 31 32 33 31 32 33 3 10 3 10 34 35 36 34 35 36 3 9 3 9 37 38 39 37 38 39 18 20 18 20 18 20 40 41 42 40 41 42 43 44 43 44 23 45 23 45 24 46 24 46 25 47 25 47 25 48 25 48 1 24 1 24 1 23 1 101.3941 -33.7576 -145.8529 89.8718 -90.2043 -153.2516 26.6722 -21.8863 158.0375 -91.6788 90.5957 -1.5907 177.7864 178.3009 -2.3219 2.1086 -177.4125 -177.7829 2.696 89.7266 -147.8234 -32.6406 -90.3798 32.0702 147.253 -0.8616 179.3749 179.765 0.0016 75.3806 -164.6812 -44.5685 -105.2451 14.6931 134.8058 -0.1467 178.7326 179.3728 -1.7479 160.1904 -79.8112 40.3906 -19.3283 100.6701 -139.1281 -174.8299 2.8423 4.9424 -177.3854 172.9551 -67.849 51.8611 -6.808 112.3879 -127.902 175.3361 -2.3357 -3.5799 178.7484 73.5807 -167.021 -46.4135 -107.5418 11.8566 132.4641 -178.3143 1.9135 58.0051 -121.7672 -54.7511 125.4767 -179.3282 -58.5589 59.922 0.4466 121.2158 -120.3033 -0.2118 179.8058 -179.966 0.0516 179.8262 1.4606 -0.0933 -178.4589 180.0085 -1.2287 -0.0719 178.6909 0.4517 -179.4484 178.8053 -1.0947 -0.1263 179.7832 -178.8824 1.0271 179.6965 -0.6695 -0.4038 179.2302 -179.8634 0.5029 0.2274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.1811999999997 AuxInfo=1/0/N:20,18,13,14,15,16,23,24,21,22,12,17,7,8,9,10,25,19,6,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)(22,23)/CRV:1.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:48BrSOO1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.411483 0.000000 6.825573 1.701186 0.000000 7.047494 1.439153 2.537483 0.000000 7.047464 1.439167 2.537578 2.504724 0.000000 10.942215 5.263070 4.162158 5.403116 5.401107 0.000000 10.329432 4.749124 3.677212 4.612119 5.234818 1.411610 0.000000 10.327561 4.749101 3.677264 5.236834 4.610490 1.411572 2.455262 0.000000 8.952022 3.491138 2.402672 3.396002 4.210269 2.442428 1.408502 2.840021 0.000000 8.949779 3.491098 2.402646 4.211888 3.394947 2.442330 2.839881 1.408514 2.476895 0.000000 8.208081 2.666074 1.392548 3.140736 3.139629 2.772877 2.411980 2.412070 1.407011 1.407012 0.000000 12.432748 6.740675 5.669385 6.803076 6.801268 1.508511 2.523520 2.524416 3.819520 3.820073 4.281190 0.000000 11.304923 5.881062 4.923928 5.447175 6.499152 2.514823 1.497565 3.818835 2.521816 4.336905 3.794971 2.896047 0.000000 11.301070 5.880690 4.923758 6.501079 5.445284 2.515044 3.819012 1.497570 4.337050 2.521661 3.794927 2.898116 5.026539 0.000000 8.455552 3.566616 2.795380 3.046104 4.666546 3.832363 2.549288 4.330884 1.492055 3.819880 2.499770 5.072426 2.978634 5.827991 0.000000 8.450634 3.566403 2.795220 4.667799 3.046021 3.832287 4.330749 2.549295 3.819839 1.492064 2.499710 5.073338 5.827858 2.978334 4.992170 0.000000 13.311444 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2.157837 2.670967 3.379018 4.044133 4.547079 4.768523 1.113266 2.530913 3.895979 5.088417 5.882316 2.149208 2.729593 8.640152 3.250442 9.412262 9.185486 10.600198 10.398248 11.031691 1.754469 0.000000 11.914506 6.749265 5.613103 6.421644 7.363455 2.819239 2.158853 4.172501 3.276312 4.857474 4.462529 2.800833 1.098375 5.225845 3.763552 6.331342 3.614503 4.360275 7.966774 4.245109 8.951305 8.217845 10.048203 9.397041 10.230025 3.654684 2.053072 0.000000 10.913741 5.794041 4.935542 5.175121 6.617069 3.447949 2.173401 4.627089 2.641695 4.879701 4.042169 3.989970 1.100862 5.947578 2.493079 6.335799 4.548809 5.541035 6.967756 4.692825 8.122358 7.034610 9.189936 8.238778 9.221564 4.976687 3.582494 1.769304 0.000000 12.047171 6.313350 5.573166 5.767588 6.793650 2.838558 2.146219 4.155477 3.222861 4.812494 4.401929 2.900520 1.101341 5.209243 3.697699 6.278370 2.993321 3.929128 7.755692 3.109642 8.815785 8.075910 10.024713 9.377022 10.255631 3.999406 2.642911 1.776336 1.771351 0.000000 10.908178 5.793292 4.935119 6.618495 5.173312 3.448088 4.627116 2.173408 4.879655 2.641427 4.041929 3.991998 5.947486 1.100868 6.335725 2.492590 4.571257 5.621343 6.964967 4.669137 7.030160 8.119919 8.233478 9.186445 9.216808 3.575432 4.969545 6.198650 6.796174 6.179544 0.000000 11.910521 6.748885 5.612885 7.365294 6.419865 2.819722 4.172963 2.158847 4.857810 3.276026 4.462500 2.803467 5.226154 1.098395 6.331694 3.762930 3.636569 4.438576 7.964942 4.225601 8.214589 8.949943 9.393144 10.046019 10.226697 2.049718 3.644409 5.193359 6.198972 5.471868 1.769219 0.000000 12.043678 6.313289 5.573277 6.796276 5.765551 2.838993 4.155921 2.146438 4.812892 3.223017 4.402167 2.902764 5.209495 1.101348 6.278747 3.697701 3.019337 4.014771 7.754203 3.082811 8.072511 8.815252 9.373114 10.023343 10.252744 2.627001 3.998396 5.471699 6.179916 5.157539 1.771263 1.776390 0.000000 7.606393 3.526713 2.602626 3.233231 4.778745 4.502080 3.328911 4.818709 2.148025 4.105916 2.745607 5.796434 3.844024 6.294835 1.098611 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5.482915 5.457533 6.527635 6.495798 5.798806 6.545713 6.925303 6.727510 6.612471 3.091770 4.547616 4.078814 5.396201 5.252020 6.228978 0.000000 7.600346 3.525609 2.601793 4.778421 3.233315 4.502169 4.818500 3.329205 4.105604 2.148026 2.745201 5.797502 6.294629 3.844293 5.087343 1.098613 6.691466 8.037056 4.071069 6.590862 3.923980 5.233549 5.003226 6.090200 5.972443 5.785845 6.487020 6.746561 6.685079 6.886858 3.331450 4.455004 4.684034 4.942983 5.395111 6.057670 1.775534 0.000000 9.288201 4.639462 3.872458 5.725869 3.972254 4.099570 4.892501 2.697174 4.638481 2.169425 3.430549 5.099137 6.366059 2.532797 5.923441 1.099224 5.806023 7.037239 5.558547 5.723633 5.439032 6.786807 6.590865 7.746462 7.641416 4.889627 5.981917 6.757103 7.005947 6.759489 1.720779 3.227222 3.269899 6.057799 6.228761 6.786465 1.776579 1.775024 0.000000 15.430204 9.263353 8.613069 9.069473 9.079581 4.702635 5.446470 5.467448 6.727774 6.744953 7.253008 3.482228 5.230587 5.275594 7.776046 7.806065 2.169534 1.098093 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AuxInfo=1/0/N:20,18,13,14,15,16,12,17,7,8,9,10,6,11,3;23,24,21,22,25,19,1,4,5,2/E:(3,4)(5,6)(9,10)(11,12);(1,2)(3,4)(8,9)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:48BrS3O1O1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603666 0.000000 7.263200 2.162845 0.000000 7.254918 1.636987 3.170666 0.000000 7.276909 1.638803 3.080691 