Gaussian 09 GINC-KIMIK2078 CBGUSER 000297878 EM64L-G09RevD.01 21-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 357.9854999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4055.inp" -scrdir="/scratch/" chk=000297878.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 000297878 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 79 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 9 12 4 5 6 8 7 19 9 17 18 10 11 12 20 14 21 15 22 23 24 14 15 16 25 26 27 28 29 1.986 1.9723 1.4546 1.4478 1.7153 1.7208 1.4655 1.0263 1.5429 1.1164 1.1186 1.3994 1.4007 1.5098 1.1159 1.3947 1.0959 1.3937 1.0984 1.1233 1.1052 1.4061 1.4067 1.4913 1.0885 1.0887 1.1022 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 7 6 6 6 9 9 17 3 3 10 1 1 1 7 7 12 8 8 14 8 8 15 2 2 2 9 9 23 14 14 15 10 10 13 11 11 13 13 13 13 27 27 28 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 5 6 8 6 8 8 7 19 19 9 17 18 17 18 18 10 11 11 7 12 20 12 20 20 14 21 21 15 22 22 9 23 24 23 24 24 15 16 16 13 25 25 13 26 26 27 28 29 28 29 29 119.9075 108.6709 108.2457 104.0524 111.165 103.475 122.2336 119.6929 115.1912 113.9243 110.2508 108.3187 109.9742 108.3972 105.6084 120.1793 119.964 119.8497 106.5325 107.9537 105.2123 115.419 110.1116 110.9853 120.2296 120.0776 119.6911 120.2102 120.0446 119.7436 110.018 107.0028 106.4796 112.8894 112.9179 107.1584 119.5348 120.2447 120.2146 120.0766 119.8645 120.0578 120.0938 119.836 120.0687 110.5771 112.6164 112.6462 106.8469 106.8632 106.9368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 19 19 19 6 6 6 17 17 17 18 18 18 3 3 11 11 3 3 10 10 1 1 1 7 7 7 20 20 20 8 8 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 14 15 15 15 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 19 7 19 7 19 10 11 10 11 10 11 9 17 18 9 17 18 1 12 20 1 12 20 1 12 20 14 21 14 21 15 22 15 22 2 23 24 2 23 24 2 23 24 13 25 13 25 13 26 13 26 10 25 10 25 11 26 11 26 27 28 29 27 28 29 -54.0367 105.8156 177.1257 -23.022 60.8491 -139.2986 -161.9743 17.0583 -28.2958 150.7368 82.8361 -98.1313 89.2248 -34.9698 -150.0726 -71.4663 164.3392 49.2363 37.5614 -82.2449 151.1508 161.9046 42.0982 -84.5061 -83.0973 157.0964 30.4921 179.8126 0.2874 0.7789 -178.7463 -179.8889 -0.3441 -0.8531 178.6917 172.8388 -67.7128 54.0344 -68.1372 51.3112 173.0584 58.0226 177.471 -60.7818 -0.2518 -179.8727 179.2753 -0.3457 0.3997 179.9616 -179.1466 0.4154 -0.2023 179.4179 -179.3211 0.2991 0.1282 -179.4327 179.2473 -0.3136 89.8018 -150.7425 -29.6946 -89.311 30.1447 151.1927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 7750 NPrTT= 37472 LenC2= 7212 LenP2D= 23391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 7.08D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00218 0.00376 0.00569 0.00830 0.01114 0.01372 0.01721 0.01791 0.01896 0.02072 0.02086 0.02114 0.02118 0.02128 0.02158 0.04206 0.04678 0.05059 0.05466 0.05652 0.06444 0.06506 0.07307 0.09225 0.10389 0.10752 0.10950 0.11625 0.12386 0.13437 0.14098 0.15091 0.15387 0.15820 0.15927 0.15995 0.15998 0.16001 0.16030 0.16067 0.16203 0.16905 0.17211 0.17565 0.20116 0.22001 0.22527 0.23062 0.23561 0.24031 0.24649 0.24928 0.25581 0.26458 0.29813 0.31264 0.31515 0.31756 0.32219 0.32351 0.33045 0.33142 0.33475 0.33721 0.33777 0.33905 0.34132 0.34629 0.34965 0.34998 0.41314 0.41805 0.42786 0.43242 0.44988 0.45169 0.46089 0.47325 0.61856 0.82028 RFO step: Lambda=-5.70853076D-10. 1 2 3 0.00285745 0.00001414 0.00000000 0.00001366 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.90004 3.86830 3.09141 3.06964 3.49028 3.54954 2.77775 1.95598 2.93210 2.09350 2.09167 2.65522 2.65125 2.88179 2.08343 2.66522 2.06813 2.67164 2.06952 2.08223 2.07509 2.68833 2.68162 2.86728 2.07133 2.07054 2.09167 2.08428 2.08751 2.09851 1.98545 1.86551 1.78877 1.93495 1.76260 2.12042 1.86645 2.01830 2.08387 1.90060 1.84674 1.88018 1.88118 1.85968 2.05968 2.06369 2.15901 1.89684 1.85566 1.78828 2.05892 1.90671 1.93675 2.05174 2.10627 2.12512 2.05087 2.10406 2.12813 1.88031 1.82861 1.81838 1.98776 1.96246 1.97017 2.07297 2.10058 2.10942 2.11567 2.08184 2.08568 2.11605 2.07984 2.08729 1.93337 1.94918 1.94559 1.87641 1.86897 1.88691 -0.78541 1.58496 -3.07838 -0.70801 1.20649 -2.70633 -2.87269 0.22759 -0.55565 2.54463 1.33009 -1.85281 1.50562 -0.66226 -2.65537 -0.80350 -2.97138 1.31870 0.85800 -1.25428 2.79632 3.03571 0.92343 -1.30916 -1.24696 2.92394 0.69136 3.10951 -0.02051 0.01167 -3.11836 -3.11158 0.01349 -0.01383 3.11124 2.89309 -1.36991 0.89936 -1.25673 0.76346 3.03273 0.96153 2.98171 -1.03220 -0.00322 3.14136 3.12667 -0.01193 0.00763 -3.13910 -3.11719 0.01926 -0.00229 3.13631 -3.12149 0.01711 0.00001 -3.13642 3.11909 -0.01734 1.30498 -2.88715 -0.77432 -1.81374 0.27731 2.39014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00007 0.00009 -0.00005 -0.00003 -0.00004 -0.00007 0.00003 0.00000 -0.00009 -0.00011 -0.00038 -0.00040 0.00007 0.00010 0.00036 0.00039 -0.00754 -0.00726 -0.00746 -0.00784 -0.00756 -0.00776 -0.00001 0.00003 -0.00001 -0.00001 -0.00006 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00004 0.00004 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00006 