Gaussian 09 GINC-KIMIK2035 CBGUSER 000201589 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.2188999999998 0 1 AuxInfo=1/0/N:24,10,11,20,23,21,22,14,15,17,18,12,13,19,6,8,16,9,5,7,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s7;s1;s4;s4;s9;s9;s8;s8;s3;s12s16;s13s16;s3;s19;s14;s15;s21s22;s20;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24267.inp" -scrdir="/scratch/" chk=000201589.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000201589 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 5 9 7 16 19 6 10 11 6 7 25 26 27 8 14 15 12 13 28 29 30 31 32 33 17 34 18 35 21 36 22 37 17 18 38 39 20 40 41 24 42 43 23 44 23 45 46 47 48 49 1.4503 1.3993 1.211 1.3749 1.4621 1.4982 1.4932 1.4938 1.542 1.5393 1.1144 1.1167 1.111 1.4954 1.4024 1.406 1.4079 1.3956 1.1023 1.0999 1.1019 1.1039 1.1001 1.1012 1.3859 1.095 1.4003 1.0876 1.3976 1.0947 1.3961 1.0946 1.4153 1.4004 1.0882 1.0841 1.5285 1.1023 1.1023 1.5233 1.1097 1.1096 1.3989 1.0888 1.3988 1.0887 1.0896 1.0965 1.0974 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 16 6 6 10 1 1 1 6 6 7 4 4 4 5 5 26 2 2 5 7 7 14 1 1 12 4 4 4 28 28 29 4 4 4 31 31 32 9 9 17 9 9 18 8 8 21 8 8 22 3 3 17 12 12 16 13 13 16 3 3 3 20 20 40 19 19 19 24 24 42 14 14 23 15 15 23 21 21 22 20 20 20 47 47 48 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 19 10 11 11 6 7 25 7 25 25 5 26 27 26 27 27 5 8 8 14 15 15 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 21 36 36 22 37 37 17 18 18 16 38 38 16 39 39 20 40 41 40 41 41 24 42 43 42 43 43 23 44 44 23 45 45 22 46 46 47 48 49 48 49 49 115.2982 118.2254 110.8031 110.6853 110.4149 102.5172 110.5473 108.9839 110.9053 113.0465 110.5587 107.9814 113.9577 109.9464 108.2605 110.582 106.1058 121.9113 121.3234 116.765 123.0427 117.446 119.5112 117.8689 119.5011 122.3922 108.858 114.9701 109.162 108.0645 107.0404 108.4592 109.6184 114.7739 108.4949 107.4553 107.7743 108.5099 118.8589 119.0225 122.118 119.0463 120.3653 120.5851 119.9916 120.887 119.121 120.3759 119.0716 120.5525 112.4481 125.4365 122.1151 118.9123 121.7621 119.3256 118.6718 119.6047 121.7232 102.6211 108.6987 108.664 112.8317 112.8393 110.7386 111.0085 109.4951 109.5053 110.7434 110.7489 105.1729 120.244 119.7637 119.9922 119.8474 120.0001 120.1525 120.0298 119.9858 119.9844 111.9028 110.8431 111.9107 107.1332 107.6544 107.1412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 5 5 19 19 16 16 16 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 7 7 7 25 25 25 1 1 6 6 25 25 2 2 5 5 7 7 15 15 7 7 14 14 1 1 13 13 1 1 12 12 9 9 34 34 9 9 35 35 8 8 36 36 8 8 37 37 3 3 18 18 3 3 17 17 3 3 3 40 40 40 41 41 41 19 19 19 42 42 42 43 43 43 14 14 44 44 15 15 45 45 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 9 9 16 16 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 23 6 7 25 12 13 17 18 20 40 41 5 26 27 5 26 27 28 29 30 28 29 30 31 32 33 31 32 33 4 26 27 4 26 27 4 26 27 2 8 2 8 2 8 14 15 14 15 21 36 21 36 22 37 22 37 17 34 17 34 18 35 18 35 16 38 16 38 16 39 16 39 23 44 23 44 23 45 23 45 12 38 12 38 13 39 13 39 24 42 43 24 42 43 24 42 43 47 48 49 47 48 49 47 48 49 22 46 22 46 21 46 21 46 165.8829 -75.8515 45.8532 100.4094 -85.0591 179.4659 -0.737 -179.5748 -59.8671 60.7243 -155.269 84.4194 -34.5404 81.8903 -38.4213 -157.3811 178.6805 -59.9526 62.1598 -58.3222 63.0446 -174.843 -48.8338 72.1791 -166.2829 -171.8997 -50.8868 70.6512 -110.1185 13.7055 129.5507 131.8691 -104.3069 11.5384 7.0478 130.8718 -113.283 -11.2152 168.5927 101.7978 -78.3942 -131.9865 47.8215 -176.4277 3.6584 3.7631 -176.1508 -179.902 0.3421 0.0102 -179.7457 179.8426 -0.1706 -0.0745 179.9123 173.6343 -6.6605 -0.7287 178.9765 -173.732 5.6154 0.5421 179.8896 0.4342 -179.6783 -179.2613 0.6261 -0.0705 179.7335 -179.4164 0.3876 0.076 179.966 179.8362 -0.2738 0.0524 -179.9143 -179.9342 0.0991 179.8227 -0.0676 0.0179 -179.8723 -179.9831 0.2173 -0.2045 179.9959 -179.9733 57.4496 -57.3823 63.2362 -59.3409 -174.1728 -63.2202 174.2027 59.3708 -60.4684 -179.9945 60.4642 61.3829 -58.1432 -177.6845 177.6635 58.1374 -61.4039 -0.0985 179.8771 -179.9882 -0.0126 0.0341 -179.9415 -179.9993 0.0251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15204 LenP2D= 46255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.36D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00298 0.00387 0.00450 0.00456 0.00465 0.00560 0.00754 0.00875 0.01460 0.01519 0.01818 0.01921 0.01998 0.02011 0.02045 0.02063 0.02077 0.02082 0.02093 