Gaussian 09 GINC-KIMIK2075 CBGUSER 000038522 EM64L-G09RevD.01 6-May-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 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,22,18,19,21,20,17,16,14,15,24,13,10,11,9,8,6,5,12,7,23,2,4,3,1/E:(1,2)(4,5)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s8;s6;s6;s2s5s9;;s10s13;s11s13;s8;s9;s10;s11;s16;s17s20;s13;s1s3s4;s3;s24;s24;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24366.inp" -scrdir="/scratch/" chk=000038522.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 000038522 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 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 24 24 24 25 25 25 26 26 26 7 23 12 23 24 23 6 7 12 10 11 8 9 16 12 17 14 18 15 19 14 15 22 27 28 20 29 21 30 31 32 33 34 35 36 21 37 38 39 40 41 25 26 42 43 44 45 46 47 48 1.3621 1.3774 1.2139 1.3642 1.4315 1.2245 1.4617 1.3475 1.4948 1.4035 1.4034 1.4506 1.3885 1.3839 1.4597 1.3811 1.395 1.4955 1.3948 1.4956 1.3948 1.395 1.4913 1.0875 1.0876 1.3997 1.085 1.395 1.0836 1.0949 1.095 1.0958 1.0936 1.0966 1.0928 1.407 1.0868 1.0867 1.0953 1.0945 1.0953 1.5212 1.5211 1.0971 1.095 1.094 1.0959 1.0941 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 23 6 6 7 5 5 10 1 1 5 7 7 9 8 8 12 6 6 14 6 6 15 2 2 5 14 14 15 10 10 13 11 11 13 8 8 20 9 9 21 10 10 10 31 31 32 11 11 11 34 34 35 16 16 21 17 17 20 13 13 13 39 39 40 1 1 3 3 3 3 25 25 26 24 24 24 43 43 44 24 24 24 46 46 47 1 3 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 7 12 12 10 11 11 5 8 8 9 16 16 12 17 17 14 18 18 15 19 19 5 9 9 15 22 22 13 27 27 13 28 28 20 29 29 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 20 38 38 39 40 41 40 41 41 3 4 4 25 26 42 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 114.971 115.6721 128.9471 124.7894 106.2574 120.6016 120.6033 118.7951 129.4469 119.3017 111.2357 108.2883 131.7004 120.011 107.2047 123.1927 129.6025 120.6071 121.0174 118.3755 120.5996 121.0123 118.3881 127.3095 125.6745 107.0127 119.9996 120.0048 119.9956 119.993 120.346 119.6609 120.0056 120.0712 119.9226 118.209 121.575 120.216 117.0312 121.957 121.0118 110.6577 110.7356 111.7887 109.5269 107.0569 106.9311 109.9178 109.992 114.035 107.7886 109.1701 105.6913 120.8964 119.6319 119.4717 120.6596 119.8109 119.5294 111.1904 110.0675 111.1343 108.6673 106.9675 108.7115 108.3311 126.2061 125.4619 109.2164 109.2301 108.7306 111.8672 109.7961 107.942 110.861 112.4946 110.8869 107.2044 108.386 106.7999 111.4334 110.3442 110.8791 108.6407 108.7431 106.6512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 23 23 7 7 24 24 23 23 23 7 7 12 12 6 6 12 12 6 6 7 7 5 5 11 11 5 5 10 10 1 1 5 5 7 7 16 16 7 7 9 9 8 8 17 17 8 8 12 12 6 6 18 18 6 6 6 14 14 14 6 6 19 19 6 6 6 15 15 15 15 15 22 22 14 14 22 22 14 14 14 15 15 15 8 8 29 29 9 9 30 30 16 16 37 37 3 3 3 26 26 26 42 42 42 3 3 3 25 25 25 42 42 42 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 7 7 23 23 23 23 24 24 24 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 8 3 4 1 4 25 26 42 10 11 10 11 1 8 1 8 2 9 2 9 14 18 14 18 15 19 15 19 9 16 9 16 12 17 12 17 20 29 20 29 2 5 2 5 21 30 21 30 13 27 13 27 31 32 33 31 32 33 13 28 13 28 34 35 36 34 35 36 10 27 10 27 11 28 11 28 39 40 41 39 40 41 21 37 21 37 20 38 20 38 17 38 17 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 91.5813 -89.997 179.6533 -0.0014 -149.6575 30.0004 58.6733 -178.6888 -61.1219 90.0018 -90.0097 -88.9677 91.0207 -0.9501 -179.4734 178.1684 -0.3549 -1.2437 179.3984 179.5911 0.2332 179.9892 -0.01 0.0005 -179.9987 -179.9808 0.0418 0.0079 -179.9696 -178.3375 1.4647 0.355 -179.8429 -0.1862 179.9084 179.9845 0.079 -179.8498 0.1416 -0.0668 179.9246 -179.3922 -0.0209 0.5051 179.8764 -0.0504 179.952 -179.9332 0.0692 -0.0094 179.8606 179.9899 -0.1401 -62.1459 59.5017 178.6247 117.8548 -120.4976 -1.3746 -0.0074 -179.7388 179.9706 0.2392 99.6872 -141.7836 -23.2702 -80.2907 38.2384 156.7519 0.0099 -179.861 179.9838 0.1128 -0.0016 179.7302 -179.9754 -0.2436 150.3288 -89.2007 31.2886 -29.6974 90.7731 -148.7375 0.0321 -179.9827 -179.9595 0.0258 0.0134 -179.9888 -179.9889 0.0089 -0.0055 179.9967 -179.9908 0.0114 173.5982 -66.3751 53.1535 52.5522 172.5789 -67.8925 -67.2656 52.7611 172.2897 178.7722 57.9894 -59.949 -60.1898 179.0274 61.089 60.7099 -60.0729 -178.0113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 17244 LenP2D= 53003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.67D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00456 0.00479 0.00605 0.00816 0.00877 0.01216 0.01379 0.01515 0.01537 0.01570 0.01633 0.01715 0.01819 0.01917 0.01937 0.02020 0.02039 0.02048 0.02086 0.02088 0.02101 0.02156 0.02161 0.02173 0.02181 0.02209 0.02231 0.02256 0.03159 0.03311 0.04032 0.05145 0.05605 0.05645 0.05655 0.05779 0.05802 0.07171 0.07186 0.07224 0.07241 0.07273 0.07359 0.08111 0.09712 0.15369 0.15783 0.15934 0.15989 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16008 0.16017 0.16027 0.16083 0.16110 0.16184 0.16324 0.16976 0.19456 0.21810 0.22015 0.22689 0.23459 0.23516 0.23816 0.24570 0.24917 0.24934 0.24985 0.24994 0.24999 0.25034 0.25098 0.25325 0.25741 0.26542 0.27671 0.28956 0.30292 0.30906 0.32100 0.32964 0.33147 0.33660 0.34019 0.34034 0.34144 0.34169 0.34182 0.34205 0.34206 0.34220 0.34250 0.34274 0.34285 0.34309 0.34396 0.34489 0.34528 0.34775 0.35090 0.35115 0.35167 0.35189 0.35232 0.35433 0.35598 0.36844 0.38142 0.38424 0.40701 0.42443 0.42847 0.43540 0.44982 0.45775 0.45807 0.46519 0.47005 0.47221 0.47830 0.48968 0.49419 0.51984 0.52783 0.55110 0.92918 0.96861 RFO step: Lambda=-3.97017797D-07. 1 2 3 0.00225918 0.00000265 0.00000000 0.00000171 0.00000024 0.00000024 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 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 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 D112 D113 2.64660 2.68496 2.38142 2.58244 2.87623 2.34822 2.80123 2.60655 2.86594 2.70391 2.70008 2.80186 2.68737 2.64597 2.85744 2.64023 2.67531 2.87438 2.67128 2.86684 2.67420 2.67516 2.87074 2.07423 2.07378 2.69473 2.06769 2.69487 2.06904 2.09059 2.08922 2.08515 2.08939 2.08513 2.08818 2.66901 2.07032 2.06965 2.08674 2.09358 2.08715 2.89735 2.88732 2.08984 2.08849 2.08419 2.08640 2.08764 2.08411 2.08586 2.08252 2.01970 2.25538 2.17733 1.84806 2.09196 2.09675 2.09420 2.23898 2.07509 1.96767 1.86594 2.30209 2.11510 1.87921 2.11866 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-1.08482 -1.09829 3.09443 0.99011 1.11078 -0.97969 -3.08401 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000026 0.009978 0.002259 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.817217e-07 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 1 1 2 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 24 24 24 25 25 25 26 26 26 7 23 12 23 24 23 6 7 12 10 11 8 9 16 12 17 14 18 15 19 14 15 22 27 28 20 29 21 30 31 32 33 34 35 36 21 37 38 39 40 41 25 26 42 43 44 45 46 47 48 1.4005 1.4208 