0.00005 -0.00002 -0.00003 -0.00009 0.00006 -0.00008 0.00008 -0.00010 0.00005 -0.00004 -0.00006 -0.00005 -0.00008 -0.00004 -0.00007 0.00012 0.00016 0.00013 -0.00005 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0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00017 0.00004 -0.00019 0.00019 -0.00008 -0.00012 0.00001 0.00008 0.00002 0.00008 0.00003 0.00009 -0.00004 -0.00010 -0.00003 -0.00010 -0.00004 -0.00010 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00003 0.00010 0.00005 -0.00001 -0.00002 -0.00008 0.00003 0.00004 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00007 -0.00003 0.00001 -0.00006 -0.00006 0.00000 0.00000 -0.00011 -0.00015 -0.00049 -0.00053 0.00013 0.00013 0.00050 0.00050 -0.01026 -0.00988 -0.01015 -0.01064 -0.01026 -0.01053 3.90003 3.86830 3.09137 3.06969 3.49027 3.54949 2.77773 1.95598 2.93210 2.09350 2.09167 2.65527 2.65121 2.88178 2.08343 2.66516 2.06813 2.67169 2.06952 2.08223 2.07509 2.68838 2.68156 2.86729 2.07134 2.07053 2.09162 2.08424 2.08760 2.09852 1.98544 1.86552 1.78876 1.93494 1.76261 2.12044 1.86644 2.01834 2.08387 1.90060 1.84675 1.88018 1.88117 1.85967 2.05969 2.06369 2.15901 1.89682 1.85567 1.78830 2.05892 1.90670 1.93675 2.05174 2.10626 2.12513 2.05087 2.10407 2.12812 1.88031 1.82862 1.81841 1.98775 1.96245 1.97015 2.07297 2.10044 2.10956 2.11567 2.08185 2.08566 2.11604 2.07983 2.08730 1.93354 1.94922 1.94540 1.87660 1.86889 1.88678 -0.78539 1.58504 -3.07836 -0.70793 1.20652 -2.70624 -2.87272 0.22749 -0.55568 2.54453 1.33006 -1.85291 1.50565 -0.66223 -2.65535 -0.80352 -2.97140 1.31867 0.85801 -1.25428 2.79634 3.03572 0.92343 -1.30914 -1.24696 2.92394 0.69137 3.10947 -0.02049 0.01170 -3.11826 -3.11153 0.01348 -0.01385 3.11116 2.89312 -1.36987 0.89936 -1.25671 0.76348 3.03272 0.96153 2.98172 -1.03223 -0.00319 3.14143 3.12664 -0.01193 0.00757 -3.13916 -3.11719 0.01926 -0.00240 3.13616 -3.12198 0.01658 0.00014 -3.13629 3.11959 -0.01684 1.29472 -2.89703 -0.78447 -1.82439 0.26705 2.37961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.018366 0.002857 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.231712e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 3 3 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 9 12 4 5 6 8 7 19 9 17 18 10 11 12 20 14 21 15 22 23 24 14 15 16 25 26 27 28 29 2.0638 2.047 1.6359 1.6244 1.847 1.8783 1.4699 1.0351 1.5516 1.1078 1.1069 1.4051 1.403 1.525 1.1025 1.4104 1.0944 1.4138 1.0951 1.1019 1.0981 1.4226 1.4191 1.5173 1.0961 1.0957 1.1069 1.103 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 6 6 6 9 9 17 3 3 10 1 1 1 7 7 12 8 8 14 8 8 15 2 2 2 9 9 23 14 14 15 10 10 13 11 11 13 13 13 13 27 27 28 3 3 3 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 5 6 8 6 8 8 7 19 19 9 17 18 17 18 18 10 11 11 7 12 20 12 20 20 14 21 21 15 22 22 9 23 24 23 24 24 15 16 16 13 25 25 13 26 26 27 28 29 28 29 29 120.2358 113.758 106.8859 102.4892 110.8645 100.9893 121.4913 106.9398 115.6402 119.3968 108.8962 105.8105 107.7265 107.7835 106.5516 118.0112 118.2408 123.7023 108.681 106.3214 102.4609 117.9672 109.2463 110.9677 117.5559 120.6806 121.7602 117.506 120.554 121.9329 107.7337 104.7716 104.1855 113.8903 112.4406 112.8822 118.7724 120.3542 120.8608 121.2187 119.2807 119.5004 121.2406 119.1658 119.593 110.7742 111.6799 111.474 107.5103 107.0842 108.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 8 8 4 4 5 5 6 6 3 3 3 19 19 19 6 6 6 17 17 17 18 18 18 3 3 11 11 3 3 10 10 1 1 1 7 7 7 20 20 20 8 8 21 21 8 8 22 22 15 15 16 16 14 14 16 16 14 14 14 15 15 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 7 19 7 19 7 19 10 11 10 11 10 11 9 17 18 9 17 18 1 12 20 1 12 20 1 12 20 14 21 14 21 15 22 15 22 2 23 24 2 23 24 2 23 24 13 25 13 25 13 26 13 26 10 25 10 25 11 26 11 26 27 28 29 27 28 -45.0006 90.8115 -176.3781 -40.566 69.1267 -155.0612 -164.5928 13.0402 -31.8367 145.7964 76.2087 -106.1583 86.2655 -37.9447 -152.1417 -46.0371 -170.2473 75.5557 49.1597 -71.8651 160.2172 173.9333 52.9086 -75.0091 -71.4457 167.5295 39.6118 178.1619 -1.1754 0.6685 -178.6688 -178.2805 0.7727 -0.7925 178.2608 165.762 -78.4899 51.5296 -72.0051 43.743 173.7625 55.0915 170.8397 -59.1409 -0.1847 179.9865 179.1451 -0.6838 0.4374 -179.857 -178.602 1.1036 -0.1312 179.6972 -178.8482 0.9803 0.0007 -179.7037 178.7109 -0.9935 74.7701 -165.4215 -44.3652 -103.9197 15.8887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 357.9854999999999 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666385 0.000000 4.075657 4.664490 0.000000 3.957853 3.981387 1.454564 0.000000 4.673674 6.088820 1.447836 2.512382 0.000000 2.945990 4.433998 1.715338 2.579854 2.498931 0.000000 2.840589 3.399932 2.787798 3.194782 3.886068 1.465527 0.000000 5.409505 4.702348 1.720815 2.577660 2.618500 2.698007 3.273304 0.000000 1.986028 2.864968 3.616082 3.433317 4.726640 2.522387 1.542944 4.417702 0.000000 6.341900 5.932116 2.709330 3.852593 3.015798 3.423094 4.112175 1.399355 5.467734 0.000000 5.921193 3.964730 2.707593 2.906222 3.849227 3.575054 3.654799 1.400738 4.563669 2.423113 0.000000 2.841212 1.972255 