Gaussian 09 GINC-KIMIK2131 CBGUSER 000040503 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24010.inp" -scrdir="/scratch/" chk=000040503.chk nprocshared=8 mem=31GB #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 000040503 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 16 16 16 14 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 15.9949146 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 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 0 0 0 2 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 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 9 24 12 15 6 10 11 6 7 9 25 26 8 12 15 16 17 18 27 28 19 29 30 13 14 20 15 21 17 31 32 33 34 35 36 37 38 22 39 23 40 23 41 42 43 44 45 1.3635 1.4257 1.2244 1.2248 1.4615 1.4628 1.4628 1.4982 1.3999 1.3951 1.0893 1.0981 1.3964 1.4771 1.4772 1.4001 1.3935 1.5192 1.096 1.0931 1.5193 1.0973 1.0946 1.4772 1.3963 1.4001 1.4772 1.4001 1.3951 1.0867 1.0869 1.0945 1.0963 1.0956 1.0933 1.0966 1.0945 1.3952 1.0867 1.3952 1.0867 1.3934 1.0862 1.0861 1.0942 1.0951 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 10 6 6 7 4 4 4 5 5 25 5 5 8 7 7 15 1 1 5 4 4 4 18 18 27 4 4 4 19 19 29 2 2 7 12 12 14 13 13 15 3 3 8 8 8 17 9 9 16 10 10 10 33 33 34 11 11 11 36 36 37 13 13 22 14 14 23 20 20 23 21 21 22 1 1 1 43 43 44 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 10 11 11 7 9 9 5 25 26 25 26 26 8 12 12 15 16 16 5 17 17 18 27 28 27 28 28 19 29 30 29 30 30 7 13 13 14 20 20 15 21 21 8 14 14 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 22 39 39 23 40 40 23 41 41 22 42 42 43 44 45 44 45 45 116.9881 110.4965 110.4853 110.4175 123.173 116.8418 119.9851 112.1435 116.1945 108.0734 110.0264 110.1574 99.4226 119.9195 119.6072 120.4732 120.4874 119.9121 119.6005 121.0841 118.8146 120.1013 111.1844 112.3682 111.2482 107.998 103.988 109.6803 111.1828 111.9703 110.9909 109.7551 105.1501 107.5099 122.3022 118.6528 119.0449 120.4795 119.6017 119.9188 120.4804 119.9152 119.6044 120.4881 120.4774 119.0345 119.9838 121.331 118.6852 120.0982 120.3829 119.519 112.5899 109.5029 111.8784 106.2869 109.0981 107.1947 113.2595 109.1337 111.8092 106.0128 109.4845 106.776 119.9806 121.4716 118.5478 119.9836 121.3379 118.6785 120.1015 119.9436 119.9549 120.1003 119.9443 119.9554 109.3105 112.2617 108.3284 109.389 108.6716 108.8092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 24 24 9 9 9 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 7 7 16 16 7 7 15 15 1 1 5 5 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 7 7 12 12 20 20 12 12 14 14 13 13 21 21 13 13 15 15 8 8 31 31 13 13 39 39 14 14 40 40 20 20 41 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 9 9 24 24 24 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 23 5 17 43 44 45 5 25 26 5 25 26 18 27 28 18 27 28 19 29 30 19 29 30 4 25 26 4 25 26 8 12 8 12 1 17 1 17 15 16 15 16 2 13 2 13 3 14 3 14 17 31 17 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 20 14 20 15 21 15 21 22 39 22 39 3 8 3 8 23 40 23 40 9 32 9 32 23 41 23 41 22 42 22 42 21 42 21 42 90.0017 -90.0317 85.1898 -36.38 -156.5527 -60.0077 172.2413 61.6034 177.4968 49.7458 -60.8921 179.9996 -58.8135 64.6052 -57.4652 63.7217 -172.8596 -60.0004 63.1759 -176.6733 177.4579 -59.3658 60.785 -89.9963 40.9664 149.5942 90.0648 -138.9725 -30.3446 -179.9234 0.0766 0.0136 -179.9864 -0.0917 179.9421 179.9674 0.0012 179.9771 -0.014 -0.0229 179.986 -0.0174 -179.9467 179.9825 0.0533 -179.9458 -0.0305 0.0453 179.9606 -0.0003 -179.9738 -179.9915 0.0351 -179.9826 -0.0302 -0.0156 179.9368 75.6842 -166.3078 -47.6108 -48.0299 69.9781 -171.325 -164.5077 -46.4997 72.1973 73.7974 -168.367 -50.4695 -50.6399 67.1958 -174.9068 -166.0081 -48.1725 69.725 -179.9611 0.0319 -0.0292 179.9638 -0.0242 179.9951 179.9828 0.002 -179.9858 0.0188 0.0073 -179.9881 179.9699 0.0546 -0.0493 -179.9646 -0.0163 179.9926 -179.9972 0.0117 0.0152 -179.9377 179.9893 0.0365 -0.0024 179.9913 179.9931 -0.0132 0.0212 -179.9895 -179.9874 0.0019 -0.0119 179.9988 179.9944 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15248 LenP2D= 47936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.21D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00353 0.00428 0.00612 0.00726 0.00845 0.01004 0.01087 0.01348 0.01596 0.01658 0.01692 0.01752 0.01870 0.01903 0.01988 0.02113 0.02116 0.02119 0.02123 0.02156 0.02160 0.02165 0.02166 0.02241 0.02394 0.02563 0.03010 0.04015 0.04212 0.04389 0.04614 0.05337 0.05525 0.05558 0.05572 0.05735 0.05747 0.06366 0.06835 0.09333 0.09645 0.09815 0.10243 0.10758 0.12912 0.13046 0.13277 0.14743 0.15288 0.15598 0.15940 0.15971 0.15997 0.16001 0.16003 0.16015 0.16032 0.16044 0.16085 0.16180 0.16740 0.17377 0.19199 0.19563 0.21998 0.22511 0.22538 0.23069 0.23396 0.24243 0.24352 0.24433 0.24613 0.24707 0.24820 0.24999 0.25387 0.26210 0.28056 0.30256 0.30602 0.31746 0.33070 0.33363 0.33581 0.33800 0.33842 0.34047 0.34090 0.34159 0.34179 0.34278 0.34330 0.34338 0.34385 0.34422 0.34489 0.34524 0.34741 0.34971 0.35091 0.35182 0.35189 0.35202 0.35215 0.35259 0.35316 0.36626 0.37406 0.38297 0.39035 0.40154 0.41352 0.41850 0.41911 0.43722 0.44902 0.45816 0.45927 0.46046 0.46267 0.46600 0.47795 0.49940 0.57136 0.74790 0.87911 0.94209 RFO step: Lambda=-6.01244994D-08. 1 2 0.00074707 0.00000027 0.00000020 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.64469 2.77258 2.40019 2.40986 2.83614 2.81664 2.82090 2.88190 2.69439 2.70452 2.07793 2.10150 2.71375 2.84464 2.81817 2.67123 2.68158 2.91092 2.11731 2.08767 2.90930 2.11729 2.08802 2.83399 2.68741 2.67731 2.81911 2.67681 2.64745 2.06829 2.06590 2.08827 2.09061 2.08629 2.08370 2.09148 2.08608 2.66354 2.06779 2.66229 2.06841 2.68122 2.06990 2.06985 2.09116 2.09102 2.07769 2.06770 1.95784 1.93036 1.95812 2.14638 2.07892 2.05640 1.94608 1.87350 1.93857 1.90183 1.90480 1.89798 2.09932 2.12823 2.05364 2.14255 2.09078 2.04915 2.01871 2.13899 2.12543 1.96779 1.94570 1.87889 1.92215 1.88978 1.85459 1.98087 1.93142 1.87858 1.91759 1.89431 1.85605 2.14608 2.07834 2.05605 2.11786 2.07681 2.08774 2.09823 2.09409 2.09067 2.11889 2.11181 2.05187 2.10823 2.05709 2.11784 2.08260 2.11078 2.08949 1.96180 1.92500 1.91806 1.87602 1.88337 1.89783 1.95728 1.92193 1.92228 1.89136 1.87102 1.89831 2.09761 2.06504 2.12053 2.09616 2.06169 2.12533 2.09646 2.09378 2.09294 2.09414 2.09559 2.09345 1.94290 1.94095 1.82939 1.91747 1.91609 1.91525 -3.13674 -0.00620 1.06670 -1.07772 3.13708 -1.17134 3.03010 0.95734 2.91127 0.82952 -1.24324 2.79528 -1.31542 0.71209 -1.30250 0.86999 2.89749 -1.38265 0.78256 2.80391 2.70011 -1.41786 0.60349 -1.19228 0.87256 2.94283 1.88961 -2.32874 -0.25846 2.99748 -0.21362 -0.08513 2.98695 0.07389 -3.05674 -3.12433 0.02823 -3.01828 0.08188 0.18991 -2.99312 -0.34291 2.87863 2.73091 -0.33074 -3.13852 0.04038 0.04358 -3.06070 -0.01865 3.12954 3.08369 -0.05131 -3.09643 0.01795 0.03344 -3.13537 1.10858 -3.08137 -0.98920 -1.07675 1.01648 3.10865 -3.09773 -1.00450 1.08768 1.01035 3.11793 -1.07174 -1.16236 0.94522 3.03873 3.09803 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0.00002 -0.00003 0.00005 0.00000 -0.00002 -0.00004 0.00005 -0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00008 0.00008 0.00002 -0.00001 -0.00004 0.00000 0.00006 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00010 -0.00002 -0.00004 0.00000 0.00029 0.00013 