1.2602 1.3666 1.522 1.2426 1.4823 1.3793 1.5166 1.4308 1.4288 1.4827 1.4221 1.4002 1.5121 1.3972 1.4157 1.5211 1.4136 1.5171 1.4151 1.4156 1.5191 1.0976 1.0974 1.426 1.0942 1.4261 1.0949 1.1063 1.1056 1.1034 1.1057 1.1034 1.105 1.4124 1.0956 1.0952 1.1043 1.1079 1.1045 1.5332 1.5279 1.1059 1.1052 1.1029 1.1041 1.1047 1.1029 1.1038 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 7 23 6 6 7 5 5 10 1 1 5 7 7 9 8 8 12 6 6 14 6 6 15 2 2 5 14 14 15 10 10 13 11 11 13 8 8 20 9 9 21 10 10 10 31 31 32 11 11 11 34 34 35 16 16 21 17 17 20 13 13 13 39 39 40 1 1 3 3 3 3 25 25 26 24 24 24 43 43 44 24 24 24 46 46 47 1 3 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 7 12 12 10 11 11 5 8 8 9 16 16 12 17 17 14 18 18 15 19 19 5 9 9 15 22 22 13 27 27 13 28 28 20 29 29 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 21 37 37 20 38 38 39 40 41 40 41 41 3 4 4 25 26 42 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 119.3196 115.7205 129.2239 124.7516 105.8859 119.8605 120.1347 119.9886 128.2839 118.8941 112.7393 106.9102 131.8999 121.1864 107.671 121.3905 130.9386 118.9666 121.696 119.3197 119.0512 120.9835 119.9432 126.6954 126.5057 106.7838 118.0618 120.9618 120.9711 121.9402 118.7828 119.2718 121.99 118.7372 119.2724 117.7131 121.2804 121.0056 118.0091 120.6245 121.3664 111.9526 111.5928 110.6723 106.9218 107.6277 107.8619 110.5789 110.9912 111.222 108.1131 107.89 107.9161 121.1513 119.3961 119.4526 120.5486 119.8062 119.6451 111.454 111.1725 111.487 107.2189 108.0569 107.2389 105.8839 125.4344 128.6403 108.7361 104.497 106.3894 114.5535 110.5337 111.5975 109.5898 111.0401 110.6089 107.9813 108.3179 109.2235 109.6346 110.8435 110.7247 108.5204 108.4771 108.5759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 D112 23 23 7 7 24 24 23 23 23 7 7 12 12 6 6 12 12 6 6 7 7 5 5 11 11 5 5 10 10 1 1 5 5 7 7 16 16 7 7 9 9 8 8 17 17 8 8 12 12 6 6 18 18 6 6 6 14 14 14 6 6 19 19 6 6 6 15 15 15 15 15 22 22 14 14 22 22 14 14 14 15 15 15 8 8 29 29 9 9 30 30 16 16 37 37 3 3 3 26 26 26 42 42 42 3 3 3 25 25 25 42 42 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 7 7 23 23 23 23 24 24 24 6 6 6 6 7 7 7 7 12 12 12 12 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 14 14 14 14 15 15 15 15 22 22 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 8 3 4 1 4 25 26 42 10 11 10 11 1 8 1 8 2 9 2 9 14 18 14 18 15 19 15 19 9 16 9 16 12 17 12 17 20 29 20 29 2 5 2 5 21 30 21 30 13 27 13 27 31 32 33 31 32 33 13 28 13 28 34 35 36 34 35 36 10 27 10 27 11 28 11 28 39 40 41 39 40 41 21 37 21 37 20 38 20 38 17 38 17 38 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 47.5455 -136.0208 -160.6559 21.5179 -176.5203 1.2121 79.8276 -157.4257 -39.2394 63.0451 -118.4194 -112.0553 66.4802 1.7553 -174.8594 177.5712 0.9564 -3.1139 175.5387 -179.1692 -0.5166 178.0636 -0.3959 -0.4741 -178.9335 -178.1141 3.5936 0.4195 -177.8728 -178.0147 2.6763 -1.0494 179.6416 0.6479 -179.3175 -179.9533 0.0813 179.4506 -0.9055 0.2234 179.8673 178.5495 -0.1064 -1.4896 179.8546 -0.3157 179.7051 179.7279 -0.2514 0.3101 -178.8484 178.8067 -0.3517 -69.4706 50.3332 170.4596 112.0753 -128.121 -7.9946 -0.1973 -179.9727 178.1131 -1.6623 53.0496 173.0329 -66.8047 -125.2276 -5.2443 114.9182 -0.0877 179.0667 179.0803 -1.7653 0.0299 179.8041 -179.1379 0.6362 151.956 -88.4865 31.1183 -28.9003 90.6572 -149.738 -0.2906 179.6725 -179.9356 0.0275 0.2461 -179.7014 -179.7749 0.2777 0.0573 -179.9951 -179.9057 0.0419 178.1734 -62.619 58.8171 61.7133 -179.0791 -57.643 -65.3898 53.8179 175.254 178.2492 58.4672 -62.0971 -62.877 177.3411 56.7767 63.6789 -56.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 AuxInfo=1/0/N:25,26,22,18,19,21,20,17,16,14,15,24,13,10,11,9,8,6,5,12,7,23,2,4,3,1/E:(1,2)(4,5)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s8;s6;s6;s2s5s9;;s10s13;s11s13;s8;s9;s10;s11;s16;s17s20;s13;s1s3s4;s3;s24;s24;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765693 0.000000 2.222719 6.771300 0.000000 2.321490 5.329090 2.301899 0.000000 2.450174 2.430606 4.428794 3.389217 0.000000 3.132966 3.073671 4.728150 3.924282 1.461695 0.000000 1.362051 3.450324 3.474339 2.687091 1.347538 2.535491 0.000000 2.427646 3.463432 4.340397 3.353500 2.310027 3.740145 1.450624 0.000000 3.577315 2.381373 5.577405 4.278233 2.375264 3.786156 2.301411 1.388539 0.000000 3.827644 3.760120 5.407623 5.088464 2.488955 1.403465 3.420163 4.604555 4.639895 0.000000 3.838725 3.774043 4.917141 3.842183 2.488931 1.403412 3.420200 4.611085 4.654788 2.415936 0.000000 3.620383 1.213930 5.665074 4.324802 1.494819 2.619991 2.275560 2.292955 1.459660 3.476775 3.492009 0.000000 5.396226 5.312411 6.293303 5.907522 4.268463 2.806768 5.221909 6.525690 6.557983 2.415898 2.416054 5.266277 0.000000 4.926301 4.847046 6.151348 5.967173 3.769927 2.430881 4.698795 5.952985 5.983551 1.394950 2.789849 4.741764 1.394787 0.000000 4.934811 4.857579 5.724914 4.947303 3.769688 2.430602 4.698651 5.957852 5.994881 2.789582 1.394786 4.752693 1.394954 2.415981 0.000000 3.041901 4.721012 4.514061 3.806669 3.662875 5.054882 2.586586 1.383898 2.401135 5.870564 5.876373 3.610346 7.799760 7.212741 7.217306 0.000000 4.826912 3.048996 6.734179 5.370700 3.732504 5.101496 3.629833 2.436219 1.381090 5.902604 5.921102 2.570631 7.824721 7.236016 7.250883 2.837126 0.000000 4.013818 3.964963 5.833266 5.780231 2.918290 2.523760 3.579715 4.507955 4.537205 1.495507 3.798798 3.624812 3.771757 2.483004 4.284700 5.646681 5.674589 0.000000 4.035393 3.992874 4.841530 3.186502 2.918195 2.523707 3.579508 4.521689 4.568992 3.798828 1.495571 3.655448 3.772060 4.285033 2.483084 5.659025 5.714801 5.047461 0.000000 4.425207 5.092211 5.864930 4.985660 4.654504 6.107322 3.798660 2.388657 2.740212 6.919602 6.930400 4.178463 8.905234 8.293409 8.302240 1.399726 2.434641 6.599711 6.623170 0.000000 5.153209 4.415282 6.840252 5.655336 4.682558 6.126915 4.201621 2.776404 2.367384 6.933394 6.949560 3.778884 8.916186 8.303604 8.316898 2.441636 1.394968 6.611923 6.647269 1.407039 0.000000 6.766366 6.679020 7.428098 7.187881 5.759798 4.298103 6.689551 8.011743 8.040668 3.781761 3.781752 6.725575 1.491335 2.499982 2.500009 9.273231 9.291995 4.981165 4.981258 10.393781 10.402093 0.000000 1.377450 5.497236 1.364222 1.224482 3.248422 3.751549 2.310113 3.193809 4.334082 4.665388 3.981813 4.396293 5.729034 5.577368 5.019475 3.601442 5.516892 5.160645 3.778641 4.943094 5.753547 7.013530 0.000000 3.482983 7.840335 1.431545 2.773536 5.613518 5.977479 4.613111 5.239123 6.493227 6.766980 5.985255 6.731870 7.471222 7.469900 6.769814 5.153115 7.520802 7.247693 5.629760 6.377027 7.453595 8.537976 2.366967 0.000000 3.790286 7.907230 2.407641 3.071225 5.894380 6.586308 4.719664 4.912605 6.195276 7.470480 6.739701 6.752741 8.482328 8.368440 7.723045 4.456063 7.002923 7.786107 6.238573 5.489151 6.679350 9.671319 2.846972 1.521166 0.000000 4.579326 9.157403 2.407777 4.239387 6.834353 7.052538 5.845448 