2.847463 0.000000 11.070105 5.514768 4.179707 6.356391 5.237812 0.000000 10.911694 5.011939 3.694106 5.532333 5.057676 1.434834 0.000000 10.038726 5.000481 3.696441 6.154560 4.588265 1.432511 2.498651 0.000000 9.676738 3.790455 2.419385 4.268572 4.170916 2.465967 1.414106 2.882928 0.000000 8.668821 3.777924 2.419143 5.058576 3.587900 2.463553 2.880017 1.415383 2.521939 0.000000 8.458704 2.992223 1.358798 3.970962 3.331984 2.823296 2.460011 2.462257 1.445507 1.444952 0.000000 12.515331 6.981510 5.698217 7.776324 6.566205 1.520263 2.549971 2.550988 3.850004 3.850399 4.343031 0.000000 12.223989 6.140798 4.965244 6.339704 6.245122 2.557474 1.521555 3.883371 2.547391 4.401092 3.864986 2.933482 0.000000 10.578628 6.115965 4.966246 7.415382 5.446013 2.558443 3.885890 1.522044 4.404361 2.547970 3.866327 2.941423 5.112562 0.000000 9.758894 3.857251 2.844713 3.741974 4.642613 3.875653 2.568370 4.396704 1.514989 3.890596 2.548740 5.118058 2.996942 5.918068 0.000000 7.613372 3.850932 2.846855 5.390825 3.552064 3.870669 4.393710 2.565490 3.892038 1.514552 2.549925 5.115676 5.915045 2.990234 5.094521 0.000000 13.270494 7.474914 6.575952 8.200116 6.791729 2.597350 3.446432 3.453636 4.714524 4.723008 5.234542 1.536432 3.570541 3.587608 5.885627 5.903465 0.000000 14.728429 8.993476 8.044942 9.690758 8.287449 3.947961 4.769184 4.796730 6.113793 6.138082 6.692778 2.566544 4.598032 4.660459 7.219225 7.262750 1.518921 0.000000 4.721164 1.882503 3.082672 2.833941 2.850364 6.913789 6.559230 6.142208 5.299741 4.769401 4.233013 8.403733 7.789767 7.054442 5.376563 4.271443 9.014938 10.525523 0.000000 12.815714 6.847815 6.335521 7.524325 5.981032 2.967580 3.613681 3.598205 4.643080 4.636844 5.080654 2.550042 3.867767 3.837173 5.738626 5.739699 1.358829 2.522539 8.453467 0.000000 4.239474 2.832976 3.798229 4.075398 3.114299 7.210844 7.128673 6.208866 6.012448 4.876142 4.752697 8.636516 8.484113 6.841009 6.377840 3.977046 9.206405 10.685290 1.404559 8.638729 0.000000 4.241023 2.831548 3.801006 3.111516 4.104536 7.897039 7.372105 7.236349 6.015207 5.845785 5.103586 9.412469 8.490019 8.242641 5.788747 5.436366 10.109445 11.619366 1.404582 9.598265 2.473959 0.000000 2.916696 4.149534 4.959540 5.210292 4.507290 8.462521 8.415151 7.393777 7.280059 6.058084 5.989282 9.878621 9.786622 7.915468 7.599306 4.994535 10.506561 11.966500 2.417968 9.981354 1.412779 2.848172 0.000000 2.917802 4.148939 4.960487 4.498519 5.240600 9.052764 8.621293 8.273420 7.281515 6.860721 6.270018 10.562055 9.791066 9.151622 7.112073 6.216971 11.304871 12.806015 2.418056 10.821508 2.847590 1.413514 2.471121 0.000000 1.958665 4.645003 5.422645 5.358590 5.380118 9.281113 9.061804 8.319950 7.812790 6.928853 6.625449 10.749654 10.354025 8.985141 7.893705 6.007208 11.461440 12.942132 2.762501 10.970439 2.434446 2.435107 1.412358 1.412171 0.000000 12.655755 7.541361 6.144202 8.490843 7.086143 2.164655 3.407941 2.685407 4.581240 4.065745 4.824531 1.108278 3.935333 2.555050 5.936819 5.115913 2.148056 2.776123 8.800288 3.243119 8.891120 9.841546 10.053685 10.901158 10.975284 0.000000 13.150883 7.544979 6.139136 8.182203 7.307743 2.163437 2.683372 3.404835 4.063649 4.575205 4.820000 1.108038 2.546944 3.940084 5.122550 5.924328 2.147718 2.750801 9.007075 3.262674 9.362043 9.908855 10.601313 11.085607 11.377967 1.759991 0.000000 12.758803 6.944612 5.521916 7.165746 7.156097 2.989853 2.186793 4.326558 3.193645 4.923552 4.448779 3.095539 1.108189 5.457617 3.585997 6.414495 3.971731 4.756301 8.486053 4.575300 9.174761 9.117466 10.420760 10.369424 10.942014 3.929491 2.366923 0.000000 12.154070 5.961384 4.983957 5.878049 6.236721 3.466926 2.181497 4.665673 2.664038 4.926030 4.099112 4.006283 1.100293 6.001752 2.522204 6.407274 4.509635 5.536482 7.657748 4.593100 8.504982 8.230207 9.809349 9.571891 10.264468 5.021216 3.636260 1.777972 0.000000 12.942704 6.703948 5.737718 6.920066 6.567477 2.776978 2.178710 4.155464 3.355814 4.890158 4.561610 2.705432 1.104271 5.182110 3.893549 6.383049 2.879827 3.784325 8.426526 3.137737 9.045870 9.223380 10.389713 10.544011 11.048692 3.786219 2.351167 1.784114 1.778864 0.000000 9.905061 5.912798 4.992541 7.348009 5.111931 3.457818 4.657750 2.181315 4.923376 2.673592 4.102829 4.000421 5.988371 1.100775 6.400949 2.542406 4.491205 5.573261 6.639478 4.505659 6.228894 7.892185 7.226485 8.698562 8.384614 3.643095 5.019354 6.415337 6.793408 6.083956 0.000000 10.973910 6.893320 5.495519 8.197902 6.378770 3.025266 4.356573 2.188715 4.935845 3.164827 4.434896 3.166092 5.497417 1.108393 6.433034 3.510885 4.052775 4.894414 7.708919 4.598296 7.476626 8.823302 8.451387 9.660412 9.472556 2.448892 3.996123 5.628692 6.452285 5.634111 1.778891 0.000000 11.471696 6.717640 5.756358 7.931114 5.875878 2.756934 4.143880 2.178888 4.890856 3.375535 4.574477 2.669074 5.159758 1.103580 6.380298 3.927946 2.872806 3.820380 7.803699 3.103081 7.602551 9.034281 8.730045 9.999477 9.842467 2.293709 3.744837 5.550923 6.092202 4.992052 1.776234 1.785211 0.000000 8.814372 3.243444 2.342875 3.027834 4.362168 4.626180 3.464124 4.866807 2.162020 4.056061 2.612135 5.985220 4.076308 6.364163 1.099761 5.001508 6.794707 8.178341 4.559600 6.584633 5.673208 4.807000 6.814199 6.112052 6.976868 6.718289 6.070982 4.612892 3.612882 4.973805 6.697045 6.877270 6.946552 0.000000 10.237320 4.000598 3.551281 3.591965 4.621781 4.279331 2.952247 4.905049 2.175810 4.497904 3.238641 5.403779 3.080739 6.391888 1.106969 5.709936 5.902149 7.217458 5.695336 5.568461 6.735605 6.129626 8.014805 7.513223 8.328873 6.338743 5.417991 3.864680 2.364796 3.756353 6.865217 7.025848 6.704151 1.778313 0.000000 10.486490 4.890275 3.662972 4.690489 5.735992 4.224359 2.855178 4.938191 2.178993 4.593966 3.333869 5.288560 2.872968 6.439945 1.105382 5.850089 6.171577 7.373869 6.290501 6.223626 7.312031 6.572482 8.471276 7.841687 8.680694 6.093200 5.064193 3.154595 2.302929 3.888439 7.039593 6.811303 6.897057 1.791966 1.781402 0.000000 7.652889 3.896814 3.488288 5.484203 3.156992 4.302609 4.907271 2.982408 4.475709 2.171062 3.203422 5.447882 6.398080 3.135534 5.665379 1.107443 5.968939 7.324816 4.320612 5.601180 3.817957 5.628960 4.873585 6.389900 