0.00003 0.00008 0.00005 -0.00021 -0.00020 -0.00025 -0.00010 -0.00009 -0.00014 0.00053 0.00058 0.00052 0.00045 0.00050 0.00044 0.00016 0.00022 0.00020 0.00034 0.00040 0.00037 0.00025 0.00029 0.00029 0.00007 0.00011 0.00011 -0.00025 -0.00027 -0.00008 -0.00009 0.00006 0.00022 -0.00012 0.00005 0.00003 0.00006 0.00004 0.00008 -0.00030 -0.00020 -0.00032 -0.00022 0.00010 0.00013 0.00006 0.00010 -0.00002 0.00005 0.00001 0.00009 0.00017 0.00023 -0.00001 0.00006 0.00076 0.00076 0.00069 0.00073 0.00074 0.00067 0.00072 0.00072 0.00065 0.00001 0.00005 0.00004 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 0.00031 0.00025 0.00021 0.00015 -0.00004 -0.00004 0.00003 0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00010 -0.00013 -0.00010 -0.00013 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00007 -0.00008 -0.00014 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00004 0.00004 -0.00002 -0.00002 0.00010 0.00008 -0.00003 -0.00001 -0.00007 -0.00006 -0.00003 -0.00006 -0.00008 -0.00005 -0.00004 0.00004 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00016 -0.00019 0.00006 -0.00011 -0.00013 0.00012 -0.00001 -0.00011 0.00007 -0.00005 0.00008 -0.00004 0.00006 0.00006 -0.00006 0.00000 -0.00003 -0.00004 0.00007 0.00013 -0.00012 0.00000 0.00005 -0.00012 -0.00006 0.00003 0.00009 0.00000 -0.00001 0.00008 -0.00009 0.00007 -0.00003 -0.00003 -0.00007 0.00009 -0.00004 -0.00006 0.00004 0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00008 0.00009 0.00003 -0.00006 -0.00006 0.00001 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00002 -0.00006 0.00004 -0.00002 0.00008 -0.00028 -0.00017 -0.00022 -0.00023 -0.00028 -0.00045 -0.00053 -0.00061 -0.00021 -0.00029 -0.00038 0.00077 0.00076 0.00066 0.00062 0.00061 0.00051 0.00044 0.00059 0.00054 0.00072 0.00087 0.00082 0.00054 0.00061 0.00071 0.00021 0.00028 0.00037 -0.00036 -0.00053 -0.00003 -0.00020 0.00045 0.00034 0.00013 0.00002 -0.00002 0.00000 0.00015 0.00017 -0.00058 -0.00034 -0.00075 -0.00051 0.00014 0.00026 0.00012 0.00024 0.00003 -0.00002 0.00006 0.00000 -0.00011 -0.00009 0.00001 0.00003 0.00106 0.00105 0.00097 0.00115 0.00114 0.00107 0.00108 0.00107 0.00100 -0.00005 0.00000 -0.00001 -0.00020 -0.00015 -0.00016 -0.00019 -0.00013 -0.00014 0.00070 0.00058 0.00047 0.00034 -0.00005 -0.00011 0.00007 0.00001 0.00008 0.00006 -0.00004 -0.00006 -0.00019 -0.00031 -0.00014 -0.00026 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00005 0.00002 0.00000 0.00003 0.00002 0.00005 0.00004 -0.00002 -0.00002 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00001 2.64465 2.77262 2.40016 2.40985 2.83623 2.81671 2.82088 2.88189 2.69432 2.70446 2.07790 2.10145 2.71367 2.84459 2.81813 2.67127 2.68158 2.91086 2.11731 2.08768 2.90930 2.11729 2.08803 2.83394 2.68742 2.67729 2.81912 2.67679 2.64744 2.06829 2.06589 2.08824 2.09057 2.08628 2.08367 2.09144 2.08610 2.66354 2.06779 2.66229 2.06841 2.68119 2.06989 2.06984 2.09119 2.09099 2.07767 2.06754 1.95765 1.93042 1.95802 2.14626 2.07904 2.05639 1.94597 1.87357 1.93853 1.90192 1.90475 1.89804 2.09937 2.12816 2.05364 2.14252 2.09074 2.04922 2.01883 2.13887 2.12543 1.96784 1.94558 1.87884 1.92218 1.88987 1.85459 1.98086 1.93150 1.87849 1.91766 1.89429 1.85602 2.14601 2.07843 2.05601 2.11779 2.07685 2.08775 2.09823 2.09407 2.09069 2.11892 2.11181 2.05184 2.10823 2.05707 2.11787 2.08260 2.11069 2.08958 1.96183 1.92494 1.91800 1.87603 1.88346 1.89783 1.95726 1.92194 1.92229 1.89141 1.87099 1.89830 2.09761 2.06505 2.12053 2.09617 2.06165 2.12536 2.09645 2.09377 2.09296 2.09415 2.09556 2.09346 1.94286 1.94094 1.82933 1.91751 1.91607 1.91533 -3.13702 -0.00637 1.06648 -1.07795 3.13679 -1.17178 3.02958 0.95673 2.91106 0.82923 -1.24362 2.79605 -1.31466 0.71275 -1.30187 0.87060 2.89801 -1.38221 0.78315 2.80445 2.70084 -1.41699 0.60431 -1.19174 0.87317 2.94354 1.88981 -2.32846 -0.25809 2.99713 -0.21415 -0.08516 2.98675 0.07434 -3.05640 -3.12420 0.02825 -3.01830 0.08188 0.19006 -2.99295 -0.34349 2.87828 2.73016 -0.33125 -3.13838 0.04065 0.04370 -3.06046 -0.01862 3.12952 3.08374 -0.05130 -3.09653 0.01786 0.03345 -3.13534 1.10964 -3.08033 -0.98822 -1.07560 1.01762 3.10972 -3.09665 -1.00343 1.08868 1.01030 3.11793 -1.07175 -1.16256 0.94507 3.03858 3.09784 -1.07771 1.01580 -2.81104 0.28777 0.25357 -2.93081 -0.02064 3.09932 -3.11919 0.00077 -3.11463 0.02310 -0.01507 3.12266 3.05007 -0.12879 -0.06993 3.03439 0.01306 -3.12564 3.13311 -0.00558 -0.03823 3.13022 3.09658 -0.01815 0.01559 -3.12961 -3.12202 0.01597 -0.01262 3.13355 3.12597 -0.01104 -0.00170 3.13532 -3.13968 -0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.003946 0.000747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.515083e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 24 24 24 9 24 12 15 6 10 11 6 7 9 25 26 8 12 15 16 17 18 27 28 19 29 30 13 14 20 15 21 17 31 32 33 34 35 36 37 38 22 39 23 40 23 41 42 43 44 45 1.3995 1.4672 1.2701 1.2752 1.5008 1.4905 1.4928 1.525 1.4258 1.4312 1.0996 1.1121 1.4361 1.5053 1.4913 1.4136 1.419 1.5404 1.1204 1.1047 1.5395 1.1204 1.1049 1.4997 1.4221 1.4168 1.4918 1.4165 1.401 1.0945 1.0932 1.1051 1.1063 1.104 1.1026 1.1068 1.1039 1.4095 1.0942 1.4088 1.0946 1.4188 1.0953 1.0953 1.1066 1.1065 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 10 6 6 7 4 4 4 5 5 25 5 5 8 7 7 15 1 1 5 4 4 4 18 18 27 4 4 4 19 19 29 2 2 7 12 12 14 13 13 15 3 3 8 8 8 17 9 9 16 10 10 10 33 33 34 11 11 11 36 36 37 13 13 22 14 14 23 20 20 23 21 21 22 1 1 1 43 43 44 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 10 11 11 7 9 9 5 25 26 25 26 26 8 12 12 15 16 16 5 17 17 18 27 28 27 28 28 19 29 30 29 30 30 7 13 13 14 20 20 15 21 21 8 14 14 17 31 31 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 22 39 39 23 40 40 23 41 41 22 42 42 43 44 45 44 45 45 118.4707 112.1758 110.6012 112.1923 122.9787 119.1135 117.8231 111.5019 107.3438 111.0721 108.967 109.1367 108.7464 120.2819 121.9385 117.665 122.759 119.7928 117.4077 115.6635 122.5553 121.778 112.7463 111.4803 107.6526 110.1311 108.2763 106.2604 113.4956 110.6624 107.6348 109.8696 108.5362 106.3439 122.9613 119.0803 117.8029 121.3442 118.9923 119.6187 120.2196 119.9826 119.7863 121.4036 120.9978 117.5634 120.793 117.8625 121.3434 119.3242 120.9385 119.719 112.4029 110.2943 109.8968 107.488 107.9092 108.7375 112.1437 110.1186 110.1387 108.3669 107.2015 108.7653 120.1841 118.3183 121.4973 120.101 118.1261 121.7727 120.118 119.9649 119.9167 119.9857 120.0682 119.9456 111.3197 111.2083 104.8161 109.863 109.7836 109.7357 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 24 24 9 9 9 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 12 12 5 5 8 8 7 7 16 16 7 7 15 15 1 1 5 5 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 7 7 12 12 20 20 12 12 14 14 13 13 21 21 13 13 15 15 8 8 31 31 13 13 39 39 14 14 40 40 20 20 41 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 9 9 24 24 24 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 21 21 21 21 17 17 17 17 22 22 22 22 23 23 23 23 23 23 23 5 17 43 44 45 5 25 26 5 25 26 18 27 28 18 27 28 19 29 30 19 29 30 4 25 26 4 25 26 8 12 8 12 1 17 1 17 15 16 15 16 2 13 2 13 3 14 3 14 17 31 17 31 16 32 16 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 20 14 20 15 21 15 21 22 39 22 39 3 8 3 8 23 40 23 40 9 32 9 32 23 41 23 41 22 42 22 42 21 42 21 -179.7217 -0.3553 61.1172 -61.7486 179.7414 -67.1126 173.6121 54.8515 166.8035 47.5282 -71.2324 160.1578 -75.3681 40.7995 -74.6275 49.8466 166.0142 -79.2202 44.8375 160.6521 154.7051 -81.2372 34.5774 -68.3129 49.9938 168.6118 108.2665 -133.4268 -14.8088 171.7432 -12.2394 -4.8777 171.1397 4.2335 -175.1383 -179.0109 1.6173 -172.9346 4.6911 10.8811 -171.4932 -19.6473 164.9331 156.4697 -18.9499 -179.8242 2.3137 2.4968 -175.3654 -1.0687 179.3094 176.6822 -2.9397 -177.4122 1.0285 1.916 -179.6433 63.5171 -176.5496 -56.6767 -61.6935 58.2399 178.1127 -177.4868 -57.5534 62.3194 57.889 178.6442 -61.4061 -66.5983 54.1569 174.1066 177.5043 -61.7406 58.2092 -161.101 16.4546 14.5019 -167.9425 -1.1797 177.584 -178.7202 0.0435 -178.4598 1.3198 -0.8612 178.9184 174.7673 -7.3614 -3.9988 173.8725 0.7471 -179.0887 179.5162 -0.3196 -2.1883 179.3517 177.4203 -1.0397 0.8911 -179.3147 -178.8813 0.9129 -0.7216 179.5405 179.1081 -0.6298 -0.0971 179.6411 -179.8914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.100108 0.000000 6.332887 5.343682 0.000000 3.378958 3.065632 6.782810 0.000000 2.401995 2.828970 4.768375 2.455838 0.000000 2.780670 2.619895 6.129989 1.461502 1.498172 0.000000 3.674006 2.369447 3.602976 3.336138 1.399917 2.549404 0.000000 4.156944 3.615801 2.349056 4.554926 2.420673 3.817933 1.396370 0.000000 1.363488 4.222502 4.999299 3.250037 1.395094 2.465418 2.420371 2.793637 0.000000 2.849491 4.342908 7.068268 1.462755 2.888856 2.402656 3.943214 4.873417 3.060853 0.000000 4.409478 3.715105 8.126062 1.462822 3.747672 2.402548 4.608871 5.911191 4.534994 2.402590 0.000000 4.888953 1.224446 4.119716 3.547008 2.486964 2.949610 1.477142 2.494768 3.768929 4.551009 4.534514 0.000000 6.195951 2.327227 3.602836 4.937905 3.823815 4.426611 2.546135 2.903796 4.966505 5.891217 5.883319 1.477201 0.000000 6.493954 3.588307 2.348974 5.831095 4.303659 5.260413 2.903941 2.546078 5.158714 6.550540 6.950900 2.494865 1.396332 0.000000 5.634004 4.118943 1.224783 5.702792 3.777629 5.044393 2.494990 1.477194 4.270790 6.141375 6.997647 2.894934 2.494912 1.477240 0.000000 3.651325 4.787873 2.794854 5.026481 2.792796 4.289392 2.420711 1.400065 2.416202 4.974567 6.437819 3.777546 4.303663 3.823886 2.487052 0.000000 2.373265 5.027374 4.188764 4.489926 2.416207 3.760138 2.793619 2.420516 1.393478 4.189436 5.851271 4.270720 5.158722 4.966594 3.769061 1.395133 0.000000 4.240859 5.263554 8.051803 2.460447 4.288400 3.758627 5.147318 6.022556 4.482087 1.519222 2.856235 5.561628 6.774519 7.461478 7.155647 6.159585 5.462833 0.000000 5.418883 3.188165 8.267074 2.460525 4.244246 2.882483 4.795019 6.182443 5.316875 3.758619 1.519278 4.285042 5.486589 6.733016 7.066699 6.962393 6.593019 4.242371 0.000000 7.374782 2.759639 4.768429 5.649351 4.973040 5.274643 3.823952 4.303718 6.219511 6.764730 6.337203 2.487120 1.400121 2.420809 3.777776 5.703683 6.524954 7.501818 5.647970 0.000000 7.870882 4.747254 2.794769 7.152186 5.703611 6.631508 4.303795 3.823896 6.524912 7.884705 8.219796 3.777636 2.420705 1.400052 2.487130 4.973130 6.219604 8.708459 7.897050 2.792904 0.000000 8.606835 4.153876 4.999323 7.001032 6.219559 6.638693 4.966703 5.158805 7.387072 8.059250 7.704634 3.769140 2.420568 2.793755 4.270955 6.525008 7.517426 8.739189 6.992707 1.395183 2.416284 0.000000 8.823354 4.969824 4.188779 7.655955 6.524938 7.220294 5.158893 4.966668 7.517385 8.552089 8.546047 4.270859 2.793699 2.420590 3.769221 6.219682 7.387183 9.280818 8.006086 2.416254 1.395234 1.393442 0.000000 1.425655 5.727914 7.084667 4.262602 3.240129 3.380273 4.476607 4.969287 2.378207 3.967094 5.014593 5.605390 6.915038 7.243614 6.408336 4.450331 3.209347 5.364630 5.859100 8.047011 8.605761 9.286954 9.533625 0.000000 3.697963 2.078590 6.287390 2.174410 2.132801 1.089301 2.750310 4.098997 3.282484 3.392835 2.669393 2.689414 4.103580 5.106488 5.136530 4.798418 4.471432 4.621912 2.532928 4.760760 6.414027 6.138768 6.848511 4.031583 0.000000 2.394180 3.600514 6.862638 2.082666 2.141046 1.098070 3.391488 4.526787 2.584544 2.638715 2.632647 3.940686 5.406252 6.181943 5.845136 4.750085 3.956115 4.041565 3.257295 6.261366 7.561979 7.622744 8.190023 2.620226 1.668527 0.000000 2.429356 5.032431 7.679357 2.135655 3.263999 2.680309 4.527415 5.420719 3.120108 1.095985 2.718306 5.263388 6.668978 7.305014 6.791785 5.331539 4.312967 2.130296 4.135899 7.581876 8.675346 8.905193 9.390022 3.322097 3.670719 2.444568 0.000000 2.582933 4.426279 6.256826 2.119790 2.581406 2.708471 3.491922 4.168540 2.517629 1.093117 3.361900 4.336228 5.568295 6.015915 5.436069 4.126522 3.392510 2.075037 4.570102 6.588331 7.333277 7.805159 8.129924 3.927089 3.751292 3.084076 1.789698 0.000000 4.241047 4.502831 8.747336 2.131925 4.112334 2.709254 5.180955 6.450538 4.666643 2.678617 1.097340 5.282004 6.695646 7.720056 7.649538 6.815056 6.042619 3.227048 2.153918 7.214262 9.032316 8.600548 9.418425 4.603080 3.013972 2.468418 2.531145 3.714669 0.000000 5.142808 4.397199 8.723045 2.117815 4.565153 3.363360 5.342210 6.589451 5.295390 2.674011 1.094592 5.208897 6.459678 7.524038 7.614963 7.113570 6.549081 2.493473 2.091788 6.826150 8.738744 8.142735 9.008751 5.872931 3.689881 3.648722 3.102655 3.645151 1.767784 0.000000 4.512210 5.751359 2.520596 6.079093 3.879259 5.375233 3.414229 2.173329 3.391469 5.938965 7.504044 4.665095 4.945219 4.185918 2.718226 1.086701 2.140738 7.048909 8.037233 6.328364 5.116636 6.973987 6.458918 5.242350 5.870503 5.806802 6.279573 5.020822 7.879823 8.147889 0.000000 2.613038 6.095715 4.845789 5.285468 3.403518 4.622689 3.880472 3.402605 2.157571 4.753416 6.601348 5.357587 6.216171 5.929623 4.635519 2.149867 1.086875 5.951037 7.464421 7.592549 7.119337 8.548557 8.342950 3.282970 5.393433 4.640737 4.705395 3.935920 6.676363 7.263732 2.452274 0.000000 4.806379 5.779346 9.034729 2.879598 5.003769 4.195615 5.950956 6.935232 5.232521 2.187107 2.709069 6.256933 7.518637 8.319654 8.089995 7.099458 6.327230 1.094504 4.111282 8.141087 9.573511 9.415097 10.065057 5.738274 4.951018 4.306207 2.426830 3.011514 2.865822 2.119226 8.024500 6.791048 0.000000 4.400836 6.138481 8.285680 3.390206 4.824666 4.538887 5.685984 6.364956 4.737158 2.149881 3.909666 6.281240 7.442707 7.973704 7.511405 6.295925 5.531977 1.096299 5.325728 8.265656 9.202920 9.452863 9.875563 5.587762 5.494938 4.743170 2.522381 2.303062 4.153771 3.559751 7.078553 5.847833 1.752949 0.000000 4.946767 4.982104 7.824688 2.656409 4.496642 4.043175 5.085641 5.952405 4.915015 2.179170 3.077054 5.285881 6.349806 7.063377 6.912291 6.273132 5.805368 1.095577 4.208402 6.960745 8.221637 8.130258 8.697899 6.139100 4.781497 4.570849 3.057880 2.510549 3.745634 2.550856 7.140595 6.404051 1.784068 1.764168 0.000000 5.285456 3.059342 8.127689 2.872811 4.089367 2.724502 4.644708 6.034739 5.169292 4.209021 2.194360 4.149385 5.368123 6.607638 6.927730 6.812751 6.444856 4.979630 1.093252 5.556028 7.782023 6.909108 7.908799 5.495711 2.056108 2.938569 4.431640 4.950202 2.480107 3.031338 7.888932 7.320303 4.901667 6.022039 5.062539 0.000000 6.327595 4.174608 9.337058 3.390687 5.321972 3.923074 5.888598 7.275232 6.342762 4.533897 2.145404 5.317741 6.441835 7.729890 8.131573 8.051756 7.645002 4.769033 1.096554 6.453262 8.840542 7.747326 8.845192 6.694245 3.568672 4.154610 4.824413 5.440317 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0.51393 0.19561 0.51608 0.22261 