3.722770 2.965725 4.970088 3.304421 2.580723 4.472109 1.509828 5.748002 4.284697 0.000000 7.913663 5.949229 4.524738 5.165762 5.224514 5.203743 5.315996 2.803936 6.538655 2.426533 2.426435 6.535445 0.000000 7.537135 6.466465 4.006354 4.982275 4.388122 4.642785 5.062450 2.422516 6.438451 1.394698 2.798788 6.659552 1.406133 0.000000 7.184253 4.719595 4.004365 4.289725 4.998859 4.754956 4.695802 2.422653 5.686845 2.798602 1.393743 5.441591 1.406730 2.430281 0.000000 9.318912 6.993930 6.015954 6.613405 6.674966 6.637413 6.637951 4.295177 7.847875 3.792612 3.792035 7.825782 1.491274 2.512674 2.512808 0.000000 3.836757 2.875625 2.892595 3.222867 4.177079 2.127589 1.116370 2.803400 2.191747 3.698062 2.838002 2.730243 4.446429 4.426786 3.734454 5.707106 0.000000 3.212950 4.140051 3.656213 4.265842 4.556245 2.104680 1.118646 3.981475 2.172904 4.530530 4.436984 3.482143 5.716804 5.373900 5.293371 6.937442 1.780356 0.000000 2.647860 5.241150 2.395769 3.255162 2.663561 1.026287 2.116933 3.570207 2.900010 4.096204 4.565749 3.877523 6.075337 5.364806 5.731111 7.497564 3.011805 2.404704 0.000000 2.520402 3.025657 4.659162 4.518805 5.766089 3.421482 2.193127 5.286019 1.115851 6.254370 5.322645 2.175181 7.132230 7.107535 6.299029 8.340526 2.704629 2.346222 3.707473 0.000000 6.333167 6.676983 2.864872 4.208341 2.669292 3.430717 4.386678 2.167112 5.770027 1.095910 3.417491 6.221760 3.418330 2.158788 3.894449 4.669881 4.231806 4.686468 3.848687 6.578823 0.000000 5.557761 3.134944 2.861557 2.507239 4.163343 3.696934 3.592204 2.170035 4.135414 3.419332 1.098360 3.535389 3.420937 3.897072 2.160525 4.671778 2.807097 4.524446 4.697775 4.901568 4.325772 0.000000 3.115379 2.539150 2.992587 1.960325 4.197480 3.068739 2.831441 3.890524 2.204706 5.232931 3.778680 1.123307 6.155358 6.222275 5.055863 7.510923 2.932264 3.896691 3.696329 3.133044 5.691700 2.999190 0.000000 2.976821 2.519516 4.638720 3.727178 5.779115 4.221481 3.545100 5.520882 2.191045 6.814825 5.312005 1.105210 7.601686 7.748653 6.461186 8.874790 3.800265 4.338364 4.637394 2.561462 7.253503 4.480234 1.793271 0.000000 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6.981498 7.004967 4.828645 8.321796 4.063813 4.560633 8.474895 2.166543 2.691166 3.397674 1.099035 6.140465 7.147808 7.760116 8.761782 4.768367 5.514981 8.214763 9.550673 2.494906 3.724705 1.767917 1.766277 0.000000 0.3867927 0.1916441 0.1415732 -9.96395 -9.95279 -9.94938 -9.94336 -9.93876 -9.93710 -9.92882 -9.92778 -9.90881 -7.93996 -5.95974 -5.95713 -5.95548 -1.09669 -0.97187 -0.86157 -0.82353 -0.79466 -0.75883 -0.75250 -0.71020 -0.69482 -0.67901 -0.64155 -0.60752 -0.58324 -0.56029 -0.54301 -0.52678 -0.47378 -0.46200 -0.45320 -0.44716 -0.43719 -0.42615 -0.42001 -0.40465 -0.40198 -0.39930 -0.38719 -0.36179 -0.36076 -0.35207 -0.35128 -0.34437 -0.32998 -0.32576 -0.29286 -0.28109 -0.27159 -0.26394 -0.26261 -0.25817 -0.25561 -0.25440 -0.25285 -0.24801 -0.21635 -0.08170 -0.07504 -0.06378 -0.02953 -0.00334 0.01764 0.02580 0.03340 0.03558 0.04719 0.05465 0.06160 0.06429 0.07741 0.08320 0.09047 0.09718 0.10672 0.11443 0.11995 0.12460 0.13840 0.14402 0.14567 0.14982 0.15691 0.16399 0.17094 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152.2252 172.5851 20.6192 264.5840 59.4137 273.7641 -1021.9398 -1145.3153 -466.6348 73.5176 39.5250 46.7494 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 0 357.9854999999999 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759752 0.000000 4.595199 4.644634 0.000000 4.683235 3.815577 1.635903 0.000000 5.250040 6.214687 1.624383 2.826845 0.000000 3.285878 4.490257 1.846977 2.919256 2.710640 0.000000 2.952648 3.507241 2.899720 3.446325 4.105105 1.469923 0.000000 5.975535 4.898519 1.878333 2.826551 2.887928 2.874388 3.487414 0.000000 2.063815 2.901290 3.774538 3.716509 4.984832 2.609054 1.551602 4.686824 0.000000 6.756177 6.156073 2.825133 4.100466 3.218334 3.479610 4.236500 1.405082 5.638778 0.000000 6.545339 4.303431 2.826727 3.051687 4.083341 3.799883 3.968336 1.402981 4.935044 2.475940 0.000000 2.890295 2.047014 3.811760 3.093068 5.132460 3.363072 2.636724 4.805762 1.524976 6.009438 4.775675 0.000000 8.431995 6.414235 4.675712 5.379120 5.455075 5.371359 5.595869 2.797879 6.863163 2.468360 2.468485 7.025033 0.000000 7.958136 6.803856 4.135218 5.215934 4.590363 4.729662 5.239640 2.407678 6.654767 1.410372 2.837277 7.009756 1.422601 0.000000 7.783633 5.211375 4.138840 4.452336 5.228705 4.968584 5.028620 2.408156 6.078454 2.836891 1.413769 6.000969 1.419050 2.445581 0.000000 9.849096 7.560335 6.192552 6.843835 6.917862 6.829155 6.956070 4.315045 8.213065 3.854267 3.859257 8.383336 1.517301 2.550996 2.554372 0.000000 3.942222 2.999843 2.962960 3.371730 4.395852 2.107774 1.107831 2.995364 2.163674 3.849359 3.157860 2.827451 4.774238 4.649907 4.103245 6.080677 0.000000 3.182436 4.305744 3.750713 4.511462 4.747939 2.066978 1.106863 4.135563 2.163719 4.591306 4.698378 3.533021 5.943336 5.489245 5.578065 7.205912 1.775128 0.000000 2.804050 5.123184 2.365737 3.338706 2.712750 1.035062 2.132782 3.738243 2.850636 4.240202 4.740800 