Gaussian 09 GINC-KIMIK2073 CBGUSER 000180914 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 380.2198999999997 0 1 AuxInfo=1/0/N:29,25,28,26,27,24,21,23,15,20,16,12,22,14,10,19,11,9,17,18,13,8,7,3,6,4,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s1s11;s2s9;s3s9;s10;s8s11s15;s4s11;s5s13;s6s18;s14s19;s12;s7s17;s21s22;s2;s3;s4;s5;s6;s7;s15;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29817.inp" -scrdir="/scratch/" chk=000180914.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000180914 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 16 16 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 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 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 13 14 15 15 17 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 12 13 24 14 25 17 26 18 27 19 28 22 29 16 10 13 14 15 12 16 17 21 18 20 16 30 22 19 20 31 23 32 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3929 1.3916 1.3682 1.457 1.3638 1.4529 1.355 1.4525 1.3921 1.4603 1.3593 1.4548 1.3869 1.4526 1.219 1.4634 1.4122 1.4204 1.3435 1.4193 1.4832 1.4117 1.3946 1.4134 1.3951 1.4664 1.0903 1.4355 1.415 1.4081 1.0858 1.3975 1.0871 1.3916 1.0915 1.0955 1.0964 1.0947 1.0938 1.0991 1.0939 1.096 1.0918 1.1006 1.0924 1.0947 1.094 1.0929 1.0962 1.0964 1.0917 1.0953 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 10 13 14 17 18 19 22 10 10 13 1 1 9 12 12 16 1 1 11 2 2 9 3 3 9 10 10 16 8 8 11 4 4 11 5 5 13 6 6 18 14 14 19 12 12 23 7 7 17 21 21 22 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 7 7 7 49 49 50 1 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 24 25 26 27 28 29 13 14 14 9 15 15 16 17 17 11 21 21 9 18 18 9 20 20 16 30 30 11 15 15 11 22 22 13 19 19 18 20 20 19 31 31 23 32 32 17 23 23 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.6653 117.9046 118.4186 122.0497 112.2063 119.3641 114.8786 120.7652 121.2074 118.0254 109.304 121.8325 128.8557 117.2737 115.9321 126.6933 123.0767 112.2334 124.6898 114.1122 124.6811 121.0836 113.3875 124.7009 121.892 122.6297 121.6191 115.7228 124.1686 120.8084 114.9883 130.2244 110.2236 119.5519 120.8736 120.0903 119.0285 127.2299 112.0115 120.7577 119.0776 122.4851 118.4373 118.1446 120.2712 121.5842 122.2042 115.8669 121.5933 119.6783 120.9711 119.3267 112.1886 101.6228 107.7361 112.0361 111.387 111.42 110.195 101.2916 110.2283 111.1991 112.2531 111.1551 101.2368 111.4027 108.785 111.8014 112.193 111.0183 110.1808 109.9326 102.2445 110.8257 111.7586 111.5894 109.183 110.8003 101.5823 110.9516 111.9626 111.9816 110.3128 101.7963 109.9698 111.5985 111.5517 111.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 24 24 13 13 13 25 25 14 14 14 26 26 17 17 17 27 27 18 18 18 28 28 19 19 19 29 29 22 22 22 13 13 14 14 10 10 14 14 10 10 13 13 1 1 9 9 16 16 17 17 12 12 17 17 12 12 16 16 1 1 11 11 2 2 9 9 3 3 9 9 10 10 30 30 4 4 11 11 5 5 13 13 6 6 18 18 12 12 32 32 7 7 17 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 10 10 12 12 13 13 24 24 24 14 14 25 25 25 17 17 26 26 26 18 18 27 27 27 19 19 28 28 28 22 22 29 29 29 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 16 16 16 16 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 9 15 11 21 9 18 34 35 36 9 20 37 38 39 11 22 40 41 42 13 19 43 44 45 18 20 46 47 48 17 23 49 50 51 1 15 1 15 2 18 2 18 3 20 3 20 16 30 16 30 1 21 1 21 8 15 8 15 4 22 4 22 23 32 23 32 5 19 5 19 19 31 19 31 8 11 8 11 7 23 7 23 6 20 6 20 14 31 14 31 22 33 22 33 21 33 21 33 -175.6096 5.3249 -0.8374 179.2614 -140.1451 43.8669 -47.387 -167.2264 75.5646 179.6296 1.2188 -62.8121 179.3906 61.6297 15.5829 -164.516 158.6816 39.6976 -83.0011 78.8591 -102.1553 60.8518 -61.5738 179.7923 -5.0337 174.6248 75.3385 -47.1518 -166.268 -62.5396 124.0169 -57.6828 -176.2562 65.7712 -92.0908 86.8896 88.4395 -92.5801 3.1476 179.2955 -177.3663 -1.2184 -0.8808 177.5803 179.6354 -1.9034 0.8435 178.8188 -178.0239 -0.0486 -9.1991 170.6898 174.2066 -5.9045 -163.6516 14.2139 12.5281 -169.6064 -172.834 7.2727 10.9416 -168.9516 -179.3591 0.6973 0.7415 -179.2021 -1.4398 179.564 -177.1635 3.8404 -179.4271 0.5758 2.2909 -177.7062 167.2922 -10.6516 -10.794 171.2622 3.0062 176.0783 -177.0806 -4.0085 -2.8218 177.5467 176.1824 -3.4491 -179.2442 0.7531 0.4394 -179.5634 3.0062 -178.7821 -177.0509 1.1608 172.0888 -6.1525 -1.3983 -179.6396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18905 LenP2D= 57215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.98D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00197 0.00395 0.00578 0.00898 0.00986 0.00994 0.01003 0.01298 0.01536 0.01616 0.01704 0.01786 0.01804 0.01891 0.01913 0.01925 0.01938 0.01973 0.01989 