0.51847 0.26186 0.51489 0.26867 0.51229 0.25626 0.51930 0.26505 0.51535 0.27830 0.51013 0.23551 0.51437 0.19293 0.51434 0.19366 0.51965 0.23638 0.51963 0.23632 0.51907 0.25585 0.51719 0.26087 0.51705 0.24016 0.9758 -0.0581 2.1121 2.3273 -122.8669 -138.8831 -139.9985 -15.3353 5.8084 -3.7217 11.0493 -4.9669 -6.0824 -15.3353 5.8084 -3.7217 -119.9563 -26.9260 7.0502 3.9118 36.9696 24.5516 0.7664 -16.8821 8.9651 -9.3456 -6473.9153 -2986.5790 -791.7068 -267.3022 147.4847 -227.3174 -8.4424 29.9314 3.2004 -1654.7134 -1333.0070 -666.1638 -53.7223 -3.7692 -37.0146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.231504 0.000000 6.437558 5.450055 0.000000 3.727055 3.259230 6.668624 0.000000 2.396197 2.979455 4.894626 2.501205 0.000000 2.781824 2.879462 6.278868 1.500819 1.525035 0.000000 3.696906 2.441245 3.724743 3.205565 1.425811 2.593425 0.000000 4.218269 3.665553 2.414986 4.462275 2.481969 3.898131 1.436057 0.000000 1.399510 4.369769 5.059340 3.505524 1.431170 2.549081 2.446638 2.820073 0.000000 3.531991 4.590823 6.927428 1.490499 3.044979 2.482486 3.876363 4.828130 3.527190 0.000000 4.821089 3.781378 8.005350 1.492758 3.809027 2.461174 4.482359 5.827580 4.829275 2.476028 0.000000 4.954652 1.270124 4.224990 3.402519 2.563153 3.064404 1.505320 2.517069 3.844723 4.446553 4.329563 0.000000 6.246847 2.390367 3.685760 4.607942 3.883271 4.510297 2.573128 2.903768 5.016258 5.511696 5.487601 1.499685 0.000000 6.556312 3.663252 2.410654 5.519381 4.379703 5.356086 2.961343 2.551159 5.202944 6.163747 6.597234 2.547600 1.422117 0.000000 5.705736 4.189011 1.275245 5.523489 3.863558 5.151794 2.569814 1.491310 4.307871 5.938942 6.808218 2.953199 2.526558 1.491808 0.000000 3.732527 4.854334 2.811871 5.069786 2.859148 4.379358 2.465279 1.413552 2.433851 5.123569 6.510639 3.816773 4.316525 3.828043 2.482516 0.000000 2.471761 5.144056 4.212335 4.700755 2.490167 3.868126 2.844700 2.447134 1.419030 4.589699 6.108726 4.341405 5.200016 4.994415 3.784065 1.400969 0.000000 4.952009 5.321731 7.296044 2.523860 4.258077 3.834067 4.730392 5.528031 4.794662 1.540395 3.147953 5.084214 5.826797 6.419095 6.367870 5.931450 5.630952 0.000000 5.889274 3.216486 8.141301 2.535932 4.419074 3.188462 4.729466 6.123504 5.675141 3.814166 1.539536 4.082313 5.073652 6.372314 6.881490 7.055636 6.881825 4.277065 0.000000 7.432027 2.826686 4.861349 5.250779 5.037297 5.356462 3.857404 4.319664 6.285173 6.277187 5.818127 2.513158 1.416773 2.453816 3.822090 5.732292 6.583353 6.408412 5.070353 0.000000 7.941719 4.829541 2.856636 6.776176 5.788916 6.728419 4.375056 3.849355 6.577413 7.383810 7.779181 3.841193 2.458105 1.416505 2.516240 4.991584 6.255543 7.448149 7.435164 2.830207 0.000000 8.669475 4.226847 5.092314 6.547717 6.292551 6.720022 5.017287 5.185758 7.454025 7.465021 7.119925 3.812629 2.449882 2.828398 4.320116 6.558917 7.576225 7.423112 6.346919 1.409486 2.448660 0.000000 8.893948 5.055687 4.264037 7.216889 6.609577 7.313156 5.226724 4.997484 7.580195 7.957524 8.004676 4.332872 2.833827 2.448055 3.810665 6.248804 7.436485 7.895810 7.424277 2.450865 1.408825 1.418843 0.000000 1.467186 6.641641 7.072997 5.103157 3.747879 4.245683 4.909569 5.117861 2.463526 4.654055 6.170794 6.274139 7.479233 7.604072 6.559488 4.264160 2.864074 5.955146 7.316967 8.735086 8.943587 9.913634 10.007187 0.000000 3.638650 2.224057 6.523466 2.108432 2.150562 1.099595 2.824997 4.222855 3.329018 3.406467 2.571802 2.823728 4.293659 5.323545 5.330413 4.906851 4.561710 4.616382 2.758434 4.963819 6.658096 6.367915 7.101493 5.086615 0.000000 2.258192 3.889302 7.056485 2.165483 2.162029 1.112068 3.479097 4.643366 2.610393 2.720360 2.825112 4.121252 5.583512 6.361984 6.008211 4.843646 4.028164 4.227162 3.787483 6.454908 7.754685 7.822522 8.394266 3.631674 1.797718 0.000000 3.495388 5.373440 7.875219 2.167951 3.673132 2.893773 4.736684 5.700363 3.914019 1.120435 2.685757 5.366908 6.533541 7.210334 6.912448 5.832062 5.069369 2.194584 4.199546 7.291358 8.463644 8.519414 9.047531 4.459049 3.810672 2.693643 0.000000 2.860475 4.694684 6.171303 2.107303 2.549332 2.558576 3.394746 4.106293 2.707395 1.104750 3.398747 4.296761 5.328405 5.756047 5.291979 4.190930 3.606797 2.158847 4.625892 6.297988 7.004450 7.442567 7.753690 3.883154 3.608607 2.780677 1.780174 0.000000 4.643837 4.383998 8.676610 2.159631 4.107899 2.611878 5.026309 6.381069 4.941820 2.927580 1.120422 5.022532 6.312048 7.407580 7.496551 6.914908 6.317564 3.855991 2.190447 6.709419 8.654395 8.055414 8.937806 5.914653 2.694984 2.535005 2.725768 3.786341 0.000000 5.464463 4.661744 8.559525 2.109164 4.601220 3.379749 5.228789 6.485449 5.522851 2.516900 1.104934 5.093173 6.098480 7.156355 7.400303 7.138618 6.744370 2.681562 2.161622 6.348565 8.257538 7.556037 8.431351 6.720741 3.641151 3.677382 2.637750 3.592877 1.781284 0.000000 4.643337 5.775389 2.430505 6.111750 3.952959 5.472336 3.444295 2.154564 3.437835 6.079768 7.566209 4.666966 4.902884 4.118576 2.636377 1.094494 2.180786 6.767335 8.092491 6.298846 5.056590 6.941353 6.412534 4.935000 5.986043 5.920631 6.793118 5.103892 7.995924 8.154193 0.000000 2.744920 6.214936 4.848680 5.570364 3.481381 4.739455 3.937794 3.433968 2.191784 5.274353 6.952385 5.432847 6.259622 5.954072 4.644459 2.162501 1.093227 6.306922 7.831674 7.653518 7.148647 8.607009 8.387328 2.534171 5.481332 4.705841 5.603114 4.242288 7.066036 7.543444 2.512353 0.000000 5.736494 5.633742 8.194734 2.849821 5.005397 4.301047 5.480638 6.411192 5.674058 2.211670 2.918887 5.604331 6.335045 7.083518 7.203424 6.921699 6.618791 1.105063 3.953982 6.711242 8.062463 7.721864 8.345888 6.788318 4.923543 4.662933 2.576896 3.100408 3.636530 2.115035 7.791377 7.321398 0.000000 5.202096 6.316748 7.683666 3.473557 4.901798 4.633069 5.431296 6.041302 5.160122 2.186059 4.129213 5.969886 6.663979 7.091628 6.887750 6.235235 5.855087 1.106301 5.348010 7.324619 8.082228 8.270841 8.618544 5.972688 5.522950 4.872535 2.523698 2.482852 4.692093 3.600727 6.975588 6.374506 1.783206 0.000000 5.315564 4.937802 6.544729 2.758892 4.188627 4.021752 4.319001 5.000754 4.861576 2.179269 3.552258 4.540927 5.049256 5.567931 5.632142 5.562758 5.526747 1.104020 4.371149 5.591556 6.496615 6.500456 6.910705 6.372195 4.706191 4.652473 3.108915 2.507106 4.446463 3.218851 6.332332 6.291949 1.786156 1.796512 0.000000 5.677542 2.508403 7.771002 2.816873 4.079552 2.935562 4.322211 5.738392 5.384054 4.264882 2.205840 3.582418 4.669361 6.002347 6.500122 6.702905 6.566727 4.972171 1.102647 4.712130 7.106813 6.051331 7.128534 7.128263 2.167065 3.577760 4.679964 4.891018 2.599095 3.098066 7.741746 7.539343 4.832775 6.040580 4.991478 0.000000 6.732890 4.179934 9.234339 3.482209 5.448911 4.122385 5.819873 7.222337 6.654094 4.620930 2.183407 5.135957 6.074861 7.408405 7.970797 8.139131 7.909310 4.989500 1.106766 5.924438 8.418685 7.140576 8.302634 8.124800 3.649488 4.543870 4.823632 5.527652 2.490507 2.511217 9.184428 8.829567 4.463961 6.014429 5.189545 1.791603 0.000000 6.387131 3.124013 7.766647 2.813199 4.648929 3.681527 4.668321 5.966542 5.974299 3.997439 2.181523 3.831754 4.541992 5.841182 6.520224 7.024122 7.043869 4.129453 1.103907 4.362179 6.773015 5.539313 6.644748 7.822581 3.333931 4.472625 4.600879 4.764599 3.106291 2.486863 7.999129 8.043265 3.798090 5.228347 3.974750 1.776060 1.797111 0.000000 