6.050938 5.468586 6.370522 7.018219 6.879338 6.718702 2.422935 3.860094 3.871264 5.593105 6.110000 6.527160 0.000000 6.616893 3.311643 2.351341 4.857091 3.394504 4.611927 4.857315 3.452738 4.056135 2.156560 2.613759 5.969901 6.355262 4.060266 5.004459 1.100463 6.817540 8.216127 3.382509 6.616477 3.136697 4.454540 4.093356 5.170318 4.996476 6.042337 6.684384 6.848788 6.699373 6.946773 3.633899 4.506768 5.009464 4.676915 5.673374 5.772607 1.785917 0.000000 7.969381 4.910186 3.713293 6.444239 4.634928 4.191848 4.925811 2.821092 4.608173 2.179482 3.358811 5.245309 6.422841 2.809697 5.878690 1.104543 6.137100 7.368434 5.144320 6.163911 4.709932 6.235312 5.524902 6.868640 6.538016 5.012758 6.047016 6.777201 7.032427 6.882942 2.290617 3.014547 3.848874 5.827811 6.580620 6.511638 1.785227 1.789507 0.000000 15.293036 9.458417 8.723129 10.109413 8.620492 4.772484 5.529953 5.550553 6.822296 6.843184 7.394408 3.525080 5.310024 5.356318 7.873485 7.915562 2.181856 1.103013 11.033993 2.656257 11.169516 12.166969 12.472561 13.371912 13.489399 3.783657 3.771309 5.589088 6.145131 4.374975 6.156300 5.706432 4.404158 8.833311 7.741389 8.095255 7.845101 8.881711 8.081265 0.000000 14.878410 9.464394 8.395678 10.299742 8.737099 4.270929 5.304190 4.905568 6.625014 6.308963 7.044618 2.831889 5.312614 4.466483 7.843300 7.297255 2.178627 1.108177 10.875141 3.257701 10.924154 11.998371 12.143289 13.116242 13.160712 2.585313 3.096711 5.351625 6.326558 4.637620 5.361314 4.500918 3.612391 8.752383 7.963061 7.989617 7.375950 8.301662 7.238837 1.790127 0.000000 15.273437 9.431005 8.366440 10.005973 8.880034 4.261415 4.852027 5.324257 6.254143 6.632132 7.018784 2.842289 4.366735 5.380793 7.217780 7.869433 2.178601 1.108184 11.009709 3.252689 11.279846 12.019846 12.571126 13.237776 13.468197 3.154493 2.570075 4.331759 5.269891 3.543066 6.372878 5.510763 4.672528 8.236214 7.216462 7.212001 8.047777 8.761542 7.982184 1.789974 1.777034 0.000000 11.799009 5.770606 5.391589 6.467724 4.895186 2.618378 3.105974 3.062491 3.880154 3.852044 4.206180 2.807143 3.651650 3.572847 4.975297 4.945438 2.150720 3.531307 7.389722 1.095448 7.605731 8.537771 8.966301 9.768535 9.935452 3.564434 3.596373 4.517850 4.253085 3.152137 4.107708 4.485988 3.080171 5.730567 4.795948 5.604037 4.775567 5.747226 5.514606 3.750655 4.193491 4.189843 0.000000 13.544421 7.549110 7.257721 8.155925 6.549972 4.063161 4.635821 4.626233 5.616468 5.615370 6.054437 3.550899 4.739160 4.718075 6.612732 6.624749 2.141672 2.759660 9.173462 1.096192 9.325920 10.343952 10.673187 11.572513 11.698489 4.159469 4.175408 5.460879 5.363012 3.879684 5.278260 5.492323 3.863156 7.455434 6.311235 7.118196 6.356447 7.505415 7.065578 2.428751 3.539367 3.530410 1.867340 0.000000 5.106973 2.941854 3.842367 4.390694 2.649297 6.685985 6.777854 5.598841 5.816308 4.372895 4.516259 8.037035 8.178137 6.078491 6.400726 3.378140 8.506078 9.957927 2.175492 7.898389 1.094685 3.456991 2.190316 3.941825 3.437653 8.249108 8.848517 8.906171 8.303511 8.636549 5.386129 6.777294 6.774263 5.858392 6.717968 7.381195 2.971895 2.779251 4.125723 10.395343 10.163066 10.625198 6.891458 8.541574 0.000000 5.107716 2.941470 3.846791 2.669288 4.426980 7.932141 7.221178 7.457750 5.821552 6.114402 5.145112 9.444776 8.189372 8.607602 5.327428 5.961678 10.149660 11.652539 2.176472 9.651669 3.457515 1.094303 3.942095 2.189960 3.437409 9.966236 9.839252 8.802201 7.802582 8.961165 8.383033 9.191688 9.367222 4.286395 5.607844 6.036624 6.236387 5.029156 6.807492 12.205956 12.106243 11.966703 8.599566 10.400699 4.347155 0.000000 3.018372 5.012342 5.736609 6.181079 5.102692 8.927233 9.035825 7.750019 7.995363 6.491705 6.640423 10.276740 10.459737 8.072014 8.455946 5.256069 10.867969 12.286771 3.416027 10.347088 2.179405 3.941302 1.093197 3.458803 2.182930 10.357765 11.064624 11.086830 10.567407 11.012547 7.271242 8.573776 8.870746 7.733532 8.883561 9.337608 5.015006 4.471361 5.637717 12.770499 12.387179 12.956658 9.370103 11.006222 2.531921 5.035209 0.000000 3.020459 5.011424 5.736927 5.101235 6.216594 9.894699 9.371210 9.184005 7.996666 7.772437 7.081598 11.411466 10.466061 10.116341 7.671266 7.195810 12.198327 13.697297 3.416138 11.741876 3.940803 2.179893 3.458949 1.093262 2.182884 11.771616 11.870905 11.000381 10.175273 11.267351 9.705309 10.587599 10.981706 6.617350 8.073001 8.310240 7.433582 6.129608 7.818669 14.284788 14.026912 14.077976 10.690850 12.506364 5.035038 2.531042 4.357811 0.000000 0.4262465 0.0572142 0.0539229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19900 NPrTT= 98924 LenC2= 16578 LenP2D= 49977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 1.92D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 291 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1410.57921755394 -1410.65581141654 -0.076593862593 -1411.12537142704 -0.469560010501 -1409.59483431766 1.530537109378 -1411.21370340531 -1.618869087650 -1411.37331375112 -0.159610345813 -1411.37761538279 -0.004301631665 -1411.37809504001 -0.000479657228 -1411.37829333312 -0.000198293109 -1411.37829870539 -0.000005372266 -1411.37829922929 -0.000000523906 -1411.37829938670 -0.000000157402 -1411.37829941033 -0.000000023636 -1411.37829941109 -0.000000000756 -1411.37829941133 -0.000000000244 -1411.37829941135 -0.000000000016 -1411.37829941130 0.000000000048 -1411.37829941 17 1.398800645143e+03 -8.031732854693e+03 2.855676779702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301381 IEndB= 301381 NGot= 402653184 MDV= 402461774 LenX= 402461774 LenY= 402368308 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. 