3.641715 6.309691 5.558749 5.946522 7.774128 3.013304 2.536700 0.000000 2.541018 3.005139 4.770259 4.719562 6.013872 3.490496 2.179620 5.448761 1.102504 6.335727 5.568568 2.178150 7.336957 7.219132 6.565069 8.584733 2.588765 2.362277 3.763794 0.000000 6.633244 6.795899 2.934723 4.443276 2.819705 3.385614 4.398333 2.177438 5.828857 1.094406 3.458794 6.344509 3.468263 2.193577 3.931018 4.742994 4.276557 4.635481 3.930876 6.572449 0.000000 6.253269 3.490415 2.936087 2.560475 4.361285 3.945981 3.938523 2.174816 4.576106 3.458847 1.095145 4.111614 3.469560 3.931992 2.199077 4.751423 3.132257 4.824636 4.832991 5.216008 4.347812 0.000000 3.263469 2.560188 3.068495 2.101690 4.324516 3.103611 2.860420 4.264651 2.213750 5.526299 4.312511 1.101871 6.675992 6.605999 5.645127 8.093887 3.027914 3.905074 3.356899 3.117611 5.839707 3.624307 0.000000 2.970370 2.549073 4.784743 3.932046 5.989930 4.307319 3.579364 5.882790 2.193125 7.093491 5.820941 1.098090 8.100011 8.106423 7.035873 9.441215 3.860626 4.349195 4.413027 2.547043 7.395153 5.084223 1.833267 0.000000 8.694908 7.833178 4.993477 6.199144 5.203778 5.455960 6.026634 3.404312 7.505626 2.168583 3.933368 7.977896 2.181956 1.096099 3.439267 2.752211 5.519292 6.131704 6.204020 8.039180 2.522672 5.028027 7.592185 9.074862 0.000000 8.406933 5.227638 4.996553 5.028126 6.180135 5.818979 5.696051 3.403336 6.577268 3.932569 2.170041 6.347161 2.179423 3.440078 1.095683 2.760750 4.683983 6.270708 6.810894 6.969498 5.026655 2.527201 6.056923 7.314584 4.346768 0.000000 10.594278 8.359169 6.645287 7.279338 7.191395 7.484350 7.765974 4.810067 9.027710 4.268011 4.421354 9.121394 2.172257 2.970030 3.181097 1.106863 6.934724 8.072710 8.382150 9.479995 5.075312 5.300817 8.726581 10.179355 2.995549 3.361536 0.000000 10.149706 7.370484 6.688032 7.129263 7.593213 7.304978 7.245733 4.837523 8.376771 4.640424 4.084937 8.445183 2.180633 3.461466 2.677562 1.102951 6.271964 7.530417 8.295458 8.662926 5.612692 4.796719 8.226597 9.459470 3.804236 2.436732 1.782211 0.000000 10.097973 8.105335 6.687497 7.511317 7.346616 7.085033 7.178017 4.834652 8.515665 4.150151 4.577743 8.865374 2.179373 2.780678 3.375055 1.104665 6.354750 7.260854 8.008707 8.813063 4.894748 5.525870 8.656390 9.933572 2.633937 3.668748 1.778719 1.787264 0.000000 0.3730929 0.1634568 0.1289514 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= 194 194 194 195 195 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7750 NPrTT= 37472 LenC2= 7140 LenP2D= 22836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 8.35D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 191 192 193 193 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1017.25544459502 -1017.23444295969 0.021001635329 -1017.63590542536 -0.401462465670 -1017.69561646115 -0.059711035789 -1017.78870138682 -0.093084925667 -1017.79262340929 -0.003922022474 -1017.79316550113 -0.000542091837 -1017.79343993710 -0.000274435974 -1017.79344346697 -0.000003529870 -1017.79344448474 -0.000001017771 -1017.79344458255 -0.000000097803 -1017.79344459153 -0.000000008983 -1017.79344459210 -0.000000000566 -1017.79344459223 -0.000000000136 -1017.79344459224 -0.000000000008 -1017.79344459223 0.000000000005 -1017.79344459 16 9.977156621705e+02 -4.846060568841e+03 1.597091971769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329267. IVT= 136208 IEndB= 136208 NGot= 402653184 MDV= 216146506 LenX= 216146506 LenY= 216107649 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.53863317e+00 1.84412979e+00 -3.99738091e-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 35 35 16 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021930817 -0.004401541 0.008203383 0.007466775 0.007952446 -0.015048469 0.012893231 0.111269844 0.000083005 -0.081931056 -0.081221314 -0.132146405 0.033026060 -0.091994811 0.155060894 -0.008577876 0.045345608 0.004437327 0.008410262 0.007536097 0.007560474 0.051879947 0.023637956 -0.024740021 0.001715084 0.018759262 -0.008264902 -0.002328297 -0.002403560 0.018652890 -0.015832597 -0.005454466 -0.010523049 -0.012153262 -0.032494671 0.004454905 0.003960488 0.004230848 -0.003505949 0.000003412 -0.000817862 0.000731567 0.002312923 0.000390839 -0.000322286 0.011951833 0.005046549 -0.005292163 -0.005147367 -0.001931374 0.003344124 0.000544333 -0.007476209 -0.002327700 0.006978557 -0.008963389 -0.001046620 0.002959262 -0.006858528 0.001604446 -0.001605417 -0.000718133 -0.000055562 0.000931990 -0.000406175 0.002080698 -0.002906581 0.013672411 -0.000858624 0.001455231 0.005694514 0.000264543 0.003317050 0.001349437 0.002622465 0.000338890 0.000902450 -0.004186348 0.002793016 -0.002383009 -0.000964149 -0.001622384 0.000614110 -0.003164517 0.001097308 0.001122672 0.003346043 0.155060894 0.031674099 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1017.87008336274 -1017.87011029117 -0.000026928426 -1017.87010999937 0.000000291796 -1017.87011030802 -0.000000308650 -1017.87011031003 -0.000000002002 -1017.87011031061 -0.000000000583 -1017.87011031077 -0.000000000158 -1017.87011031075 0.000000000020 -1017.87011031078 -0.000000000030 -1017.87011031 9 9.960740246715e+02 -4.737012363148e+03 1.543875354821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329267. IVT= 136208 IEndB= 136208 NGot= 402653184 MDV= 216146506 LenX= 216146506 LenY= 216107649 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.311911 -18.772046 -18.770765 -14.042454 -9.991042 -9.971649 -9.967948 -9.964834 -9.948729 -9.943668 -9.942469 -9.935052 -9.934598 -9.913699 -7.902552 -5.922212 -5.921089 -5.919653 -0.984112 -0.886729 -0.852192 -0.816216 -0.787574 -0.748305 -0.740913 -0.709299 -0.696666 -0.671619 -0.643809 -0.613280 -0.582650 -0.558674 -0.545128 -0.500247 -0.474538 -0.459393 -0.456293 -0.447792 -0.433657 -0.422077 -0.413309 -0.407497 -0.401828 -0.396472 -0.385070 -0.375352 -0.363425 -0.358809 -0.348456 -0.343319 -0.330021 -0.326033 -0.275187 -0.267637 -0.264143 -0.260003 -0.258749 -0.256707 -0.255980 -0.251420 -0.245934 -0.244682 -0.225884 -0.098482 -0.093747 -0.084170 -0.068935 -0.047033 -0.023841 -0.007031 0.005740 0.021066 0.025709 0.033138 0.045642 0.055231 0.060043 0.067680 0.077566 0.087689 0.096198 0.105330 0.115523 0.119893 0.126113 0.135050 0.139283 0.148003 0.151499 0.156272 0.162710 0.176200 0.178509 0.182948 0.187671 0.201462 0.203134 0.228817 0.244834 0.259974 0.263307 0.279884 0.281472 0.294100 0.306282 0.314696 0.315737 0.321871 0.328171 0.331171 0.345197 0.348345 0.358549 0.363668 0.367722 0.373001 0.377949 0.385387 0.395354 0.402220 0.407999 0.418800 0.427014 0.436409 0.443867 0.458924 0.460382 0.466794 0.474874 0.482938 0.502248 0.515162 0.531335 0.542050 0.587507 0.592431 0.598177 0.608072 0.614031 0.642793 0.670785 0.688134 0.711376 0.726746 0.736522 0.755857 0.800532 0.810116 0.837882 0.852590 0.871653 0.890104 0.905345 0.921620 0.943907 0.958594 0.965007 0.989717 0.992738 1.016252 1.035547 1.055374 1.066661 1.082149 1.108224 1.120501 1.152570 1.181793 1.214588 1.237116 1.254431 1.317045 1.367205 1.427673 1.454817 1.563467 5.058525 5.069778 5.129457 5.732945 7.129660 7.386019 22.268764 22.426929 22.502277 22.547654 22.563012 22.588351 22.591997 22.630476 22.676319 22.754317 31.422528 41.434041 41.444905 191.627423 121.098318 29.118562 29.118774 22.047553 15.959564 15.958452 15.953188 15.957332 15.956757 15.954564 15.954396 15.954926 15.954967 15.955909 18.407926 17.470744 17.475704 17.477305 2.552719 2.844364 1.860404 1.526724 1.104905 0.644380 1.635097 1.623922 1.328919 1.764116 1.436702 2.001824 1.465658 1.416816 1.487788 1.394786 1.854071 1.036968 1.458827 1.325372 1.582072 1.163802 1.521140 1.186479 2.274158 0.934704 1.147582 1.269374 1.185668 1.206940 1.076571 1.538235 1.347356 0.945007 1.843049 0.866686 0.989289 1.514880 1.294550 1.058413 1.059183 1.317677 2.037531 2.108988 2.028372 1.305869 3.070126 2.042241 1.393364 1.340766 2.612267 2.681622 2.783766 0.565248 0.412752 0.485352 0.438416 0.313900 0.579849 1.712108 0.997174 1.192966 1.185661 1.212076 1.143712 1.226547 1.220472 1.199466 1.263904 1.228097 1.330824 1.261300 1.047300 1.342411 1.247881 0.974198 1.037114 1.273277 1.277106 1.406135 1.096803 1.456665 1.219940 1.458560 1.652854 1.704816 1.703728 1.814964 1.813698 1.760456 1.281032 1.887584 1.525928 1.834597 1.715500 1.800316 1.732244 1.502535 1.950689 2.143450 1.995706 1.572047 1.740159 1.692863 1.629017 1.600208 1.478062 1.451212 1.942792 1.653974 1.826506 1.886783 1.495401 1.564351 2.148485 2.123264 2.555632 2.807151 2.816143 2.522713 2.314824 1.918134 2.489415 2.537196 2.434393 2.415244 2.314706 2.370279 2.771277 2.557547 2.735274 2.712691 3.059335 2.826559 2.920257 2.924592 3.035473 3.035589 3.063757 2.912401 3.130639 2.947890 2.823274 2.690654 2.991535 2.761589 2.697336 2.794654 2.613242 2.926142 2.837111 2.779982 2.626807 3.097143 3.193342 3.413815 4.317453 4.687461 13.807166 13.880404 13.851296 2.946372 3.341210 29.707345 57.407646 57.405172 57.411352 57.407744 57.394306 57.393032 57.380149 57.383745 57.395915 57.383117 80.073419 105.854078 105.852667 495.409821 9.960740246715D+02 PT6100.500S 2018-04-21T06:28:22.000+02:00 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 Br Br S O O N C C C C C C C C C C H H H H H H H H H H H 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0.21886 0.01612 0.01017 -0.11329 0.46189 0.00695 -0.44418 -0.17237 -0.39245 -0.07242 0.07612 -0.27440 -0.12839 -0.40637 0.03208 -0.12527 -0.03949 0.11638 -0.11844 0.03030 0.22447 -0.00317 -0.04278 0.14210 0.42052 0.35102 0.37282 -0.06256 0.42864 0.10164 0.14300 0.06541 -0.16940 -0.18856 0.15578 0.04412 0.05675 -0.03019 -0.12733 -0.33432 -0.12152 0.17058 -0.05845 -0.02284 0.31414 -1.29265 0.45505 0.13940 0.43258 0.00105 -0.36864 0.06937 0.24415 0.21335 -0.17939 -1.23200 -1.74165 -0.73436 -0.18562 0.23470 -0.05726 0.03765 0.02855 -0.08751 0.26656 0.66008 0.02205 0.01039 0.02127 0.05270 0.01438 -0.03321 -0.01240 0.01186 -0.01382 -0.00112 -0.03932 -0.06324 -0.00077 0.01740 -0.00397 -0.00145 -0.08121 0.05205 -0.10263 0.00209 -0.00370 -0.00009 0.00398 -0.00408 -0.00749 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21595 0.76835 1.17669 1.34142 1.12764 0.41113 0.53294 0.36003 