Gaussian 09 GINC-KIMIK2026 CBGUSER 000040206 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 310.1962999999998 0 1 AuxInfo=1/0/N:12,13,16,22,23,24,15,11,19,20,18,7,14,8,21,10,9,17,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:51OOOO1O1NCC3C3C3C3CCC3C3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s7;s7;s10;s11s14;s14;s3s4s10;s1;s6;s2s19;s2s5s18;s6;s6;s3;s7;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20604.inp" -scrdir="/scratch/" chk=000040206.chk nprocshared=4 mem=7GB #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 000040206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 24 24 9 18 20 21 17 24 17 21 19 22 23 8 12 13 25 9 11 10 14 17 15 26 27 28 29 30 31 32 15 16 33 34 35 36 21 37 38 20 39 40 41 42 43 44 45 46 47 48 49 50 51 1.374 1.4137 1.4214 1.3697 1.3665 1.4316 1.2355 1.2235 1.4625 1.4624 1.4624 1.4934 1.5397 1.5397 1.0958 1.3948 1.3948 1.395 1.3949 1.459 1.3949 1.0865 1.0954 1.0955 1.0957 1.0955 1.0956 1.0953 1.3949 1.4942 1.0868 1.0947 1.0958 1.0951 1.5059 1.0946 1.0955 1.5204 1.0989 1.0982 1.0971 1.0952 1.0959 1.0962 1.0958 1.0964 1.0963 1.0942 1.094 1.0941 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 20 17 19 19 22 8 8 8 12 12 13 7 7 9 1 1 8 9 9 14 8 8 15 7 7 7 27 27 28 7 7 7 30 30 31 10 10 15 11 11 14 14 14 14 34 34 35 3 3 4 1 1 1 21 21 37 6 6 6 20 20 39 2 2 2 19 19 41 2 2 5 6 6 6 43 43 44 6 6 6 46 46 47 3 3 3 49 49 50 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 21 24 22 23 23 12 13 25 13 25 25 9 11 11 8 10 10 14 17 17 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 14 33 33 34 35 36 35 36 36 4 10 10 21 37 38 37 38 38 20 39 40 39 40 40 19 41 42 41 42 42 5 18 18 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.0904 115.856 116.6814 110.4529 110.4627 110.4586 112.4069 112.4131 110.5049 109.8959 105.1819 106.0009 120.8205 119.1747 120.0048 119.7789 120.2262 119.9949 119.9971 119.8319 120.171 120.005 121.3538 118.6412 112.0466 110.5183 110.7928 107.6157 107.848 107.855 110.4876 110.8789 112.0225 107.8401 107.6155 107.8298 120.0044 121.2119 118.7836 119.9938 119.059 120.9472 110.44 111.6198 110.9617 107.5082 109.4915 106.6834 124.3487 111.3919 124.2594 108.8466 110.5984 110.082 108.5719 108.3777 110.3065 110.6783 110.4155 112.4168 106.8092 110.9825 105.2602 108.7464 109.2715 108.4019 110.1698 111.2928 108.9181 125.6876 109.3439 124.9685 110.6793 112.1448 110.5952 108.4306 106.4435 108.3428 112.2888 110.2537 111.7839 107.9126 108.4395 105.8857 110.1913 110.0975 108.1433 110.7229 108.8193 108.8047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 21 21 21 20 20 24 24 17 17 17 22 22 22 23 23 23 19 19 19 23 23 23 19 19 19 22 22 22 12 12 13 13 25 25 8 8 8 13 13 13 25 25 25 8 8 8 12 12 12 25 25 25 7 7 11 11 7 7 9 9 1 1 8 8 9 9 17 17 9 9 14 14 8 8 26 26 10 10 16 16 10 10 10 15 15 15 1 1 37 37 38 38 6 6 6 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 18 18 18 20 20 20 21 21 17 17 24 24 24 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 8 10 21 37 38 19 41 42 5 18 4 10 49 50 51 20 39 40 20 39 40 43 44 45 43 44 45 46 47 48 46 47 48 9 11 9 11 9 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 10 1 10 15 26 15 26 14 17 14 17 15 16 15 16 3 4 3 4 14 33 14 33 11 33 11 33 34 35 36 34 35 36 2 5 2 5 2 5 2 41 42 2 41 42 2 41 42 -90.0304 90.0116 -179.3397 61.4636 -60.6872 -179.9971 -59.7059 58.8681 -0.0027 -179.9704 -0.0027 -179.9474 -60.7091 61.7043 -179.5382 -158.2324 -40.1788 77.0367 79.2651 -162.6812 -45.4658 61.0616 -60.1671 178.7758 -176.4336 62.3378 -58.7194 59.5058 179.8743 -62.6313 -62.9933 57.3752 174.8696 -117.6863 62.3125 117.6863 -62.3149 -0.5164 179.4824 -65.187 174.801 55.3094 60.8155 -59.1965 -178.6881 174.5162 54.5042 -64.9874 -174.5839 -55.0754 65.4413 59.4171 178.9257 -60.5577 -53.7564 65.7521 -173.7312 0.0255 179.9836 -179.9732 -0.0152 -179.9994 0.029 -0.0006 -179.9722 179.9821 -0.0353 0.0243 -179.9931 -0.0176 179.9719 179.9998 -0.0107 59.955 -119.9898 -120.0624 59.9928 0.0073 -179.8998 179.9796 0.0725 0.0019 179.9071 -179.9879 -0.0826 -70.6858 169.7723 50.9218 109.3039 -10.2381 -129.0885 178.8975 -1.0706 -60.648 119.384 59.1806 -120.7874 179.265 59.5312 -61.3905 59.0327 -60.7011 178.3772 -55.1931 -174.9268 64.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 15892 LenP2D= 47772. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.41D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00162 0.00240 0.00252 0.00258 0.00428 0.00486 0.00640 0.00702 0.00816 0.00887 0.00929 0.01187 0.01595 0.01681 0.01738 0.02048 0.02146 0.02165 0.02173 0.02205 0.02272 0.02397 0.02599 0.02730 0.03801 0.03919 0.04050 0.04744 0.04849 0.05347 0.05381 0.05408 0.05505 0.05534 0.05603 0.05859 0.06145 0.06273 0.07051 0.07081 0.07149 0.07225 0.07294 0.07498 0.07542 0.07580 0.09153 0.10301 0.10690 0.11188 0.11579 0.12910 0.13617 0.14347 0.15142 0.15632 0.15877 0.15961 0.15977 0.15983 0.15997 0.16000 0.16006 0.16011 0.16014 0.16023 0.16041 0.16067 0.16076 0.16104 0.16179 0.16257 0.16292 0.16467 0.16822 0.17953 0.18242 0.18358 0.19477 0.21885 0.22517 0.22941 0.23296 0.23838 0.24619 0.24903 0.25290 0.25448 0.25711 0.25990 0.26311 0.27042 0.27797 0.28925 0.29129 0.30809 0.31293 0.32674 0.32988 0.33424 0.33837 0.33901 0.33948 0.34077 0.34102 0.34127 0.34148 0.34162 0.34163 0.34170 0.34171 0.34188 0.34211 0.34223 0.34239 0.34264 0.34276 0.34303 0.34355 0.34392 0.34409 0.34453 0.34522 0.34939 0.35112 0.35187 0.35239 0.35853 0.37187 0.37492 0.37530 0.38625 0.39132 0.42349 0.43501 0.44382 0.45234 0.46365 0.47914 0.49494 0.50879 0.51697 0.53189 0.60688 0.88957 0.94766 RFO step: Lambda=-3.34560259D-08. 