6.535648 7.835797 7.644707 7.073074 8.043918 8.218653 8.204573 7.674779 6.385510 8.880552 8.056628 6.879129 7.610719 8.764708 9.132963 3.670649 1.521083 2.520166 0.000000 5.677010 5.600407 6.883931 6.925445 4.646086 3.417170 5.511656 6.725660 6.752060 2.159008 3.877313 5.546098 2.151574 1.087479 3.399222 7.944983 7.962250 2.681784 5.372402 9.009253 9.016904 2.701036 6.425314 8.234415 9.157466 8.846688 0.000000 5.686796 5.615117 6.191970 5.303901 4.643263 3.415226 5.508303 6.730041 6.767079 3.877220 2.156084 5.560476 2.154653 3.401123 1.087645 7.948765 7.983460 5.372283 2.677160 9.020163 9.035466 2.705670 5.543763 7.073125 8.082730 7.953092 4.295724 0.000000 2.865867 5.620416 3.894866 3.651778 4.191176 5.454899 2.921342 2.159827 3.395164 6.222677 6.223813 4.451451 8.071368 7.505637 7.506448 1.085002 3.922069 6.012137 6.014218 2.159879 3.423521 9.505743 3.259935 4.405720 3.603752 5.527264 8.214047 8.211599 0.000000 5.733341 2.922584 7.686906 6.207551 4.281128 5.512271 4.456933 3.420795 2.160012 6.257330 6.279288 2.892366 8.094101 7.525821 7.543841 3.920670 1.083561 6.041656 6.089278 3.421736 2.162768 9.518000 6.427470 8.498922 8.026024 9.879986 8.224627 8.251506 5.005626 0.000000 3.330408 4.409814 5.120450 5.368403 2.917238 2.851445 3.144060 4.064260 4.390650 2.142593 4.162663 3.784273 4.402575 3.194785 4.789871 5.036340 5.552549 1.094911 5.273345 6.074388 6.293992 5.636638 4.576429 6.538713 7.022806 7.277610 3.418007 5.857351 5.257370 6.091543 0.000000 4.400953 3.269550 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4.851406 2.431222 3.863247 2.333947 1.422096 0.000000 3.528397 4.119341 4.163195 3.903011 2.521253 1.430845 3.299365 4.591895 4.778059 0.000000 4.233316 3.471528 4.959483 3.421655 2.522995 1.428822 3.655415 4.811745 4.677094 2.476402 0.000000 3.691560 1.260195 5.655371 4.453191 1.516588 2.657126 2.312525 2.369440 1.512090 3.689531 3.352573 0.000000 5.509745 5.357865 5.525170 4.829362 4.339766 2.857780 5.333436 6.667917 6.676955 2.475189 2.474367 5.335177 0.000000 4.738405 5.120119 4.863255 4.651318 3.810226 2.452266 4.649295 5.982276 6.117595 1.415711 2.830657 4.909490 1.415126 0.000000 5.272059 4.624567 5.545450 4.261640 3.809675 2.449754 4.901452 6.147384 6.038942 2.830437 1.413580 4.665168 1.415634 2.427221 0.000000 3.100403 4.868757 5.120494 4.818677 3.750186 5.155473 2.632817 1.400186 2.458670 5.810357 6.143368 3.708652 7.954049 7.204213 7.468079 0.000000 4.902177 3.177665 7.108266 6.128971 3.807650 5.201473 3.671559 2.458494 1.397151 6.102493 5.924755 2.647080 7.964824 7.426319 7.282254 2.874881 0.000000 3.341432 4.623346 4.131350 4.544627 2.968096 2.578359 3.280598 4.373750 4.740415 1.521055 3.882954 4.010636 3.853424 2.535110 4.350908 5.390989 5.982031 0.000000 4.701292 3.373895 5.613219 3.579945 2.955151 2.564128 3.956214 4.816609 4.522518 3.873536 1.517064 3.348214 3.854290 4.347167 2.537814 6.081694 5.601942 5.142364 0.000000 4.508992 5.251607 6.544068 6.111403 4.758064 6.227381 3.862865 2.418892 2.800109 6.947759 7.147625 4.288568 9.074806 8.354922 8.516599 1.425992 2.464942 6.513477 6.928682 0.000000 5.239758 4.575557 7.403873 6.666726 4.785113 6.250640 4.263449 2.807940 2.420128 7.074142 7.060691 3.887843 9.083750 8.454254 8.441427 2.472246 1.426064 6.766488 6.731076 1.412381 0.000000 6.905050 6.746089 6.618490 6.069393 5.858891 4.376843 6.828707 8.181260 8.186820 3.866073 3.864890 6.821343 1.519128 2.553877 2.554431 9.454296 9.459388 5.085656 5.089014 10.590210 10.596683 0.000000 1.420820 5.534494 1.366568 1.242627 3.098979 3.269374 2.434956 3.666788 4.698821 3.633308 3.952053 4.472288 5.064077 4.535928 4.788068 4.304008 5.995193 3.865699 4.408648 5.697583 6.408313 6.335657 0.000000 3.650422 7.813374 1.522038 2.831628 5.383921 5.097003 4.847621 6.056572 7.141622 5.025137 5.506327 6.838557 5.774370 5.376379 5.818463 6.494889 8.431080 5.252412 6.109896 7.902907 8.758482 6.613324 2.447333 0.000000 4.288554 8.564366 2.483242 3.282606 6.193559 6.141451 5.479386 6.464410 7.626226 6.311197 6.447863 7.529448 7.058297 6.767938 6.891300 6.670391 8.805773 6.544399 6.744567 8.003426 8.963304 7.917769 3.129226 1.533211 0.000000 4.598331 8.816493 2.411511 4.237878 6.372088 5.954547 5.858373 7.079587 8.190299 5.525695 6.476253 7.862402 6.224577 5.677658 6.588006 7.472361 9.490461 5.522062 7.304688 8.891337 9.794753 6.852741 3.647638 1.527905 2.575293 0.000000 5.343922 5.994176 5.262543 5.465728 4.687119 3.443169 5.396931 6.706236 6.906829 2.169205 3.928210 5.774181 2.174019 1.097635 3.423722 7.854078 8.194170 2.713603 5.444792 9.018185 9.169898 2.755284 5.184614 5.727918 7.206094 5.739127 0.000000 6.165563 5.234186 6.342187 4.854026 4.686517 3.439936 5.778681 6.966636 6.784650 3.927822 2.166600 5.404794 2.174286 3.423464 1.097397 8.280147 7.963875 5.448286 2.721531 9.283758 9.150936 2.755715 5.564489 6.438531 7.396334 7.257008 4.332751 0.000000 2.909718 5.764144 4.616290 4.701827 4.270855 5.544219 2.963325 2.179151 3.456193 6.064050 6.564208 4.545758 8.218316 7.416209 7.820374 1.094175 3.969055 5.553212 6.593041 2.199578 3.465179 9.679116 4.029802 5.960604 6.021989 6.866460 7.996411 8.652242 0.000000 5.813349 3.030706 8.001225 6.873745 4.349864 5.608726 4.500447 3.451846 2.170097 6.540679 6.187908 2.952484 8.225236 7.782507 7.493001 3.969710 1.094888 6.526051 5.783175 3.463035 2.204057 9.676261 6.842188 9.289313 9.712798 10.358575 8.567260 8.099531 5.063880 0.000000 2.585711 5.129797 3.240954 4.070914 3.087459 2.979204 2.929002 4.045026 4.734104 2.189895 4.308255 4.281971 4.485867 3.230207 4.890312 4.870470 5.993447 1.106294 5.440251 6.105136 6.581779 5.720576 3.163301 4.481852 5.712053 4.734325 3.405709 5.968918 4.838692 6.694964 0.000000 3.576681 4.049367 4.846424 5.070717 2.825692 2.849901 3.168011 3.942141 4.109966 2.184854 4.211009 3.485330 4.542197 3.319263 4.869422 4.958672 5.224530 1.105565 5.307385 5.914403 6.030103 5.827939 4.409614 6.103728 7.285556 6.467897 3.560156 5.946855 5.281202 5.709144 1.777120 0.000000 4.303053 5.516370 4.745850 5.432358 4.046922 3.480666 4.369552 5.427169 5.774683 2.171663 4.643555 5.025414 4.028526 2.616394 4.832620 6.377361 6.964382 1.103412 6.015095 7.476954 7.734088 5.007926 4.720958 5.727165 7.119994 5.719920 2.329561 5.907806 6.482346 7.464628 1.783461 1.785534 0.000000 4.125860 3.737777 5.032374 2.816439 2.854183 2.832618 3.500281 4.311410 4.245544 4.185563 2.168670 3.376983 4.512364 4.840085 3.294431 5.446950 5.336890 5.295519 1.105656 6.340323 6.298059 5.790592 3.758424 5.528714 5.970832 6.850638 5.917791 3.541589 5.871149 5.678161 5.370346 5.483390 6.253811 0.000000 5.650209 4.294515 6.297486 4.198008 4.042775 3.475373 5.014094 5.886326 5.581779 4.645074 2.172159 4.413304 4.040182 4.840424 2.627151 7.116416 6.596933 6.024003 1.103403 7.946462 7.726958 5.021362 5.168065 6.568369 7.146964 7.759357 5.916879 2.345140 7.596351 6.706637 6.348478 6.272166 6.814637 1.788448 