0.02101 0.02102 0.02111 0.02113 0.02124 0.02130 0.02151 0.02174 0.02560 0.02673 0.03225 0.03353 0.03671 0.04709 0.04817 0.05399 0.05411 0.05498 0.05517 0.05595 0.05676 0.05786 0.06829 0.06963 0.07094 0.07280 0.08181 0.08284 0.09260 0.10915 0.12024 0.12961 0.13635 0.15311 0.15562 0.15907 0.15963 0.15971 0.15998 0.15999 0.16000 0.16001 0.16002 0.16009 0.16015 0.16035 0.16057 0.16095 0.16129 0.16177 0.16286 0.17633 0.18057 0.18965 0.20466 0.21678 0.21721 0.22001 0.22025 0.22355 0.22661 0.22955 0.23114 0.23550 0.23958 0.24591 0.25063 0.25954 0.26921 0.28229 0.28746 0.29599 0.29980 0.31459 0.32007 0.32070 0.32549 0.32632 0.32660 0.32856 0.33101 0.33399 0.33429 0.33445 0.33485 0.33491 0.33527 0.33681 0.33933 0.33973 0.34039 0.34072 0.34230 0.34259 0.34288 0.34566 0.34872 0.34917 0.34955 0.34993 0.35056 0.35598 0.35878 0.36813 0.39590 0.40778 0.41389 0.41601 0.41624 0.43993 0.44509 0.45052 0.45709 0.45882 0.45922 0.46494 0.46615 0.47679 0.50658 0.55263 0.83887 RFO step: Lambda=-5.88297392D-08. 1 2 0.00080183 0.00000064 0.00000014 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 2.76176 2.67069 2.38319 2.66000 2.78155 2.79715 2.79464 2.79898 2.94044 2.92959 2.09608 2.10838 2.08743 2.84273 2.69086 2.68724 2.67833 2.66785 2.08746 2.11297 2.08778 2.08387 2.11164 2.08710 2.65160 2.06740 2.67700 2.06779 2.66804 2.07561 2.66096 2.06989 2.68176 2.67182 2.06760 2.06715 2.89280 2.10012 2.09979 2.91846 2.08998 2.08982 2.67311 2.07034 2.67709 2.07016 2.07103 2.09081 2.08680 2.09068 2.06691 2.05169 1.96167 1.96954 1.95310 1.85762 1.95781 1.91779 1.93516 1.89066 1.90343 1.94801 1.97824 1.87805 1.85733 1.92744 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0.00007 0.00009 0.00006 0.00013 0.00009 -0.00009 -0.00001 -0.00005 0.00002 0.00006 0.00008 -0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00007 -0.00002 0.00005 0.00000 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00007 -0.00005 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00004 0.00005 -0.00001 0.00000 -0.00010 -0.00010 -0.00009 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00005 -0.00006 -0.00007 -0.00002 -0.00005 0.00004 0.00003 0.00002 -0.00004 0.00010 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 0.00001 0.00000 0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 0.00009 0.00017 -0.00004 -0.00001 0.00008 -0.00013 0.00013 -0.00006 0.00004 0.00009 -0.00007 0.00007 -0.00007 -0.00004 -0.00014 0.00012 0.00006 0.00000 -0.00006 0.00007 0.00012 -0.00008 -0.00004 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00007 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00009 -0.00013 0.00007 -0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00009 0.00003 0.00005 -0.00008 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00005 -0.00001 -0.00005 0.00000 0.00009 -0.00002 -0.00006 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 0.00015 0.00020 0.00015 -0.00045 -0.00046 0.00094 0.00143 -0.00103 -0.00103 -0.00099 -0.00021 -0.00003 -0.00004 -0.00028 -0.00010 -0.00011 0.00001 0.00008 0.00007 0.00003 0.00011 0.00009 -0.00040 -0.00027 -0.00021 -0.00040 -0.00028 -0.00022 0.00006 -0.00007 -0.00002 -0.00004 -0.00018 -0.00012 -0.00003 -0.00017 -0.00011 0.00030 0.00036 0.00025 0.00032 0.00034 0.00040 -0.00059 -0.00043 -0.00066 -0.00049 0.00027 0.00038 0.00010 0.00021 -0.00021 -0.00012 -0.00005 0.00005 0.00011 0.00001 0.00012 0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00005 -0.00008 0.00006 0.00003 -0.00017 -0.00031 -0.00014 -0.00028 -0.00007 -0.00013 -0.00017 -0.00024 -0.00004 -0.00006 -0.00014 -0.00016 0.00033 0.00036 -0.00013 -0.00011 -0.00027 -0.00013 0.00024 0.00038 -0.00011 -0.00017 -0.00007 -0.00013 -0.00018 -0.00009 -0.00009 -0.00014 -0.00005 -0.00041 -0.00041 -0.00038 -0.00036 -0.00037 -0.00034 -0.00040 -0.00041 -0.00038 -0.00003 0.00004 0.00004 0.00010 0.00008 0.00002 0.00010 0.00003 -0.00001 0.00003 -0.00003 -0.00001 -0.00005 -0.00004 -0.00005 0.00001 -0.00006 0.00003 0.00005 0.00001 -0.00004 0.00012 0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00004 0.00010 0.00012 -0.00002 0.00000 0.00010 -0.00014 0.00015 -0.00009 0.00004 0.00011 -0.00006 0.00006 -0.00014 0.00002 -0.00019 0.00019 0.00009 0.00001 -0.00003 0.00002 0.00010 -0.00007 -0.00003 0.00003 -0.00005 0.00002 -0.00002 -0.00002 0.00000 0.00008 -0.00004 -0.00001 0.00001 -0.00001 -0.00006 0.00012 -0.00014 0.00007 -0.00002 0.00001 0.00000 -0.00002 -0.00008 0.00010 0.00003 0.00004 -0.00007 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00009 -0.00001 -0.00006 0.00000 0.00009 -0.00003 -0.00006 0.00000 0.00003 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00019 -0.00014 -0.00019 -0.00012 -0.00011 0.00109 0.00154 -0.00107 -0.00109 -0.00104 -0.00024 0.00007 0.00004 -0.00035 -0.00004 -0.00008 0.00009 0.00017 0.00015 0.00015 0.00023 0.00020 -0.00027 -0.00011 -0.00007 -0.00031 -0.00016 -0.00012 0.00011 -0.00016 -0.00007 0.00000 -0.00027 -0.00018 -0.00002 -0.00029 -0.00020 0.00040 0.00042 0.00034 0.00037 0.00046 0.00049 -0.00068 -0.00044 -0.00071 -0.00047 0.00034 0.00046 0.00010 0.00022 -0.00025 -0.00016 -0.00002 0.00007 0.00011 0.00008 0.00010 0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00003 -0.00018 -0.00033 -0.00017 -0.00032 -0.00008 -0.00015 -0.00020 -0.00027 -0.00007 -0.00007 -0.00017 -0.00017 0.00030 0.00032 -0.00012 -0.00011 -0.00023 -0.00008 0.00023 0.00039 -0.00022 -0.00026 -0.00016 -0.00019 -0.00024 -0.00014 -0.00015 -0.00020 -0.00010 -0.00040 -0.00040 -0.00037 -0.00036 -0.00037 -0.00033 -0.00040 -0.00040 -0.00037 -0.00002 0.00004 0.00006 0.00011 0.00009 0.00003 0.00009 0.00003 2.76176 2.67072 2.38316 2.65999 2.78150 2.79711 2.79458 2.79899 2.94038 2.92962 2.09613 2.10839 2.08739 2.84285 2.69087 2.68725 2.67837 2.66786 2.08745 2.11299 2.08780 2.08390 2.11163 2.08712 2.65159 2.06740 2.67703 2.06778 2.66806 2.07561 2.66097 2.06990 2.68178 2.67186 2.06761 2.06715 2.89284 2.10015 2.09978 2.91843 2.09000 2.08981 2.67315 2.07034 2.67711 2.07016 2.07104 2.09082 2.08682 2.09071 2.06701 2.05181 1.96165 1.96953 1.95320 1.85748 1.95795 1.91770 1.93521 1.89077 1.90337 1.94807 1.97810 1.87807 1.85714 1.92763 1.87389 2.11361 2.12554 2.04390 2.14096 2.05815 2.08407 2.00606 2.18554 2.09140 1.90973 1.97809 1.91671 1.88224 1.88705 1.88766 1.92497 1.96632 1.91082 1.87567 1.89042 1.89377 2.09805 2.07227 2.11285 2.09467 2.12112 2.06718 2.09221 2.10714 2.08355 2.10262 2.06086 2.11970 2.01553 2.17917 2.08848 2.09848 2.11303 2.07168 2.09529 2.07260 2.11526 1.87083 1.91528 1.91529 1.93497 1.93465 1.89287 1.94920 1.89870 1.89789 1.92540 1.92522 1.86518 2.10069 2.08966 2.09283 2.09325 2.09509 2.09485 2.09349 2.09495 2.09475 1.94396 1.93325 1.94363 1.87931 1.88161 1.87928 2.88035 -1.28347 0.83688 -3.10729 0.01338 -3.13143 0.00547 3.13162 -1.04894 1.02939 -2.84618 1.34049 -0.72861 1.20820 -0.88831 -2.95741 3.05881 -1.12309 0.99011 -0.98695 1.11433 -3.05565 -0.92620 1.16958 -3.00468 3.12376 -1.06365 1.04528 -1.88816 0.27806 2.30648 2.26122 -1.85575 0.17267 0.17317 2.33938 -1.91539 -0.24904 2.90991 1.82511 -1.29912 -2.37759 0.78137 -3.05241 0.09398 0.07169 -3.06510 -3.13620 0.03130 0.00052 -3.11516 3.13136 -0.00953 -0.00560 3.13670 3.12002 -0.02720 -0.00186 3.13410 -3.11600 0.04788 0.00371 -3.11559 -0.00131 3.13757 -3.13714 0.00174 -0.00240 -3.13520 3.11758 -0.01521 0.00619 -3.13640 3.12223 -0.02036 0.00395 -3.13740 -3.13838 0.00346 3.13977 0.00083 0.00262 -3.13633 -3.13747 -0.00489 -0.00076 3.13182 3.14020 1.01088 -1.01446 1.05013 -1.07918 -3.10452 -1.05310 3.10077 1.07543 -1.05268 3.13934 1.04843 1.06120 -1.02997 -3.12088 3.11779 1.02662 -1.06429 -0.00788 3.13529 3.13472 -0.00530 0.00279 -3.14038 -3.13905 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.003024 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.073582e-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 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 5 9 7 16 19 6 10 11 6 7 25 26 27 8 14 15 12 13 28 29 30 31 32 33 17 34 18 35 21 36 22 37 17 18 38 39 20 40 41 24 42 43 23 44 23 45 46 47 48 49 1.4615 1.4133 1.2611 1.4076 1.4719 1.4802 1.4789 1.4812 1.556 1.5503 1.1092 1.1157 1.1046 1.5043 1.4239 1.422 1.4173 1.4118 1.1046 1.1181 1.1048 1.1027 1.1174 1.1044 1.4032 1.094 1.4166 1.0942 1.4119 1.0984 1.4081 1.0953 1.4191 1.4139 1.0941 1.0939 1.5308 1.1113 1.1112 1.5444 1.106 1.1059 1.4146 1.0956 1.4167 1.0955 1.0959 1.1064 1.1043 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 16 6 6 10 1 1 1 6 6 7 4 4 4 5 5 26 2 2 5 7 7 14 1 1 12 4 4 4 28 28 29 4 4 4 31 31 32 9 9 17 9 9 18 8 8 21 8 8 22 3 3 17 12 12 16 13 13 16 3 3 3 20 20 40 19 19 19 24 24 42 14 14 23 15 15 23 21 21 22 20 20 20 47 47 48 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 9 19 10 11 11 6 7 25 7 25 25 5 26 27 26 27 27 5 8 8 14 15 15 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 17 34 34 18 35 35 21 36 36 22 37 37 17 18 18 16 38 38 16 39 39 20 40 41 40 41 41 24 42 43 