1 2 0.00098152 0.00000078 0.00000067 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 2.68463 2.77816 2.82316 2.63554 2.63976 2.80429 2.37381 2.35966 2.79871 2.79183 2.79344 2.89123 2.93270 2.93408 2.08767 2.68243 2.67703 2.69172 2.69446 2.83164 2.66268 2.07209 2.09114 2.08925 2.08708 2.08907 2.09019 2.09136 2.67680 2.87126 2.07111 2.08878 2.08480 2.08590 2.88224 2.09714 2.08389 2.89769 2.08806 2.11344 2.08582 2.08583 2.08684 2.11578 2.08779 2.11640 2.08694 2.08499 2.08457 2.08387 2.07659 2.02351 2.03002 2.01375 1.96552 1.97706 1.95163 1.93676 1.94465 1.88519 1.93298 1.86940 1.89207 2.12604 2.11892 2.03784 2.08087 2.06583 2.13179 2.09735 2.05774 2.12739 2.12416 2.07859 2.08037 1.94846 1.92155 1.93669 1.88232 1.88618 1.88659 1.92349 1.94726 1.94405 1.88549 1.88238 1.87872 2.05180 2.14309 2.08816 2.12285 2.08770 2.07260 1.95430 1.92735 1.93690 1.88476 1.86289 1.89514 2.12888 1.95453 2.19977 1.89740 1.93388 1.90841 1.88940 1.93901 1.89595 1.93289 1.89392 1.96818 1.88914 1.90808 1.86893 1.84849 1.90753 1.89141 1.93911 1.97879 1.89666 2.16284 1.90184 2.21795 1.91672 1.98191 1.91015 1.88688 1.88385 1.88159 1.97176 1.90983 1.93096 1.88641 1.88509 1.87687 1.92739 1.92006 1.82725 1.90438 1.94379 1.94018 -1.56063 1.68262 2.52667 0.45239 -1.63689 3.00425 -1.18863 0.87557 -0.03499 3.07290 0.00141 -3.14157 -1.02418 1.07893 -3.11823 -2.72123 -0.65001 1.41745 1.32554 -2.88643 -0.81897 0.98777 -1.12705 3.05283 -3.04573 1.12263 -0.98067 1.11374 -3.06696 -1.00209 -1.12985 0.97264 3.03750 -2.08463 1.02624 2.03586 -1.13646 -0.04045 3.07042 -1.10688 3.08621 0.99834 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0.00000 0.00006 0.00001 0.00000 -0.00008 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00027 -0.00015 -0.00013 -0.00001 0.00003 -0.00009 -0.00010 0.00011 0.00001 0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00002 -0.00010 0.00007 0.00003 -0.00004 0.00003 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00000 -0.00006 0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00004 0.00005 0.00013 -0.00003 -0.00008 -0.00010 0.00005 -0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00007 0.00005 -0.00005 0.00008 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00012 0.00003 -0.00005 0.00007 -0.00005 0.00011 -0.00046 -0.00043 0.00013 0.00012 0.00013 0.00098 0.00107 0.00101 0.00002 0.00004 0.00010 0.00003 -0.00281 -0.00277 -0.00265 -0.00022 -0.00022 -0.00027 -0.00011 -0.00012 -0.00016 -0.00032 -0.00030 -0.00031 -0.00036 -0.00034 -0.00035 0.00047 0.00048 0.00048 0.00053 0.00054 0.00054 0.00114 0.00098 0.00110 0.00094 0.00101 0.00086 0.00010 0.00010 0.00009 0.00019 0.00019 0.00018 0.00018 0.00018 0.00017 -0.00008 -0.00010 -0.00004 -0.00005 -0.00007 -0.00001 0.00000 -0.00001 0.00004 -0.00013 -0.00015 0.00003 0.00000 0.00018 0.00021 0.00003 0.00006 -0.00008 -0.00003 -0.00005 0.00000 0.00006 0.00007 0.00001 0.00002 0.00031 0.00023 0.00036 0.00028 -0.00001 0.00000 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00006 0.00032 0.00032 0.00036 0.00033 0.00033 0.00037 0.00040 0.00042 0.00046 0.00048 0.00026 0.00028 0.00032 0.00026 0.00023 0.00033 0.00027 0.00025 0.00037 0.00031 0.00029 2.68460 2.77792 2.82324 2.63566 2.63985 2.80436 2.37377 2.35962 2.79871 2.79181 2.79343 2.89123 2.93274 2.93402 2.08767 2.68236 2.67704 2.69175 2.69443 2.83161 2.66267 2.07208 2.09115 2.08924 2.08707 2.08907 2.09019 2.09135 2.67681 2.87125 2.07111 2.08877 2.08481 2.08590 2.88231 2.09715 2.08390 2.89761 2.08807 2.11345 2.08581 2.08584 2.08684 2.11578 2.08780 2.11641 2.08696 2.08499 2.08457 2.08384 2.07659 2.02378 2.02987 2.01361 1.96551 1.97709 1.95154 1.93667 1.94476 1.88519 1.93300 1.86934 1.89208 2.12605 2.11889 2.03786 2.08077 2.06590 2.13182 2.09730 2.05776 2.12741 2.12412 2.07861 2.08039 1.94841 1.92155 1.93670 1.88234 1.88619 1.88659 1.92348 1.94726 1.94412 1.88549 1.88233 1.87873 2.05182 2.14312 2.08811 2.12286 2.08770 2.07260 1.95433 1.92734 1.93688 1.88475 1.86291 1.89512 2.12888 1.95449 2.19981 1.89744 1.93393 1.90854 1.88936 1.93892 1.89585 1.93294 1.89388 1.96820 1.88912 1.90807 1.86891 1.84843 1.90757 1.89136 1.93919 1.97882 1.89662 2.16281 1.90185 2.21797 1.91675 1.98188 1.91018 1.88687 1.88383 1.88160 1.97178 1.90985 1.93099 1.88639 1.88506 1.87685 1.92727 1.92010 1.82720 1.90445 1.94374 