7.492443 2.492095 5.810844 4.961289 5.125851 5.131939 4.163166 4.923462 6.483336 6.139581 5.262701 2.685557 2.162262 3.435164 4.686708 6.321658 6.995993 6.302721 4.297548 1.094226 3.924096 2.189875 3.452444 8.873706 4.591792 6.206748 7.079409 6.335471 6.128497 5.807274 7.011450 8.086627 6.448400 7.304853 5.594841 3.926143 5.046978 3.592463 0.000000 8.362048 5.776342 2.509999 7.554563 6.374190 7.460523 4.983445 4.168525 6.972087 8.025725 8.654778 4.705345 3.437060 2.160172 2.693799 5.080424 6.433865 8.073977 8.417520 3.924311 1.094557 3.452844 2.192433 9.227899 7.478875 8.436904 9.097507 7.530686 9.511063 9.115358 4.907324 7.214100 8.769227 8.600310 7.115766 8.096387 9.426279 7.775981 5.017900 0.000000 9.588356 4.889658 6.165750 7.210046 7.198290 7.473636 5.986246 6.252170 8.420740 8.178688 7.601421 4.686562 3.442013 3.923734 5.415454 7.635915 8.618310 8.047827 6.668989 2.174550 3.439799 1.095345 2.182453 10.874931 7.043038 8.575384 9.211653 8.264817 8.549181 7.979611 8.035620 9.661640 8.220128 8.927357 7.133970 6.416582 7.334829 5.801962 2.528359 4.361019 0.000000 9.945667 6.125844 4.928939 8.264370 7.684820 8.401923 6.295422 5.974422 8.617791 8.963916 9.026687 5.428100 3.929136 3.441213 4.689575 7.160557 8.399978 8.809534 8.411162 3.441741 2.175039 2.182740 1.095316 11.025570 8.191146 9.484325 10.064458 8.757247 9.982071 9.405506 7.215726 9.313216 9.238196 9.493085 7.788076 8.142958 9.250808 7.583927 4.359380 2.534032 2.511893 0.000000 2.134890 7.095634 6.906354 5.381414 4.119719 4.760677 5.141131 5.154602 2.790297 4.677850 6.552971 6.572853 7.647475 7.632145 6.513478 4.171804 2.849029 5.776968 7.769163 8.935853 8.906209 10.035107 10.022757 1.106592 5.707381 4.288817 4.547413 3.779850 6.423341 6.970359 4.702793 2.332159 6.694702 5.618648 6.156285 7.685483 8.617388 8.162209 9.162390 9.104103 11.020425 11.000686 0.000000 2.133455 6.911404 6.982522 5.848632 4.123409 4.800379 5.138525 5.182152 2.792963 5.575538 6.934859 6.517142 7.679599 7.709514 6.574720 4.205999 2.861022 6.900582 7.949813 8.978913 9.026364 10.124244 10.146068 1.106519 5.497658 4.243057 5.464789 4.772220 6.671645 7.584272 4.754201 2.339574 7.752696 6.971846 7.223791 7.626192 8.777975 8.459013 9.171121 9.246684 11.113039 11.147983 1.811356 0.000000 2.046084 7.215013 8.133023 5.396892 4.441348 4.602796 5.727054 6.096167 3.330646 4.896514 6.258622 6.998752 8.286594 8.528901 7.561114 5.329625 3.934409 6.221604 7.485638 9.476876 9.891972 10.710438 10.897757 1.099465 5.418536 3.773567 4.449210 4.308612 5.827997 6.757880 6.030492 3.628272 6.940052 6.199187 6.799471 7.351185 8.180074 8.102043 9.515088 10.230164 11.631303 11.935384 1.804709 1.804117 0.000000 0.3193589 0.1901004 0.1368035 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= 273 273 274 274 274 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 15245 LenP2D= 47715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.72D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 274 274 274 275 275 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.29675846385 -1053.38396210485 -0.087203641005 -1053.34355367445 0.040408430405 -1052.17325244401 1.170301230443 -1053.64317570384 -1.469923259839 -1053.66061789504 -0.017442191197 -1053.71615120358 -0.055533308542 -1053.71816234922 -0.002011145641 -1053.71829900924 -0.000136660011 -1053.71839150833 -0.000092499090 -1053.71839528088 -0.000003772551 -1053.71839675216 -0.000001471286 -1053.71825456580 0.000142186364 -1053.71825494178 -0.000000375978 -1053.71825479472 0.000000147060 -1053.71825512464 -0.000000329921 -1053.71825513927 -0.000000014636 -1053.71825514041 -0.000000001137 -1053.71825514061 -0.000000000200 -1053.71825514056 0.000000000048 -1053.71825514061 -0.000000000045 -1053.71825514 21 1.050421832557e+03 -6.603850117638e+03 2.426147296051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83900961e-01 -2.28668877e-02 8.30951779e-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 8 8 8 7 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 0.023317211 0.004455203 -0.016879069 0.024155261 0.058679116 0.015652705 -0.035417754 -0.059127316 -0.017220020 -0.006973537 0.004863669 -0.004098141 0.011244227 0.016095579 0.007852064 0.009613033 -0.005596973 0.020625532 0.004180453 0.007789968 -0.000505872 -0.009746143 -0.004889690 -0.002075681 -0.017727296 -0.012640036 0.001225442 0.000822447 0.007220010 -0.023114699 -0.015313792 0.015733824 -0.000811186 -0.024757527 -0.031355953 -0.010659611 0.003415430 0.001829660 0.000982163 -0.002937618 -0.006822217 -0.001911699 0.022501457 0.034467013 0.010478729 0.002628631 -0.009714786 -0.002677466 -0.005828610 -0.014439990 -0.004278682 0.008359012 0.002322255 -0.010170620 0.002376000 0.013755449 0.007174225 -0.001356591 0.011510537 0.002249415 -0.011002769 -0.004588540 -0.002475121 -0.000540232 0.011879377 0.002458938 -0.011043980 -0.005401299 -0.002657899 0.008819661 -0.007015153 0.015353636 -0.008078605 0.011194500 -0.010002203 0.014932165 -0.012732884 0.003708467 0.006623552 -0.007808818 0.008032808 -0.005042002 -0.007342270 0.006639405 0.013623356 -0.004734447 0.007714140 0.002569034 -0.003398205 -0.007524656 -0.007213930 -0.001186711 -0.001292773 0.004960799 -0.003510347 -0.000432681 0.003721510 0.005623524 0.000100997 0.002825676 -0.004709085 -0.004298763 -0.005084291 0.003545466 -0.001159857 -0.004140186 -0.002523744 0.005290287 0.004380506 0.006503762 0.001314611 -0.004668305 -0.003604248 -0.001722075 0.007575084 0.000916411 0.001122386 0.002374378 -0.007185259 -0.001186337 -0.002796075 0.005524510 0.000733377 -0.006250800 -0.000178013 -0.000899050 0.000041658 -0.009127925 0.004892370 -0.004510743 0.003354638 0.005718752 0.005370249 0.002369435 -0.001266288 0.059127316 0.012306631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.76367129631 -1053.76368016342 -0.000008867106 -1053.76368004863 0.000000114795 -1053.76368020522 -0.000000156595 -1053.76368022008 -0.000000014856 -1053.76368022234 -0.000000002262 -1053.76368022252 -0.000000000185 -1053.76368022258 -0.000000000057 -1053.76368022257 0.000000000010 -1053.76368022 9 1.048529785930e+03 -6.533639715400e+03 2.392247753515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807738268. IVT= 261160 IEndB= 261160 NGot= 4160749568 MDV= 3364343753 LenX= 3364343753 LenY= 3364263788 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 -18.813417 -18.758063 -18.753411 -13.979675 -9.996643 -9.990639 -9.986439 -9.967374 -9.936892 -9.933224 -9.930780 -9.930068 -9.926910 -9.926669 -9.924912 -9.924586 -9.922641 -9.920285 -9.919853 -9.909424 -9.908131 -9.906688 -9.875154 -9.865442 -0.989918 -0.953126 -0.946133 -0.826490 -0.803665 -0.793408 -0.732159 -0.717074 -0.696743 -0.694741 -0.674762 -0.661415 -0.649736 -0.618138 -0.601483 -0.586440 -0.568934 -0.548253 -0.543284 -0.518410 -0.503296 -0.497482 -0.485400 -0.462575 -0.451603 -0.435640 -0.432607 -0.429655 -0.415805 -0.411409 -0.404350 -0.396517 -0.392700 -0.389152 -0.386787 -0.379046 -0.375123 -0.370954 -0.361447 -0.357983 -0.349424 -0.348616 -0.343675 -0.329810 -0.326996 -0.324402 -0.323119 -0.313440 -0.311831 -0.303988 -0.299617 -0.292079 -0.287005 -0.283085 -0.275534 -0.245446 -0.241234 -0.238898 -0.213830 -0.210985 -0.204063 -0.153204 -0.129926 -0.090779 -0.053124 -0.046259 0.001409 0.009621 0.025019 0.073343 0.081211 0.088302 