0.02122 0.02708 0.02275 1.21426 0.76717 1.27322 1.31641 1.06157 0.48461 0.52369 0.31358 0.02662 0.02836 0.01909 0.74105 1.22735 0.97810 1.00476 1.14353 0.58328 1.79793 1.79577 1.79665 0.20946 0.20967 0.20787 0.70697 0.67956 0.70893 0.50734 0.45644 0.28830 1.13284 0.85893 0.97634 1.01505 1.15932 1.14087 0.96873 0.46121 0.46000 0.35917 1.13288 0.85887 0.98174 1.01596 1.21998 1.12206 0.91671 0.49864 0.43305 0.34237 1.15961 0.83073 0.84644 0.81610 1.09549 0.89904 0.97514 0.39738 0.22712 0.26274 1.17432 0.81426 0.73247 0.62213 0.87410 0.85624 0.90531 0.06737 0.09915 0.18463 1.17444 0.81390 0.74948 0.57789 0.80212 0.84158 0.93272 0.02229 0.20038 -0.06529 1.17462 0.81398 0.73491 0.73274 0.80939 0.93021 0.77033 0.10939 0.22668 0.11012 1.17439 0.81404 0.75685 0.53930 0.88092 0.77079 0.95972 -0.00156 0.16140 0.18327 1.17439 0.81401 0.75667 0.54549 0.91801 0.77533 0.91830 0.11180 0.19411 0.03184 1.17449 0.81406 0.73209 0.82581 0.92426 0.92903 0.72709 0.25566 0.17109 0.09287 1.17447 0.81404 0.76329 0.38924 0.88414 0.75857 0.91480 -0.07232 0.14898 -0.22427 1.17440 0.81406 0.75314 0.55519 0.89933 0.78804 0.92248 0.14954 0.22688 0.05798 1.17440 0.81405 0.75368 0.55385 0.88227 0.78553 0.94067 0.07303 0.21645 0.19336 1.17418 0.81433 0.72338 0.73435 0.88451 0.92029 0.93085 0.16196 0.21523 0.23905 0.50490 0.23500 0.50763 0.22018 0.48221 0.18170 0.50858 0.17328 0.50762 0.20865 0.50466 0.19530 0.49483 0.14996 0.50802 0.18263 0.51386 0.24077 0.51411 0.23821 0.50536 0.25009 0.51020 0.25931 0.50786 0.25903 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 Br Br S O O N C C C C C C C C C C H H H H H H H H H H H H H -0.005190 -0.028571 0.957040 -0.532472 -0.522262 -0.509784 -0.329990 -0.049500 -0.412368 -0.239121 -0.239957 -0.646438 0.449055 -0.341034 -0.387305 -0.798147 0.260103 0.272193 0.336094 0.318143 0.283723 0.300033 0.355204 0.309354 0.245363 0.247681 0.244554 0.230488 0.233111 0.00000 1.47737424e+00 1.94711265e+00 -4.60392046e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7551 4.9491 -1.1702 6.3217 -106.7635 -131.3720 -126.7359 0.8665 -3.3872 4.6664 14.8603 -9.7482 -5.1121 0.8665 -3.3872 4.6664 302.9015 -10.5090 -12.6056 76.1274 1.3282 -8.5126 102.2295 -0.3676 -13.8145 -0.6619 -5871.4437 -913.9342 -1785.2580 259.0397 197.4620 88.7604 197.3584 89.2146 193.6017 -1171.4012 -1291.7322 -493.1197 38.7066 58.5650 68.9461 0 -1017.8701103 2.454E-9 3.132E-6 11.048298,-7.2475611,-3.8007369,0.6442402,-2.5183278,3.4693837 C01 [X(C10H13Br2N1O2S1)] 1.4773742 1.9471126 -0.460392 @ 0.000002258 -0.000001668 0.000003624 -0.000000039 0.000006196 0.000001481 0.000004939 0.000003837 -0.000004994 -0.000000538 0.000000888 -0.000003002 0.000001023 -0.000005822 -0.000003304 -0.000006660 -0.000003041 -0.000001614 0.000007642 -0.000004250 0.000008713 -0.000005020 -0.000002245 0.000001681 -0.000005125 -0.000000542 0.000002076 -0.000001218 -0.000003966 -0.000001786 0.000003652 0.000003404 -0.000005579 0.000001585 0.000004084 0.000000767 0.000001454 0.000000101 0.000004410 0.000001252 -0.000000545 -0.000003459 -0.000004654 0.000001126 -0.000001697 0.000002966 -0.000002884 -0.000001372 -0.000000493 0.000000129 0.000001675 0.000000943 -0.000001251 0.000003123 0.000001903 -0.000005106 -0.000000657 0.000000583 0.000000752 0.000005445 0.000001033 -0.000004699 -0.000001760 -0.000001429 0.000002974 -0.000001564 -0.000000898 0.000002046 -0.000000042 -0.000000787 0.000001622 0.000003109 0.000000933 -0.000004459 -0.000001250 -0.000000734 0.000004031 -0.000001572 -0.000001326 0.000002982 -0.000002395 -0.000001374 0.000004717 -0.000000844 -0.000001870 0.000001587 0.000000785 357.9854999999999 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000297878 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13Br2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.9854999999999 0 1 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5220.inp" -scrdir="/scratch/" chk=000297878-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 000297878 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 79 79 32 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 14.0030740 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 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000347 0.000070 0.098519 0.025989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.609348e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1179.1928750555 196 438 196 63 63 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 29 29 29 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 0 357.9854999999999 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759751 0.000000 4.595198 4.644633 0.000000 4.683234 3.815577 1.635903 0.000000 5.250040 6.214687 1.624384 2.826845 0.000000 3.285878 4.490257 1.846977 2.919256 2.710640 0.000000 2.952648 3.507241 2.899720 3.446325 4.105105 1.469924 0.000000 5.975535 4.898519 1.878333 2.826551 2.887928 2.874389 3.487415 0.000000 2.063815 2.901289 3.774537 3.716509 4.984832 2.609054 1.551602 4.686824 0.000000 6.756177 6.156073 2.825132 4.100467 3.218334 3.479611 4.236500 1.405083 5.638778 0.000000 