1.94029 -1.56109 1.68219 2.52680 0.45251 -1.63676 3.00523 -1.18757 0.87659 -0.03497 3.07294 0.00151 -3.14155 -1.02699 1.07616 -3.12088 -2.72145 -0.65023 1.41718 1.32543 -2.88654 -0.81913 0.98745 -1.12735 3.05253 -3.04609 1.12230 -0.98101 1.11421 -3.06649 -1.00162 -1.12932 0.97317 3.03804 -2.08349 1.02722 2.03696 -1.13551 -0.03943 3.07128 -1.10678 3.08631 0.99843 1.06265 -1.02745 -3.11532 3.12266 1.03257 -1.05531 -3.09854 -1.00395 1.09608 1.01984 3.11443 -1.06873 -1.02626 1.06833 -3.11483 0.04264 3.07855 -3.06943 -0.03352 -3.09453 0.03495 0.01767 -3.13603 3.05709 -0.12413 0.02032 3.12228 0.00962 3.13365 -3.09072 0.03331 2.26984 -0.87329 -0.91211 2.22795 0.01172 -3.13761 -3.11774 0.01611 -0.02534 3.12392 3.13323 -0.00069 -0.86636 -2.96730 1.21340 2.25732 0.15638 -1.94610 2.60539 -0.57124 -1.57572 1.53084 0.50446 -2.67217 3.11196 1.04241 -1.09961 1.03786 -1.03168 3.10948 -0.99218 -3.06173 1.07944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.004908 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.749461e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 18 18 18 19 19 19 20 20 22 22 22 23 23 23 24 24 24 9 18 20 21 17 24 17 21 19 22 23 8 12 13 25 9 11 10 14 17 15 26 27 28 29 30 31 32 15 16 33 34 35 36 21 37 38 20 39 40 41 42 43 44 45 46 47 48 49 50 51 1.4206 1.4701 1.494 1.3947 1.3969 1.484 1.2562 1.2487 1.481 1.4774 1.4782 1.53 1.5519 1.5526 1.1047 1.4195 1.4166 1.4244 1.4258 1.4984 1.409 1.0965 1.1066 1.1056 1.1044 1.1055 1.1061 1.1067 1.4165 1.5194 1.096 1.1053 1.1032 1.1038 1.5252 1.1098 1.1027 1.5334 1.105 1.1184 1.1038 1.1038 1.1043 1.1196 1.1048 1.1199 1.1044 1.1033 1.1031 1.1027 1.0989 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 9 20 17 19 19 22 8 8 8 12 12 13 7 7 9 1 1 8 9 9 14 8 8 15 7 7 7 27 27 28 7 7 7 30 30 31 10 10 15 11 11 14 14 14 14 34 34 35 3 3 4 1 1 1 21 21 37 6 6 6 20 20 39 2 2 2 19 19 41 2 2 5 6 6 6 43 43 44 6 6 6 46 46 47 3 3 3 49 49 50 1 2 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 18 21 24 22 23 23 12 13 25 13 25 25 9 11 11 8 10 10 14 17 17 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 15 16 16 14 33 33 34 35 36 35 36 36 4 10 10 21 37 38 37 38 38 20 39 40 39 40 40 19 41 42 41 42 42 5 18 18 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 115.9387 116.3116 115.3792 112.6158 113.2772 111.8201 110.9684 111.4202 108.0133 110.7515 107.1086 108.4076 121.8131 121.4054 116.7595 119.2251 118.3634 122.1428 120.1691 117.8997 121.8907 121.7054 119.0943 119.1967 111.6385 110.0968 110.9643 107.8489 108.0701 108.0934 110.2081 111.5699 111.3861 108.0306 107.8527 107.6429 117.5593 122.7902 119.6429 121.6305 119.6167 118.7514 111.973 110.4291 110.9761 107.9888 106.736 108.5838 121.976 111.9863 126.0376 108.7131 110.8033 109.344 108.2545 111.0969 108.6301 110.7462 108.5134 112.7683 108.2395 109.3248 107.082 105.9108 109.2932 108.3696 111.1028 113.3763 108.6708 123.9213 108.9676 127.0791 109.8201 113.5553 109.4436 108.1105 107.9364 107.8074 112.9735 109.4251 110.6359 108.0836 108.0079 107.5367 110.4311 110.0116 104.6937 109.1129 111.371 111.1639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 9 9 9 21 21 21 20 20 24 24 17 17 17 22 22 22 23 23 23 19 19 19 23 23 23 19 19 19 22 22 22 12 12 13 13 25 25 8 8 8 13 13 13 25 25 25 8 8 8 12 12 12 25 25 25 7 7 11 11 7 7 9 9 1 1 8 8 9 9 17 17 9 9 14 14 8 8 26 26 10 10 16 16 10 10 10 15 15 15 1 1 37 37 38 38 6 6 6 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 9 18 18 18 20 20 20 21 21 17 17 24 24 24 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 16 16 16 16 16 16 21 21 21 21 21 21 20 20 20 20 20 20 20 20 8 10 21 37 38 19 41 42 5 18 4 10 49 50 51 20 39 40 20 39 40 43 44 45 43 44 45 46 47 48 46 47 48 9 11 9 11 9 11 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 10 1 10 15 26 15 26 14 17 14 17 15 16 15 16 3 4 3 4 14 33 14 33 11 33 11 33 34 35 36 34 35 36 2 5 2 5 2 5 2 41 42 2 41 42 2 41 -89.4175 96.407 144.7677 25.9201 -93.7867 172.1307 -68.1037 50.1667 -2.0048 176.0641 0.0808 -179.9988 -58.6814 61.8183 -178.6615 -155.9149 -37.2428 81.2137 75.9478 -165.38 -46.9235 56.5953 -64.5753 174.9145 -174.5073 64.3221 -56.1881 63.8125 -175.7239 -57.4158 -64.7357 55.728 174.0361 -119.4403 58.7992 116.6463 -65.1142 -2.3173 175.9221 -63.4198 176.8266 57.2007 60.8744 -58.8792 -178.5051 178.9049 59.1513 -60.4746 -177.5283 -57.5165 62.8029 58.4357 178.4475 -61.2331 -58.8001 61.2117 -178.4689 2.4505 176.3965 -175.8667 -1.9206 -177.3135 1.9907 1.011 -179.6847 175.1632 -7.1102 1.1671 178.8937 0.5474 179.5409 -177.0861 1.9074 130.0345 -50.0489 -52.2804 127.6361 0.6723 -179.7718 -178.6312 0.9247 -1.45 178.9904 179.5236 -0.0361 -49.6574 -170.0325 69.5021 129.3159 8.9409 -111.5245 149.2553 -32.7534 -90.3083 87.6831 28.8882 -153.1204 178.284 59.7113 -63.0161 59.4461 -59.1267 178.1459 -56.8692 -175.442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:12,13,16,22,23,24,15,11,19,20,18,7,14,8,21,10,9,17,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:51OOOO1O1NCC3C3C3C3CCC3C3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s7;s7;s10;s11s14;s14;s3s4s10;s1;s6;s2s19;s2s5s18;s6;s6;s3;s7;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3391304 0.1068076 0.0894463 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0.16497 0.16922 0.17250 0.17532 0.17829 0.17979 0.18472 0.18719 0.18750 0.19233 0.19391 0.19877 0.20688 0.21204 0.21231 0.21812 0.22150 0.22527 0.22891 0.23070 0.23412 0.24473 0.24996 0.25139 0.25871 0.26305 0.26739 0.26987 0.27257 0.28084 0.28718 0.29128 0.29614 0.30156 0.30468 0.31284 0.32116 0.32271 0.32792 0.33518 0.33896 0.34511 0.34588 0.35124 0.35897 0.35991 0.37067 0.37627 0.38099 0.38644 0.39126 0.39482 0.39732 0.40797 0.41312 0.42080 0.42982 0.43374 0.44095 0.44751 0.46027 0.46497 0.46945 0.47814 0.48422 0.48640 0.49811 0.50338 0.51799 0.52083 0.53233 0.54470 0.55355 0.56559 0.58346 0.59869 0.61540 0.62400 0.63491 0.65022 0.65703 0.67272 0.68285 0.69484 0.70399 0.71444 0.73660 0.74524 0.75881 0.76947 0.80254 0.81170 0.82175 0.82665 0.84041 0.84361 0.85827 0.86358 0.87462 0.88263 0.89955 0.90929 0.91748 0.92849 0.93461 0.96177 0.96603 0.96925 0.98200 0.99580 1.00067 1.02355 1.02700 1.03262 1.05541 1.06113 1.06631 1.06798 1.07936 1.08507 1.09010 1.10351 1.10996 1.11360 1.12001 1.13000 1.13814 1.14509 1.14822 1.15287 1.17936 1.19715 1.20307 1.20911 1.21811 1.22573 1.24042 1.25337 1.26929 1.27448 1.29982 1.33319 1.37288 1.39480 1.44115 1.47510 1.48827 1.66296 1.70799 1.74213 1.77487 1.81431 22.31542 22.39967 22.49990 22.51467 22.54047 22.55848 22.57077 22.59149 22.59593 22.60986 22.62598 22.63822 22.64247 22.65626 22.69761 22.73004 22.74395 22.84821 31.51800 41.51057 41.51752 41.53803 41.57013 41.58741 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81287 -18.80343 -18.77914 -18.76521 -18.75774 -13.99742 -10.03168 -10.02498 -9.96660 -9.95965 -9.94984 -9.94211 -9.92308 -9.91593 -9.91215 -9.91095 -9.91078 -9.90497 -9.90193 -9.89955 -9.89860 -9.88256 -9.88084 -9.87575 -1.03788 -1.02534 -0.99047 -0.95460 -0.94234 -0.85673 -0.80102 -0.74517 -0.73014 -0.70683 -0.69409 -0.67488 -0.65397 -0.64675 -0.62383 -0.61506 -0.60715 -0.57474 -0.55019 -0.53670 -0.53087 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0.31298 -0.01182 0.13315 0.62165 -0.18427 -0.00014 -0.69641 -0.13313 0.27469 0.41922 -0.01302 0.13283 -0.49910 -0.26959 0.12459 -0.04691 -0.26723 0.28606 -0.15207 -0.30811 -0.00261 0.01783 0.08208 0.00489 0.07678 -0.18983 0.12923 0.26771 -0.01391 0.22178 -0.18411 -0.10677 -0.09162 -0.34318 -0.14458 0.06685 -0.07054 0.21372 -0.15466 -1.16305 -0.34798 -0.53722 0.35688 0.73007 -0.43279 0.22065 -0.24409 0.20960 0.09330 0.04238 0.00915 0.06015 0.01867 -0.21190 0.01806 0.30745 -0.00063 0.25776 -0.09007 0.07096 0.05909 0.49244 -0.00274 -0.09958 0.16992 1.79433 0.84432 1.00754 -0.13490 -0.06169 0.71322 0.14788 -0.11075 0.04202 0.07833 -0.23076 -0.01624 -0.27334 -0.16192 0.24861 -0.37269 0.17234 -0.24307 0.05871 -0.19631 -0.73863 -0.27517 0.04071 -0.03169 0.11224 0.03482 0.03497 -0.14912 0.39951 0.16129 0.12445 -0.10488 -0.02651 -0.01736 0.00096 -0.12183 0.02551 -0.00039 0.00737 -0.01414 0.00831 -0.00505 -0.03396 0.00056 0.00444 0.00959 -0.00272 -0.01688 0.00415 -0.00942 0.00092 -0.02045 0.03879 0.03006 0.01829 -0.00987 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1.4095 -0.4334 2.0259 2.5058 -117.6908 -133.5121 -153.2065 6.1126 5.7314 -9.1020 17.1123 1.2910 -18.4034 6.1126 5.7314 -9.1020 30.9121 21.9158 -4.5178 -18.5352 25.5587 59.4624 -17.0856 9.5372 -41.3747 -1.0327 -10730.3376 -3274.2791 -926.6093 89.0927 66.5198 -61.2753 -123.6986 -11.1590 -10.7497 -2485.9995 -2199.5160 -705.4050 -68.1217 18.3452 -19.5232 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:12,13,16,22,23,24,15,11,19,20,18,7,14,8,21,10,9,17,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:51OOOO1O1NCC3C3C3C3CCC3C3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s7;s7;s10;s11s14;s14;s3s4s10;s1;s6;s2s19;s2s5s18;s6;s6;s3;s7;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282088 0.1017340 0.0826552 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= 280 280 280 280 280 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 99375 LenC2= 15616 LenP2D= 46820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1130.94599670985 -1131.11745225641 -0.171455546561 -1131.23609998415 -0.118647727742 -1130.43047210835 0.805627875799 -1131.41295470519 -0.982482596840 -1131.47521716579 -0.062262460600 -1131.48151449569 -0.006297329895 -1131.48247956296 -0.000965067266 -1131.48256193659 -0.000082373634 -1131.48256896463 -0.000007028043 -1131.48275076711 -0.000181802477 -1131.48275379674 -0.000003029628 -1131.48275257104 0.000001225699 -1131.48275399935 -0.000001428311 -1131.48275404602 -0.000000046667 -1131.48275404673 -0.000000000719 -1131.48275404694 -0.000000000206 -1131.48275404697 -0.000000000030 -1131.48275404690 0.000000000069 -1131.48275405 19 1.127770703888e+03 -6.884502683089e+03 2.504174282729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 5.54547908e-01 -1.70507231e-01 7.97065086e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006133347 0.003387200 -0.032890915 -0.018212088 -0.002938448 0.025954743 -0.008703457 -0.013197209 -0.014420495 0.008482626 0.025086037 0.021691473 0.009075480 0.003642681 -0.033095379 -0.000158848 -0.003093398 -0.002782381 0.009751040 -0.019532601 -0.006301469 0.003340897 -0.016740933 -0.002604287 -0.011902208 -0.004241956 0.008750946 -0.001551409 -0.004740610 -0.004498165 -0.008685108 0.002060190 0.003128203 -0.001917342 0.001820899 -0.002773251 0.000881508 0.000321627 0.002212708 -0.015730729 0.007887528 0.008688104 -0.003908343 -0.009523827 0.001196071 -0.006824270 0.005770264 0.001881350 -0.000130051 -0.006862088 -0.006204947 0.007017503 0.000850347 0.010869093 -0.009802751 -0.012928424 -0.000533989 0.026968337 0.003977623 -0.012623907 -0.017498009 -0.001793936 0.012988074 0.005659991 -0.008437339 -0.004495915 0.006275449 0.001746042 -0.012397020 0.010633504 0.017297478 -0.007062948 0.004861190 0.006699489 -0.002434976 -0.000121141 -0.006899274 -0.000906434 -0.006399116 -0.001852768 0.002626073 0.003585708 -0.005254523 -0.001564639 -0.001054990 0.003435895 -0.004780052 0.003166874 -0.005445301 -0.002301259 0.003076411 0.002364733 0.006161928 -0.006116919 -0.001722101 0.002778762 -0.005305135 0.002936575 0.002222432 0.003119366 0.006576107 0.003047674 -0.004387371 -0.002673873 0.001071100 0.001606245 0.007902795 -0.001537372 0.001440351 -0.006422015 0.009765403 0.001589760 0.003315579 0.010866999 0.002805865 -0.005532544 0.001335376 -0.003067694 0.011212564 0.007299551 0.003518182 -0.001857144 -0.004751349 0.001962575 0.004394947 -0.006564234 -0.003029387 -0.004896911 0.001137119 0.002141939 0.005727431 0.013454818 0.005052964 0.002110652 -0.002845860 -0.000477467 0.009563880 0.011295652 0.005562403 -0.001022090 -0.001249668 -0.005432106 0.001420485 -0.003174275 -0.000968327 0.006762559 0.004542465 0.004878768 0.003787738 0.004725137 -0.001204023 -0.004450032 -0.004896069 0.033095379 0.008633401 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1131.51085345669 -1131.51087175414 -0.000018297447 -1131.51087160731 0.000000146829 -1131.51087181682 -0.000000209512 -1131.51087183473 -0.000000017910 -1131.51087183754 -0.000000002807 -1131.51087183852 -0.000000000987 -1131.51087183856 -0.000000000034 -1131.51087184 8 1.126038489979e+03 -6.799767214466e+03 2.463285815986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808265 -18.808033 -18.777997 -18.762999 -18.761351 -13.995451 -10.031704 -10.029275 -9.964146 -9.959099 -9.951933 -9.950706 -9.925766 -9.925716 -9.923949 -9.913602 -9.913139 -9.912524 -9.908027 -9.905343 -9.897618 -9.891133 -9.879929 -9.875069 -1.009960 -1.008765 -0.956983 -0.932003 -0.928491 -0.840191 -0.788250 -0.733002 -0.712694 -0.694565 -0.685642 -0.663748 -0.647128 -0.639378 -0.621101 -0.606889 -0.594844 -0.569841 -0.541949 -0.527364 -0.522857 -0.507211 -0.496550 -0.464261 -0.455837 -0.450575 -0.445166 -0.441875 -0.423326 -0.419381 -0.415421 -0.413138 -0.407316 -0.404004 -0.397346 -0.385097 -0.383724 -0.379368 -0.375761 -0.372227 -0.363539 -0.355639 -0.350833 -0.348711 -0.347363 -0.340351 -0.337711 -0.331478 -0.327635 -0.326379 -0.325423 -0.316937 -0.310526 -0.303925 -0.300238 -0.293549 -0.287705 -0.284863 -0.275345 -0.257693 -0.257608 -0.238801 -0.229212 -0.221187 -0.218228 -0.209343 -0.165679 -0.072563 -0.051273 -0.034715 -0.018758 0.034949 0.044184 0.063492 0.077576 0.085685 0.086818 0.093791 0.097492 0.102039 0.105532 0.113370 0.113903 0.114794 0.128961 0.132494 0.133234 0.136423 0.140242 0.147023 0.148734 0.155985 0.156293 0.161074 0.163308 0.165292 0.168363 0.169063 0.172129 0.176324 0.177599 0.180613 0.186950 0.192000 0.194555 0.196407 0.200075 0.207366 0.208420 0.213559 0.214501 0.219157 0.220476 0.226724 0.229831 0.238906 0.240116 0.251959 0.252577 0.258470 0.261679 0.264727 0.267811 0.273554 0.281947 0.286149 0.295702 0.301387 0.303091 0.304182 0.312558 0.314676 0.320157 0.325894 0.327670 0.334516 0.340007 0.344842 0.351301 0.355436 0.361120 0.368564 0.374045 0.377892 0.381632 0.383144 0.387229 0.389734 0.401462 0.410312 0.413623 0.420960 0.436578 0.440721 0.446122 0.455095 0.460048 0.464939 0.475966 0.484445 0.487829 0.491757 0.501298 0.510277 0.512814 0.525384 0.543114 0.550710 0.570753 0.588693 0.602797 0.621135 0.629581 0.635518 0.647154 0.652080 0.690479 0.698900 0.716912 0.721643 0.733654 0.743032 0.757639 0.773027 0.789419 0.810596 0.822384 0.828350 0.830495 0.838827 0.851226 0.858202 0.869476 0.880554 0.906822 0.907491 0.911481 0.931315 0.936922 0.946309 0.949421 0.968196 0.984282 0.986525 0.992193 1.011356 1.014689 1.024874 1.037931 1.051855 1.057644 1.061526 1.070940 1.080358 1.091843 1.101095 1.107318 1.110214 1.122488 1.127708 1.133904 1.142592 1.145069 1.168428 1.173286 1.187967 1.195736 1.204872 1.218906 1.228336 