0.096285 0.100203 0.103744 0.111944 0.120061 0.122239 0.124025 0.129088 0.134744 0.138455 0.140129 0.146325 0.147269 0.154068 0.159815 0.164010 0.170231 0.178421 0.180258 0.182205 0.182838 0.187756 0.190273 0.194091 0.195851 0.198030 0.202175 0.206486 0.211218 0.212916 0.222220 0.233005 0.235210 0.240063 0.248050 0.251813 0.255057 0.263199 0.270332 0.272379 0.274768 0.278899 0.281643 0.293816 0.295653 0.299655 0.304360 0.305517 0.317235 0.319080 0.324399 0.326837 0.335548 0.339612 0.345176 0.348784 0.352326 0.358980 0.362375 0.366881 0.370583 0.371635 0.376300 0.379064 0.385558 0.388725 0.390337 0.392716 0.406561 0.408934 0.421960 0.422817 0.434117 0.437065 0.449572 0.454987 0.460650 0.469201 0.477907 0.484520 0.494488 0.502366 0.504585 0.509633 0.517329 0.524618 0.535729 0.545213 0.552444 0.568381 0.589528 0.597423 0.601825 0.609996 0.617671 0.630860 0.644788 0.661042 0.667909 0.686451 0.694703 0.729354 0.735206 0.747037 0.787345 0.792803 0.798858 0.820370 0.824230 0.828005 0.841277 0.845408 0.856520 0.870271 0.886588 0.911318 0.917614 0.922128 0.934614 0.941214 0.954165 0.969607 0.985308 0.994991 0.995336 1.002056 1.012343 1.027437 1.034671 1.040339 1.052976 1.063727 1.075451 1.089923 1.093533 1.105061 1.109139 1.123998 1.131275 1.141326 1.157769 1.168872 1.181377 1.186426 1.192764 1.222561 1.225123 1.238149 1.260166 1.276380 1.285826 1.316238 1.333017 1.348846 1.413377 1.431105 1.465667 1.489810 1.567335 1.686222 1.774013 1.794236 22.261584 22.432181 22.497643 22.502456 22.529022 22.563844 22.572712 22.576532 22.591830 22.611793 22.646414 22.657939 22.665778 22.681259 22.699059 22.706214 22.724323 22.747510 22.780446 22.806759 31.555853 41.548149 41.549852 41.575577 29.116092 29.116270 29.117193 22.049752 15.954177 15.954024 15.955351 15.958119 15.952463 15.953633 15.951735 15.951788 15.951803 15.953410 15.955359 15.955762 15.953305 15.953835 15.953926 15.956260 15.958734 15.958911 15.957026 15.956916 2.536529 2.600228 2.598364 1.693502 1.598628 1.534483 1.631108 1.613663 1.682449 1.690132 1.395068 1.607907 1.560597 1.673587 1.648641 1.487957 1.561490 1.395959 1.544700 1.478427 1.616998 1.368749 1.377165 1.628702 1.336126 1.423615 1.183961 1.448747 1.177935 1.146176 1.342373 1.242686 1.266023 1.169730 1.441684 1.481035 1.659949 1.290389 1.710278 1.508925 1.410787 1.257550 1.481161 1.477861 1.245092 1.331852 1.399024 1.286535 1.650171 1.306867 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0.92462 0.91023 0.86943 0.23258 0.21135 0.14254 1.17425 0.81434 0.72652 0.68464 0.89661 0.88646 0.92511 0.15437 0.16826 0.24356 1.17439 0.81396 0.75524 0.56424 0.89739 0.94271 0.76851 0.08932 0.17794 0.20081 1.17439 0.81396 0.75544 0.56163 0.89426 0.95209 0.76262 0.11141 0.14137 0.20537 1.17443 0.81411 0.75724 0.53924 0.89439 0.93587 0.76870 0.04785 0.10293 0.19400 1.17443 0.81411 0.75680 0.54324 0.91540 0.91194 0.77210 0.16758 -0.04372 0.21730 1.17435 0.81429 0.74890 0.69208 0.90505 0.76112 0.96875 0.19113 0.09450 0.18707 0.50871 0.23485 0.51147 0.24275 0.51201 0.30793 0.51900 0.26081 0.51319 0.30349 0.51826 0.28171 0.50900 0.20076 0.51505 0.23505 0.51269 0.28015 0.50971 0.28597 0.50883 0.26191 0.51054 0.24624 0.50975 0.29670 0.50954 0.27356 0.51049 0.20316 0.50990 0.20127 0.51506 0.24728 0.51509 0.24662 0.51128 0.26247 0.51118 0.26049 0.51231 0.23685 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 O O O N 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 -0.262149 -0.197564 -0.209020 -0.111024 0.253033 -0.530672 0.169021 0.264221 0.163691 -0.303850 -0.309841 -0.188518 0.277956 0.250349 -0.222624 -0.432660 -0.374780 -0.686162 -0.674128 -0.384515 -0.372534 -0.228738 -0.229175 -0.537247 0.256448 0.245783 0.180064 0.220193 0.183322 0.200028 0.290241 0.249896 0.207159 0.204320 0.229261 0.243223 0.193545 0.216907 0.286344 0.288829 0.237664 0.238283 0.226249 0.228338 0.250833 0.00000 1.13213860e+00 -4.50199871e-01 -2.15686459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8776 -1.1443 -0.5482 3.1449 -119.5430 -131.0204 -145.1147 -23.2030 5.4126 -7.2568 12.3497 0.8723 -13.2220 -23.2030 5.4126 -7.2568 -83.9487 -59.7052 -54.6363 33.3384 -6.0547 -27.8503 -20.3062 -22.2692 -6.0293 -4.8098 -5751.3215 -3435.2945 -1029.3830 -242.6295 -40.0940 -156.4513 90.2531 -257.2551 170.5021 -1461.6138 -1216.3212 -792.1948 -37.2124 -30.7029 42.5042 0 -1053.7636802 4.723E-9 1.296E-5 9.181706,0.6485227,-9.8302286,-17.2508382,4.0241217,-5.3952824 C01 [X(C20H21N1O3)] 1.1321386 -0.4501999 -0.2156865 @ -0.000004884 -0.000023800 -0.000012868 0.000010600 -0.000023159 0.000011387 0.000010690 0.000025992 0.000011676 -0.000035893 0.000015666 -0.000018215 -0.000018103 -0.000021410 0.000010638 -0.000016566 0.000009646 0.000028043 -0.000012683 -0.000019224 -0.000010447 0.000004985 0.000043464 0.000006778 0.000003218 0.000049986 0.000001728 0.000016402 -0.000014853 -0.000037848 0.000017315 0.000004333 0.000016823 0.000001682 0.000010921 -0.000014992 0.000011765 0.000011032 0.000005543 -0.000007228 -0.000006475 -0.000002213 -0.000008605 -0.000022905 -0.000002681 0.000021627 -0.000012343 0.000005197 0.000001976 -0.000015584 -0.000014508 0.000002725 0.000009538 0.000002077 0.000006669 0.000005741 0.000013128 0.000004880 -0.000005990 0.000000626 0.000002714 0.000008332 0.000002473 -0.000010100 -0.000009342 -0.000005085 0.000006769 0.000015127 0.000007685 -0.000021663 -0.000015569 0.000040145 0.000011314 -0.000003167 0.000000931 -0.000009221 -0.000001152 -0.000007076 -0.000007334 0.000001507 0.000005741 0.000002129 -0.000000536 0.000003201 0.000000014 0.000005882 -0.000015440 0.000004703 -0.000012560 -0.000005912 -0.000004624 0.000002703 0.000000686 0.000014302 0.000004194 0.000016832 0.000006850 -0.000009004 0.000005217 -0.000009059 -0.000002381 0.000001585 0.000002558 -0.000003425 0.000003899 0.000008287 -0.000007573 -0.000010797 -0.000010408 -0.000005223 -0.000007481 -0.000004790 0.000006097 -0.000008680 -0.000000264 0.000001166 -0.000000393 -0.000000043 0.000000389 0.000003772 0.000004141 0.000001178 0.000002796 0.000001528 -0.000001990 0.000001322 -0.000003468 0.000000343 -0.000017723 0.000002832 0.000007035 -0.000009198 0.000002262 -0.000002609 -0.000008372 302.2188999999998 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000040503 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26552.inp" -scrdir="/scratch/" chk=000040503-Freq.chk nprocshared=8 mem=31GB #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 000040503 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 16 16 16 14 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 15.9949146 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 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 0 0 0 2 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 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| 0.000142 0.000047 0.112346 0.025752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.991334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2039.0985242690 282 660 282 86 86 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.231504 0.000000 6.437557 5.450056 0.000000 3.727054 3.259230 6.668624 0.000000 2.396197 2.979455 4.894625 2.501205 0.000000 2.781823 2.879462 6.278868 1.500820 1.525035 0.000000 3.696907 2.441245 3.724742 3.205565 1.425812 2.593426 0.000000 4.218268 3.665554 2.414986 