1.88764909e-01 8.88825159e-03 9.42085614e-01 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 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015523505 0.000036514 0.006111044 0.050033729 0.000438697 0.100741495 -0.000692786 0.000232100 0.054403502 -0.035348516 0.165251874 -0.093422687 -0.035133811 -0.166021131 -0.092114356 -0.003584237 -0.000186006 0.005050179 0.001107036 0.002590568 0.000704216 0.001145697 -0.002507487 0.000736757 0.000657421 -0.001717950 -0.000176197 0.000743548 0.001730257 -0.000199762 -0.022224850 -0.000049459 0.003276712 0.002737767 -0.000113572 0.010558977 -0.003607370 0.010690901 -0.001437557 -0.003636640 -0.010792577 -0.001329482 0.006699014 0.013851435 -0.004978263 0.006760647 -0.013883009 -0.004826140 -0.014008494 0.000507546 0.015106984 -0.008174937 0.000085345 -0.005959453 0.052251305 0.000108381 0.018834121 0.013487532 -0.000711434 -0.018632763 -0.007462309 -0.013833567 -0.001574021 -0.007477495 0.013808005 -0.001668852 0.000677293 -0.008941640 -0.000309473 0.000662529 0.008947342 -0.000369091 0.001694469 0.000000374 0.001096222 -0.000433044 0.001953046 -0.003275905 -0.000617671 -0.001828266 -0.003402092 -0.003673309 0.001767168 0.003530837 -0.003672533 -0.001058851 0.000100690 -0.003590109 0.000654415 -0.001319722 -0.003676627 0.001048241 0.000086734 -0.003634374 -0.001774003 0.003530187 -0.003598586 -0.000719145 -0.001268260 0.004089231 -0.000363414 0.002022690 0.000159586 0.000782808 0.002694315 0.002684450 -0.000372305 0.001231790 0.000170858 -0.000761986 0.002689815 0.004075889 0.000403882 0.002020666 0.002688185 0.000396299 0.001230282 -0.000932095 -0.000079582 -0.004145799 -0.001560970 -0.004312401 0.005306841 -0.001403173 0.004740402 0.004932014 0.011538590 -0.000161994 0.003232468 -0.012357642 0.000164870 -0.008479571 -0.000319612 0.001493019 -0.000466863 -0.000318795 -0.001495818 -0.000458372 0.000777139 -0.000562593 0.000295240 0.000774562 0.000564702 0.000289901 0.166021131 0.026013942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.47556822001 -1411.47559174214 -0.000023522128 -1411.47552597805 0.000065764089 -1411.47558914339 -0.000063165341 -1411.47559410744 -0.000004964049 -1411.47559471145 -0.000000604011 -1411.47559476932 -0.000000057866 -1411.47559477481 -0.000000005492 -1411.47559477493 -0.000000000123 -1411.47559477489 0.000000000045 -1411.47559477 10 1.396412678310e+03 -7.850959297551e+03 2.767477531762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 301381 IEndB= 301381 NGot= 402653184 MDV= 402461774 LenX= 402461774 LenY= 402368308 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 /mnt/data/applications/G09/g09/l716.exe) alpha 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.21510 0.78571 1.03132 1.30665 1.31902 0.25778 0.47860 0.51648 0.01012 0.02255 0.01765 0.74115 1.22718 0.97985 1.00344 1.16704 0.61100 1.79696 1.79448 1.79753 0.20990 0.20864 0.21005 0.69055 0.67739 0.69170 0.51572 0.25166 0.49291 1.13268 0.85897 0.97651 0.91343 1.03405 1.34482 0.93443 0.25980 0.47592 0.40086 1.13288 0.85889 0.98339 1.01667 1.20174 0.88422 1.16090 0.48718 0.32079 0.46936 1.13288 0.85889 0.98333 1.01424 1.14263 1.04416 1.06029 0.45872 0.41011 0.41491 1.17442 0.81374 0.75362 0.47267 0.90135 0.91956 0.74041 -0.12811 -0.10124 0.21630 1.17438 0.81381 0.74932 0.45092 0.91038 0.89936 0.77199 -0.08092 -0.11842 0.21313 1.17438 0.81382 0.74894 0.45127 0.91319 0.89593 0.77401 -0.10677 -0.09009 0.22213 1.17442 0.81380 0.75516 0.44587 0.91930 0.90205 0.74396 -0.13440 -0.02324 0.21255 1.17443 0.81378 0.75631 0.44176 0.92051 0.89982 0.74273 -0.14478 -0.04399 0.20706 1.17443 0.81377 0.76461 0.41085 0.79345 0.93821 0.80157 0.03276 0.21228 0.21006 1.17421 0.81405 0.71658 0.76915 0.87631 0.93659 0.88596 0.10641 0.24210 0.16971 1.17416 0.81426 0.71942 0.74779 0.91491 0.90253 0.92201 0.23968 0.20840 0.23084 1.17417 0.81426 0.71955 0.74590 0.93625 0.88002 0.92259 0.26462 0.17931 0.23355 1.17416 0.81429 0.72008 0.73625 0.95117 0.87120 0.92071 0.27773 0.16811 0.20917 1.17416 0.81427 0.71903 0.74954 0.91942 0.89997 0.92263 0.23219 0.21509 0.21525 1.17452 0.81409 0.76081 0.35270 0.88161 0.74741 0.89935 -0.15139 0.18211 -0.12889 1.17422 0.81429 0.72428 0.73405 0.87344 0.91791 0.93341 0.15241 0.22839 0.25624 1.17445 0.81393 0.75216 0.59129 0.80718 0.92231 0.84058 0.00443 -0.01904 0.20571 1.17441 0.81420 0.74610 0.63421 0.93739 0.76501 0.92068 0.26586 0.29717 0.14802 1.17439 0.81405 0.75834 0.53213 0.91924 0.91508 0.77768 0.10019 0.01584 0.20429 1.17440 0.81406 0.75815 0.53642 0.87872 0.96544 0.76570 -0.03564 0.19353 0.16556 1.17440 0.81409 0.75718 0.52205 0.87900 0.94973 0.78334 -0.05774 0.17256 0.17704 1.17440 0.81410 0.75776 0.51979 0.91466 0.90624 0.78982 0.09338 -0.01811 0.20805 1.17456 0.81401 0.75303 0.65432 0.79062 0.91819 0.80750 0.02807 0.03260 0.23198 0.51118 0.24684 0.51127 0.25021 0.50797 0.25503 0.51331 0.22791 0.50856 0.23741 0.51322 0.23241 0.50777 0.25435 0.50909 0.23561 0.50640 0.21499 0.50535 0.25151 0.50868 0.26639 0.50482 0.25156 0.50915 0.21967 0.50952 0.26210 0.50994 0.25642 0.50804 0.26811 0.50792 0.26775 0.51095 0.24973 0.51293 0.26763 0.50614 0.20771 0.50590 0.20508 0.51066 0.22687 0.51041 0.22629 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.039026 0.932845 -0.331469 -0.516046 -0.520165 0.237280 0.216051 0.203186 0.190526 0.232369 -0.151983 -0.691061 -0.873995 -0.870201 -0.842863 -0.861548 0.467677 -0.808634 -0.092994 -0.703050 -0.211234 -0.216335 -0.171637 -0.160098 -0.204878 0.241978 0.238522 0.236997 0.258788 0.254029 0.254364 0.237875 0.255305 0.278608 0.243140 0.224927 0.243619 0.271186 0.228381 0.233637 0.223854 0.224332 0.239313 0.219437 0.286150 0.289024 0.262472 0.263294 0.00000 -1.31682180e+00 -7.71206529e-01 1.20442403e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3470 -1.9602 3.0613 4.9413 -140.0157 -158.2113 -176.9583 -1.9916 0.0884 4.4786 18.3794 0.1838 -18.5632 -1.9916 0.0884 4.4786 -301.0951 -0.8972 11.0216 -66.4134 26.3945 21.8767 -94.9509 -2.3730 19.2047 16.3159 -16834.9929 -2446.1346 -1066.3178 913.8803 -54.4634 568.8232 158.3852 -86.9552 121.9631 -3226.4702 -3132.8230 -610.2229 104.4201 -51.4679 226.4595 0 -1411.4755948 9.627E-9 1.254E-5 13.6646125,0.1366833,-13.8012958,-1.4807314,0.0657133,3.3297202 C01 [X(C20H23Br1O3S1)] -1.3168218 -0.7712065 1.204424 @ 0.000004529 -0.000000312 0.000001724 -0.000021087 -0.000028879 -0.000052410 -0.000027032 0.000024213 0.000000551 0.000002043 -0.000003785 0.000007271 0.000021965 0.000042391 0.000034105 -0.000002541 0.000005848 0.000006936 -0.000009697 -0.000001006 -0.000000167 0.000018951 0.000001208 0.000002606 -0.000013814 0.000006855 0.000006432 -0.000036424 -0.000002962 -0.000002160 0.000048764 -0.000042516 0.000008368 0.000006841 