0.000000 5.100743 2.582822 6.349965 4.377751 2.997786 2.933244 4.093719 4.669187 4.060670 4.276010 2.176276 2.857648 4.490797 4.877390 3.240811 5.953415 4.965687 5.413053 1.105015 6.606831 6.196919 5.743370 5.084368 7.009939 7.626391 8.199162 5.954618 3.431388 6.625360 4.976535 5.802669 5.354736 6.311655 1.787223 1.785697 0.000000 5.239190 6.341896 7.120437 6.867195 5.788250 7.242517 4.791878 3.413445 3.895606 7.910688 8.177053 5.382349 10.075103 9.319090 9.539756 2.183434 3.452828 7.387820 7.944824 1.095568 2.171814 11.584796 6.397625 8.450595 8.417408 9.393683 9.943070 10.308653 2.527433 4.364404 6.888610 6.809838 8.311792 7.295319 8.944580 7.653627 0.000000 6.325253 5.336599 8.476243 7.723984 5.826056 7.276237 5.356746 3.903059 3.415848 8.104507 8.040935 4.813931 10.087613 9.474325 9.419329 3.458928 2.187656 7.777628 7.637382 2.173603 1.095214 11.593483 7.489722 9.825808 9.978612 10.863202 10.183541 10.095038 4.363464 2.540411 7.622927 6.985573 8.716018 7.228733 8.596657 7.020757 2.492799 0.000000 7.631329 6.916071 7.459918 6.629076 6.347220 4.892778 7.424282 8.716151 8.584526 4.624766 4.111230 7.153151 2.180420 3.429037 2.715846 10.034214 9.797334 5.940486 5.109658 11.104497 11.004292 1.104254 7.049431 7.422657 8.636171 7.776325 3.753309 2.505968 10.335048 9.914442 6.623545 6.579872 5.937313 5.924729 4.842308 5.697144 12.128905 11.964819 0.000000 7.038836 7.510597 6.401976 5.999402 6.342186 4.880527 7.161769 8.582049 8.741442 4.358621 4.368817 7.451547 2.179647 3.079254 3.095156 9.787017 10.063511 5.520819 5.529712 11.000297 11.126350 1.107876 6.282440 6.155806 7.431964 6.294100 3.181863 3.202740 9.901316 10.366452 5.981593 6.390636 5.426483 6.083139 5.396909 6.328129 11.953431 12.155826 1.780747 0.000000 7.379760 7.158247 7.120319 6.835049 6.348025 4.894495 7.308825 8.633586 8.622725 4.119743 4.619266 7.267554 2.180998 2.724893 3.423223 9.895452 9.871859 5.107731 5.940722 11.015355 11.009200 1.104471 6.941240 7.197531 8.589108 7.254731 2.519168 3.745256 10.120889 10.069248 5.832463 5.822327 4.805192 6.665649 5.969588 6.495217 12.004773 11.993112 1.787540 1.781151 0.000000 3.902044 7.458229 2.118841 2.516708 5.143827 4.626118 4.877277 6.197284 7.116721 4.633228 4.790357 6.607119 4.974789 4.805346 4.952653 6.833945 8.449258 5.170182 5.395395 8.226212 8.936509 5.746327 2.551292 1.105895 2.182477 2.191211 5.252880 5.476014 6.453854 9.218044 4.596713 6.065019 5.655462 4.906871 5.729288 6.374854 8.877023 10.014399 6.485172 5.253519 6.428019 0.000000 5.344588 9.449781 3.447684 4.093779 7.115861 6.925347 6.499902 7.523348 8.643727 7.061215 7.079964 8.469794 7.501691 7.345010 7.361100 7.755120 9.833752 7.393243 7.358485 9.075691 10.019230 8.191720 4.110407 2.169889 1.105181 2.844101 7.742447 7.752824 7.111714 10.715145 6.611118 8.202307 7.895733 6.620039 7.622215 8.308146 9.480701 11.029715 8.872571 7.577402 8.890160 2.551519 0.000000 4.067197 8.036670 2.760347 2.745694 5.788430 5.862839 5.086510 5.977281 7.074192 6.281197 6.058552 7.017392 7.024179 6.840872 6.639234 6.194910 8.202056 6.643484 6.124721 7.466933 8.366455 7.983977 2.901662 2.186625 1.102903 3.525094 7.428422 7.079132 5.632866 9.082716 5.872342 7.286356 7.354485 5.250003 6.509986 6.971177 7.903258 9.358189 8.604628 7.582676 8.743317 2.498459 1.786167 0.000000 4.420273 9.012250 2.722984 3.956436 6.610346 6.728894 5.707538 6.533489 7.807506 6.837159 7.207272 7.896593 7.856337 7.410056 7.744386 6.523018 8.913341 6.841264 7.520501 7.821815 8.908025 8.768664 3.534857 2.182062 1.104077 2.828249 7.781075 8.327349 5.731807 9.886044 5.895921 7.515937 7.398222 6.708567 8.018457 8.326341 8.109380 9.890137 9.541813 8.317284 9.368779 3.099760 1.790924 1.799233 0.000000 5.603061 9.678220 3.393834 4.914725 7.269811 6.743185 6.829718 8.074716 9.158772 6.330299 7.094241 8.770535 6.676737 6.300643 7.052321 8.480148 10.469776 6.461810 7.882318 9.896436 10.794961 7.109386 4.528540 2.165474 2.852518 1.104731 6.330233 7.599542 7.867993 11.320121 5.748311 7.449842 6.601323 7.442101 8.207523 8.845042 10.390807 11.863878 7.987870 6.402476 7.539964 2.551396 2.676245 3.852651 3.211475 0.000000 4.585262 8.475114 2.634626 4.432467 6.095706 5.521651 5.740121 7.038959 8.053495 4.865469 6.110560 7.597255 5.541230 4.885797 6.103613 7.564361 9.387088 4.810462 7.129544 8.984177 9.796066 6.108800 3.777416 2.179438 3.524095 1.102862 4.805211 6.841489 7.056787 10.201653 4.130179 5.821081 4.854580 6.828232 7.608630 7.993479 9.560645 10.876090 7.098632 5.594434 6.392072 2.520760 3.853380 4.351624 3.825659 1.791854 0.000000 4.738641 9.268756 2.664803 4.800559 6.792701 6.565696 6.091148 7.166470 8.382335 6.115003 7.241778 8.232886 7.108239 6.417252 7.477457 7.368288 9.615881 5.862046 8.044477 8.757228 9.772472 7.805456 4.018637 2.178637 2.822089 1.103788 6.425251 8.207309 6.640996 10.546075 4.946585 6.722618 6.044689 7.525003 8.586128 8.873252 9.149114 10.811377 8.760073 7.300327 8.142603 3.106581 3.187644 3.829628 2.626122 1.792118 1.791713 0.000000 0.2497214 0.1672753 0.1172119 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= 292 293 293 293 293 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 20100 NPrTT= 102990 LenC2= 17298 LenP2D= 53086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 289 290 290 291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.34175191338 -1150.52534556305 -0.183593649669 -1150.59988099141 -0.074535428358 -1149.89865368620 0.701227305213 -1150.86872326872 -0.970069582523 -1150.91574904349 -0.047025774767 -1150.92182883596 -0.006079792475 -1150.92219484154 -0.000366005579 -1150.92231440360 -0.000119562056 -1150.92232222968 -0.000007826081 -1150.92228105184 0.000041177835 -1150.92228810447 -0.000007052632 -1150.92228357477 0.000004529701 -1150.92228907505 -0.000005500281 -1150.92228922585 -0.000000150796 -1150.92228922916 -0.000000003306 -1150.92228922949 -0.000000000330 -1150.92228922972 -0.000000000235 -1150.92228922965 0.000000000075 -1150.92228923 19 1.147251738170e+03 -7.334554334525e+03 2.710954469560e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. -1.40132869e+00 -1.13430225e+00 -3.56836889e-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 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005814628 -0.022587852 -0.018571107 0.047753848 0.048762863 0.022221972 0.017968272 0.015056524 -0.031585000 -0.002054704 0.010816135 0.030849432 0.018735861 -0.004349726 -0.002160452 0.002733014 -0.003236607 0.001277763 -0.002701137 0.016765186 0.002417875 -0.019945137 -0.001320708 -0.004513880 -0.004260175 0.011142937 0.002888620 0.002279080 0.005042455 -0.016219623 -0.008384251 0.000932527 0.012758968 -0.016984867 -0.028550328 -0.012113952 0.012150535 -0.004220893 0.003051933 -0.000665387 -0.000224290 0.000746677 0.001605734 -0.000278672 -0.001894495 -0.004164388 -0.013924846 -0.004548964 0.005124812 0.006138812 0.002689449 -0.000996607 0.003018182 -0.006345809 