0.02014 0.02031 0.02058 0.02075 0.02091 0.02117 0.02140 0.02156 0.02167 0.02179 0.02284 0.02353 0.02783 0.03025 0.04018 0.04489 0.09920 0.09990 0.10017 0.10076 0.10084 0.10148 0.10585 0.10599 0.10603 0.10666 0.10702 0.11011 0.15343 0.15716 0.15886 0.15929 0.15991 0.15997 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16010 0.16020 0.16033 0.16041 0.16049 0.16070 0.16079 0.16144 0.16264 0.17151 0.22192 0.22668 0.22950 0.23609 0.23815 0.24426 0.24673 0.24736 0.24821 0.24935 0.24959 0.24978 0.24988 0.24994 0.25013 0.25067 0.25213 0.25675 0.26056 0.26723 0.30395 0.32817 0.32977 0.33562 0.33709 0.33787 0.34065 0.34092 0.34105 0.34184 0.34199 0.34233 0.34271 0.34311 0.34345 0.34363 0.34373 0.34432 0.34499 0.34607 0.34640 0.34787 0.35012 0.35138 0.35287 0.35407 0.36446 0.36602 0.37152 0.37370 0.37592 0.37920 0.38053 0.38589 0.39502 0.41041 0.41501 0.42586 0.44017 0.44189 0.44708 0.44819 0.45245 0.45755 0.46006 0.46235 0.46845 0.46998 0.48933 0.49726 0.51538 0.52527 0.53254 0.54524 0.58543 0.74609 0.84083 RFO step: Lambda=-3.63345635D-08. 1 2 3 0.00164545 0.00000101 0.00000000 0.00000061 0.00000006 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 R50 R51 R52 R53 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 A86 A87 A88 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 2.64013 2.66380 2.66178 2.80178 2.64146 2.76950 2.64014 2.79860 2.68133 2.80764 2.64272 2.79361 2.65417 2.79740 2.41999 2.80003 2.67559 2.69959 2.59029 2.70555 2.82273 2.72142 2.66109 2.69370 2.66174 2.76945 2.06362 2.69605 2.68307 2.67765 2.06356 2.64979 2.06484 2.67550 2.06713 2.08603 2.07899 2.09024 2.09226 2.07762 2.09148 2.08111 2.09010 2.08080 2.09057 2.08708 2.08064 2.08003 2.08796 2.08102 2.09256 2.07990 2.08152 2.08496 2.02069 2.05545 2.07958 1.97541 2.08987 2.04877 2.11058 2.11102 2.06158 1.96979 2.10827 2.20498 2.05938 2.04058 2.18103 2.14019 1.99426 2.14861 2.05939 2.09513 2.12367 2.00974 2.16289 2.10957 2.15807 2.08692 2.03819 2.17239 2.10117 2.00949 2.18342 2.00626 2.09325 2.09801 2.10964 2.07530 2.18639 2.00035 2.09514 2.09936 2.13703 2.04676 2.07033 2.08054 2.13215 2.15079 2.02818 2.10000 2.10917 2.11919 2.05448 1.93273 1.83440 1.91827 1.93460 1.92761 1.91420 1.94093 1.83206 1.94036 1.91655 1.91491 1.91754 1.82542 1.92243 1.90937 1.91957 1.94243 1.94130 1.92465 1.92424 1.84225 1.92149 1.92307 1.92686 1.94439 1.93248 1.82096 1.90324 1.93607 1.92599 1.91973 1.83044 1.93405 1.91777 1.92355 1.93641 -3.11471 0.04390 0.01052 -3.11404 -2.10054 1.14652 -1.00310 -3.09320 1.13143 3.13053 0.03631 -1.08270 3.12899 1.05660 0.96147 -2.20458 2.76443 0.70249 -1.43647 1.26409 -1.85398 1.07318 -1.05229 -3.13329 -0.59516 2.60156 1.34391 -0.77735 -2.84930 -0.99616 2.24392 -1.08845 3.13345 1.04284 -1.97113 1.15232 1.17390 -1.98584 0.09746 3.13176 -3.04748 -0.01318 0.01114 3.10693 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0.00000 -0.00005 -0.00004 0.00002 0.00002 -0.00006 0.00009 -0.00003 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00008 -0.00004 0.00002 0.00002 -0.00016 0.00018 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00019 0.00014 0.00005 -0.00003 -0.00003 0.00006 0.00000 0.00001 -0.00011 -0.00006 0.00013 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00010 0.00003 -0.00003 0.00001 -0.00017 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00001 0.00009 -0.00010 -0.00027 -0.00032 0.00023 0.00023 -0.00018 -0.00024 0.00148 0.00154 0.00157 -0.00008 -0.00019 0.00001 0.00001 0.00002 0.00161 0.00120 -0.00001 -0.00010 -0.00017 0.00020 0.00011 0.00005 0.00007 0.00006 0.00036 0.00034 -0.00013 -0.00016 -0.00015 -0.00095 -0.00098 -0.00029 -0.00032 -0.00020 0.00116 0.00122 0.00126 0.00132 0.00009 0.00017 0.00000 0.00007 -0.00022 -0.00012 -0.00012 -0.00002 -0.00001 0.00015 -0.00008 0.00009 0.00018 0.00018 0.00020 0.00020 -0.00055 -0.00047 -0.00057 -0.00049 -0.00068 -0.00026 -0.00066 -0.00024 -0.00002 -0.00002 -0.00003 -0.00003 -0.00011 -0.00002 -0.00017 -0.00009 0.00010 0.00005 -0.00002 -0.00007 0.00048 0.00041 0.00032 0.00025 0.00050 0.00054 0.00012 0.00015 0.00011 0.00014 0.00003 0.00005 0.00002 0.00007 0.00000 0.00005 -0.00009 -0.00001 -0.00009 -0.00001 0.00005 -0.00004 0.00003 -0.00005 2.64006 2.66381 2.66173 2.80183 2.64149 2.76950 2.64009 2.79859 2.68137 2.80766 2.64272 2.79361 2.65429 2.79746 2.42005 2.80006 2.67561 2.69955 2.59032 2.70554 2.82275 2.72143 2.66108 2.69369 2.66174 2.76942 2.06361 2.69604 2.68307 2.67766 2.06356 2.64982 2.06484 2.67546 2.06713 2.08601 2.07900 2.09022 2.09226 2.07762 2.09148 2.08112 2.09007 2.08083 2.09058 2.08709 2.08064 2.08003 2.08796 2.08102 2.09255 2.07990 2.08154 2.08498 2.02076 2.05546 