0.000002435 0.000004656 -0.000004007 0.000001974 -0.000006295 0.000004679 -0.000005739 0.000000322 0.000020111 0.000024873 -0.000021898 0.000008849 0.000018503 -0.000005085 0.000003628 -0.000012712 -0.000006250 -0.000007865 0.000002409 -0.000004568 -0.000014769 -0.000030646 -0.000017918 0.000002465 0.000001316 0.000007449 0.000008371 0.000010649 0.000011452 0.000023075 0.000008389 0.000005462 -0.000010571 0.000000222 -0.000002494 -0.000009707 0.000015046 -0.000002321 0.000003799 -0.000027264 -0.000003901 -0.000002841 0.000001612 -0.000004612 0.000001893 0.000002582 0.000004895 0.000004004 0.000003561 0.000007066 -0.000000815 0.000001009 0.000000278 0.000000383 0.000003923 0.000002899 -0.000002487 -0.000000685 0.000001842 -0.000005348 0.000001431 -0.000001257 -0.000005062 0.000002811 -0.000002970 0.000001596 -0.000002644 0.000012365 -0.000004996 -0.000010118 0.000005859 0.000004964 0.000001640 0.000002902 0.000001094 -0.000008508 0.000001395 -0.000005652 -0.000001821 -0.000002593 0.000001001 -0.000010243 0.000003543 0.000000766 0.000002756 0.000001274 -0.000000293 0.000001622 0.000006417 -0.000002900 0.000005390 0.000003718 0.000002623 0.000004352 0.000003301 -0.000006745 0.000003340 -0.000002950 0.000000771 -0.000007806 -0.000002609 -0.000003689 -0.000000121 -0.000005181 0.000000536 -0.000002543 -0.000003601 0.000000640 -0.000002050 -0.000003847 400.1811999999997 AuxInfo=1/0/N:20,18,13,14,15,16,12,17,7,8,9,10,6,11,3;23,24,21,22,25,19,1,4,5,2/E:(3,4)(5,6)(9,10)(11,12);(1,2)(3,4)(8,9)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:48BrS3O1O1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000299187 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H23BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.1811999999997 0 1 AuxInfo=1/0/N:20,18,13,14,15,16,12,17,7,8,9,10,6,11,3;23,24,21,22,25,19,1,4,5,2/E:(3,4)(5,6)(9,10)(11,12);(1,2)(3,4)(8,9)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:48BrS3O1O1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22260.inp" -scrdir="/scratch/" chk=000299187-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299187 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000061 0.073528 0.024941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.733300e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2275.5934540169 305 699 305 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.1811999999997 AuxInfo=1/0/N:20,18,13,14,15,16,12,17,7,8,9,10,6,11,3;23,24,21,22,25,19,1,4,5,2/E:(3,4)(5,6)(9,10)(11,12);(1,2)(3,4)(8,9)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:48BrS3O1O1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.603665 0.000000 7.263199 2.162844 0.000000 7.254919 1.636988 3.170666 0.000000 7.276908 1.638803 3.080691 2.847463 0.000000 11.070104 5.514768 4.179707 6.356391 5.237812 0.000000 10.911694 5.011939 3.694107 5.532333 5.057676 1.434834 0.000000 10.038726 5.000482 3.696441 6.154560 4.588265 1.432511 2.498652 0.000000 9.676738 3.790457 2.419386 4.268572 4.170916 2.465967 1.414106 2.882929 0.000000 8.668820 3.777924 2.419143 5.058576 3.587900 2.463553 2.880017 1.415384 2.521939 0.000000 8.458704 2.992224 1.358798 3.970962 3.331984 2.823295 2.460011 2.462258 1.445507 1.444952 0.000000 12.515331 6.981511 5.698218 7.776324 6.566205 1.520264 2.549971 2.550988 3.850004 3.850399 4.343031 0.000000 12.223989 6.140798 4.965245 6.339704 6.245122 2.557474 1.521554 3.883371 2.547390 4.401092 3.864985 2.933481 0.000000 10.578627 6.115965 4.966246 7.415382 5.446013 2.558443 3.885890 1.522044 4.404361 2.547970 3.866327 2.941423 5.112561 0.000000 9.758894 3.857251 2.844714 3.741974 4.642613 3.875653 2.568370 4.396705 1.514990 3.890596 2.548741 5.118058 2.996942 5.918068 0.000000 7.613372 3.850932 2.846855 5.390825 3.552064 3.870669 4.393710 2.565490 3.892039 1.514552 2.549925 5.115676 5.915044 2.990233 5.094521 0.000000 13.270494 7.474915 6.575953 8.200117 6.791729 2.597351 3.446432 3.453636 4.714524 4.723009 5.234542 1.536432 3.570541 3.587608 5.885628 5.903465 0.000000 14.728428 8.993476 8.044942 9.690758 8.287449 3.947961 4.769184 4.796729 6.113792 6.138082 6.692777 2.566544 4.598032 4.660458 7.219225 7.262749 1.518920 0.000000 4.721164 1.882502 3.082672 2.833942 2.850364 6.913789 6.559230 6.142208 5.299742 4.769401 4.233013 8.403733 7.789768 7.054442 5.376563 4.271443 9.014938 10.525523 0.000000 12.815714 6.847815 6.335522 7.524326 5.981033 2.967581 3.613682 3.598205 4.643081 4.636844 5.080654 2.550043 3.867767 3.837173 5.738626 5.739699 1.358830 2.522538 8.453467 0.000000 4.239475 2.832975 3.798228 4.075397 3.114298 7.210844 7.128672 6.208866 6.012448 4.876142 4.752697 8.636516 8.484113 6.841009 6.377840 3.977046 9.206405 10.685289 1.404558 8.638729 0.000000 4.241023 2.831547 3.801006 3.111516 4.104536 7.897039 7.372106 7.236350 6.015208 5.845785 5.103587 9.412470 8.490019 8.242642 5.788747 5.436367 10.109445 11.619366 1.404583 9.598266 2.473959 0.000000 2.916696 4.149533 4.959540 5.210293 4.507291 8.462522 8.415151 7.393778 7.280060 6.058085 5.989283 9.878621 9.786623 7.915468 7.599307 4.994535 10.506561 11.966500 2.417968 9.981355 1.412780 2.848173 0.000000 2.917803 4.148938 4.960486 4.498518 5.240599 9.052763 8.621292 8.273420 7.281515 6.860721 6.270018 10.562055 9.791066 9.151622 7.112073 6.216971 11.304871 12.806014 2.418055 10.821508 2.847590 1.413514 2.471121 0.000000 1.958664 4.645002 5.422645 5.358591 5.380119 9.281113 9.061804 8.319950 7.812791 6.928853 6.625450 10.749654 10.354025 8.985142 7.893705 6.007209 11.461441 12.942132 2.762501 10.970439 2.434446 2.435107 1.412358 1.412172 0.000000 12.655754 7.541361 6.144202 8.490843 7.086143 2.164656 3.407941 2.685407 4.581240 4.065745 4.824530 1.108278 3.935333 2.555050 5.936820 5.115913 2.148056 2.776123 8.800287 3.243120 8.891119 9.841547 10.053685 10.901158 10.975284 0.000000 13.150883 7.544980 6.139137 8.182203 7.307744 2.163437 2.683373 3.404835 4.063649 4.575206 4.820000 1.108038 2.546944 3.940084 5.122551 5.924328 2.147718 2.750801 9.007076 3.262675 9.362043 9.908855 10.601314 11.085607 11.377968 1.759991 0.000000 12.758802 6.944613 5.521916 7.165745 7.156096 2.989854 2.186793 4.326558 