0.001969385 0.002003273 0.011133490 -0.009529338 0.009295581 0.001684976 -0.019518691 0.002085438 -0.002182169 0.008678111 0.000431366 0.001328515 0.000835325 -0.022118392 -0.011393077 -0.021891767 -0.025943936 0.021500568 -0.009050184 0.004327540 0.002303796 0.009002468 0.002428117 -0.009381364 0.002678447 0.001513676 -0.004821136 0.001843224 -0.001691468 0.005402408 -0.002182753 -0.006412068 -0.002896133 0.004712332 0.005578962 0.002484910 -0.007847690 0.000001623 -0.003176976 -0.005554912 0.006270825 -0.000558098 0.004232154 -0.000440937 -0.002871915 -0.006723123 -0.004821747 0.002776502 0.004004214 -0.001740210 0.005270490 -0.006723917 0.000936343 -0.002620862 -0.005812906 -0.000294324 -0.000910766 -0.004523055 0.004009582 0.000622371 0.002729510 -0.002621015 0.005284592 0.003830529 -0.007680447 -0.002213214 0.004305154 0.000826104 -0.004956564 0.002152333 0.001086536 0.007889690 -0.003252973 -0.004205300 0.001467771 0.001418388 0.003796216 0.005835724 -0.001913363 -0.001472539 -0.007594914 -0.003343199 -0.001844597 0.004255791 0.005338794 -0.003454760 0.000644514 -0.003871628 0.001168858 -0.005258324 0.048762863 0.010743448 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1150.95892692077 -1150.95904573418 -0.000118813412 -1150.95904556431 0.000000169869 -1150.95904639244 -0.000000828126 -1150.95935932043 -0.000312927996 -1150.95936629821 -0.000006977781 -1150.95935757106 0.000008727148 -1150.95936823217 -0.000010661103 -1150.95936871476 -0.000000482595 -1150.95936872174 -0.000000006981 -1150.95936872232 -0.000000000574 -1150.95936872243 -0.000000000112 -1150.95936872247 -0.000000000045 -1150.95936872 13 1.145313907292e+03 -7.296916638191e+03 2.693569116967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 402653184 MDV= 402463003 LenX= 402463003 LenY= 402370146 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. (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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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13230 0.85935 0.94475 0.89574 1.26104 0.97571 1.20967 0.42453 0.15101 0.40335 1.13255 0.85909 0.98078 0.86086 1.16806 1.23265 0.95763 0.28937 0.33720 0.32929 1.13241 0.85924 0.95494 0.89701 1.25776 0.98127 1.17517 0.45489 0.16360 0.36634 1.13254 0.85912 0.97753 0.85687 1.05605 1.28650 1.03563 0.37279 0.41567 0.22559 1.17429 0.81373 0.73965 0.51000 0.91053 0.88346 0.81756 -0.14915 -0.03829 0.24074 1.17428 0.81374 0.74254 0.49374 0.86298 0.83955 0.91955 0.00627 0.12839 -0.13615 1.17444 0.81367 0.76719 0.39942 0.94486 0.77358 0.80663 0.18915 -0.04707 0.17273 1.17431 0.81375 0.75275 0.45042 0.92625 0.89360 0.80130 -0.09104 -0.20858 0.17873 1.17432 0.81374 0.75034 0.45682 0.89297 0.92214 0.80435 -0.09871 -0.14046 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0.73041 0.88575 0.91030 0.93458 0.17863 0.21151 0.25635 1.17452 0.81421 0.80722 0.14695 0.79080 0.80772 0.84651 0.13600 0.08342 0.10332 1.17454 0.81403 0.75365 0.54614 0.93917 0.66742 0.90570 0.10327 0.01503 0.05454 1.17422 0.81435 0.72691 0.68289 0.87783 0.92404 0.92005 0.14050 0.21124 0.20656 1.17422 0.81432 0.72652 0.69330 0.93510 0.90471 0.88209 0.22860 0.17719 0.14589 0.51716 0.24725 0.51702 0.24771 0.51337 0.21632 0.51223 0.20903 0.50817 0.23382 0.50775 0.25810 0.51275 0.25793 0.50571 0.24269 0.51313 0.26554 0.50686 0.22740 0.51513 0.25237 0.51483 0.24997 0.51034 0.26332 0.50736 0.26255 0.51029 0.26539 0.51316 0.24486 0.50698 0.27332 0.50840 0.23785 0.50750 0.26654 0.50725 0.28094 0.50840 0.25176 0.50789 0.26425 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 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 C H H H H H H H H H H H H H H H H H H H H H H -0.257452 -0.147488 -0.242638 -0.218293 0.097468 0.155102 0.005406 0.308505 0.250530 0.319485 0.357880 -0.231823 0.484109 -0.624779 -0.628575 -0.427889 -0.412966 -0.859242 -0.866788 -0.217583 -0.228134 -0.819481 0.289308 0.026507 -0.678599 -0.681956 0.235592 0.235267 0.270312 0.278742 0.258004 0.234147 0.229317 0.251597 0.221329 0.265739 0.232501 0.235196 0.226338 0.230094 0.224317 0.241973 0.219706 0.253746 0.225959 0.211811 0.239841 0.227856 0.00000 -1.04139221e+00 -1.51672975e+00 -5.02684559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6470 -3.8551 -1.2777 4.8478 -138.1049 -132.2257 -152.9630 -12.7754 -0.2956 0.2091 2.9930 8.8721 -11.8651 -12.7754 -0.2956 0.2091 3.9036 -74.4296 -11.9711 -66.8497 -3.7277 -11.2855 38.9125 -8.4875 -12.4313 -3.1804 -4985.8458 -5586.4427 -1301.0572 422.6609 -106.5330 527.7106 -215.2965 -179.3171 -257.2359 -1768.0274 -1103.2096 -1323.7188 -117.2143 -97.1774 239.9216 0 -1150.9593687 9.061E-9 4.878E-5 2.2251947,6.5962255,-8.8214202,-9.4981874,-0.2197657,0.1554384 C01 [X(C22H22O4)] -1.0413922 -1.5167297 -0.5026846 @ -0.000027422 0.000151791 -0.000099329 0.000056816 0.000083596 -0.000005284 0.000040409 0.000141259 -0.000041858 -0.000022120 0.000013298 -0.000038035 0.000210706 0.000054266 0.000054776 -0.000130253 0.000051658 -0.000062030 -0.000152862 -0.000019810 -0.000034249 0.000011000 -0.000014137 -0.000008201 -0.000041899 0.000019654 -0.000049802 0.000001513 -0.000016272 -0.000026257 0.000087798 -0.000025675 0.000038756 -0.000061750 -0.000105476 0.000074386 0.000030770 -0.000027505 -0.000018157 -0.000000065 0.000004494 0.000034922 -0.000058534 -0.000009363 -0.000021003 -0.000030533 0.000001840 -0.000003194 0.000018127 0.000008930 0.000009841 0.000037019 -0.000016885 -0.000058743 0.000024694 0.000079802 0.000018940 0.000016250 0.000001490 0.000001238 -0.000023560 -0.000004732 0.000001865 0.000013303 0.000009857 -0.000020285 0.000056694 -0.000250591 0.000162153 -0.000028561 -0.000077453 0.000068863 -0.000022625 0.000013084 0.000017747 -0.000015751 0.000025738 -0.000026735 -0.000007960 -0.000013128 -0.000015439 0.000010271 0.000019328 0.000006512 0.000000486 -0.000005448 0.000000355 0.000007831 -0.000005633 0.000005459 0.000002332 -0.000000846 -0.000010159 -0.000036283 -0.000003186 0.000022609 0.000014581 0.000019358 0.000016934 -0.000019246 -0.000026452 -0.000001963 0.000012242 -0.000009643 -0.000016364 -0.000014872 -0.000028701 -0.000000225 -0.000007002 -0.000001925 0.000001791 -0.000005507 -0.000001912 0.000002574 0.000000091 0.000008842 -0.000005369 0.000004777 -0.000003202 0.000011179 -0.000012953 -0.000008266 -0.000010526 0.000018669 0.000010030 -0.000010122 0.000012251 -0.000009106 -0.000002539 0.000009674 -0.000008221 0.000000684 0.000009421 -0.000004983 0.000004137 0.000010691 -0.000013771 0.000003587 0.000004254 -0.000003876 0.000009939 -0.000002907 -0.000002120 0.000016618 328.2329999999998 AuxInfo=1/0/N:25,26,22,18,19,21,20,17,16,14,15,24,13,10,11,9,8,6,5,12,7,23,2,4,3,1/E:(1,2)(4,5)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s8;s6;s6;s2s5s9;;s10s13;s11s13;s8;s9;s10;s11;s16;s17s20;s13;s1s3s4;s3;s24;s24;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000038522 