42 43 43 23 44 44 23 45 45 22 46 46 47 48 49 48 49 49 118.4249 117.5532 112.3954 112.8461 111.9042 106.4339 112.1741 109.8814 110.8766 108.3267 109.0586 111.6127 113.3447 107.6046 106.4171 110.4342 107.361 121.1006 121.7863 117.1054 122.6621 117.9271 119.4103 114.9374 125.2247 119.8272 109.4204 113.3369 109.8193 107.8398 108.122 108.1556 110.2919 112.6622 109.485 107.4611 108.321 108.5011 120.2103 118.7317 121.0572 120.0169 121.5361 118.435 119.8733 120.7279 119.3825 120.4702 118.0773 121.4525 115.4815 124.8559 119.6619 120.2326 121.0678 118.6994 120.0507 118.7505 121.1968 107.1915 109.7382 109.733 110.8662 110.8504 108.4534 111.6757 108.7889 108.7447 110.3173 110.305 106.8694 120.361 119.7294 119.9096 119.9341 120.041 120.0249 119.9492 120.031 120.0197 111.3796 110.7687 111.3611 107.6761 107.8082 107.6757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 5 5 19 19 16 16 16 10 10 10 11 11 11 6 6 6 11 11 11 6 6 6 10 10 10 1 1 1 7 7 7 25 25 25 1 1 6 6 25 25 2 2 5 5 7 7 15 15 7 7 14 14 1 1 13 13 1 1 12 12 9 9 34 34 9 9 35 35 8 8 36 36 8 8 37 37 3 3 18 18 3 3 17 17 3 3 3 40 40 40 41 41 41 19 19 19 42 42 42 43 43 43 14 14 44 44 15 15 45 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 5 5 5 9 9 16 16 19 19 19 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 23 6 7 25 12 13 17 18 20 40 41 5 26 27 5 26 27 28 29 30 28 29 30 31 32 33 31 32 33 4 26 27 4 26 27 4 26 27 2 8 2 8 2 8 14 15 14 15 21 36 21 36 22 37 22 37 17 34 17 34 18 35 18 35 16 38 16 38 16 39 16 39 23 44 23 44 23 45 23 45 12 38 12 38 13 39 13 39 24 42 43 24 42 43 24 42 43 47 48 49 47 48 49 47 48 49 22 46 22 46 21 46 21 165.0428 -73.5295 47.9605 -178.0275 0.7726 -179.4805 0.2246 179.4897 -60.0375 59.039 -163.0605 76.8006 -41.7486 69.2452 -50.8937 -169.4428 175.2519 -64.358 56.7209 -56.5565 63.8335 -175.0875 -53.0521 67.0182 -172.1516 178.9961 -60.9336 59.8966 -108.1898 15.9405 132.1554 129.5584 -106.3113 9.9036 9.9227 134.0531 -109.7321 -14.2917 166.7015 104.5513 -74.4555 -136.2522 44.741 -174.8515 5.4098 4.148 -175.5907 -179.7104 1.767 0.0245 -178.4981 179.4281 -0.5368 -0.3193 179.7157 178.7578 -1.5628 -0.1123 179.567 -178.5339 2.7438 0.212 -178.5103 -0.0725 179.773 -179.7443 0.1012 -0.1275 -179.6149 178.6341 -0.8533 0.3591 -179.6941 178.9016 -1.1515 0.2302 -179.7562 -179.8061 0.2075 179.8784 0.0292 0.1569 -179.6923 -179.7504 -0.2757 -0.0567 179.4179 179.9325 57.9345 -58.1149 60.1793 -61.8187 -177.8682 -60.3296 177.6724 61.623 -60.2912 179.8938 60.0915 60.8229 -58.9921 -178.7943 178.6591 58.8441 -60.9581 -0.4503 179.6364 179.6029 -0.3104 0.1546 -179.9321 -179.859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:24,10,11,20,23,21,22,14,15,17,18,12,13,19,6,8,16,9,5,7,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s7;s1;s4;s4;s9;s9;s8;s8;s3;s12s16;s13s16;s3;s19;s14;s15;s21s22;s20;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.718417 0.000000 5.511776 6.339941 0.000000 3.286310 4.650321 8.286412 0.000000 1.450266 2.409669 6.354562 2.459383 0.000000 2.334588 3.344842 7.723180 1.498183 1.541973 0.000000 2.457558 1.210999 6.591215 3.654447 1.539256 2.537879 0.000000 3.819627 2.363428 7.554424 4.028039 2.584348 3.273774 1.495439 0.000000 1.399276 3.142812 4.118581 4.393077 2.407410 3.638131 3.080035 4.362468 0.000000 4.622333 5.646246 9.772060 1.493185 3.753795 2.462352 4.676350 4.790449 5.825183 0.000000 3.374978 5.460100 7.957897 1.493797 3.128119 2.461107 4.594297 5.228373 4.301382 2.452979 0.000000 2.404600 2.955978 3.603286 5.582187 3.320426 4.598381 3.386212 4.677820 1.407938 6.951903 5.638259 0.000000 2.414354 4.412639 3.708075 4.672698 3.200665 4.344397 4.130829 5.199918 1.395631 6.157603 4.251187 2.456701 0.000000 4.385112 3.637333 8.236857 3.549126 2.961171 3.333768 2.547605 1.402437 4.998820 4.134748 4.836190 5.608814 5.554638 0.000000 4.925123 2.782197 8.072061 5.397183 3.861935 4.552320 2.480233 1.406039 5.316575 6.039070 6.622271 5.303220 6.242173 2.426201 0.000000 4.144793 5.178968 1.374883 6.936216 5.009780 6.354305 5.351846 6.394740 2.749752 8.417022 6.640321 2.412589 2.409012 7.058479 7.043052 0.000000 3.666866 4.155998 2.319384 6.759838 4.556150 5.901381 4.596295 5.737520 2.405543 8.182243 6.685588 1.385914 2.824772 6.633711 6.236854 1.415329 0.000000 3.686215 5.303704 2.466563 6.041426 4.481278 5.718371 5.180658 6.180121 2.409590 7.530243 5.575683 2.829969 1.400253 6.596435 7.061476 1.400363 2.464039 0.000000 6.432328 7.548238 1.462074 8.901610 