3.193644 4.923551 4.448779 3.095539 1.108189 5.457617 3.585997 6.414494 3.971731 4.756302 8.486052 4.575301 9.174760 9.117466 10.420760 10.369423 10.942014 3.929491 2.366924 0.000000 12.154070 5.961385 4.983958 5.878049 6.236721 3.466926 2.181497 4.665674 2.664037 4.926030 4.099112 4.006283 1.100294 6.001752 2.522203 6.407274 4.509636 5.536483 7.657748 4.593101 8.504982 8.230207 9.809349 9.571891 10.264468 5.021216 3.636261 1.777972 0.000000 12.942704 6.703949 5.737719 6.920065 6.567477 2.776978 2.178710 4.155464 3.355813 4.890158 4.561609 2.705431 1.104271 5.182109 3.893549 6.383049 2.879827 3.784325 8.426526 3.137737 9.045870 9.223381 10.389713 10.544011 11.048692 3.786219 2.351168 1.784115 1.778864 0.000000 9.905061 5.912798 4.992542 7.348009 5.111932 3.457818 4.657750 2.181315 4.923377 2.673592 4.102829 4.000422 5.988371 1.100775 6.400950 2.542406 4.491205 5.573261 6.639478 4.505659 6.228894 7.892186 7.226485 8.698562 8.384614 3.643095 5.019354 6.415337 6.793409 6.083956 0.000000 10.973910 6.893320 5.495520 8.197902 6.378771 3.025266 4.356574 2.188715 4.935846 3.164828 4.434896 3.166093 5.497417 1.108393 6.433035 3.510885 4.052775 4.894414 7.708919 4.598296 7.476626 8.823302 8.451388 9.660412 9.472557 2.448892 3.996124 5.628692 6.452286 5.634111 1.778891 0.000000 11.471695 6.717640 5.756358 7.931113 5.875878 2.756934 4.143880 2.178887 4.890856 3.375535 4.574476 2.669074 5.159757 1.103580 6.380298 3.927946 2.872805 3.820379 7.803699 3.103081 7.602551 9.034282 8.730045 9.999476 9.842467 2.293709 3.744836 5.550923 6.092202 4.992051 1.776234 1.785211 0.000000 8.814372 3.243445 2.342876 3.027834 4.362168 4.626180 3.464124 4.866808 2.162020 4.056061 2.612135 5.985220 4.076308 6.364162 1.099761 5.001508 6.794707 8.178340 4.559600 6.584633 5.673207 4.807000 6.814200 6.112052 6.976869 6.718289 6.070982 4.612891 3.612882 4.973805 6.697045 6.877270 6.946552 0.000000 10.237319 4.000599 3.551281 3.591964 4.621781 4.279331 2.952247 4.905050 2.175810 4.497904 3.238641 5.403779 3.080739 6.391888 1.106968 5.709936 5.902149 7.217459 5.695336 5.568462 6.735605 6.129626 8.014806 7.513222 8.328873 6.338743 5.417992 3.864680 2.364796 3.756353 6.865217 7.025849 6.704151 1.778312 0.000000 10.486490 4.890275 3.662973 4.690488 5.735992 4.224358 2.855178 4.938191 2.178992 4.593965 3.333868 5.288560 2.872968 6.439945 1.105381 5.850088 6.171577 7.373869 6.290501 6.223626 7.312031 6.572482 8.471276 7.841686 8.680695 6.093199 5.064193 3.154594 2.302928 3.888440 7.039593 6.811304 6.897056 1.791966 1.781401 0.000000 7.652889 3.896814 3.488288 5.484203 3.156993 4.302609 4.907271 2.982409 4.475710 2.171062 3.203423 5.447882 6.398080 3.135533 5.665380 1.107443 5.968939 7.324816 4.320612 5.601180 3.817957 5.628961 4.873585 6.389901 6.050938 5.468585 6.370523 7.018219 6.879338 6.718702 2.422935 3.860094 3.871264 5.593105 6.110001 6.527160 0.000000 6.616893 3.311643 2.351341 4.857092 3.394504 4.611926 4.857315 3.452738 4.056135 2.156559 2.613759 5.969901 6.355262 4.060266 5.004459 1.100463 6.817540 8.216126 3.382509 6.616478 3.136698 4.454541 4.093357 5.170318 4.996476 6.042337 6.684384 6.848787 6.699373 6.946773 3.633899 4.506768 5.009463 4.676915 5.673374 5.772606 1.785917 0.000000 7.969381 4.910186 3.713293 6.444239 4.634928 4.191848 4.925811 2.821093 4.608173 2.179482 3.358811 5.245310 6.422841 2.809697 5.878691 1.104543 6.137100 7.368434 5.144320 6.163911 4.709932 6.235313 5.524902 6.868640 6.538017 5.012757 6.047016 6.777201 7.032427 6.882942 2.290616 3.014547 3.848874 5.827811 6.580620 6.511638 1.785227 1.789507 0.000000 15.293036 9.458417 8.723130 10.109413 8.620492 4.772485 5.529953 5.550552 6.822296 6.843184 7.394408 3.525080 5.310024 5.356318 7.873486 7.915562 2.181856 1.103013 11.033993 2.656257 11.169516 12.166970 12.472562 13.371912 13.489399 3.783657 3.771309 5.589089 6.145132 4.374975 6.156300 5.706432 4.404158 8.833311 7.741389 8.095255 7.845100 8.881711 8.081265 0.000000 14.878409 9.464394 8.395678 10.299742 8.737099 4.270929 5.304190 4.905568 6.625014 6.308963 7.044617 2.831889 5.312614 4.466482 7.843300 7.297255 2.178626 1.108177 10.875141 3.257701 10.924153 11.998372 12.143289 13.116241 13.160712 2.585313 3.096711 5.351626 6.326558 4.637620 5.361314 4.500917 3.612391 8.752383 7.963062 7.989616 7.375950 8.301662 7.238836 1.790127 0.000000 15.273436 9.431006 8.366440 10.005973 8.880033 4.261415 4.852027 5.324256 6.254143 6.632132 7.018784 2.842288 4.366734 5.380793 7.217780 7.869432 2.178600 1.108184 11.009709 3.252689 11.279845 12.019847 12.571126 13.237776 13.468197 3.154493 2.570075 4.331759 5.269891 3.543066 6.372878 5.510763 4.672527 8.236214 7.216462 7.212000 8.047777 8.761541 7.982183 1.789974 1.777034 0.000000 11.799008 5.770605 5.391589 6.467724 4.895185 2.618378 3.105973 3.062490 3.880153 3.852044 4.206180 2.807143 3.651649 3.572846 4.975297 4.945437 2.150721 3.531307 7.389721 1.095449 7.605730 8.537771 8.966301 9.768534 9.935452 3.564435 3.596374 4.517850 4.253085 3.152137 4.107708 4.485988 3.080171 5.730566 4.795948 5.604036 4.775567 5.747225 5.514606 3.750656 4.193491 4.189843 0.000000 13.544421 7.549111 7.257722 8.155925 6.549972 4.063162 4.635821 4.626232 5.616468 5.615370 6.054437 3.550899 4.739160 4.718074 6.612732 6.624749 2.141672 2.759660 9.173462 1.096191 9.325919 10.343953 10.673187 11.572513 11.698489 4.159469 4.175409 5.460880 5.363012 3.879684 5.278260 5.492323 3.863156 7.455434 6.311236 7.118196 6.356447 7.505415 7.065578 2.428751 3.539367 3.530409 1.867341 0.000000 5.106973 2.941853 3.842367 4.390695 2.649297 6.685985 6.777854 5.598841 5.816308 4.372894 4.516259 8.037036 8.178137 6.078491 6.400726 3.378140 8.506079 9.957926 2.175492 7.898389 1.094684 3.456991 2.190317 3.941825 3.437653 8.249108 8.848517 8.906170 8.303511 8.636549 5.386129 6.777294 6.774263 5.858392 6.717968 7.381195 2.971895 2.779251 4.125723 10.395343 10.163065 10.625198 6.891457 8.541574 0.000000 5.107716 2.941469 3.846790 2.669288 4.426980 7.932140 7.221178 7.457750 5.821552 6.114401 5.145112 9.444776 8.189372 8.607601 5.327428 5.961678 10.149660 11.652539 2.176472 9.651670 3.457514 1.094303 3.942095 2.189960 3.437409 9.966236 9.839252 