2.07927 1.97540 2.08994 2.04847 2.11047 2.11110 2.06161 1.96986 2.10833 2.20486 2.05942 2.04059 2.18099 2.14014 1.99428 2.14863 2.05933 2.09522 2.12364 2.00974 2.16290 2.10957 2.15803 2.08688 2.03827 2.17235 2.10119 2.00951 2.18326 2.00644 2.09323 2.09800 2.10963 2.07532 2.18641 2.00032 2.09515 2.09934 2.13704 2.04677 2.07032 2.08057 2.13213 2.15060 2.02832 2.10005 2.10914 2.11916 2.05454 1.93273 1.83441 1.91816 1.93454 1.92774 1.91421 1.94094 1.83208 1.94035 1.91654 1.91491 1.91753 1.82552 1.92246 1.90934 1.91958 1.94227 1.94136 1.92464 1.92424 1.84227 1.92148 1.92307 1.92686 1.94438 1.93250 1.82095 1.90325 1.93607 1.92598 1.91971 1.83048 1.93401 1.91779 1.92365 1.93631 -3.11497 0.04358 0.01075 -3.11381 -2.10072 1.14628 -1.00162 -3.09166 1.13300 3.13044 0.03612 -1.08269 3.12899 1.05662 0.96307 -2.20338 2.76442 0.70240 -1.43664 1.26429 -1.85387 1.07323 -1.05222 -3.13323 -0.59480 2.60190 1.34378 -0.77751 -2.84946 -0.99711 2.24294 -1.08873 3.13313 1.04263 -1.96997 1.15354 1.17516 -1.98452 0.09755 3.13192 -3.04748 -0.01311 0.01092 3.10681 -3.12723 -0.03134 -0.01071 3.12655 -3.13290 0.00436 -0.09323 3.02982 3.11591 -0.04422 -3.00641 0.11713 0.06167 -3.09797 -3.06876 0.09884 0.14562 -2.96996 3.09895 -0.02378 -0.02552 3.13494 -0.03094 3.08768 -3.06315 0.05547 3.12441 -0.00752 0.03267 -3.09926 3.05416 -0.07019 -0.08321 3.07563 0.03938 3.07863 -3.12569 -0.08644 -0.01913 3.06458 -3.13759 -0.05388 3.10049 -0.05027 0.01086 -3.13990 0.04121 -3.12933 -3.11983 -0.00719 3.06047 -0.05321 0.01429 -3.09939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.007081 0.001645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.000090e-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 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 11 12 13 14 15 15 17 18 19 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 12 13 24 14 25 17 26 18 27 19 28 22 29 16 10 13 14 15 12 16 17 21 18 20 16 30 22 19 20 31 23 32 23 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3971 1.4096 1.4086 1.4826 1.3978 1.4656 1.3971 1.481 1.4189 1.4857 1.3985 1.4783 1.4045 1.4803 1.2806 1.4817 1.4159 1.4286 1.3707 1.4317 1.4937 1.4401 1.4082 1.4254 1.4085 1.4655 1.092 1.4267 1.4198 1.417 1.092 1.4022 1.0927 1.4158 1.0939 1.1039 1.1002 1.1061 1.1072 1.0994 1.1068 1.1013 1.106 1.1011 1.1063 1.1044 1.101 1.1007 1.1049 1.1012 1.1073 1.1006 1.1015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 10 13 14 17 18 19 22 10 10 13 1 1 9 12 12 16 1 1 11 2 2 9 3 3 9 10 10 16 8 8 11 4 4 11 5 5 13 6 6 18 14 14 19 12 12 23 7 7 17 21 21 22 2 2 2 34 34 35 3 3 3 37 37 38 4 4 4 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 7 7 7 49 49 50 1 2 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 12 24 25 26 27 28 29 13 14 14 9 15 15 16 17 17 11 21 21 9 18 18 9 20 20 16 30 30 11 15 15 11 22 22 13 19 19 18 20 20 19 31 31 23 32 32 17 23 23 22 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 119.4597 115.7772 117.7688 119.1514 113.1824 119.7405 117.3857 120.9272 120.9527 118.1198 112.8607 120.7952 126.3359 117.9935 116.9169 124.9641 122.6236 114.2626 123.1062 117.9942 120.042 121.6774 115.1499 123.9246 120.8692 123.6483 119.5716 116.7796 124.4686 120.388 115.1352 125.1009 114.9502 119.9342 120.207 120.8733 118.9062 125.2709 114.6115 120.043 120.2842 122.4429 117.2707 118.621 119.2063 122.1635 123.2309 116.2062 120.3212 120.8464 121.4205 117.7131 110.7371 105.1034 109.9087 110.8444 110.444 109.6755 111.2071 104.9696 111.1743 109.8104 109.7164 109.867 104.5887 110.1472 109.3988 109.9831 111.2933 111.2283 110.2743 110.2506 105.5534 110.0935 110.1836 110.4009 111.4051 110.7229 104.3335 109.0477 110.9287 110.3512 109.9922 104.8764 110.8131 109.8804 110.2114 110.9482 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 24 24 13 13 13 25 25 14 14 14 26 26 17 17 17 27 27 18 18 18 28 28 19 19 19 29 29 22 22 22 13 13 14 14 10 10 14 14 10 10 13 13 1 1 9 9 16 16 17 17 12 12 17 17 12 12 16 16 1 1 11 11 2 2 9 9 3 3 9 9 10 10 30 30 4 4 11 11 5 5 13 13 6 6 18 18 12 12 32 32 7 7 17 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 10 10 12 12 13 13 24 24 24 14 14 25 25 25 17 17 26 26 26 18 18 27 27 27 19 19 28 28 28 22 22 29 29 29 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 21 21 21 21 18 18 18 18 20 20 20 20 16 16 16 16 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 9 15 11 21 9 18 34 35 36 9 20 37 38 39 11 22 40 41 42 13 19 43 44 45 18 20 46 47 48 17 23 49 50 51 1 15 1 15 2 18 2 18 3 20 3 20 16 30 16 30 1 21 1 21 8 15 8 15 4 22 4 22 23 32 23 32 5 19 5 19 19 31 19 31 8 11 8 11 7 23 7 23 6 20 6 20 14 31 14 31 22 33 22 33 21 33 21 -178.4595 2.5155 0.6028 -178.4212 -120.3523 65.6909 -57.4734 -177.2272 64.8262 179.366 2.0807 -62.0339 179.2777 60.539 55.088 -126.3131 158.3903 40.25 -82.3037 72.427 -106.2253 61.4884 -60.2915 -179.5244 -34.0999 149.0586 77.0006 -44.5386 -163.2531 -57.0757 128.5671 -62.3634 179.5337 59.7502 -112.9374 66.0229 67.2597 -113.78 5.584 179.4365 -174.6076 -0.7552 0.6382 178.014 -179.1701 -1.7943 -0.6127 179.1296 -179.4974 0.2449 -5.352 173.5857 178.5172 -2.5451 -172.2234 6.7381 3.5661 -177.4724 -175.7879 5.678 8.3816 -170.1525 177.5582 -1.3613 -1.4605 179.6201 -1.7666 176.912 -175.4954 3.1832 179.0099 -0.4338 1.873 -177.5708 174.9627 -4.0448 -4.7862 176.2063 2.2274 176.3616 -179.0953 -4.9611 -1.1029 175.5798 -179.7724 -3.0898 177.6438 -2.8844 0.6224 -179.9057 2.3666 -179.2972 -178.7476 -0.4113 175.3495 -3.0467 0.817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,25,28,26,27,24,21,23,15,20,16,12,22,14,10,19,11,9,17,18,13,8,7,3,6,4,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s1s11;s2s9;s3s9;s10;s8s11s15;s4s11;s5s13;s6s18;s14s19;s12;s7s17;s21s22;s2;s3;s4;s5;s6;s7;s15;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3543309 0.0786380 0.0754441 -18.79037 -18.76594 -18.72607 -9.97585 -9.97375 -9.97355 -9.97041 -9.96947 -9.96938 -9.96685 -9.95641 -9.95125 -9.95080 -9.94631 -9.94476 -9.93777 -9.92542 -9.91945 -9.91752 -9.90731 -9.90224 -9.89926 -9.89687 -9.89400 -1.01372 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0.19760 0.20089 0.20202 0.20609 0.21073 0.21712 0.22145 0.22451 0.22613 0.22887 0.23247 0.24076 0.24657 0.24780 0.26268 0.26508 0.27023 0.27104 0.27360 0.27972 0.28241 0.28911 0.29584 0.29784 0.29859 0.30203 0.31193 0.31520 0.31595 0.32080 0.32609 0.32811 0.32935 0.33897 0.34223 0.34733 0.35249 0.35483 0.35999 0.36630 0.37869 0.38357 0.38536 0.38731 0.39408 0.39972 0.40367 0.40779 0.41084 0.41627 0.42670 0.43026 0.43876 0.44224 0.44878 0.45516 0.46279 0.46680 0.47517 0.48233 0.48416 0.49200 0.49580 0.50870 0.51176 0.53799 0.54538 0.55990 0.56388 0.57220 0.57568 0.58206 0.58608 0.59994 0.61660 0.62537 0.63344 0.64078 0.65206 0.66656 0.67442 0.68484 0.69998 0.71454 0.72476 0.73242 0.75311 0.77490 0.77887 0.78928 0.80704 0.81103 0.82077 0.83232 0.83925 0.85056 0.85988 0.86644 0.87096 0.87543 0.87990 0.88656 0.89579 0.89752 0.91563 0.92038 0.92678 0.92750 0.94610 0.95223 0.96217 0.98298 0.99365 1.00494 1.01024 1.01635 1.02951 1.04709 1.06048 1.06268 1.06750 1.07168 1.08307 1.08986 1.09348 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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|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|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 -18.81816 -18.79846 -18.79441 -18.79165 -18.79120 -18.79037 -18.76594 -18.72607 -9.97585 -9.97375 -9.97355 -9.97041 -9.96947 -9.96938 -9.96685 -9.95641 -9.95125 -9.95080 -9.94631 -9.94476 -9.93777 -9.92542 -9.91945 -9.91752 -9.90731 -9.90224 -9.89926 -9.89687 -9.89400 -1.01372 -0.99979 -0.98884 -0.98845 -0.98691 -0.96975 -0.95708 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0.05831 -0.05707 0.30434 -0.10851 -0.32065 -0.43919 0.74623 -0.07571 0.64285 0.70897 0.02591 -0.30108 -0.03303 0.16618 0.75252 -0.18604 0.10090 -0.00664 0.08027 -1.10358 -0.11184 0.02123 0.56969 0.29033 0.61205 1.22180 0.23216 -1.51083 0.19436 0.20407 -0.03193 0.14181 -0.01843 -0.11384 0.18461 0.23679 0.10388 -0.12996 -0.08385 0.02634 0.01742 0.17530 -0.00235 -0.06367 0.11871 -0.02235 -0.00250 0.00531 -0.01021 -0.00367 0.00596 -0.00495 -0.01258 -0.09075 -0.17549 -0.00040 0.05644 -0.02569 -0.01244 -0.00350 0.01676 -0.00489 -0.00127 -0.00678 0.00726 -0.00569 0.00025 0.00762 0.01271 -0.00163 -0.00291 -0.00296 0.02039 0.00291 0.01511 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 5.2906 0.9060 0.7094 5.4143 -147.8837 -147.4265 -170.3114 3.9892 3.9106 -0.8534 7.3235 7.7807 -15.1042 3.9892 3.9106 -0.8534 91.0067 8.7035 29.5770 28.9870 93.5920 -32.8475 24.0158 24.1223 13.1143 -22.6575 -13386.3847 -2028.0154 -1707.4970 126.5354 572.5076 38.5242 -28.0596 209.8881 69.5999 -2633.6300 -2839.0077 -626.4807 160.3604 132.3797 7.0839 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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,25,28,26,27,24,21,23,15,20,16,12,22,14,10,19,11,9,17,18,13,8,7,3,6,4,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s1s11;s2s9;s3s9;s10;s8s11s15;s4s11;s5s13;s6s18;s14s19;s12;s7s17;s21s22;s2;s3;s4;s5;s6;s7;s15;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3481850 0.0768270 0.0722792 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= 315 315 315 315 315 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18755 LenP2D= 