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:25,26,22,18,19,21,20,17,16,14,15,24,13,10,11,9,8,6,5,12,7,23,2,4,3,1/E:(1,2)(4,5)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s8;s6;s6;s2s5s9;;s10s13;s11s13;s8;s9;s10;s11;s16;s17s20;s13;s1s3s4;s3;s24;s24;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1993.inp" -scrdir="/scratch/" chk=000038522-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 000038522 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 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000076 0.139000 0.024928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.515147e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.0742291158 304 712 304 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:25,26,22,18,19,21,20,17,16,14,15,24,13,10,11,9,8,6,5,12,7,23,2,4,3,1/E:(1,2)(4,5)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s8;s6;s6;s2s5s9;;s10s13;s11s13;s8;s9;s10;s11;s16;s17s20;s13;s1s3s4;s3;s24;s24;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.876011 0.000000 2.224647 6.718690 0.000000 2.368560 5.377831 2.352096 0.000000 2.501542 2.484400 4.237029 3.175402 0.000000 3.184960 3.122083 4.220444 3.194914 1.482345 0.000000 1.400522 3.531199 3.521530 2.864993 1.379328 2.585683 0.000000 2.483248 3.586221 4.689228 4.052033 2.383673 3.829814 1.482678 0.000000 3.648292 2.478250 5.833673 4.851406 2.431221 3.863247 2.333947 1.422096 0.000000 3.528397 4.119341 4.163195 3.903010 2.521253 1.430845 3.299365 4.591895 4.778059 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3.853424 2.535110 4.350908 5.390988 5.982030 0.000000 4.701291 3.373895 5.613218 3.579944 2.955151 2.564129 3.956214 4.816608 4.522518 3.873536 1.517064 3.348214 3.854290 4.347167 2.537814 6.081695 5.601941 5.142364 0.000000 4.508992 5.251607 6.544068 6.111403 4.758064 6.227381 3.862865 2.418892 2.800110 6.947760 7.147626 4.288569 9.074806 8.354923 8.516600 1.425991 2.464943 6.513476 6.928682 0.000000 5.239758 4.575557 7.403873 6.666726 4.785113 6.250640 4.263450 2.807940 2.420128 7.074143 7.060691 3.887843 9.083750 8.454255 8.441428 2.472246 1.426065 6.766488 6.731076 1.412382 0.000000 6.905049 6.746089 6.618490 6.069392 5.858891 4.376842 6.828707 8.181260 8.186820 3.866073 3.864889 6.821342 1.519127 2.553876 2.554430 9.454296 9.459388 5.085656 5.089013 10.590210 10.596683 0.000000 1.420819 5.534494 1.366568 1.242627 3.098979 3.269374 2.434956 3.666787 4.698820 3.633308 3.952054 4.472288 5.064077 4.535929 4.788069 4.304008 5.995192 3.865699 4.408648 5.697582 6.408312 6.335657 0.000000 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3.927821 2.166600 5.404794 2.174286 3.423464 1.097397 8.280148 7.963875 5.448286 2.721531 9.283758 9.150936 2.755715 5.564489 6.438531 7.396333 7.257008 4.332751 0.000000 2.909719 5.764144 4.616290 4.701827 4.270855 5.544219 2.963325 2.179151 3.456193 6.064051 6.564209 4.545759 8.218316 7.416210 7.820375 1.094175 3.969055 5.553212 6.593041 2.199578 3.465179 9.679116 4.029801 5.960604 6.021989 6.866460 7.996411 8.652242 0.000000 5.813349 3.030706 8.001225 6.873744 4.349863 5.608726 4.500447 3.451846 2.170097 6.540680 6.187908 2.952484 8.225236 7.782507 7.493001 3.969710 1.094887 6.526051 5.783175 3.463035 2.204056 9.676261 6.842188 9.289314 9.712797 10.358575 8.567260 8.099532 5.063880 0.000000 2.585711 5.129797 3.240954 4.070914 3.087460 2.979204 2.929002 4.045026 4.734105 2.189895 4.308256 4.281972 4.485867 3.230207 4.890312 4.870470 5.993448 1.106294 5.440251 6.105137 6.581780 5.720575 3.163300 4.481852 5.712052 4.734325 3.405708 5.968918 4.838693 6.694965 0.000000 3.576681 4.049367 4.846424 5.070716 2.825692 2.849901 3.168011 3.942141 4.109967 2.184854 4.211009 3.485331 4.542196 3.319263 4.869422 4.958672 5.224530 1.105565 5.307385 5.914403 6.030104 5.827938 4.409614 6.103728 7.285555 6.467897 3.560156 5.946856 5.281203 5.709144 1.777120 0.000000 4.303052 5.516370 4.745850 5.432357 4.046922 3.480666 4.369552 5.427168 5.774683 2.171663 4.643555 5.025414 4.028526 2.616394 4.832620 6.377361 6.964382 1.103412 6.015095 7.476953 7.734088 5.007926 4.720958 5.727165 7.119994 5.719920 2.329562 5.907807 6.482346 7.464628 1.783460 1.785533 0.000000 4.125860 3.737777 5.032374 2.816439 2.854183 2.832618 3.500281 4.311410 4.245544 4.185562 2.168669 3.376983 4.512363 4.840085 3.294431 5.446950 5.336890 5.295518 1.105656 6.340324 6.298059 5.790591 3.758424 5.528714 5.970832 6.850639 5.917790 3.541588 5.871149 5.678161 5.370346 5.483390 6.253811 0.000000 5.650208 4.294515 6.297486 4.198008 4.042776 3.475373 5.014094 5.886326 5.581779 4.645074 2.172158 4.413304 4.040182 4.840424 2.627151 7.116416 6.596932 6.024003 1.103404 7.946462 7.726958 5.021362 5.168065 6.568369 7.146963 7.759357 5.916878 2.345140 7.596351 6.706637 6.348478 6.272166 6.814637 1.788448 0.000000 5.100743 2.582823 6.349965 4.377751 2.997787 2.933245 4.093720 4.669188 4.060670 4.276011 2.176276 2.857648 4.490797 4.877390 3.240811 5.953416 4.965687 5.413053 1.105015 6.606832 6.196919 5.743370 5.084369 7.009940 7.626392 8.199162 5.954618 3.431388 6.625361 4.976535 5.802669 5.354737 6.311656 1.787223 1.785697 0.000000 5.239191 6.341896 7.120437 6.867195 5.788249 7.242517 4.791878 3.413445 3.895606 7.910688 8.177054 5.382349 10.075103 9.319090 9.539756 2.183434 3.452828 7.387820 7.944824 1.095567 2.171814 11.584795 6.397624 8.450596 8.417407 9.393683 9.943070 10.308653 2.527433 4.364403 6.888611 6.809839 8.311791 7.295319 8.944579 7.653627 0.000000 6.325253 5.336599 8.476243 7.723984 5.826055 7.276237 5.356746 3.903060 3.415848 8.104508 8.040936 4.813930 10.087612 9.474325 9.419329 3.458927 2.187656 7.777627 7.637381 2.173603 1.095213 11.593483 7.489722 9.825809 9.978612 10.863202 10.183541 10.095038 4.363465 2.540410 7.622927 6.985573 8.716017 7.228733 8.596657 7.020757 2.492799 0.000000 7.631329 6.916072 7.459918 6.629076 6.347221 4.892779 7.424282 8.716151 8.584527 4.624766 4.111229 7.153151 2.180421 3.429037 2.715846 10.034215 9.797334 5.940487 5.109658 11.104497 11.004293 1.104254 7.049431 7.422657 8.636171 7.776325 3.753309 2.505968 10.335049 9.914443 6.623545 6.579872 5.937313 5.924729 4.842307 5.697144 12.128905 11.964819 0.000000 7.038836 7.510598 6.401977 5.999402 6.342187 4.880528 7.161769 8.582049 8.741443 4.358621 4.368817 7.451547 2.179647 3.079254 3.095156 9.787017 10.063511 5.520819 5.529712 11.000298 11.126351 1.107876 6.282441 6.155806 7.431965 6.294100 3.181863 3.202740 9.901316 10.366452 5.981592 6.390636 5.426484 6.083139 5.396909 6.328129 11.953431 12.155827 1.780747 0.000000 7.379760 7.158247 7.120319 6.835048 6.348025 4.894496 7.308826 8.633586 8.622726 4.119742 4.619266 7.267554 2.180998 2.724892 3.423223 9.895452 9.871859 5.107731 5.940722 11.015356 11.009201 1.104471 6.941240 7.197531 8.589108 7.254732 2.519168 3.745256 10.120889 10.069249 5.832463 5.822327 4.805193 6.665649 5.969588 6.495217 12.004773 11.993111 1.787540 1.781151 