1.233777 1.248310 1.252603 1.273349 1.296541 1.322402 1.354742 1.391615 1.435050 1.459786 1.478672 1.656891 1.663346 1.706623 1.744951 1.808939 22.304964 22.392314 22.488162 22.501267 22.531698 22.547769 22.571922 22.586067 22.591712 22.605357 22.613766 22.629950 22.638325 22.650374 22.701555 22.709252 22.722183 22.814601 31.511735 41.497289 41.500622 41.538075 41.546019 41.588215 29.115893 29.115669 29.116852 29.117011 29.116863 22.050498 15.955783 15.956752 15.954882 15.956682 15.958416 15.958545 15.957799 15.955390 15.952165 15.957925 15.957783 15.953856 15.954047 15.954243 15.958056 15.955591 15.957107 15.956988 2.478810 2.487675 2.506892 2.820200 2.834346 1.758276 1.539825 1.463839 1.629608 1.645604 1.487071 1.639158 1.699085 1.418421 1.537493 1.347655 1.656571 1.557575 1.589951 1.565370 1.460024 1.756399 1.687361 1.461323 1.385786 1.485278 1.326283 1.201128 1.497061 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57.402962 57.392080 57.407555 57.393743 57.396415 57.402444 57.406413 57.387087 57.395984 57.393702 57.399683 57.388963 57.395463 57.386891 80.072603 105.850423 105.850323 105.843107 105.841309 105.838556 1.126038489979D+03 PT28396.800S Sun May 7 10:20:46 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13215 0.85955 0.92964 0.90163 0.96137 1.38321 1.14731 0.12413 0.45438 0.34966 1.13228 0.85938 0.94469 0.87488 0.99774 1.26655 1.20131 0.12506 0.45661 0.37599 1.13234 0.85930 0.95229 0.87269 1.20722 1.12726 1.11205 0.39283 0.29118 0.25541 1.13249 0.85917 0.97312 0.85901 1.06679 1.16784 1.15662 0.37689 0.32431 0.31335 1.13251 0.85915 0.97988 0.84159 1.31672 1.00336 1.06810 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0.89210 0.88599 0.22382 0.19928 0.17420 1.17442 0.81386 0.75692 0.42201 0.88732 0.91654 0.76405 -0.19744 -0.09888 0.17053 1.17437 0.81401 0.74962 0.56239 0.92531 0.90998 0.78354 0.21436 0.08527 0.25302 1.17418 0.81428 0.72272 0.73248 0.90335 0.90253 0.92903 0.20865 0.19288 0.23055 1.17462 0.81373 0.79785 0.32945 0.81900 0.86946 0.75120 0.10163 0.07762 0.13369 1.17436 0.81404 0.74311 0.67905 0.79345 0.98879 0.82572 0.06063 0.19657 0.10531 1.17433 0.81419 0.73293 0.62843 0.79826 0.90405 0.93194 0.02672 0.18221 0.16646 1.17444 0.81411 0.75181 0.61251 0.69840 0.92268 0.95392 0.02401 0.15029 0.16480 1.17465 0.81396 0.80941 0.23756 0.85575 0.78634 0.79165 0.04581 0.11432 0.10943 1.17431 0.81435 0.73490 0.68294 0.87868 0.92655 0.86612 0.17058 0.20883 0.15545 1.17430 0.81435 0.73418 0.68941 0.93200 0.92388 0.81891 0.21235 0.20878 0.10457 1.17437 0.81434 0.75209 0.67110 0.94017 0.71059 0.97848 0.17874 0.08530 0.19866 0.51178 0.19860 0.51609 0.24718 0.51216 0.28839 0.51083 0.27138 0.51051 0.25577 0.51063 0.26747 0.51191 0.27664 0.51173 0.28034 0.51652 0.25154 0.50884 0.26521 0.51249 0.26479 0.50581 0.23445 0.50752 0.26689 0.50318 0.20139 0.51441 0.26155 0.50976 0.29129 0.51150 0.24823 0.51359 0.25227 0.51376 0.25793 0.50916 0.30011 0.51298 0.26366 0.50816 0.30076 0.51292 0.26143 0.51516 0.25962 0.50981 0.25003 0.50966 0.24266 0.51322 0.25407 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280914 -0.267158 -0.263233 -0.248634 -0.224953 -0.093097 -0.248590 0.462811 -0.025227 0.054405 -0.407774 -0.702892 -0.701200 0.390664 -0.471881 -0.810663 0.131749 -0.381049 -0.359507 -0.266982 0.261120 -0.612715 -0.612705 -0.503844 0.289619 0.236725 0.199454 0.217791 0.233722 0.221899 0.211457 0.207931 0.231942 0.225952 0.222715 0.259742 0.225585 0.295431 0.224035 0.198957 0.240266 0.234137 0.228318 0.190729 0.223351 0.191087 0.225653 0.225221 0.240162 0.247678 0.232711 0.00000 5.65072494e-02 6.83647831e-01 6.51181291e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1436 1.7377 1.6551 2.4041 -114.5905 -131.7036 -147.5111 1.9420 -0.5743 -5.3378 16.6779 -0.4352 -16.2427 1.9420 -0.5743 -5.3378 43.6510 110.3339 -19.7781 -75.3077 42.9175 16.8158 1.1252 15.1959 -22.1712 -5.0780 -11322.5653 -3342.0380 -756.7194 541.0988 -313.6534 262.5677 -200.3091 -219.6182 -138.6757 -2753.5422 -2230.5443 -764.4441 -28.1270 -69.4438 111.9236 0 -1131.5108718 8.104E-9 1.682E-5 12.3996163,-0.3235778,-12.0760385,1.4438261,-0.4269559,-3.9685068 C01 [X(C18H27N1O5)] 0.0565072 0.6836478 0.6511813 @ 0.000044819 -0.000029343 0.000053336 0.000014953 0.000043776 0.000041556 -0.000037668 0.000007718 -0.000001297 -0.000032418 -0.000008635 -0.000008891 -0.000007954 0.000022247 0.000019306 0.000001235 -0.000006085 0.000004798 -0.000014184 0.000011355 0.000009630 0.000029279 0.000025402 -0.000004453 -0.000036395 -0.000011835 -0.000010400 -0.000031725 0.000027952 0.000017062 -0.000009333 -0.000014247 0.000005410 0.000005274 0.000003049 0.000000714 -0.000005262 0.000002563 -0.000006354 0.000018437 -0.000010092 -0.000009881 -0.000002559 0.000008368 0.000002426 0.000014633 0.000009185 -0.000006530 0.000080503 -0.000011036 0.000010398 -0.000058422 0.000014788 -0.000051272 -0.000025210 -0.000013676 -0.000019187 0.000050273 -0.000010567 -0.000000408 -0.000013757 -0.000043786 -0.000041660 -0.000000194 -0.000000501 -0.000013423 -0.000006600 -0.000003256 0.000016682 0.000028438 0.000007330 -0.000000121 0.000003109 -0.000004044 0.000000891 -0.000000063 0.000005794 0.000002051 -0.000005168 -0.000000104 0.000001827 -0.000002682 0.000002641 0.000002076 -0.000002672 -0.000001880 -0.000000216 -0.000001884 0.000000879 0.000000378 0.000000149 -0.000000210 0.000001265 0.000001002 -0.000000747 0.000001241 0.000001675 0.000001020 0.000002397 -0.000001286 -0.000002302 0.000006192 -0.000004156 0.000004163 0.000003484 -0.000000049 -0.000003177 0.000001878 0.000005999 0.000004083 -0.000002378 0.000008518 0.000000640 0.000003918 0.000003872 -0.000005299 0.000002398 0.000000231 -0.000000151 0.000001641 -0.000006379 0.000000231 -0.000006265 -0.000001739 -0.000004849 -0.000005284 0.000001270 0.000000946 -0.000001526 -0.000001192 -0.000002589 -0.000003723 -0.000000007 -0.000005690 0.000000827 0.000004817 -0.000000141 -0.000008869 0.000003196 -0.000003602 -0.000007725 0.000001245 -0.000000407 -0.000005187 -0.000010227 -0.000000337 0.000000930 -0.000001909 -0.000006967 0.000000514 -0.000001831 0.000001426 -0.000000178 310.1962999999998 AuxInfo=1/0/N:12,13,16,22,23,24,15,11,19,20,18,7,14,8,21,10,9,17,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:51OOOO1O1NCC3C3C3C3CCC3C3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s7;s7;s10;s11s14;s14;s3s4s10;s1;s6;s2s19;s2s5s18;s6;s6;s3;s7;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000040206 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H27NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1962999999998 0 1 AuxInfo=1/0/N:12,13,16,22,23,24,15,11,19,20,18,7,14,8,21,10,9,17,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:51OOOO1O1NCC3C3C3C3CCC3C3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s7;s7;s10;s11s14;s14;s3s4s10;s1;s6;s2s19;s2s5s18;s6;s6;s3;s7;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22688.inp" -scrdir="/scratch/" chk=000040206-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040206 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000048 0.069203 0.024189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.419207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2078.9320420879 294 684 294 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C18H27NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1962999999998 AuxInfo=1/0/N:12,13,16,22,23,24,15,11,19,20,18,7,14,8,21,10,9,17,6,5,4,3,2,1/E:(1,2)(4,5)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:51OOOO1O1NCC3C3C3C3CCC3C3CC3CCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s8;s7;s7;s10;s11s14;s14;s3s4s10;s1;s6;s2s19;s2s5s18;s6;s6;s3;s7;s11;s12;s12;s12;s13;s13;s13;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3282088 0.1017340 0.0826552 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= 19701 NPrTT= 99375 LenC2= 15616 LenP2D= 46820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.66D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 278 278 278 278 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1131.00210700757 -1131.15697290358 -0.154865896014 -1131.24270244184 -0.085729538259 -1130.54914850713 0.693553934716 -1131.45805667403 -0.908908166897 -1131.50420233386 -0.046145659835 -1131.51007995686 -0.005877622997 -1131.51066135362 -0.000581396759 -1131.51073661820 -0.000075264582 -1131.51074649843 -0.000009880236 -1131.51082752251 -0.000081024074 -1131.51083030377 -0.000002781267 -1131.51082973025 0.000000573524 -1131.51083040585 -0.000000675601 -1131.51083043061 -0.000000024758 -1131.51083043127 -0.000000000665 -1131.51083043138 -0.000000000107 -1131.51083043134 0.000000000046 -1131.51083043 18 1.126038794441e+03 -6.799767867473e+03 2.463286200513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.62D+02 8.66D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.92D+02 2.91D+00. 153 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 3.26D-01 4.84D-02. 153 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.35D-04 9.56D-04. 83 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.77D-08 8.04D-06. 9 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.71D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.10D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 707 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.956 1.853 245.738 6.556 1.438 158.086 427.325 -8.237 417.217 9.928 14.350 276.