6.545338 4.303431 2.826727 3.051687 4.083341 3.799883 3.968335 1.402981 4.935043 2.475940 0.000000 2.890294 2.047014 3.811760 3.093069 5.132460 3.363072 2.636725 4.805763 1.524976 6.009439 4.775675 0.000000 8.431994 6.414234 4.675712 5.379120 5.455074 5.371359 5.595869 2.797878 6.863162 2.468359 2.468485 7.025033 0.000000 7.958135 6.803855 4.135218 5.215934 4.590363 4.729662 5.239639 2.407678 6.654766 1.410372 2.837278 7.009756 1.422601 0.000000 7.783633 5.211376 4.138839 4.452336 5.228705 4.968585 5.028620 2.408155 6.078454 2.836891 1.413769 6.000969 1.419049 2.445580 0.000000 9.849096 7.560335 6.192552 6.843836 6.917862 6.829155 6.956070 4.315045 8.213064 3.854268 3.859257 8.383337 1.517302 2.550996 2.554371 0.000000 3.942222 2.999842 2.962960 3.371730 4.395852 2.107774 1.107831 2.995365 2.163673 3.849360 3.157860 2.827451 4.774238 4.649907 4.103246 6.080677 0.000000 3.182435 4.305743 3.750713 4.511462 4.747939 2.066978 1.106863 4.135564 2.163719 4.591306 4.698379 3.533021 5.943336 5.489245 5.578065 7.205913 1.775128 0.000000 2.804049 5.123183 2.365737 3.338705 2.712751 1.035062 2.132782 3.738243 2.850636 4.240202 4.740800 3.641715 6.309690 5.558749 5.946522 7.774128 3.013304 2.536700 0.000000 2.541017 3.005139 4.770259 4.719563 6.013872 3.490497 2.179621 5.448762 1.102505 6.335727 5.568568 2.178151 7.336957 7.219132 6.565069 8.584733 2.588765 2.362276 3.763794 0.000000 6.633244 6.795899 2.934723 4.443277 2.819705 3.385613 4.398333 2.177439 5.828856 1.094406 3.458795 6.344510 3.468263 2.193578 3.931018 4.742994 4.276557 4.635481 3.930876 6.572449 0.000000 6.253269 3.490415 2.936087 2.560476 4.361285 3.945981 3.938524 2.174816 4.576106 3.458847 1.095144 4.111615 3.469559 3.931992 2.199077 4.751423 3.132257 4.824636 4.832991 5.216009 4.347812 0.000000 3.263468 2.560188 3.068495 2.101690 4.324517 3.103612 2.860421 4.264651 2.213750 5.526299 4.312511 1.101871 6.675992 6.605999 5.645127 8.093888 3.027914 3.905074 3.356899 3.117611 5.839708 3.624307 0.000000 2.970370 2.549073 4.784744 3.932047 5.989931 4.307319 3.579365 5.882791 2.193125 7.093492 5.820941 1.098090 8.100011 8.106423 7.035874 9.441215 3.860626 4.349195 4.413027 2.547044 7.395153 5.084224 1.833267 0.000000 8.694908 7.833177 4.993476 6.199143 5.203778 5.455960 6.026634 3.404312 7.505626 2.168582 3.933368 7.977896 2.181956 1.096099 3.439266 2.752211 5.519292 6.131704 6.204020 8.039179 2.522672 5.028027 7.592185 9.074862 0.000000 8.406933 5.227638 4.996553 5.028127 6.180135 5.818980 5.696051 3.403337 6.577268 3.932570 2.170042 6.347162 2.179423 3.440078 1.095684 2.760750 4.683983 6.270709 6.810894 6.969498 5.026656 2.527202 6.056923 7.314584 4.346768 0.000000 10.594278 8.359170 6.645287 7.279338 7.191395 7.484351 7.765974 4.810067 9.027709 4.268011 4.421354 9.121395 2.172258 2.970030 3.181096 1.106863 6.934724 8.072711 8.382151 9.479996 5.075313 5.300817 8.726581 10.179356 2.995550 3.361536 0.000000 10.149705 7.370484 6.688032 7.129263 7.593213 7.304979 7.245732 4.837523 8.376771 4.640424 4.084937 8.445183 2.180634 3.461466 2.677562 1.102951 6.271964 7.530417 8.295459 8.662927 5.612692 4.796719 8.226597 9.459471 3.804236 2.436732 1.782212 0.000000 10.097972 8.105335 6.687496 7.511317 7.346616 7.085033 7.178017 4.834652 8.515664 4.150151 4.577743 8.865374 2.179373 2.780677 3.375054 1.104665 6.354750 7.260854 8.008707 8.813063 4.894748 5.525870 8.656390 9.933572 2.633936 3.668748 1.778719 1.787265 0.000000 C10H13Br2NO2S 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 0 357.9854999999999 AuxInfo=1/0/N:16,14,15,10,11,12,7,13,9,8,2,1,6,4,5,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,14.1,15.1/rA:29BrBrSO1O1NCC3CC3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s1s7;s8;s8;s2s9;;s10s13;s11s13;s13;s7;s7;s6;s9;s10;s11;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3730930 0.1634568 0.1289515 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= 7750 NPrTT= 37472 LenC2= 7140 LenP2D= 22836. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 196 RedAO= T EigKep= 8.35D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1017.28989495433 -1016.85137748222 0.438517472117 -1017.33994365934 -0.488566177126 -1017.62608704466 -0.286143385315 -1017.84765061428 -0.221563569621 -1017.86127443936 -0.013623825087 -1017.86658654267 -0.005312103311 -1017.86972690836 -0.003140365681 -1017.87002443987 -0.000297531516 -1017.87005588467 -0.000031444801 -1017.87005766252 -0.000001777852 -1017.87005780674 -0.000000144215 -1017.87005783864 -0.000000031904 -1017.87005784021 -0.000000001563 -1017.87005784039 -0.000000000178 -1017.87005784040 -0.000000000015 -1017.87005784045 -0.000000000053 -1017.87005784 17 9.960742863098e+02 -4.737013026118e+03 1.543875806912e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329587. IVT= 136528 IEndB= 136528 NGot= 402653184 MDV= 216146186 LenX= 216146186 LenY= 216107329 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652694 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201868. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 9.31D-15 1.11D-09 XBig12= 3.95D+02 6.58D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.31D-15 1.11D-09 XBig12= 2.13D+02 2.98D+00. 87 vectors produced by pass 2 Test12= 9.31D-15 1.11D-09 XBig12= 6.36D-01 1.04D-01. 87 vectors produced by pass 3 Test12= 9.31D-15 1.11D-09 XBig12= 3.66D-04 2.17D-03. 67 vectors produced by pass 4 Test12= 9.31D-15 1.11D-09 XBig12= 5.04D-08 2.56D-05. 9 vectors produced by pass 5 Test12= 9.31D-15 1.11D-09 XBig12= 4.89D-12 2.36D-07. 3 vectors produced by pass 6 Test12= 9.31D-15 1.11D-09 XBig12= 1.31D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 428 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.703 -34.364 193.115 18.245 4.275 120.380 354.950 -70.252 433.345 46.124 24.932 247.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.400S 2018-04-21T06:35:49.000+02:00 -88.31190 -18.77203 -18.77076 -14.04242 -9.99105 -9.97165 -9.96795 -9.96483 -9.94873 -9.94366 -9.94247 -9.93505 -9.93460 -9.91370 -7.90254 -5.92220 -5.92108 -5.91964 -0.98411 -0.88672 -0.85218 -0.81622 -0.78757 -0.74830 -0.74091 -0.70930 -0.69667 -0.67162 -0.64381 -0.61328 -0.58265 -0.55867 -0.54513 -0.50024 -0.47453 -0.45940 -0.45629 -0.44779 -0.43366 -0.42208 -0.41330 -0.40750 -0.40182 -0.39647 -0.38507 -0.37535 -0.36342 -0.35881 -0.34845 -0.34332 -0.33002 -0.32604 -0.27517 -0.26764 -0.26415 -0.26000 -0.25875 -0.25670 -0.25598 -0.25141 -0.24593 -0.24467 -0.22587 -0.09849 -0.09374 -0.08417 -0.06893 -0.04704 -0.02383 -0.00702 0.00576 0.02109 0.02569 0.03312 0.04565 0.05529 0.06006 0.06768 0.07757 0.08769 0.09620 0.10533 0.11553 0.11989 0.12612 0.13505 0.13929 0.14801 0.15151 0.15628 0.16272 0.17622 0.17850 0.18296 0.18768 0.20146 0.20314 0.22883 0.24484 0.25999 0.26332 0.27989 0.28148 0.29412 0.30632 0.31471 0.31576 0.32188 0.32816 0.33119 0.34520 0.34834 0.35855 0.36367 0.36774 0.37304 0.37793 0.38537 0.39534 0.40226 0.40800 0.41881 0.42707 0.43637 0.44384 0.45891 0.46041 0.46679 0.47488 0.48294 0.50228 0.51521 0.53137 0.54207 0.58751 0.59245 0.59816 0.60807 0.61405 0.64275 0.67081 0.68813 0.71137 0.72670 0.73648 0.75586 0.80055 0.81013 0.83792 0.85258 0.87165 0.89011 0.90535 0.92162 0.94391 0.95859 0.96503 0.98969 0.99273 1.01624 1.03556 1.05538 1.06667 1.08215 1.10822 1.12050 1.15257 1.18181 1.21460 1.23711 1.25443 1.31703 1.36719 1.42767 1.45481 1.56347 5.05854 5.06979 5.12947 5.73296 7.12965 7.38603 22.26877 22.42693 22.50228 22.54766 22.56301 22.58835 22.59200 22.63048 22.67632 22.75432 31.42256 41.43405 41.44492 191.62743 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 Br Br S O O N C C C C C C C C C C H H H H H H H H H H H H H -0.005198 -0.028498 0.957232 -0.532541 -0.522256 -0.509817 -0.329871 -0.049780 -0.412427 -0.239053 -0.239851 -0.646519 0.449087 -0.341125 -0.387231 -0.798128 0.260085 0.272175 0.336077 0.318171 0.283697 0.300042 0.355203 0.309368 0.245370 0.247673 0.244539 0.230488 0.233091 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 Br Br S O O N C C C C C C C C C C -0.005198 -0.028498 0.957232 -0.532541 -0.522256 -0.173741 0.202389 -0.049780 -0.094255 0.044644 0.060191 0.018052 0.449087 -0.095756 -0.139559 -0.090010 0.00000 -1.39337226e+00 8.13875555e-01 -1.89275894e+00 2.25702798e+02 -3.43641010e+01 1.93115367e+02 1.82451535e+01 4.27474912e+00 1.20380165e+02 -1.9721 -0.0015 -0.0013 -0.0012 3.7296 6.9716 18.0406 24.9482 28.2733 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0342 24.7906 28.2623 42.6215 49.6254 70.2145 110.1207 119.9354 146.0001 166.0459 182.7080 195.7534 214.7357 236.2992 266.6301 291.5524 306.2832 323.7198 363.2118 394.8580 405.8496 408.5663 441.7368 477.4529 512.0874 558.7612 583.5421 621.7211 646.8737 708.2325 728.2474 777.1775 804.2758 819.3582 827.2576 849.6216 893.7708 936.9109 961.8778 980.5221 983.7345 988.7803 997.2409 1039.0904 1050.1126 1054.5986 1121.1240 1128.2002 1157.0300 1167.2626 1186.9592 1218.7628 1238.6822 1251.0771 1299.0579 1318.6883 1351.2759 1370.4691 1381.5738 1392.4214 1400.8373 1425.5752 1456.2118 1470.7174 1473.9591 1474.9907 1593.9833 1596.0957 2982.4939 2988.5200 3041.6061 3044.3179 3063.5642 3078.7079 3093.7683 3136.4427 3139.6978 3156.0007 3161.1764 3166.4583 3405.8063 8.7828 8.0720 4.1702 1.0420 9.3401 12.3733 4.9962 8.1811 7.2213 13.6506 5.1269 3.8184 6.0093 6.9011 5.9653 3.8021 3.6549 3.3841 3.1070 4.4828 4.2458 4.0335 2.9371 3.1343 3.1253 4.7611 5.1524 6.9344 3.1246 3.2201 2.1169 5.2009 10.2161 3.2939 1.3968 1.2478 1.6816 7.6392 1.3171 1.6214 1.5443 1.7867 2.8993 2.3673 1.5924 2.4909 1.3077 2.5843 1.2264 1.2667 1.1369 3.0453 1.1984 1.1675 1.2599 1.2102 1.2904 1.2183 5.2495 2.9855 1.2633 1.0713 1.0977 1.0661 1.5282 1.4514 6.6359 6.1966 1.0383 1.0597 1.0625 1.1011 1.0960 1.0861 1.0996 1.0894 1.0892 1.1094 1.0960 1.0966 1.0752 0.0017 0.0029 0.0020 0.0011 0.0136 0.0359 0.0357 0.0693 0.0907 0.2217 0.1008 0.0862 0.1633 0.2270 0.2499 0.1904 0.2020 0.2089 0.2415 0.4118 0.4120 0.3967 0.3377 0.4210 0.4829 0.8758 1.0337 1.5792 0.7704 0.9516 0.6615 1.8509 3.8935 1.3029 0.5632 0.5307 0.7915 3.9509 0.7180 0.9184 0.8805 1.0292 1.6988 1.5059 1.0346 1.6322 0.9684 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