0.000000 3.902043 7.458230 2.118841 2.516708 5.143828 4.626118 4.877277 6.197285 7.116721 4.633228 4.790358 6.607119 4.974789 4.805346 4.952653 6.833946 8.449258 5.170182 5.395395 8.226213 8.936510 5.746327 2.551294 1.105895 2.182477 2.191211 5.252879 5.476014 6.453854 9.218044 4.596713 6.065019 5.655463 4.906871 5.729288 6.374855 8.877023 10.014400 6.485172 5.253519 6.428020 0.000000 5.344589 9.449782 3.447684 4.093779 7.115861 6.925348 6.499903 7.523348 8.643727 7.061216 7.079965 8.469795 7.501691 7.345011 7.361100 7.755121 9.833752 7.393243 7.358486 9.075691 10.019231 8.191721 4.110408 2.169889 1.105181 2.844102 7.742447 7.752824 7.111714 10.715145 6.611119 8.202307 7.895734 6.620039 7.622216 8.308147 9.480702 11.029716 8.872572 7.577403 8.890161 2.551520 0.000000 4.067197 8.036671 2.760346 2.745695 5.788431 5.862839 5.086510 5.977281 7.074192 6.281197 6.058553 7.017393 7.024179 6.840872 6.639234 6.194911 8.202056 6.643484 6.124721 7.466933 8.366455 7.983977 2.901663 2.186625 1.102903 3.525094 7.428422 7.079132 5.632866 9.082716 5.872342 7.286357 7.354485 5.250004 6.509986 6.971178 7.903258 9.358189 8.604628 7.582677 8.743317 2.498459 1.786167 0.000000 4.420272 9.012250 2.722983 3.956436 6.610345 6.728894 5.707538 6.533489 7.807506 6.837159 7.207273 7.896593 7.856336 7.410056 7.744386 6.523018 8.913341 6.841263 7.520501 7.821815 8.908025 8.768664 3.534856 2.182062 1.104078 2.828249 7.781075 8.327349 5.731807 9.886043 5.895920 7.515937 7.398222 6.708567 8.018457 8.326341 8.109379 9.890137 9.541813 8.317284 9.368779 3.099760 1.790924 1.799233 0.000000 5.603061 9.678221 3.393835 4.914726 7.269812 6.743185 6.829718 8.074716 9.158772 6.330300 7.094242 8.770535 6.676737 6.300643 7.052321 8.480148 10.469776 6.461810 7.882318 9.896435 10.794962 7.109386 4.528541 2.165474 2.852518 1.104731 6.330234 7.599542 7.867993 11.320121 5.748311 7.449843 6.601324 7.442102 8.207523 8.845043 10.390807 11.863878 7.987870 6.402477 7.539965 2.551395 2.676245 3.852651 3.211475 0.000000 4.585261 8.475114 2.634627 4.432467 6.095707 5.521651 5.740121 7.038958 8.053496 4.865469 6.110561 7.597255 5.541230 4.885798 6.103613 7.564362 9.387088 4.810462 7.129544 8.984177 9.796066 6.108800 3.777417 2.179437 3.524095 1.102861 4.805211 6.841489 7.056787 10.201653 4.130179 5.821081 4.854581 6.828232 7.608630 7.993480 9.560646 10.876090 7.098632 5.594434 6.392073 2.520759 3.853380 4.351624 3.825658 1.791854 0.000000 4.738641 9.268757 2.664803 4.800559 6.792701 6.565696 6.091148 7.166470 8.382336 6.115003 7.241779 8.232887 7.108239 6.417252 7.477457 7.368289 9.615881 5.862046 8.044477 8.757227 9.772473 7.805456 4.018637 2.178637 2.822090 1.103788 6.425251 8.207309 6.640996 10.546075 4.946584 6.722618 6.044689 7.525004 8.586128 8.873252 9.149114 10.811377 8.760073 7.300328 8.142604 3.106581 3.187644 3.829628 2.626122 1.792118 1.791713 0.000000 C22H22O4 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 0 328.2329999999998 AuxInfo=1/0/N:25,26,22,18,19,21,20,17,16,14,15,24,13,10,11,9,8,6,5,12,7,23,2,4,3,1/E:(1,2)(4,5)(10,11)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1/rA:48OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s7;s8;s6;s6;s2s5s9;;s10s13;s11s13;s8;s9;s10;s11;s16;s17s20;s13;s1s3s4;s3;s24;s24;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s22;s22;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2497214 0.1672753 0.1172119 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= 20100 NPrTT= 102990 LenC2= 17298 LenP2D= 53086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.86D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 286 287 288 289 290 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1150.40105122923 -1150.55535477783 -0.154303548602 -1150.55154098214 0.003813795690 -1150.14690845427 0.404632527865 -1150.14687624824 0.000032206035 -1148.31898090328 1.827895344961 -1149.53900218970 -1.220021286421 -1150.67279495601 -1.133792766313 -1150.82033044873 -0.147535492716 -1150.93050125225 -0.110170803522 -1150.95389851822 -0.023397265970 -1150.95810352191 -0.004205003689 -1150.95909145794 -0.000987936031 -1150.95932858958 -0.000237131635 -1150.95934382790 -0.000015238320 -1150.95934971003 -0.000005882137 -1150.95935003756 -0.000000327532 -1150.95935008265 -0.000000045090 -1150.95935008941 -0.000000006755 -1150.95935008996 -0.000000000550 -1150.95935009014 -0.000000000179 -1150.95935009006 0.000000000078 -1150.95935009 22 1.145313915727e+03 -7.296916484378e+03 2.693568989445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134794. IVT= 300654 IEndB= 300654 NGot= 4160749568 MDV= 3085800935 LenX= 3085800935 LenY= 3085708078 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= 46360 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088848312. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 7.17D+02 1.04D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 4.36D+02 3.98D+00. 144 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 1.19D+00 8.11D-02. 144 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 5.02D-04 1.13D-03. 96 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 8.38D-08 2.12D-05. 13 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 9.44D-12 3.33D-07. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 3.06D-15 8.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.58D-15 Solved reduced A of dimension 688 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.439 -36.296 258.571 5.018 19.649 183.535 590.820 -89.436 555.879 7.889 80.663 353.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5097S Sat May 6 02:51:19 2017 -18.83759 -18.82466 -18.78131 -18.76373 -10.08817 -9.99422 -9.99186 -9.98045 -9.93279 -9.92471 -9.92442 -9.92424 -9.92328 -9.92162 -9.92155 -9.90948 -9.90644 -9.90602 -9.90565 -9.90297 -9.90254 -9.88889 -9.88698 -9.88692 -9.88242 -9.87150 -1.06205 -0.98755 -0.95908 -0.95480 -0.81785 -0.77962 -0.75899 -0.73965 -0.70827 -0.69844 -0.69766 -0.66941 -0.64710 -0.64072 -0.62334 -0.61364 -0.60170 -0.57979 -0.56169 -0.54377 -0.51687 -0.51362 -0.50646 -0.50288 -0.48463 -0.45504 -0.44437 -0.43875 -0.43097 -0.42374 -0.41811 -0.41472 -0.40472 -0.40040 -0.39299 -0.38395 -0.37669 -0.37514 -0.37154 -0.36691 -0.36167 -0.35815 -0.35472 -0.35186 -0.35019 -0.34843 -0.34393 -0.34098 -0.33993 -0.33425 -0.32985 -0.32718 -0.32018 -0.31047 -0.30958 -0.30409 -0.28858 -0.28672 -0.28334 -0.27328 -0.26540 -0.25610 -0.24327 -0.21915 -0.20898 -0.20265 -0.19290 -0.12594 -0.06094 -0.04588 -0.02902 -0.02117 -0.01347 0.01602 0.03994 0.06694 0.08759 0.09492 0.09784 0.09885 0.09982 0.10465 0.10702 0.10809 0.11330 0.11865 0.12187 0.12534 0.13449 0.13749 0.14337 0.14610 0.15025 0.15300 0.15689 0.16430 0.16624 0.16926 0.17299 0.17382 0.17538 0.17846 0.18208 0.18739 0.18932 0.19160 0.19395 0.20027 0.20497 0.21258 0.21618 0.23060 0.23615 0.23931 0.24165 0.25125 0.25400 0.25703 0.25863 0.26378 0.26642 0.27199 0.27359 0.27888 