8.802201 7.802582 8.961165 8.383033 9.191688 9.367221 4.286395 5.607844 6.036624 6.236387 5.029156 6.807492 12.205956 12.106242 11.966702 8.599565 10.400699 4.347155 0.000000 3.018371 5.012342 5.736609 6.181079 5.102693 8.927233 9.035825 7.750020 7.995364 6.491705 6.640423 10.276741 10.459737 8.072014 8.455947 5.256070 10.867969 12.286771 3.416027 10.347089 2.179406 3.941302 1.093196 3.458804 2.182930 10.357765 11.064625 11.086830 10.567407 11.012548 7.271243 8.573777 8.870746 7.733532 8.883561 9.337609 5.015007 4.471361 5.637718 12.770499 12.387179 12.956658 9.370103 11.006222 2.531922 5.035209 0.000000 3.020460 5.011423 5.736926 5.101235 6.216594 9.894699 9.371210 9.184005 7.996666 7.772437 7.081598 11.411466 10.466061 10.116341 7.671266 7.195810 12.198327 13.697296 3.416138 11.741876 3.940803 2.179893 3.458950 1.093262 2.182885 11.771616 11.870905 11.000380 10.175273 11.267351 9.705309 10.587599 10.981706 6.617350 8.073000 8.310240 7.433583 6.129609 7.818669 14.284788 14.026911 14.077975 10.690849 12.506364 5.035039 2.531042 4.357812 0.000000 C20H23BrO3S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.1811999999997 AuxInfo=1/0/N:20,18,13,14,15,16,12,17,7,8,9,10,6,11,3;23,24,21,22,25,19,1,4,5,2/E:(3,4)(5,6)(9,10)(11,12);(1,2)(3,4)(8,9)/CRV:1.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.3/rA:48BrS3O1O1O1C3C3C3C3C3C3CCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s6;s7;s8;s3s9s10;s6;s7;s8;s9;s10;s12;s17;s2;s17;s19;s19;s21;s22;s1s23s24;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s18;s18;s18;s20;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4262465 0.0572142 0.0539229 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19900 NPrTT= 98924 LenC2= 16578 LenP2D= 49977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 305 RedAO= T EigKep= 1.92D-04 NBF= 305 NBsUse= 305 1.00D-06 EigRej= -1.00D+00 NBFU= 305 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1410.61338418532 -1410.81104167750 -0.197657492182 -1407.02828214509 3.782759532416 -1410.93753252952 -3.909250384433 -1408.70269671710 2.234835812417 -1411.40143130705 -2.698734589953 -1411.41524366654 -0.013812359490 -1411.42032858651 -0.005084919972 -1411.47358454640 -0.053255959883 -1411.47518917760 -0.001604631198 -1411.47533781264 -0.000148635040 -1411.47551307970 -0.000175267064 -1411.47552511263 -0.000012032926 -1411.47552707917 -0.000001966547 -1411.47552742146 -0.000000342289 -1411.47552744221 -0.000000020747 -1411.47552744673 -0.000000004518 -1411.47552744933 -0.000000002598 -1411.47552744990 -0.000000000571 -1411.47552744991 -0.000000000013 -1411.47552745037 -0.000000000458 -1411.47552745038 -0.000000000017 -1411.47552745 22 1.396412852647e+03 -7.850959630113e+03 2.767477795998e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 301885 IEndB= 301885 NGot= 402653184 MDV= 402461270 LenX= 402461270 LenY= 402367804 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. MDV= 402652395 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 3.33D+03 5.21D+01. AX will form 147 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.42D+03 6.95D+00. 144 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 7.60D+00 5.38D-01. 144 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 5.20D-03 8.79D-03. 95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 7.79D-07 9.04D-05. 15 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 7.51D-11 8.68D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 1.23D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 692 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 334.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 550.368 -17.628 267.225 -27.713 -0.656 186.857 1128.283 -187.732 666.390 -241.950 68.066 537.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9683.400S 2018-04-20T12:44:11.000+02:00 -88.26980 -18.78416 -18.77427 -18.77286 -9.98786 -9.96903 -9.96076 -9.94827 -9.94800 -9.94656 -9.94628 -9.92752 -9.92421 -9.92348 -9.92227 -9.92116 -9.92091 -9.91221 -9.89815 -9.89532 -9.89417 -9.89077 -9.88844 -9.88468 -7.86254 -5.88312 -5.88105 -5.87782 -0.96447 -0.92862 -0.87848 -0.82775 -0.79303 -0.77369 -0.74324 -0.73291 -0.71779 -0.70883 -0.69508 -0.66423 -0.64935 -0.63504 -0.62861 -0.62180 -0.59049 -0.58984 -0.58423 -0.55389 -0.51485 -0.50628 -0.49114 -0.47058 -0.46549 -0.45160 -0.44445 -0.43476 -0.42180 -0.41818 -0.41562 -0.41493 -0.39493 -0.39208 -0.39051 -0.38559 -0.38009 -0.37389 -0.36924 -0.36647 -0.36044 -0.35844 -0.35691 -0.35591 -0.35178 -0.34675 -0.34493 -0.33616 -0.33465 -0.33168 -0.32442 -0.31729 -0.31317 -0.29945 -0.29758 -0.29337 -0.27025 -0.26990 -0.26444 -0.25358 -0.24871 -0.24406 -0.24093 -0.22721 -0.22193 -0.21145 -0.20291 -0.15267 -0.08514 -0.07415 -0.06157 -0.03882 -0.03676 -0.02757 -0.02277 -0.00192 0.01432 0.03611 0.04401 0.05013 0.06763 0.07095 0.07776 0.08587 0.09155 0.09329 0.09964 0.10977 0.11200 0.11925 0.12383 0.13302 0.13413 0.13696 0.13887 0.14115 0.14402 0.15047 0.15696 0.15717 0.16115 0.16164 0.16638 0.16847 0.17034 0.18175 0.18315 0.18803 0.18952 0.19341 0.19593 0.19948 0.20685 0.21345 0.21766 0.22847 0.24066 0.25172 0.25824 0.26312 0.26450 0.26710 0.26812 0.27500 0.28021 0.28424 0.29127 0.29843 0.29949 0.31154 0.31302 0.31441 0.31972 0.32131 0.32804 0.33244 0.33655 0.34142 0.34433 0.35220 0.35606 0.36493 0.36748 0.37585 0.37894 0.38059 0.38339 0.38728 0.39233 0.39725 0.40060 0.40484 0.40914 0.41253 0.41580 0.42942 0.43191 0.44036 0.44253 0.44655 0.45244 0.46045 0.46697 0.47461 0.48471 0.49111 0.49656 0.50585 0.50941 0.51323 0.51443 0.51736 0.53549 0.56782 0.57561 0.58238 0.58475 0.59115 0.59600 0.60324 0.60502 0.61902 0.64195 0.65425 0.66174 0.66567 0.68906 0.70054 0.71139 0.72535 0.73497 0.74571 0.75796 0.77030 0.78503 0.79397 0.81067 0.83646 0.84030 0.84743 0.86432 0.88487 0.89330 0.90508 0.90996 0.91219 0.94728 0.94883 0.95300 0.96821 0.97295 0.98974 0.99689 1.01807 1.02282 1.02389 1.04492 1.05271 1.07066 1.08539 1.09693 1.10520 1.10854 1.12119 1.13649 1.14226 1.15316 1.15743 1.16677 1.18284 1.19199 1.19662 1.20390 1.21547 1.24095 1.24595 1.25083 1.28978 1.30892 1.32021 1.33602 1.36825 1.37590 1.39912 1.42877 1.50061 1.52209 1.75102 5.08873 