56570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.96D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 314 314 315 315 315 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.92660023915 -1413.04401782127 -0.117417582119 -1413.06798212408 -0.023964302810 -1412.32173291777 0.746249206305 -1413.26173795050 -0.940005032727 -1413.30659468395 -0.044856733448 -1413.31700156785 -0.010406883905 -1413.31777846436 -0.000776896512 -1413.31794164270 -0.000163178335 -1413.31794599693 -0.000004354231 -1413.31795966577 -0.000013668843 -1413.31797262560 -0.000012959826 -1413.31796570736 0.000006918242 -1413.31797324147 -0.000007534111 -1413.31797357931 -0.000000337838 -1413.31797358237 -0.000000003068 -1413.31797358260 -0.000000000223 -1413.31797358265 -0.000000000049 -1413.31797358262 0.000000000021 -1413.31797358 19 1.408608045749e+03 -8.960530535003e+03 3.311897590920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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. Integral accuracy reduced to 1.0D-05 until final iterations. 2.08146828e+00 3.56440328e-01 2.79118838e-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 49 50 51 8 8 8 8 8 8 8 8 6 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 0.003822203 -0.000991868 -0.004357526 -0.003440751 0.013619073 0.005861240 -0.014497652 -0.009977834 0.002956815 -0.007208301 -0.003742376 -0.011552352 0.005818154 0.008236933 -0.006946825 0.015182134 -0.003935732 0.003644867 -0.000258987 -0.004315085 0.005281559 -0.033462316 0.002665747 -0.075202099 0.019046301 -0.002595801 -0.005796095 0.012940856 0.003694506 0.018786598 0.008775267 -0.002240950 -0.001492545 0.003843435 0.003407800 0.011390000 -0.007836897 -0.021073709 0.008464563 -0.001399699 0.013555582 -0.005244345 -0.010418317 -0.005766267 -0.015493326 0.038785559 0.001835189 0.059632936 -0.007959942 0.015861802 0.025450417 -0.001678477 -0.014881748 -0.001146783 -0.019598130 -0.006619918 -0.000146090 -0.004162760 0.000341739 0.000548958 -0.003254051 0.002560976 0.005611366 0.006004278 -0.006024148 -0.000708034 0.007579976 0.002910063 0.007118073 -0.007700016 0.009697948 -0.001931519 -0.015107712 0.001787575 -0.001678958 -0.017910043 0.001782615 -0.008755202 0.004727369 0.006057671 -0.008655499 0.009254253 -0.009343976 -0.002475838 -0.013928504 -0.007158290 0.001970645 0.002790935 0.000833443 -0.000029118 0.002741003 -0.002546177 0.001005401 0.003857636 0.000469365 0.000851392 -0.002313303 -0.000779094 0.000681332 0.002272678 0.000740891 -0.002318253 0.001621162 0.004754054 -0.007510441 0.000903134 0.000035923 -0.008411728 0.005723615 -0.006127966 -0.002458545 0.003833623 -0.007034762 0.002936312 0.005116274 -0.002398627 0.006392853 -0.002241935 -0.006918365 -0.004861757 0.003418880 -0.005726821 -0.000563800 -0.000680978 -0.007345836 -0.000137580 0.002416388 -0.000969754 0.008943688 -0.005329583 0.004697051 0.003429117 0.002072775 0.008359328 0.005604216 0.005613690 0.006643980 0.001843328 0.003626136 0.001799302 -0.001697300 0.007106319 0.004249180 -0.000534108 0.000880566 0.010005953 -0.001296966 -0.006969173 0.005454550 -0.003316766 -0.002417075 0.002456861 -0.003686277 0.075202099 0.011407104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.35158209365 -1413.35160470336 -0.000022609715 -1413.35160375426 0.000000949103 -1413.35160496354 -0.000001209279 -1413.35160496597 -0.000000002428 -1413.35160501521 -0.000000049247 -1413.35160501735 -0.000000002134 -1413.35160501736 -0.000000000010 -1413.35160501737 -0.000000000014 -1413.35160502 9 1.406848617791e+03 -8.875927893044e+03 3.270718869662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 402653184 MDV= 402424387 LenX= 402424387 LenY= 402312390 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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0.51215 0.24233 0.51214 0.26524 0.51399 0.25659 0.51299 0.27482 0.51442 0.25930 0.50713 0.22348 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 49 50 51 O O O O O O O O C 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 -0.245592 -0.288744 -0.248607 -0.296815 -0.311321 -0.279038 -0.284864 -0.274983 0.071070 0.285983 0.125105 0.163192 0.141166 0.243209 -0.415559 0.168610 0.113817 0.030119 0.240517 -0.555240 -0.396845 0.161121 -0.323976 -0.518411 -0.533079 -0.518729 -0.529297 -0.498603 -0.522511 0.249688 0.269185 0.264751 0.260037 0.255330 0.235203 0.221173 0.222814 0.249326 0.225399 0.224405 0.209375 0.291775 0.226815 0.260362 0.227234 0.245524 0.222624 0.229423 0.212198 0.226276 0.269387 0.00000 1.89140010e+00 -2.58889347e-01 4.70843124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8075 -0.6580 1.1968 4.9977 -147.2814 -148.9234 -167.9511 