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6599.900S Sun May 7 10:48:29 2017 -18.80826 -18.80804 -18.77800 -18.76301 -18.76134 -13.99543 -10.03169 -10.02929 -9.96412 -9.95910 -9.95193 -9.95070 -9.92577 -9.92570 -9.92394 -9.91360 -9.91314 -9.91251 -9.90801 -9.90532 -9.89762 -9.89112 -9.87993 -9.87508 -1.00997 -1.00876 -0.95699 -0.93201 -0.92848 -0.84019 -0.78824 -0.73300 -0.71270 -0.69456 -0.68564 -0.66375 -0.64713 -0.63938 -0.62109 -0.60689 -0.59485 -0.56983 -0.54195 -0.52736 -0.52286 -0.50721 -0.49655 -0.46426 -0.45584 -0.45057 -0.44516 -0.44188 -0.42333 -0.41937 -0.41542 -0.41313 -0.40731 -0.40400 -0.39735 -0.38510 -0.38373 -0.37937 -0.37576 -0.37222 -0.36354 -0.35564 -0.35083 -0.34871 -0.34736 -0.34035 -0.33771 -0.33148 -0.32763 -0.32638 -0.32542 -0.31693 -0.31053 -0.30392 -0.30024 -0.29355 -0.28770 -0.28486 -0.27535 -0.25769 -0.25761 -0.23879 -0.22922 -0.22119 -0.21822 -0.20933 -0.16567 -0.07255 -0.05128 -0.03471 -0.01875 0.03495 0.04419 0.06351 0.07757 0.08570 0.08684 0.09380 0.09749 0.10205 0.10553 0.11337 0.11390 0.11480 0.12897 0.13250 0.13323 0.13642 0.14025 0.14702 0.14874 0.15599 0.15631 0.16108 0.16332 0.16531 0.16837 0.16907 0.17213 0.17634 0.17761 0.18062 0.18695 0.19201 0.19454 0.19642 0.20007 0.20737 0.20844 0.21355 0.21450 0.21916 0.22047 0.22674 0.22983 0.23891 0.24011 0.25197 0.25259 0.25848 0.26168 0.26472 0.26780 0.27357 0.28195 0.28615 0.29570 0.30141 0.30310 0.30419 0.31256 0.31468 0.32016 0.32591 0.32767 0.33457 0.34000 0.34483 0.35131 0.35550 0.36114 0.36859 0.37404 0.37791 0.38162 0.38319 0.38725 0.38972 0.40150 0.41029 0.41364 0.42096 0.43659 0.44077 0.44612 0.45509 0.46006 0.46500 0.47601 0.48447 0.48784 0.49179 0.50136 0.51027 0.51279 0.52539 0.54313 0.55073 0.57078 0.58870 0.60283 0.62114 0.62958 0.63551 0.64716 0.65205 0.69051 0.69891 0.71692 0.72165 0.73365 0.74303 0.75764 0.77303 0.78945 0.81059 0.82240 0.82834 0.83050 0.83883 0.85121 0.85820 0.86946 0.88056 0.90683 0.90749 0.91148 0.93131 0.93692 0.94631 0.94942 0.96820 0.98428 0.98653 0.99219 1.01137 1.01469 1.02487 1.03795 1.05187 1.05764 1.06154 1.07095 1.08039 1.09185 1.10113 1.10733 1.11021 1.12250 1.12771 1.13391 1.14260 1.14508 1.16845 1.17334 1.18796 1.19575 1.20490 1.21891 1.22837 1.23379 1.24831 1.25262 1.27334 1.29652 1.32242 1.35474 1.39163 1.43505 1.45976 1.47868 1.65690 1.66335 1.70664 1.74493 1.80895 22.30498 22.39231 22.48816 22.50127 22.53171 22.54777 22.57192 22.58607 22.59172 22.60537 22.61378 22.62995 22.63833 22.65038 22.70156 22.70926 22.72219 22.81462 31.51175 41.49730 41.50061 41.53808 41.54601 41.58822 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280964 -0.267105 -0.263275 -0.248759 -0.224928 -0.093041 -0.248608 0.462786 -0.025363 0.054327 -0.407562 -0.703008 -0.701196 0.390855 -0.472020 -0.810761 0.132037 -0.381006 -0.359652 -0.266926 0.261044 -0.612766 -0.612679 -0.503898 0.289644 0.236751 0.199496 0.217806 0.233754 0.221901 0.211441 0.207935 0.231994 0.225946 0.222722 0.259743 0.225559 0.295410 0.224068 0.198951 0.240251 0.234163 0.228324 0.190730 0.223365 0.191094 0.225647 0.225222 0.240148 0.247687 0.232715 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 O O N C C C C C C C C C C C C C C C C C C -0.280964 -0.267105 -0.263275 -0.248759 -0.224928 -0.093041 0.041036 0.462786 -0.025363 0.054327 -0.170810 -0.051953 -0.059919 0.390855 -0.240026 -0.102351 0.132037 0.139963 0.063367 0.207489 0.261044 0.029654 0.029284 0.216652 0.00000 1.63307516e-02 -7.47125901e-01 -5.79831544e-01 2.75955587e+02 1.85318346e+00 2.45738450e+02 6.55587334e+00 1.43772336e+00 1.58086426e+02 -7.4334 -7.3018 -0.9184 -0.0006 -0.0002 0.0007 5.7761 12.0098 22.5124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.7409 10.9902 22.4471 26.5742 36.7081 40.7965 46.7333 73.1439 81.1540 87.3274 94.9488 99.1977 110.8268 120.9677 124.3231 152.5910 168.0980 182.7121 195.8661 204.7253 209.5568 221.9225 222.7385 235.6596 249.5328 258.8987 264.5471 276.6690 285.2386 305.2254 340.2431 358.6281 379.6541 393.8577 408.0060 426.4334 445.8090 470.3215 489.3508 518.1123 556.2090 589.5690 600.8451 629.1108 686.7289 695.0007 720.6273 733.2467 787.4616 798.1611 806.8505 814.8413 836.3408 881.7996 885.6548 900.4886 922.7669 942.9344 952.4693 957.3869 961.6942 981.9696 1003.6459 1034.6289 1035.3408 1046.4118 1047.9262 1062.3786 1065.7017 1087.7439 1088.1054 1095.6582 1110.2395 1113.9760 1133.4260 1141.0272 1147.5674 1164.9707 1172.3566 1180.7207 1199.2213 1219.5738 1237.8701 1259.1253 1265.9472 1268.6941 1287.0430 1312.5884 1323.2551 1345.8620 1346.5936 1372.8499 1375.2967 1386.5519 1394.3269 1400.1517 1405.8209 1421.0885 1423.6821 1444.6835 1451.1306 1458.1633 1461.5633 1462.0377 1464.2587 1465.3465 1465.6669 1468.0691 1469.6609 1473.6887 1475.2682 1476.5364 1480.4139 1482.4262 1486.7636 1488.0757 1570.6532 1603.9696 1614.8144 1653.9068 2853.8024 2861.6398 2881.4142 2969.4328 2974.7689 2976.9915 2987.8946 3004.3277 3021.6020 3022.5864 3029.0152 3031.3265 3044.0129 3062.4001 3069.8365 3071.9633 3075.6822 3076.1491 3079.8815 3083.3821 3086.5489 3091.2101 3096.9516 3106.5035 3118.4245 3143.1685 3148.9374 3.9370 2.6819 3.8450 3.6495 4.0192 5.4566 4.5803 3.9649 2.3198 2.8934 3.5279 1.8580 2.0305 2.4076 1.0918 3.9873 4.1383 3.4974 2.7382 2.1468 1.1068 1.9566 1.4704 1.9916 1.5841 1.8380 2.8172 3.4844 5.0517 4.0765 2.5181 3.5838 3.5429 3.7244 2.9224 2.5059 4.5107 3.3810 4.0312 4.0713 3.8061 4.1404 5.0989 4.3159 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