5.12702 5.15842 7.24052 7.53159 22.24566 22.31539 22.44186 22.48267 22.53392 22.58849 22.59359 22.59649 22.61701 22.63518 22.63642 22.64657 22.65437 22.65934 22.67830 22.69282 22.69908 22.73229 22.74331 22.86205 41.39903 41.43277 41.55788 191.60822 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Br S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.038993 0.933217 -0.331648 -0.516069 -0.520237 0.237025 0.216099 0.203291 0.190898 0.231483 -0.151118 -0.690976 -0.874046 -0.870173 -0.842942 -0.861554 0.467714 -0.808668 -0.093251 -0.703131 -0.211268 -0.216291 -0.171702 -0.160082 -0.204871 0.241967 0.238486 0.237000 0.258784 0.254022 0.254358 0.237870 0.255305 0.278625 0.243144 0.224919 0.243624 0.271169 0.228416 0.233641 0.223838 0.224316 0.239314 0.219486 0.286184 0.289029 0.262514 0.263294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Br S O O O C C C C C C C C C C C C C C C C C C C C 0.038993 0.933217 -0.331648 -0.516069 -0.520237 0.237025 0.216099 0.203291 0.190898 0.231483 -0.151118 -0.210523 -0.124239 -0.122640 -0.096254 -0.118346 0.467714 -0.126873 -0.093251 -0.244331 0.074916 0.072738 0.090812 0.103212 -0.204871 0.00000 1.16850667e+00 -1.13112552e+00 -1.06551784e+00 5.50368079e+02 -1.76279554e+01 2.67225475e+02 -2.77131576e+01 -6.55958852e-01 1.86856599e+02 -9.9363 -2.9439 -2.3904 -0.0008 0.0011 0.0017 7.7583 13.1411 28.2008 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4467 13.0521 28.1684 34.6619 44.1488 47.3532 64.1363 65.8058 83.5678 94.0878 106.2000 111.1213 114.2040 126.3611 135.4147 145.7057 164.1605 167.7161 177.2772 181.5715 202.5787 227.4095 251.6270 268.6081 283.4193 320.3548 330.4063 335.3337 345.4861 349.8006 360.0424 372.8276 387.3634 394.6750 406.9696 424.0515 427.2701 438.4364 441.9626 473.0893 491.3111 506.3267 567.3673 580.1084 602.1099 610.3655 615.8375 683.4992 687.7169 694.1015 703.1181 773.1981 796.8491 827.4780 831.6172 832.0121 832.3881 841.9346 910.5981 937.2162 955.8639 957.9866 962.2129 975.8967 976.4185 983.3361 1000.4252 1017.1607 1022.8868 1027.2753 1029.2834 1043.9342 1050.4751 1053.7683 1054.9283 1061.7921 1080.7133 1095.3579 1104.6860 1121.7386 1177.5289 1197.9770 1230.1891 1259.5443 1281.9626 1290.8558 1312.1652 1357.8820 1372.8456 1373.2810 1376.3012 1387.0671 1391.5050 1392.4546 1397.3476 1400.5734 1425.9111 1431.3618 1444.5328 1445.6570 1447.4538 1460.8470 1467.0181 1469.4716 1472.6727 1475.2257 1481.5146 1489.2157 1500.0290 1507.6366 1535.3772 1560.9701 1578.5786 1587.4107 1672.8084 2960.9484 2972.9242 2973.0061 2973.6821 2977.8880 2980.8279 3011.1493 3033.3291 3053.0699 3055.7699 3056.2416 3060.5379 3088.3819 3097.1149 3104.2192 3107.3630 3108.8942 3117.4834 3156.0832 3159.4894 3176.7432 3180.0308 3199.4507 5.9866 7.0753 5.1049 3.8585 2.9238 4.7317 3.4652 3.2236 7.3118 2.4142 3.6092 4.0979 1.4086 1.3671 7.0282 1.5820 1.4446 1.0535 3.3221 1.7056 4.0675 7.5224 7.9460 3.5903 4.4176 5.5717 4.0766 2.6292 3.4646 5.5996 2.4798 3.0553 8.1246 4.6777 2.8913 3.1089 2.1520 3.9119 6.2007 5.5172 3.8522 3.6588 5.4367 3.2969 2.6584 7.0929 4.5657 6.7478 1.0487 5.4970 4.1862 3.9940 14.3479 2.7072 2.2769 1.3610 1.5725 2.8403 18.3919 1.4575 1.7561 1.4825 1.3260 1.5568 4.5649 1.4432 1.3687 1.4737 1.4678 1.5299 1.9311 5.9385 1.5951 1.8826 1.7167 2.0399 2.0131 2.2625 1.3432 4.3389 1.1244 1.2246 1.9016 6.0417 1.2287 4.6691 2.2728 5.4721 3.6422 3.8826 8.7650 1.2231 1.2486 1.2272 1.2231 1.2156 1.1863 3.2486 1.7189 1.2588 1.1981 1.0486 1.0926 1.0978 1.1638 1.0945 1.0920 1.0616 1.0715 1.0643 4.5913 6.1392 6.0509 8.1638 4.8791 1.0389 1.0493 1.0508 1.0454 1.0401 1.0399 1.0984 1.0967 1.0958 1.0934 1.0948 1.0916 1.0979 1.0629 1.0970 1.0962 1.0965 1.0958 1.0893 1.0893 1.0964 1.0975 1.1143 0.0001 0.0007 0.0024 0.0027 0.0034 0.0063 0.0084 0.0082 0.0301 0.0126 0.0240 0.0298 0.0108 0.0129 0.0759 0.0198 0.0229 0.0175 0.0615 0.0331 0.0983 0.2292 0.2964 0.1526 0.2091 0.3369 0.2622 0.1742 0.2437 0.4037 0.1894 0.2502 0.7183 0.4293 0.2821 0.3294 0.2315 0.4430 0.7136 0.7275 0.5479 0.5527 1.0311 0.6537 0.5678 1.5569 1.0202 1.8573 0.2922 1.5604 1.2193 1.4068 5.3677 1.0922 0.9278 0.5551 0.6419 1.1862 8.9853 0.7543 0.9453 0.8016 0.7233 0.8735 2.5642 0.8222 0.8071 0.8983 0.9049 0.9512 1.2054 3.8131 1.0371 1.2317 1.1256 1.3550 1.3853 1.5994 0.9657 3.2167 0.9186 1.0355 1.6955 5.6473 1.1897 4.5839 2.3056 5.9447 4.0444 4.3141 9.7821 1.3865 1.4245 1.4020 1.4071 1.4049 1.4211 3.9214 2.1133 1.5500 1.4790 1.3185 1.3854 1.3966 1.4871 1.4034 1.4121 1.3871 1.4206 1.4253 6.3770 8.8136 8.8839 12.1205 8.0442 5.3665 5.4643 5.4723 5.4468 5.4342 5.4441 5.8676 5.9455 6.0178 6.0156 6.0248 6.0244 6.1697 6.0072 6.2283 6.2364 6.2441 6.2749 6.3931 6.4068 6.5189 6.5393 6.7203 0.3518 0.3888 0.0924 0.2183 0.0299 0.2011 3.7093 1.6974 1.9903 9.0145 6.5076 2.2695 0.2725 0.4672 17.9678 7.0655 3.3155 0.2998 8.2995 0.2792 15.7401 0.6906 2.3098 36.4481 31.9264 38.5669 21.1487 1.0844 0.0856 1.3090 0.6168 0.7821 11.3335 10.0842 0.0356 4.2804 3.2663 5.8992 45.7124 28.4069 30.4090 76.3751 0.6297 0.1317 0.1782 0.6833 1.9590 46.2042 0.3358 1.9415 7.3339 13.6171 82.4607 0.7114 13.6253 0.9706 42.3562 2.9156 50.9859 28.5455 6.4492 23.8243 0.7212 23.1300 87.2057 11.1728 8.2884 0.9594 4.4396 4.3489 24.7591 79.8221 5.1851 14.4660 2.6129 8.8379 6.4110 2.7680 5.2955 1.1223 29.3088 0.6126 27.4887 124.2954 1.1506 129.7715 68.3231 5.4979 10.7672 2.9667 7.5660 6.1555 31.0914 1.0516 54.9759 0.9646 4.1554 13.2390 70.4905 3.8406 8.0849 18.4882 5.9372 44.5435 18.1340 27.8214 11.7469 2.9170 15.4848 1.6453 0.3615 33.1911 115.4161 0.5730 11.4992 27.7207 25.5081 34.5030 67.7696 11.8147 14.1356 9.7400 26.3717 18.1181 4.8341 20.1708 7.2563 26.1642 5.7498 11.1256 10.3947 3.2357 1.7807 2.3965 2.3655 1.1616 8.3591 28.3482 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.07 0.09 0.01 0.07 -0.09 0.03 0.11 -0.10 -0.03 0.06 -0.08 0.06 0.07 -0.12 -0.01 0.01 0.01 0.03 0.02 0.05 -0.04 0.02 -0.06 0.04 0.05 0.00 -0.03 0.06 -0.10 0.01 0.07 -0.07 -0.02 -0.03 0.06 0.06 0.00 0.13 -0.08 0.01 -0.09 0.08 0.06 0.03 -0.05 0.08 -0.18 -0.08 -0.09 0.09 -0.08 -0.12 0.14 0.01 0.03 -0.05 -0.12 -0.13 0.08 0.05 0.02 -0.05 -0.03 0.01 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