0.28175 0.28619 0.29204 0.29538 0.30191 0.30564 0.31025 0.31645 0.31779 0.32709 0.33254 0.33462 0.34284 0.34618 0.35202 0.35585 0.35845 0.36414 0.36919 0.37902 0.38304 0.38534 0.38861 0.39215 0.39764 0.40115 0.40388 0.41132 0.41542 0.42460 0.42939 0.43229 0.44037 0.44556 0.45572 0.45777 0.46334 0.46810 0.47021 0.47808 0.48324 0.48633 0.50330 0.50578 0.52000 0.52887 0.53311 0.54229 0.55650 0.56130 0.57235 0.57600 0.58537 0.59690 0.60908 0.61381 0.62291 0.62707 0.63351 0.65926 0.66994 0.68882 0.70093 0.73041 0.73498 0.74655 0.77195 0.77751 0.78279 0.79576 0.80124 0.80844 0.82627 0.84332 0.84982 0.87743 0.88383 0.89522 0.89639 0.90668 0.91126 0.92390 0.93253 0.94264 0.95226 0.95781 0.97050 0.98164 0.98321 0.99467 1.02472 1.02908 1.03713 1.05004 1.05503 1.06256 1.07028 1.08897 1.09188 1.10405 1.10706 1.11601 1.12588 1.12821 1.13787 1.15005 1.16061 1.16724 1.17750 1.18975 1.21838 1.22857 1.23710 1.24227 1.25015 1.27039 1.29005 1.30657 1.32674 1.34315 1.35073 1.38262 1.43470 1.45018 1.69236 1.70163 1.73567 1.82492 22.26905 22.35370 22.42743 22.47109 22.49697 22.56238 22.56871 22.58371 22.60842 22.61642 22.62080 22.63320 22.64966 22.65979 22.66792 22.68998 22.69517 22.73169 22.73763 22.76603 22.78835 22.83289 41.50443 41.51716 41.52681 41.57474 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 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 C H H H H H H H H H H H H H H H H H H H H H H -0.257564 -0.147411 -0.242647 -0.218281 0.096973 0.154830 0.006100 0.308301 0.250617 0.319554 0.357950 -0.231921 0.484227 -0.624536 -0.628512 -0.427809 -0.413027 -0.859253 -0.866913 -0.217516 -0.228211 -0.819513 0.289260 0.026541 -0.678471 -0.682018 0.235518 0.235220 0.270303 0.278753 0.257984 0.234131 0.229300 0.251642 0.221351 0.265785 0.232488 0.235237 0.226332 0.230077 0.224305 0.242020 0.219657 0.253737 0.225921 0.211804 0.239846 0.227834 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 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 C -0.257564 -0.147411 -0.242647 -0.218281 0.096973 0.154830 0.006100 0.308301 0.250617 0.319554 0.357950 -0.231921 0.484227 -0.389017 -0.393291 -0.157506 -0.134275 -0.137837 -0.128135 0.014972 0.007026 -0.138800 0.289260 0.268561 0.020845 -0.002533 0.00000 7.31638970e-01 1.75502659e+00 1.47177109e-01 3.50439410e+02 -3.62957187e+01 2.58571133e+02 5.01774419e+00 1.96485216e+01 1.83535192e+02 -29.9742 -12.1758 -4.3235 0.0002 0.0004 0.0004 1.1095 6.3998 24.6449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.8330 -7.8259 24.1147 34.7840 40.8986 49.1408 56.9751 90.8601 95.2321 122.1630 134.1353 135.2345 140.0016 154.3269 177.0827 183.7281 189.4102 193.9321 207.5484 216.5004 230.3245 238.8474 271.4494 276.0329 305.8188 330.7743 341.6172 373.3193 382.2869 394.5717 421.7168 445.9532 452.9743 500.8529 522.1097 524.8732 536.0977 547.2298 559.8965 565.8067 587.7057 603.4162 646.9412 669.3125 675.5019 699.6579 730.5478 748.1396 773.8832 786.2206 812.0231 816.0677 860.6017 869.4738 877.4458 892.6210 902.2751 925.5972 929.0764 936.3018 942.2309 954.6231 963.8945 995.2942 1005.9593 1016.6630 1019.9416 1037.2408 1043.1805 1046.8613 1049.9348 1052.6263 1064.2803 1083.5664 1099.4433 1128.9117 1159.0936 1161.7470 1174.6619 1176.5516 1188.1093 1232.6539 1252.8818 1285.5355 1310.0821 1319.0934 1330.0528 1334.6873 1355.5772 1383.9157 1392.9908 1396.1355 1398.6734 1402.5988 1415.1091 1421.1215 1441.0969 1448.9060 1456.5089 1461.4321 1464.5660 1470.4493 1471.9452 1472.7528 1472.9213 1473.6083 1485.1737 1486.3037 1495.3818 1574.3091 1593.9782 1606.2892 1618.6649 1619.9574 1630.8721 1657.5023 2971.7219 2977.0491 2981.3060 2992.4186 2997.1386 3031.3187 3052.7815 3055.8043 3068.0639 3081.5670 3082.9008 3083.3217 3088.5311 3097.9839 3102.3772 3107.6615 3111.5947 3116.4881 3134.7721 3148.8347 3159.9833 3170.8553 1.0139 3.3876 3.4487 3.8166 4.7272 4.8201 4.6715 4.2152 8.3617 2.9466 2.2903 3.5367 1.5793 1.5359 4.2612 4.4020 1.0347 2.5715 4.6358 3.6677 2.5475 1.3203 2.6848 4.0492 4.5007 3.9536 4.7790 3.7517 4.0329 3.1439 3.7069 2.9837 4.2217 3.6791 6.1575 3.1157 6.3247 4.2690 4.0204 4.2586 5.6453 6.1683 6.1081 6.4113 9.1975 7.3766 2.6660 3.0680 2.4538 3.9718 3.7148 5.3239 1.9082 2.6921 3.6893 1.3168 1.4369 4.0145 1.2306 2.4504 1.4130 3.5024 1.4345 1.3484 2.7185 1.6263 1.6564 1.9940 1.6980 2.3002 1.8644 1.7286 3.0081 2.1905 2.8192 3.3154 1.9995 1.8089 1.5968 1.4845 1.9714 2.5920 1.4420 1.6190 5.4337 5.4186 1.4380 1.3956 6.9423 1.2604 1.2659 1.2380 1.2252 1.2947 2.3549 3.7850 2.3919 2.2997 1.0523 3.4367 1.0517 1.0657 1.0719 1.0546 1.0552 1.0898 1.1367 1.0605 1.3542 6.9954 9.3285 9.0591 6.3249 7.8357 9.9596 11.7570 1.0389 1.0372 1.0362 1.0357 1.0359 1.0871 1.0945 1.0972 1.0979 1.0990 1.0997 1.0993 1.0992 1.0990 1.1011 1.1008 1.0909 1.0917 1.0859 1.0907 1.0950 1.1001 0.0005 0.0001 0.0012 0.0027 0.0047 0.0069 0.0089 0.0205 0.0447 0.0259 0.0243 0.0381 0.0182 0.0216 0.0787 0.0875 0.0219 0.0570 0.1177 0.1013 0.0796 0.0444 0.1166 0.1818 0.2480 0.2549 0.3286 0.3081 0.3473 0.2884 0.3884 0.3496 0.5104 0.5438 0.9890 0.5057 1.0710 0.7532 0.7426 0.8033 1.1488 1.3233 1.5062 1.6922 2.4727 2.1275 0.8383 1.0118 0.8658 1.4465 1.4432 2.0890 0.8327 1.1991 1.6735 0.6182 0.6892 2.0264 0.6259 1.2657 0.7391 1.8805 0.7853 0.7870 1.6209 0.9904 1.0152 1.2640 1.0887 1.4852 1.2109 1.1285 2.0075 1.5153 2.0078 2.4894 1.5827 1.4384 1.2982 1.2107 1.6396 2.3204 1.3337 1.5764 5.4947 5.5550 1.4988 1.4648 7.5162 1.4223 1.4473 1.4218 1.4122 1.5007 2.7785 4.5038 2.9267 2.8445 1.3152 4.3247 1.3290 1.3577 1.3683 1.3477 1.3487 1.3943 1.4773 1.3803 1.7841 10.2150 13.9645 13.7715 9.7637 12.1153 15.6075 19.0308 5.4056 5.4161 5.4262 5.4645 5.4825 5.8856 6.0096 6.0366 6.0891 6.1490 6.1581 6.1574 6.1777 6.2146 6.2441 6.2634 6.2229 6.2472 6.2870 6.3718 6.4424 6.5170 0.3161 0.1808 0.1176 0.1377 1.3337 0.8854 1.1312 0.8451 1.2122 2.2859 1.8071 0.5236 1.6617 1.4297 0.3834 0.1502 0.0170 3.8484 0.7202 1.2081 0.0750 1.0508 1.2363 5.5327 10.3580 8.8964 0.5650 2.0689 1.1818 6.4065 2.2742 2.5451 6.3465 0.1465 3.4901 1.7517 6.8565 2.4745 4.4638 0.8591 2.6921 5.7127 14.5443 19.2573 4.2016 7.5266 28.0945 17.7556 52.8150 7.0020 8.7301 33.6024 12.3862 28.2867 55.9068 0.0189 0.2597 3.0353 2.1650 2.9066 2.3998 5.4271 3.7504 0.0214 40.7061 1.3428 8.2753 57.6383 40.2237 259.0970 70.0787 7.5641 28.1541 391.1342 135.8032 613.5518 16.6207 39.5448 4.5957 7.5978 14.3929 8.0979 0.5093 7.2425 80.0598 17.3575 18.1722 3.9584 1.2838 36.9517 24.0360 10.7125 22.6593 10.6564 2.0606 21.0951 15.3074 25.7758 6.5124 18.2412 3.6501 12.7917 7.8911 7.5580 5.1750 16.4025 17.2314 29.5321 33.1637 18.7047 97.7771 80.6044 22.2873 13.0684 40.1296 176.2975 47.0829 24.0635 19.9195 12.3139 17.6303 4.4282 23.3064 12.8224 6.7634 19.9130 13.7675 29.1623 6.8379 35.1151 11.7069 32.6262 28.8593 23.3301 2.3175 7.9330 12.6238 26.5252 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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