1.9987 -5.8047 -0.5818 7.4372 5.7952 -13.2324 1.9987 -5.8047 -0.5818 60.8090 -2.6368 22.1450 32.9677 66.0055 -47.4767 17.2616 4.5662 11.5867 -30.8425 -13706.2583 -1884.0075 -1858.4232 -32.8277 294.2425 48.2315 124.3013 144.4511 228.5664 -2650.0837 -2918.3898 -629.9982 272.5349 142.1793 49.7808 0 -1413.351605 7.132E-9 1.541E-5 5.5293771,4.3086215,-9.8379986,1.4859618,-4.3156445,-0.4325674 C01 [X(C21H22O8)] 1.8914001 -0.2588893 0.4708431 @ 0.000014544 -0.000009779 -0.000031920 -0.000004327 -0.000034739 0.000014796 0.000004402 0.000003842 0.000006367 0.000006037 0.000051621 0.000006025 -0.000008938 -0.000000352 -0.000021930 -0.000021057 -0.000007257 -0.000014439 -0.000035888 -0.000032177 0.000014991 -0.000024486 -0.000005982 -0.000023121 -0.000006891 -0.000023510 0.000004284 -0.000007561 0.000011468 0.000046096 -0.000006027 -0.000003804 0.000004935 -0.000014450 0.000010202 0.000023291 0.000005204 0.000040864 -0.000010861 0.000001541 0.000004599 -0.000010546 -0.000010641 0.000007041 -0.000022744 0.000033554 -0.000007549 0.000013896 -0.000029603 -0.000036552 -0.000020867 -0.000002035 -0.000018346 0.000004677 0.000020752 0.000010866 0.000016656 -0.000001839 -0.000001255 0.000005284 0.000027035 0.000001059 -0.000008979 0.000063942 0.000016096 0.000031791 -0.000032973 0.000005042 -0.000016354 0.000013196 0.000009708 -0.000033508 -0.000000406 -0.000004434 0.000000859 0.000017994 -0.000042779 0.000023928 0.000006171 0.000006070 0.000006332 0.000007630 0.000004320 -0.000002945 0.000008469 0.000034687 -0.000007627 0.000000961 -0.000001465 0.000004407 -0.000000784 0.000003192 0.000002528 -0.000003488 0.000002407 0.000002300 0.000006144 0.000003880 0.000002888 -0.000004808 -0.000001570 0.000001743 0.000001557 0.000000697 -0.000001240 -0.000006749 -0.000000161 0.000005035 -0.000000570 -0.000000099 0.000003649 0.000001880 -0.000000894 0.000004478 -0.000000787 0.000001879 0.000003484 -0.000000971 -0.000001393 -0.000009904 -0.000001678 0.000009836 0.000000648 -0.000003847 0.000003295 -0.000006242 -0.000000066 0.000001214 -0.000002167 -0.000001894 0.000000591 -0.000004117 -0.000001341 0.000002349 -0.000003490 0.000001254 0.000001446 -0.000000267 0.000001923 -0.000000312 0.000000838 -0.000000354 0.000000755 0.000000371 -0.000000636 -0.000004743 0.000004870 -0.000003519 -0.000002007 -0.000005748 -0.000005577 -0.000007866 -0.000002431 380.2198999999997 AuxInfo=1/0/N:29,25,28,26,27,24,21,23,15,20,16,12,22,14,10,19,11,9,17,18,13,8,7,3,6,4,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s1s11;s2s9;s3s9;s10;s8s11s15;s4s11;s5s13;s6s18;s14s19;s12;s7s17;s21s22;s2;s3;s4;s5;s6;s7;s15;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000180914 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H22O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 380.2198999999997 0 1 AuxInfo=1/0/N:29,25,28,26,27,24,21,23,15,20,16,12,22,14,10,19,11,9,17,18,13,8,7,3,6,4,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s1s11;s2s9;s3s9;s10;s8s11s15;s4s11;s5s13;s6s18;s14s19;s12;s7s17;s21s22;s2;s3;s4;s5;s6;s7;s15;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4352.inp" -scrdir="/scratch/" chk=000180914-Freq.chk nprocshared=4 mem=7GB #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 000180914 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 16 16 16 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 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 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 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| 0.000144 0.000034 0.096214 0.024245 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.155924e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2785.0087667843 334 784 334 106 106 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 51 51 51 1.00e+00 60 F C21H22O8 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 0 0 0 380.2198999999997 AuxInfo=1/0/N:29,25,28,26,27,24,21,23,15,20,16,12,22,14,10,19,11,9,17,18,13,8,7,3,6,4,5,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:51OOOOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s9;;s1s11;s2s9;s3s9;s10;s8s11s15;s4s11;s5s13;s6s18;s14s19;s12;s7s17;s21s22;s2;s3;s4;s5;s6;s7;s15;s20;s21;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3481850 0.0768270 0.0722792 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= 23871 NPrTT= 122940 LenC2= 18755 LenP2D= 56570. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 1.96D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 314 314 315 315 315 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1412.97050778067 -1412.30345327410 0.667054506570 -1413.00085492264 -0.697401648533 -1413.31500113177 -0.314146209133 -1413.33293878758 -0.017937655807 -1413.35001572949 -0.017076941914 -1413.35135893472 -0.001343205224 -1413.35150591503 -0.000146980314 -1413.35152773234 -0.000021817309 -1413.35153349316 -0.000005760822 -1413.35152265476 0.000010838403 -1413.35150116542 0.000021489335 -1413.35153206785 -0.000030902425 -1413.35153567332 -0.000003605468 -1413.35153799416 -0.000002320844 -1413.35153804599 -0.000000051831 -1413.35153804684 -0.000000000853 -1413.35153804702 -0.000000000175 -1413.35153804703 -0.000000000014 -1413.35153805 19 1.406848968238e+03 -8.875928772619e+03 3.270719499550e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 650000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 8.28D+02 9.05D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 3.09D+02 2.17D+00. 153 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 1.00D+00 6.26D-02. 153 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 4.59D-04 1.09D-03. 114 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 7.49D-08 2.65D-05. 16 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 1.34D-11 3.30D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 4.54D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.849 4.559 236.266 -4.842 -17.814 208.601 670.354 39.532 462.882 -41.971 -101.199 426.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9868.300S 2017-09-20T05:12:44.000+02:00 -18.82692 -18.80143 -18.79607 -18.78998 -18.78785 -18.77890 -18.77439 -18.72564 -9.98760 -9.98066 -9.97983 -9.97802 -9.97644 -9.97595 -9.97105 -9.96418 -9.96023 -9.95682 -9.94720 -9.94677 -9.94326 -9.92849 -9.92769 -9.92631 -9.92537 -9.91401 -9.91220 -9.91122 -9.90402 -1.01322 -0.98003 -0.97742 -0.96604 -0.96223 -0.94888 -0.94028 -0.91810 -0.79287 -0.78245 -0.73951 -0.71127 -0.69575 -0.69239 -0.68305 -0.65718 -0.64557 -0.63893 -0.62911 -0.61980 -0.61383 -0.58028 -0.57722 -0.54709 -0.53997 -0.52442 -0.50029 -0.49199 -0.47959 -0.47555 -0.46897 -0.45788 -0.44572 -0.44194 -0.43870 -0.42746 -0.42559 -0.41825 -0.41458 -0.41127 -0.40797 -0.40083 -0.39798 -0.39251 -0.39035 -0.38601 -0.38403 -0.38354 -0.37867 -0.37506 -0.36931 -0.36687 -0.35733 -0.34940 -0.34268 -0.34153 -0.33258 -0.32151 -0.31405 -0.30958 -0.30826 -0.30644 -0.29367 -0.29139 -0.27941 -0.27827 -0.26368 -0.24510 -0.23769 -0.23336 -0.22745 -0.22061 -0.21582 -0.20487 -0.19282 -0.18439 -0.18040 -0.08327 -0.05290 -0.04082 -0.03447 -0.02750 0.01291 0.03236 0.03619 0.04324 0.04622 0.05385 0.06304 0.07045 0.08206 0.08965 0.09498 0.10269 0.10740 0.11176 0.11997 0.12550 0.13346 0.13740 0.14073 0.14542 0.14861 0.15111 0.15470 0.16071 0.16166 0.16321 0.16576 0.16818 0.16915 0.17393 0.17710 0.18081 0.18324 0.18925 0.19001 0.19328 0.19710 0.20106 0.20317 0.21125 0.21459 0.21849 0.22306 0.22664 0.23252 0.23465 0.23756 0.24299 0.25288 0.25606 0.25764 0.26268 0.26380 0.27399 0.27610 0.28002 0.28410 0.28685 0.29418 0.29726 0.30001 0.30524 0.30929 0.31095 0.31446 0.31756 0.32379 0.32713 0.33276 0.33688 0.34074 0.34793 0.35027 0.35338 0.37111 0.37250 0.37605 0.38492 0.38951 0.39421 0.39605 0.39792 0.40425 0.40992 0.41804 0.42004 0.42490 0.42843 0.43698 0.44282 0.44688 0.44923 0.46124 0.47479 0.48161 0.48879 0.49308 0.50669 0.51586 0.52584 0.53641 0.54690 0.55095 0.56023 0.56731 0.56939 0.58248 0.59102 0.59711 0.60627 0.61716 0.63043 0.64067 0.65555 0.66532 0.68644 0.69225 0.71453 0.72656 0.73055 0.74978 0.77520 0.78206 0.79061 0.79817 0.81194 0.81787 0.83338 0.83532 0.83933 0.84615 0.85489 0.85812 0.86232 0.87304 0.88144 0.89388 0.90052 0.90332 0.90958 0.91701 0.92803 0.93521 0.94630 0.96544 0.97558 0.98417 0.98974 1.00229 1.01685 1.02917 1.03246 1.04402 1.04500 1.05696 1.06627 1.07007 1.07226 1.07359 1.08752 1.09033 1.10692 1.11243 1.11635 1.12899 1.13286 1.14395 1.15346 1.15845 1.16505 1.17627 1.17724 1.17937 1.19071 1.19335 1.19691 1.20008 1.21498 1.22999 1.24276 1.25803 1.29627 1.33152 1.37586 1.40323 1.46225 1.68891 1.70599 1.73201 1.74121 1.77065 1.79047 1.81532 1.83031 22.24450 22.38067 22.50077 22.50862 22.51217 22.52435 22.53165 22.53355 22.53384 22.54305 22.57289 22.58874 22.59814 22.61923 22.65551 22.68083 22.70295 22.72084 22.73759 22.78083 22.80579 41.52103 41.52613 41.54737 41.55893 41.57516 41.57663 41.57907 41.59562 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 49 50 51 O O O O O O O O C 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 -0.245664 -0.288798 -0.248664 -0.296860 -0.311403 -0.279097 -0.284790 -0.274999 0.070817 0.286102 0.124831 0.163289 0.141414 0.243678 -0.415480 0.168708 0.114254 0.030216 0.240505 -0.555441 -0.396851 0.160641 -0.323799 -0.518483 -0.533058 -0.518835 -0.529306 -0.498592 -0.522637 0.249598 0.269131 0.264763 0.260030 0.255335 0.235232 0.221184 0.222791 0.249331 0.225382 0.224415 0.209394 0.291800 0.226807 0.260363 0.227238 0.245520 0.222606 0.229424 0.212240 0.226305 0.269409 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 26 27 28 29 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C -0.245664 -0.288798 -0.248664 -0.296860 -0.311403 -0.279097 -0.284790 -0.274999 0.070817 0.286102 0.124831 0.163289 0.141414 0.243678 -0.165882 0.168708 0.114254 0.030216 0.240505 -0.286309 -0.132089 0.160641 -0.063769 0.193269 0.164446 0.206775 0.185102 0.198959 0.185317 0.00000 1.87554334e+00 5.13227150e-01 -2.92210581e-01 4.07848772e+02 4.55934501e+00 2.36266007e+02 -4.84204280e+00 -1.78144919e+01 2.08600909e+02 -5.6766 -4.5923 -2.0519 -0.0009 -0.0002 0.0004 11.5982 15.3052 21.3972 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1295 13.9344 21.3208 33.2010 41.3329 61.0079 69.0924 76.6009 87.9717 92.5557 100.7275 107.6845 122.0687 129.8422 137.1515 142.2163 152.0848 155.0182 164.2174 175.3497 177.2634 194.7017 200.7616 206.0539 209.5814 247.8348 258.3774 262.9192 272.0777 278.6499 305.1310 317.8219 332.4086 351.3742 370.1660 385.9119 400.6157 425.3981 438.6267 455.4238 480.0885 500.9215 524.3421 528.4844 531.8251 558.7131 573.7596 599.1836 610.1988 619.2800 633.1176 684.3147 701.5309 707.6399 723.2175 770.9625 782.8010 789.5628 823.5332 843.6643 850.5042 866.8649 872.3762 876.0239 899.3393 911.5248 949.6313 952.4475 966.3638 978.8302 1014.1836 1042.8889 1062.6939 1106.0934 1107.3135 1110.3177 1111.2406 1111.6540 1113.5789 1115.8985 1123.1575 1150.0937 1151.3196 1153.1132 1155.8952 1156.9052 1163.8309 1172.1238 1189.3645 1197.3090 1233.1107 1251.4867 1259.5524 1298.1512 1312.7501 1357.1626 1363.8963 1383.1850 1385.1102 1406.7332 1422.9051 1430.0831 1433.2437 1434.9184 1440.4759 1447.6336 1449.7316 1450.8456 1457.6376 1457.8818 1459.8717 1462.1763 1465.1397 1467.1014 1475.0980 1479.3653 1483.0633 1486.6626 1495.3069 1543.5243 1563.9268 1570.2689 1594.2853 1600.5047 1638.6987 2964.8286 2973.9149 2975.7592 2977.5900 2978.8789 2992.7624 3055.0345 3074.5972 3078.5602 3086.1142 3091.8389 3100.7329 3118.8744 3119.9083 3126.4635 3127.7459 3129.9801 3131.1823 3162.4517 3183.8123 3183.8845 3185.8984 2.3679 5.4189 3.8382 4.1529 3.2262 3.0959 4.2750 3.1644 2.9077 2.3369 2.5327 2.0968 2.1099 3.0326 2.1609 1.7726 1.5359 2.4348 1.1798 2.8029 2.0679 3.4588 2.0606 3.9752 3.4359 4.3428 2.8926 2.4992 4.6600 4.8211 5.5005 6.0548 6.7050 5.2887 6.3184 5.8247 5.4584 5.5623 7.7464 6.9709 6.7404 7.8233 5.9968 6.1515 4.9668 6.2961 7.6795 5.3245 4.6009 4.6763 5.2118 8.2007 5.1678 4.5114 5.9229 5.7059 6.4808 3.3812 1.5030 2.2794 5.2850 5.4199 3.4471 2.5018 7.0147 8.5258 1.6347 3.9950 9.4409 6.7375 5.0366 4.8955 7.2346 1.2423 1.2646 1.2472 1.2808 1.2654 1.4170 2.2981 1.7005 1.3467 1.3631 1.4202 1.3684 1.4481 1.7023 2.4826 1.7516 2.5755 2.4940 2.2406 5.9993 6.1662 6.3894 7.1017 7.4083 3.4065 3.2036 1.6742 1.3223 1.2853 1.3561 1.2374 1.5616 1.3011 1.1654 1.0773 1.0624 1.1501 1.0725 1.4035 1.1932 1.0549 1.0663 1.4297 1.0583 1.0539 1.0758 7.9265 8.3157 7.8958 8.1484 7.9099 8.8468 1.0328 1.0302 1.0348 1.0310 1.0303 1.0306 1.1041 1.1043 1.1036 1.0967 1.1028 1.1018 1.1033 1.1049 1.1056 1.1032 1.1050 1.0999 1.0883 1.0971 1.0916 1.0927 0.0002 0.0006 0.0010 0.0027 0.0032 0.0068 0.0120 0.0109 0.0133 0.0118 0.0151 0.0143 0.0185 0.0301 0.0239 0.0211 0.0209 0.0345 0.0187 0.0508 0.0383 0.0773 0.0489 0.0994 0.0889 0.1572 0.1138 0.1018 0.2032 0.2206 0.3017 0.3603 0.4365 0.3847 0.5101 0.5111 0.5161 0.5931 0.8781 0.8519 0.9153 1.1566 0.9714 1.0123 0.8277 1.1580 1.4895 1.1263 1.0093 1.0566 1.2309 2.2626 1.4985 1.3310 1.8252 1.9982 2.3398 1.2419 0.6006 0.9559 2.2524 2.3996 1.5456 1.1312 3.3428 4.1737 0.8685 2.1353 5.1945 3.8033 3.0522 3.1370 4.8137 0.8955 0.9136 0.9059 0.9318 0.9213 1.0353 1.6861 1.2639 1.0495 1.0645 1.1126 1.0772 1.1419 1.3585 2.0095 1.4598 2.1754 2.2344 2.0676 5.6077 6.1223 6.4875 7.7069 8.1195 3.8398 3.6213 1.9520 1.5774 1.5487 1.6413 1.5011 1.9091 1.6064 1.4432 1.3361 1.3300 1.4402 1.3467 1.7679 1.5091 1.3378 1.3670 1.8435 1.3714 1.3724 1.4173 11.1266 11.9834 11.4708 12.2027 11.9381 13.9970 5.3487 5.3680 5.3988 5.3856 5.3866 5.4387 6.0713 6.1507 6.1623 6.1539 6.2113 6.2412 6.3234 6.3364 6.3673 6.3589 6.3781 6.3534 6.4129 6.5521 6.5196 6.5347 3.9322 0.5855 0.2187 0.4478 3.4374 5.2920 2.2155 0.3613 3.3421 2.6226 8.1678 6.3696 0.8599 0.6761 2.3013 0.2199 0.2943 1.9617 0.7744 1.7686 9.3123 3.9773 0.5115 8.5040 7.2932 7.1007 7.3515 3.1636 8.6317 9.0541 0.3630 3.9750 5.7118 2.6318 3.4044 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