4.462274 2.481969 3.898131 1.436057 0.000000 1.399510 4.369770 5.059339 3.505524 1.431171 2.549082 2.446639 2.820072 0.000000 3.531991 4.590823 6.927428 1.490499 3.044979 2.482486 3.876364 4.828130 3.527190 0.000000 4.821089 3.781377 8.005349 1.492758 3.809027 2.461175 4.482359 5.827579 4.829275 2.476028 0.000000 4.954652 1.270124 4.224990 3.402519 2.563153 3.064404 1.505320 2.517069 3.844723 4.446553 4.329563 0.000000 6.246847 2.390367 3.685760 4.607942 3.883271 4.510297 2.573127 2.903768 5.016258 5.511696 5.487600 1.499685 0.000000 6.556311 3.663252 2.410655 5.519381 4.379703 5.356086 2.961342 2.551159 5.202944 6.163746 6.597233 2.547600 1.422117 0.000000 5.705736 4.189012 1.275245 5.523489 3.863559 5.151794 2.569814 1.491311 4.307871 5.938943 6.808218 2.953199 2.526559 1.491808 0.000000 3.732527 4.854335 2.811870 5.069786 2.859149 4.379359 2.465280 1.413551 2.433851 5.123570 6.510639 3.816773 4.316524 3.828043 2.482515 0.000000 2.471761 5.144057 4.212334 4.700754 2.490167 3.868125 2.844700 2.447134 1.419030 4.589699 6.108725 4.341405 5.200016 4.994415 3.784065 1.400970 0.000000 4.952009 5.321730 7.296044 2.523860 4.258076 3.834067 4.730392 5.528031 4.794663 1.540394 3.147952 5.084213 5.826796 6.419094 6.367870 5.931450 5.630952 0.000000 5.889274 3.216485 8.141301 2.535932 4.419074 3.188462 4.729465 6.123504 5.675141 3.814165 1.539536 4.082313 5.073652 6.372313 6.881490 7.055636 6.881824 4.277064 0.000000 7.432027 2.826686 4.861349 5.250779 5.037297 5.356463 3.857404 4.319665 6.285174 6.277187 5.818127 2.513158 1.416773 2.453816 3.822091 5.732292 6.583353 6.408411 5.070353 0.000000 7.941718 4.829541 2.856636 6.776176 5.788916 6.728420 4.375056 3.849356 6.577414 7.383810 7.779180 3.841193 2.458105 1.416506 2.516240 4.991584 6.255543 7.448148 7.435163 2.830207 0.000000 8.669475 4.226847 5.092315 6.547717 6.292550 6.720022 5.017287 5.185759 7.454026 7.465021 7.119925 3.812629 2.449882 2.828397 4.320116 6.558917 7.576225 7.423111 6.346919 1.409486 2.448660 0.000000 8.893947 5.055687 4.264037 7.216888 6.609577 7.313156 5.226723 4.997484 7.580195 7.957524 8.004676 4.332872 2.833827 2.448055 3.810664 6.248804 7.436484 7.895809 7.424277 2.450865 1.408824 1.418843 0.000000 1.467186 6.641641 7.072996 5.103156 3.747879 4.245682 4.909569 5.117860 2.463525 4.654055 6.170794 6.274138 7.479232 7.604072 6.559487 4.264160 2.864074 5.955146 7.316966 8.735085 8.943587 9.913633 10.007187 0.000000 3.638651 2.224057 6.523466 2.108433 2.150563 1.099596 2.824997 4.222855 3.329019 3.406468 2.571802 2.823728 4.293658 5.323544 5.330414 4.906852 4.561710 4.616382 2.758434 4.963818 6.658095 6.367914 7.101493 5.086615 0.000000 2.258192 3.889301 7.056485 2.165483 2.162028 1.112067 3.479097 4.643366 2.610393 2.720360 2.825112 4.121252 5.583512 6.361983 6.008211 4.843646 4.028164 4.227162 3.787483 6.454908 7.754684 7.822522 8.394265 3.631674 1.797718 0.000000 3.495387 5.373439 7.875218 2.167951 3.673131 2.893773 4.736684 5.700363 3.914019 1.120434 2.685756 5.366908 6.533540 7.210334 6.912448 5.832063 5.069369 2.194585 4.199545 7.291357 8.463643 8.519413 9.047531 4.459049 3.810672 2.693643 0.000000 2.860475 4.694684 6.171303 2.107303 2.549332 2.558577 3.394747 4.106292 2.707395 1.104750 3.398748 4.296761 5.328404 5.756046 5.291979 4.190931 3.606796 2.158847 4.625893 6.297988 7.004450 7.442567 7.753689 3.883154 3.608608 2.780677 1.780175 0.000000 4.643837 4.383997 8.676610 2.159631 4.107898 2.611878 5.026309 6.381069 4.941820 2.927580 1.120423 5.022532 6.312048 7.407580 7.496551 6.914908 6.317564 3.855991 2.190448 6.709420 8.654395 8.055414 8.937806 5.914652 2.694984 2.535005 2.725767 3.786341 0.000000 5.464463 4.661743 8.559524 2.109164 4.601220 3.379749 5.228788 6.485449 5.522851 2.516900 1.104933 5.093173 6.098479 7.156353 7.400303 7.138618 6.744369 2.681562 2.161621 6.348564 8.257537 7.556036 8.431351 6.720740 3.641150 3.677381 2.637749 3.592877 1.781284 0.000000 4.643338 5.775389 2.430505 6.111750 3.952959 5.472336 3.444295 2.154563 3.437835 6.079768 7.566209 4.666966 4.902884 4.118576 2.636377 1.094493 2.180786 6.767334 8.092491 6.298846 5.056590 6.941353 6.412534 4.934999 5.986043 5.920631 6.793118 5.103892 7.995924 8.154193 0.000000 2.744921 6.214937 4.848680 5.570364 3.481381 4.739454 3.937795 3.433968 2.191784 5.274354 6.952385 5.432847 6.259622 5.954072 4.644459 2.162501 1.093228 6.306922 7.831674 7.653518 7.148647 8.607009 8.387328 2.534171 5.481332 4.705841 5.603114 4.242288 7.066036 7.543444 2.512353 0.000000 5.736494 5.633741 8.194734 2.849821 5.005397 4.301047 5.480638 6.411191 5.674059 2.211669 2.918886 5.604331 6.335045 7.083517 7.203424 6.921699 6.618791 1.105063 3.953981 6.711242 8.062463 7.721863 8.345887 6.788318 4.923543 4.662933 2.576896 3.100409 3.636530 2.115035 7.791377 7.321399 0.000000 5.202095 6.316748 7.683667 3.473558 4.901798 4.633069 5.431297 6.041302 5.160123 2.186059 4.129213 5.969887 6.663979 7.091628 6.887751 6.235236 5.855087 1.106302 5.348010 7.324620 8.082228 8.270841 8.618544 5.972688 5.522951 4.872536 2.523698 2.482852 4.692094 3.600728 6.975589 6.374507 1.783206 0.000000 5.315563 4.937802 6.544729 2.758892 4.188627 4.021752 4.319001 5.000753 4.861576 2.179268 3.552257 4.540926 5.049255 5.567930 5.632142 5.562758 5.526747 1.104019 4.371149 5.591556 6.496614 6.500456 6.910704 6.372194 4.706191 4.652472 3.108915 2.507105 4.446463 3.218851 6.332331 6.291949 1.786156 1.796512 0.000000 5.677542 2.508401 7.771002 2.816873 4.079552 2.935562 4.322210 5.738392 5.384054 4.264883 2.205840 3.582417 4.669361 6.002346 6.500121 6.702905 6.566727 4.972170 1.102648 4.712129 7.106812 6.051330 7.128534 7.128263 2.167064 3.577760 4.679964 4.891018 2.599096 3.098066 7.741745 7.539343 4.832775 6.040580 4.991478 0.000000 6.732890 4.179933 9.234339 3.482209 5.448911 4.122385 5.819873 7.222337 6.654095 4.620930 2.183407 5.135956 6.074860 7.408404 7.970797 8.139131 7.909310 4.989499 1.106765 5.924437 8.418684 7.140575 8.302634 8.124799 3.649487 4.543870 4.823632 5.527653 2.490508 2.511217 9.184427 8.829567 4.463961 6.014429 5.189544 1.791604 0.000000 6.387131 3.124011 7.766646 2.813199 4.648928 3.681527 4.668321 5.966541 5.974299 3.997439 2.181523 3.831753 4.541992 5.841181 6.520224 7.024122 7.043868 4.129453 1.103907 4.362178 6.773014 5.539312 6.644748 7.822580 3.333930 4.472625 4.600879 4.764599 3.106292 2.486863 7.999129 8.043265 3.798090 5.228348 3.974750 1.776059 1.797111 0.000000 7.492443 2.492095 5.810845 4.961289 5.125851 5.131940 4.163166 4.923463 6.483336 6.139581 5.262701 2.685557 2.162262 3.435164 4.686708 6.321659 6.995993 6.302720 4.297548 1.094226 3.924096 2.189874 3.452445 8.873706 4.591792 6.206749 7.079409 6.335471 6.128498 5.807273 7.011450 8.086628 6.448399 7.304854 5.594841 3.926143 5.046978 3.592462 0.000000 8.362048 5.776342 2.509999 7.554563 6.374190 7.460523 4.983444 4.168525 6.972087 8.025725 8.654778 4.705345 3.437060 2.160172 2.693798 5.080423 6.433864 8.073977 8.417520 3.924311 1.094557 3.452845 2.192433 9.227898 7.478875 8.436903 9.097506 7.530686 9.511063 9.115357 4.907324 7.214099 8.769227 8.600310 7.115765 8.096386 9.426278 7.775980 5.017900 0.000000 9.588356 4.889658 6.165751 7.210046 7.198290 7.473637 5.986246 6.252171 8.420740 8.178688 7.601421 4.686562 3.442013 3.923734 5.415454 7.635915 8.618310 8.047827 6.668989 2.174550 