7.227949 8.552961 7.641965 8.524565 5.058850 10.392441 8.411381 4.842182 4.280221 9.030344 9.132087 2.435028 3.679139 2.882096 0.000000 7.774189 8.627873 2.334646 10.368840 8.580240 9.945089 8.843984 9.695521 6.382474 11.861768 9.918865 5.937108 5.741819 10.284658 10.155701 3.645582 4.627347 4.358478 1.528497 0.000000 5.778110 4.787576 9.300250 4.668861 4.358186 4.628219 3.817997 2.424784 6.325905 4.971479 5.987617 6.862840 6.813995 1.397580 2.793686 8.201546 7.802266 7.766648 10.046529 11.244483 0.000000 6.198202 4.177741 9.154320 6.191135 5.014663 5.571038 3.775691 2.431295 6.579971 6.640032 7.503756 6.616023 7.384671 2.802875 1.396080 8.188035 7.468123 8.164668 10.137354 11.126043 2.423239 0.000000 6.556099 5.004742 9.719808 5.886752 5.213708 5.601774 4.297403 2.803237 7.012297 6.180598 7.231444 7.298249 7.633054 2.424805 2.418560 8.710765 8.171171 8.478705 10.561079 11.638027 1.398912 1.398783 0.000000 8.944803 9.976884 3.721184 11.315272 9.715959 11.044179 10.091795 10.885633 7.573989 12.798919 10.755081 7.294421 6.743778 11.349310 11.402774 4.917832 6.040516 5.345700 2.515197 1.523302 12.263529 12.312101 12.719090 0.000000 2.096855 3.192096 6.152625 2.477697 1.114448 2.228260 2.194561 2.789582 2.581779 3.872910 3.009444 3.655885 2.906990 2.782716 4.118397 4.849843 4.677173 4.127431 6.853338 8.250324 4.099073 5.101219 5.092718 9.277110 0.000000 2.253686 3.627056 7.746859 2.202362 2.168849 1.116737 3.147237 4.152404 3.646069 2.978746 2.628064 4.544251 4.430463 4.401849 5.328559 6.379352 5.869520 5.795563 8.612911 9.987823 5.703496 6.446119 6.604431 11.111317 3.003331 0.000000 3.163815 3.287800 8.487898 2.148108 2.194617 1.110954 2.525459 2.936787 4.443878 2.536433 3.394283 5.198927 5.290243 3.035042 4.055844 7.138570 6.539280 6.625079 9.400967 10.745827 4.189109 4.979996 5.034415 11.897905 2.930487 1.780353 0.000000 5.394697 6.581693 10.271694 2.123392 4.537643 3.412139 5.542446 5.543895 6.487168 1.102336 2.670912 7.703359 6.612672 4.683051 6.808087 8.945326 8.859209 7.938986 10.760712 12.257398 5.358067 7.288510 6.654680 13.091913 4.426875 3.937967 3.589379 0.000000 4.897843 5.998041 10.227298 2.196856 4.264268 2.784851 5.182037 5.474328 6.196814 1.099948 2.798573 7.278468 6.615515 5.006640 6.668633 8.858035 8.554197 8.009917 10.891730 12.355241 5.881661 7.348375 7.003532 13.322109 4.589643 2.901159 2.804854 1.782414 0.000000 5.005358 5.480603 10.156190 2.126940 3.915307 2.716769 4.493234 4.316455 6.206637 1.101885 3.404523 7.208605 6.670503 3.583459 5.432756 8.809615 8.466637 8.024798 10.852585 12.284831 4.232152 5.881473 5.364426 13.274262 4.078257 3.415145 2.352761 1.772341 1.786493 0.000000 2.665886 5.055201 6.883248 2.134809 2.753718 2.618515 4.292533 5.120984 3.366255 3.407410 1.103920 4.745520 3.185288 4.923879 6.494976 5.578151 5.700583 4.495143 7.327228 8.832590 6.172176 7.484937 7.346485 9.679869 2.563447 2.701123 3.701091 3.712109 3.767167 4.240124 0.000000 3.791185 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4.164469 2.747109 3.377208 2.192345 6.130016 4.841688 3.450383 1.094228 3.883385 4.202255 3.431847 3.919354 2.163400 4.950960 6.480275 4.986772 5.235373 5.570220 7.242990 2.235347 4.709773 4.713478 6.666602 6.771047 6.339192 3.979843 5.551268 5.477969 4.346700 0.000000 4.044690 4.066427 8.406998 2.543415 2.617469 2.686364 2.815722 2.198253 4.810076 3.329273 3.641546 6.171111 4.676516 1.098366 3.459094 7.101027 7.184132 5.959496 8.739983 10.265985 2.172899 3.933577 3.442074 10.943463 2.197980 3.800950 2.610424 3.737954 4.318101 3.105065 3.691578 4.586955 3.985745 6.566243 3.850403 0.000000 5.038664 2.480086 8.165526 6.027031 4.204153 4.986019 2.666899 2.165209 5.357090 6.822055 7.083242 6.516060 5.038192 3.438450 1.095338 7.041607 7.266961 5.986378 8.371290 9.785426 3.920520 2.189101 3.448512 10.368624 4.593658 5.592509 4.513484 7.631062 7.415272 6.323828 6.799577 7.699528 7.836184 7.003957 4.356554 4.350932 0.000000 4.565372 6.131366 2.569015 7.627536 5.877437 6.943655 6.459644 7.776798 3.444080 8.970042 7.004157 2.179567 3.919536 8.498562 8.534074 2.168475 1.094125 3.432294 4.037522 4.788740 9.794769 9.821584 10.395768 6.287347 6.043269 6.610047 7.800503 9.575700 9.051511 9.555858 6.052403 6.954330 7.766889 2.532190 5.013135 8.217566 8.230700 0.000000 4.667867 5.131908 2.793580 6.976766 4.986972 6.503263 5.056307 5.661895 3.431603 8.439867 6.788722 3.919073 2.166582 6.199221 6.166957 2.190396 3.449807 1.093888 2.597281 