3.439798 1.095345 2.182454 10.874930 7.043038 8.575384 9.211653 8.264817 8.549181 7.979610 8.035620 9.661640 8.220128 8.927358 7.133970 6.416581 7.334829 5.801962 2.528359 4.361019 0.000000 9.945667 6.125843 4.928939 8.264369 7.684820 8.401923 6.295421 5.974422 8.617791 8.963916 9.026686 5.428100 3.929136 3.441212 4.689575 7.160556 8.399977 8.809533 8.411162 3.441741 2.175038 2.182740 1.095315 11.025569 8.191145 9.484324 10.064457 8.757247 9.982071 9.405505 7.215725 9.313215 9.238195 9.493085 7.788076 8.142957 9.250807 7.583926 4.359380 2.534032 2.511893 0.000000 2.134890 7.095633 6.906353 5.381413 4.119718 4.760676 5.141131 5.154601 2.790296 4.677849 6.552970 6.572852 7.647474 7.632144 6.513478 4.171804 2.849029 5.776968 7.769163 8.935852 8.906208 10.035107 10.022756 1.106592 5.707381 4.288817 4.547413 3.779850 6.423340 6.970359 4.702793 2.332159 6.694702 5.618648 6.156284 7.685483 8.617387 8.162209 9.162390 9.104102 11.020425 11.000685 0.000000 2.133455 6.911404 6.982521 5.848631 4.123409 4.800378 5.138525 5.182151 2.792962 5.575539 6.934859 6.517142 7.679599 7.709514 6.574720 4.205999 2.861021 6.900582 7.949813 8.978913 9.026364 10.124244 10.146068 1.106520 5.497658 4.243057 5.464789 4.772221 6.671645 7.584272 4.754201 2.339573 7.752696 6.971847 7.223791 7.626192 8.777975 8.459013 9.171121 9.246683 11.113039 11.147982 1.811356 0.000000 2.046085 7.215013 8.133022 5.396892 4.441348 4.602796 5.727055 6.096166 3.330646 4.896515 6.258623 6.998752 8.286594 8.528901 7.561114 5.329625 3.934409 6.221604 7.485639 9.476876 9.891971 10.710438 10.897757 1.099465 5.418537 3.773568 4.449210 4.308612 5.827996 6.757880 6.030492 3.628272 6.940052 6.199187 6.799470 7.351185 8.180075 8.102043 9.515089 10.230163 11.631303 11.935384 1.804708 1.804118 0.000000 C20H21NO3 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 0 302.2188999999998 AuxInfo=1/0/N:18,19,24,10,11,23,22,21,20,16,17,6,14,13,8,5,9,7,15,12,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:45OO1O1NC3CC3C3C3CCC3C3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;s1s5;s4;s4;s2s7;s12;s13;s3s8s14;s8;s9s16;s10;s11;s13;s14;s20;s21s22;s1;s6;s6;s10;s10;s11;s11;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3193589 0.1901004 0.1368035 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= 17391 NPrTT= 88977 LenC2= 15245 LenP2D= 47715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.72D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.36266233857 -1053.48504393330 -0.122381594729 -1053.56189489948 -0.076850966185 -1052.94436418767 0.617530711816 -1053.71868555275 -0.774321365084 -1053.76156997066 -0.042884417913 -1053.76342471668 -0.001854746012 -1053.76362794241 -0.000203225731 -1053.76366479567 -0.000036853264 -1053.76367794100 -0.000013145331 -1053.76359886896 0.000079072046 -1053.76359836484 0.000000504117 -1053.76359935008 -0.000000985240 -1053.76359943438 -0.000000084302 -1053.76359950878 -0.000000074401 -1053.76359951176 -0.000000002980 -1053.76359951211 -0.000000000349 -1053.76359951221 -0.000000000092 -1053.76359951222 -0.000000000017 -1053.76359951 19 1.048530214322e+03 -6.533640366785e+03 2.392248028682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738736. IVT= 261628 IEndB= 261628 NGot= 4160749568 MDV= 3364343285 LenX= 3364343285 LenY= 3364263320 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490363. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.19D+03 1.58D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.97D+02 2.74D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 8.63D-01 7.34D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 4.02D-04 1.59D-03. 90 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 6.80D-08 2.22D-05. 11 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 7.38D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 2.91D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 643 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.494 14.895 273.469 20.150 -20.978 144.609 672.480 -18.480 590.660 80.934 -100.727 264.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4144.300S Sun May 7 04:22:51 2017 -18.81342 -18.75805 -18.75341 -13.97967 -9.99663 -9.99064 -9.98643 -9.96737 -9.93688 -9.93321 -9.93078 -9.93007 -9.92691 -9.92667 -9.92491 -9.92458 -9.92264 -9.92028 -9.91985 -9.90943 -9.90812 -9.90668 -9.87515 -9.86544 -0.98992 -0.95312 -0.94613 -0.82649 -0.80366 -0.79340 -0.73216 -0.71708 -0.69674 -0.69474 -0.67476 -0.66142 -0.64974 -0.61814 -0.60148 -0.58644 -0.56894 -0.54825 -0.54328 -0.51841 -0.50329 -0.49748 -0.48540 -0.46258 -0.45160 -0.43564 -0.43260 -0.42965 -0.41580 -0.41141 -0.40435 -0.39651 -0.39270 -0.38915 -0.38679 -0.37904 -0.37512 -0.37095 -0.36145 -0.35798 -0.34942 -0.34861 -0.34367 -0.32981 -0.32699 -0.32440 -0.32312 -0.31344 -0.31183 -0.30399 -0.29962 -0.29208 -0.28700 -0.28308 -0.27553 -0.24545 -0.24123 -0.23890 -0.21383 -0.21099 -0.20406 -0.15320 -0.12992 -0.09078 -0.05312 -0.04626 0.00142 0.00962 0.02503 0.07335 0.08121 0.08831 0.09629 0.10019 0.10373 0.11195 0.12006 0.12226 0.12404 0.12909 0.13475 0.13844 0.14013 0.14633 0.14729 0.15405 0.15983 0.16401 0.17025 0.17842 0.18026 0.18220 0.18286 0.18776 0.19030 0.19411 0.19585 0.19803 0.20218 0.20649 0.21123 0.21290 0.22222 0.23304 0.23523 0.24008 0.24806 0.25181 0.25506 0.26323 0.27035 0.27239 0.27477 0.27891 0.28164 0.29384 0.29568 0.29968 0.30438 0.30555 0.31723 0.31910 0.32440 0.32685 0.33561 0.33961 0.34521 0.34879 0.35230 0.35897 0.36237 0.36688 0.37060 0.37164 0.37631 0.37904 0.38559 0.38873 0.39033 0.39272 0.40658 0.40892 0.42195 0.42286 0.43413 0.43718 0.44955 0.45500 0.46065 0.46920 0.47791 0.48454 0.49453 0.50242 0.50461 0.50968 0.51739 0.52460 0.53577 0.54523 0.55247 0.56840 0.58954 0.59743 0.60189 0.60998 0.61767 0.63084 0.64479 0.66110 0.66792 0.68642 0.69471 0.72939 0.73521 0.74702 0.78735 0.79278 0.79886 0.82039 0.82421 0.82801 0.84123 0.84539 0.85654 0.87029 0.88658 0.91131 0.91763 0.92217 0.93461 0.94123 0.95417 0.96963 0.98532 0.99500 0.99536 1.00207 1.01232 1.02743 1.03465 1.04034 1.05298 1.06373 1.07548 1.08993 1.09355 1.10508 1.10914 1.12402 1.13131 1.14134 1.15782 1.16897 1.18142 1.18642 1.19279 1.22256 1.22516 1.23820 1.26018 1.27639 1.28586 1.31626 1.33301 1.34884 1.41338 1.43110 1.46568 1.48981 1.56735 1.68623 1.77403 1.79425 22.26159 22.43219 22.49765 22.50246 22.52903 22.56385 22.57272 22.57654 22.59183 22.61180 22.64642 22.65794 22.66578 22.68126 22.69906 22.70622 22.72433 22.74752 22.78045 22.80676 31.55586 41.54815 41.54985 41.57559 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 O O O N 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 -0.262170 -0.197685 -0.209096 -0.111044 0.253322 -0.530620 0.168440 0.264229 0.163568 -0.303768 -0.309923 -0.188012 0.278280 0.250445 -0.222462 -0.432764 -0.374819 -0.686249 -0.673989 -0.384660 -0.372783 -0.228656 -0.229219 -0.537232 0.256354 0.245809 0.180043 0.220158 0.183300 0.200057 0.290267 0.249859 0.207177 0.204338 0.229282 0.243159 0.193526 0.216880 0.286420 0.288912 0.237634 0.238304 0.226246 0.228322 0.250822 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.262170 -0.197685 -0.209096 -0.111044 0.253322 -0.028457 0.168440 0.264229 0.163568 0.096434 0.073434 -0.188012 0.278280 0.250445 -0.222462 -0.142497 -0.124961 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