4.116559 7.111932 7.079317 7.510444 4.780959 4.576467 6.881911 7.133213 8.889465 9.034674 8.747040 5.759830 7.402078 7.314350 5.012780 2.463835 6.209173 6.105491 4.346053 0.000000 6.519791 7.375415 2.122862 8.839527 7.075579 8.513640 7.344942 8.000010 5.162851 10.313364 8.350399 5.107325 4.204117 8.439221 8.517460 2.754915 4.078760 2.850720 1.111333 2.188682 9.313376 9.378890 9.750768 2.809123 6.609595 8.776437 9.267755 10.654795 10.851904 10.761932 7.256985 8.861948 8.747328 6.117548 4.710980 8.336694 8.432036 4.513424 2.360351 0.000000 6.512210 6.763964 2.122667 9.196676 7.078965 8.598886 7.007002 7.689164 5.148553 10.664886 8.936815 5.094462 4.189663 8.396601 7.955502 2.747631 4.068842 2.839701 1.111161 2.188352 9.260833 8.858649 9.473020 2.810015 6.824652 8.826846 9.214722 11.160078 11.176730 10.979934 7.877251 9.423297 9.499523 6.102975 4.687536 8.495998 7.660749 4.504428 2.346195 1.803191 0.000000 8.158898 9.192515 2.627231 10.773305 9.011399 10.379332 9.353799 10.206997 6.761712 12.237716 10.114666 6.197925 6.165416 10.752591 10.714043 3.970435 4.854419 4.797579 2.158034 1.105970 11.717377 11.676543 12.150278 2.189614 8.695072 10.432789 11.201627 12.610402 12.627644 12.779261 9.015750 10.422256 10.549257 6.990827 6.904452 10.605315 10.489412 4.698157 4.643942 2.521730 3.091452 0.000000 8.152985 8.716446 2.628014 11.063542 9.013609 10.448067 9.094125 9.967780 6.751046 12.530669 10.596736 6.188244 6.155219 10.718471 10.278355 3.965858 4.847285 4.790607 2.157400 1.105887 11.674803 11.267627 11.930211 2.189395 8.856594 10.474666 11.158033 13.033417 12.903641 12.960149 9.514690 10.896763 11.171520 6.979333 6.887802 10.728109 9.888210 4.691427 4.635708 3.091307 2.519394 1.776516 0.000000 6.465388 5.841223 10.264901 4.748509 5.025140 5.042322 4.740023 3.446468 7.091386 5.002950 5.862828 8.495232 6.666120 2.174348 3.921070 9.069133 9.381764 7.772948 10.321258 11.825681 1.095575 3.443624 2.178704 12.244552 4.567084 6.142469 4.632906 5.097704 6.058748 4.419312 6.014022 6.841600 5.904715 8.981780 5.657343 2.494148 5.016068 10.453288 7.733921 9.830481 9.942984 12.265490 12.352984 0.000000 7.158320 4.903588 10.097596 7.256907 6.032203 6.584900 4.681486 3.449028 7.503273 7.790991 8.462510 8.780240 6.953379 3.930923 2.174250 9.052679 9.476684 7.822072 10.038177 11.438039 3.443992 1.095479 2.181756 11.758028 6.116602 7.410538 5.938018 8.392376 8.562160 7.073642 8.314802 9.243200 8.982409 9.337974 6.040112 5.029034 2.528119 10.495500 7.677287 9.936770 9.266485 12.192663 11.659400 4.348624 0.000000 7.703005 6.163794 11.006983 6.756856 6.331231 6.599080 5.435326 3.932077 8.183733 7.058981 7.972249 9.581576 7.600394 3.443924 3.438253 9.906643 10.356653 8.564731 10.901638 12.357779 2.180314 2.182085 1.095944 12.621808 6.098140 7.618249 5.978082 7.360519 8.003028 6.302365 7.996440 8.889839 8.200021 10.141893 6.549967 4.343337 4.357645 11.434655 8.372332 10.552420 10.287921 12.987633 12.775061 2.509332 2.513102 0.000000 9.127643 9.733779 4.156632 11.391935 9.632873 11.096306 9.766382 10.278714 7.761999 12.857243 10.902583 7.632521 6.756618 10.707043 10.607984 5.208123 6.468351 5.391441 2.819259 2.203422 11.412146 11.313717 11.699004 1.106411 9.129647 11.392873 11.807725 13.145920 13.439683 13.277099 9.814256 11.440711 11.217742 8.603363 7.148285 10.693668 10.476747 6.662667 4.716393 2.629164 3.185532 2.555830 3.116010 11.896414 11.724476 12.376661 0.000000 10.052418 10.574988 4.607268 12.622792 10.717317 12.190566 10.789409 11.428125 8.645518 14.100656 12.123994 8.289940 7.791602 12.008289 11.682406 5.892316 6.991698 6.377694 3.504892 2.194093 12.779469 12.468621 12.996567 1.104287 10.352155 12.371153 12.898544 14.470284 14.600427 14.525138 11.024251 12.558772 12.531385 9.170694 8.317504 12.033173 11.408207 6.949813 5.860708 3.820498 3.820140 2.533914 2.532750 13.347312 12.811205 13.710055 1.784812 0.000000 9.120535 9.280574 4.156026 11.666602 9.632984 11.159103 9.514292 10.037485 7.750908 13.136215 11.352273 7.623163 6.745328 10.670357 10.162666 5.203152 6.461709 5.383332 2.817374 2.203134 11.365901 10.886182 11.466534 1.106338 9.282579 11.429658 11.764110 13.552863 13.699111 13.450384 10.275616 11.875638 11.806714 8.592632 7.130018 10.814093 9.868654 6.656962 4.706170 3.181244 2.628180 3.115985 2.556150 11.984946 11.163010 12.149693 1.787972 1.784748 0.000000 0.3210169 0.1037840 0.0873075 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= 269 269 269 269 269 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 15179 LenP2D= 46007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 278 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.68685190473 -1055.83320164643 -0.146349741700 -1055.99195434688 -0.158752700451 -1054.47538343970 1.516570907178 -1055.88532902506 -1.409945585356 -1056.09247647250 -0.207147447449 -1056.09664313636 -0.004166663856 -1056.09769339897 -0.001050262611 -1056.09781518994 -0.000121790969 -1056.09794656641 -0.000131376473 -1056.09794364004 0.000002926374 -1056.09794745525 -0.000003815212 -1056.09794742511 0.000000030138 -1056.09794748969 -0.000000064576 -1056.09794749514 -0.000000005450 -1056.09794749518 -0.000000000036 -1056.09794749519 -0.000000000016 -1056.09794750 17 1.051834084743e+03 -6.412465065295e+03 2.329053405159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43795038e-01 -7.06391877e-01 1.43263834e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001108457 -0.006882850 -0.007553626 -0.016948159 0.040995955 -0.060375235 -0.009816935 0.005519697 0.000881124 0.010177954 -0.010035531 -0.015970737 -0.001549609 -0.002661630 -0.010078931 0.009823257 -0.001002858 0.013482983 0.016189751 -0.034798914 0.056695485 -0.003829473 0.000322355 -0.006696468 -0.000120450 0.002111805 -0.006344535 -0.003648305 0.005871506 0.013163098 -0.003178234 0.009763183 0.012864216 0.006187459 0.002065385 -0.006489453 0.000656511 -0.000903714 0.001386831 -0.003337757 -0.012954518 0.004830007 -0.000571901 0.009257242 -0.007089017 0.004648746 0.009871566 -0.008873259 -0.002157879 -0.001064012 0.002268277 -0.003362489 -0.001589150 0.004222974 0.000908142 0.013889757 -0.010318616 -0.001447235 0.000750917 0.000241664 0.002709775 -0.005988667 0.007093103 0.001343511 0.009121229 -0.003761115 0.007651236 0.002996519 0.008603633 -0.007985354 0.002947622 0.001890571 0.006931107 -0.001882690 -0.002812150 -0.001603414 0.001319258 0.003997739 -0.001218863 -0.003827526 0.004678220 -0.000439549 -0.002065070 0.001050882 -0.000343698 -0.004235819 -0.009101967 0.001434363 0.001735761 -0.000747926 0.001200519 0.000398961 -0.000262369 0.003401175 -0.004126714 -0.008381966 0.000010477 -0.002712908 0.001779038 -0.001348004 -0.002256041 0.001181486 0.001428759 -0.004787190 0.001331721 -0.000764106 -0.002148431 -0.000746939 -0.001056344 -0.001025012 -0.000822079 -0.002402064 0.002807537 -0.000773163 -0.004888529 -0.002258167 0.004102075 -0.004187072 -0.004459209 0.001989544 -0.002298728 -0.001811205 0.005807061 0.001459612 -0.003095964 0.001896046 0.001201893 -0.003422547 0.001404698 0.001480812 -0.002510074 0.003536155 0.001602536 0.004342828 -0.000299800 0.002802983 0.001539594 0.003011647 -0.001796266 -0.005917503 -0.001842761 -0.004039422 0.003132855 -0.000157699 0.002197719 -0.000337617 0.006109532 0.060375235 0.009790476 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.11845101441 -1056.11852455512 -0.000073540717 -1056.11844103900 0.000083516120 -1056.11843091600 0.000010122998 -1056.11844233104 -0.000011415033 -1056.11844263542 -0.000000304385 -1056.11844272140 -0.000000085976 -1056.11844273764 -0.000000016237 -1056.11844273790 -0.000000000268 -1056.11844273795 -0.000000000047 -1056.11844273793 0.000000000025 -1056.11844274 11 1.050809018699e+03 -6.369513093230e+03 2.307966909881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784723 -18.778204 -18.757767 -14.002654 -9.990636 -9.965357 -9.951897 -9.950945 -9.946169 -9.932630 -9.926677 -9.923697 -9.919742 -9.919265 -9.919232 -9.918353 -9.917120 -9.913247 -9.902113 -9.901186 -9.897085 -9.896637 -9.895498 -9.888901 -0.969433 -0.954062 -0.946389 -0.846063 -0.789988 -0.768593 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57.377764 57.394261 57.396928 57.398284 57.380975 57.383630 80.072244 105.842509 105.842109 105.838207 1.050809018699D+03 PT19717.200S Fri Nov 3 20:52:14 2017 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.301077 -0.175441 -0.256352 -0.107768 -0.124367 -0.435632 0.073700 0.283929 0.301693 -0.637113 -0.644198 -0.305351 -0.383376 -0.357467 -0.359583 0.360095 -0.388161 -0.355404 -0.271615 -0.387534 -0.268779 -0.237957 -0.229190 -0.693979 0.252271 0.259619 0.228571 0.222513 0.205978 0.232997 0.260154 0.206562 0.227554 0.287140 0.232388 0.294524 0.275669 0.256655 0.249515 0.205312 0.204073 0.219545 0.219170 0.235602 0.236546 0.235949 0.212528 0.227864 0.212228 0.00000 -9.96536 -9.95190 -9.95095 -9.94617 -9.93263 -9.92668 -9.92370 -9.91974 -9.91926 -9.91923 -9.91835 -9.91712 -9.91325 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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 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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 1.13233 0.85933 0.94238 0.92138 0.98378 1.28513 1.16151 0.19867 0.45216 0.35322 1.13255 0.85910 0.97903 0.86623 1.06229 1.18458 1.11337 0.35837 0.31672 0.30503 1.13233 0.85935 0.94366 0.91004 1.05092 1.25373 1.12517 0.27342 0.41338 0.30978 1.15941 0.83094 0.83284 0.72847 0.90055 0.92465 1.18146 0.04377 0.11095 0.39911 1.17440 0.81387 0.73839 0.61644 0.80761 0.91051 0.84514 0.03391 0.08783 0.08778 1.17433 0.81409 0.72975 0.67491 0.91373 0.82209 0.89601 0.14084 0.07390 0.19386 1.17463 0.81368 0.78704 0.40120 0.74670 0.88007 0.83349 0.14514 0.07640 0.09231 1.17437 0.81386 0.75140 0.47307 0.81768 0.92019 0.86578 0.13584 -0.20018 -0.02863 1.17442 0.81404 0.77372 0.29477 0.77173 0.83733 0.93268 -0.06224 0.15301 -0.08335 1.17430 0.81433 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0.335603 -0.354131 -0.370006 -0.250044 -0.395079 -0.265228 -0.233292 -0.226108 -0.679497 0.235633 0.248267 0.234311 0.222496 0.199337 0.227887 0.257870 0.199338 0.220665 0.251036 0.239228 0.295707 0.279146 0.250135 0.243966 0.196329 0.199007 0.217272 0.218680 0.232645 0.234080 0.233445 0.208918 0.226341 0.209977 0.00000 6.41858950e-01 -5.95230794e-01 1.65239128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6314 -1.5129 4.2000 4.7529 -124.9572 -133.2816 -138.9999 -8.9153 0.5916 8.2751 7.4557 -0.8687 -6.5870 -8.9153 0.5916 8.2751 77.7674 58.1329 -81.0615 70.9324 50.5726 38.2657 57.7279 18.0559 -16.8605 8.0470 -11351.8407 -2833.0403 -1916.5827 658.9980 -678.9302 861.7624 -451.9961 -401.9003 -442.2744 -2330.2226 -2152.1638 -825.7482 -48.0152 -149.3275 356.7363 0 -1056.1184427 3.885E-9 1.467E-5 5.5431017,-0.6458645,-4.8972373,-6.6282997,0.4398098,6.1523694 C01 [X(C20H25N1O3)] 0.6418589 -0.5952308 1.6523913 @ 0.000004216 -0.000023586 0.000027602 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AuxInfo=1/0/N:24,10,11,20,23,21,22,14,15,17,18,12,13,19,6,8,16,9,5,7,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s7;s1;s4;s4;s9;s9;s8;s8;s3;s12s16;s13s16;s3;s19;s14;s15;s21s22;s20;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000201589 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:24,10,11,20,23,21,22,14,15,17,18,12,13,19,6,8,16,9,5,7,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s7;s1;s4;s4;s9;s9;s8;s8;s3;s12s16;s13s16;s3;s19;s14;s15;s21s22;s20;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31744.inp" -scrdir="/scratch/" chk=000201589-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201589 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 0.000045 0.088678 0.024642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.503437e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1954.6187046316 290 676 290 88 88 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 49 49 49 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 0 302.2188999999998 AuxInfo=1/0/N:24,10,11,20,23,21,22,14,15,17,18,12,13,19,6,8,16,9,5,7,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s7;s1;s4;s4;s9;s9;s8;s8;s3;s12s16;s13s16;s3;s19;s14;s15;s21s22;s20;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.783139 0.000000 5.640764 6.646566 0.000000 3.374397 4.726425 8.501907 0.000000 1.461464 2.452259 6.561912 2.511735 0.000000 2.417385 3.415452 7.936960 1.480189 1.556013 0.000000 2.499888 1.261132 6.873778 3.684118 1.550272 2.558077 0.000000 3.862775 2.419100 7.867710 4.023347 2.606034 3.263200 1.504309 0.000000 1.413270 3.231704 4.235211 4.518162 2.469724 3.739503 3.160467 4.449375 0.000000 4.684740 5.751411 9.962383 1.478858 3.820210 2.458856 4.755902 4.879023 5.923551 0.000000 3.401484 5.485353 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1.413868 2.449256 0.000000 6.549441 7.238388 1.471932 9.192147 7.237822 8.700010 7.397298 8.167754 5.145589 10.670486 8.755554 4.908215 4.316197 8.776643 8.597305 2.462676 3.737959 2.900153 0.000000 7.951802 8.662234 2.417004 10.650255 8.722819 10.163274 8.889533 9.680709 6.538905 12.126796 10.135761 6.106161 5.813962 10.305354 10.063490 3.738881 4.797898 4.404290 1.530803 0.000000 5.827689 4.872307 9.623865 4.616672 4.397220 4.588798 3.852454 2.454322 6.426935 5.049397 5.795195 7.837161 5.999136 1.411868 2.825507 8.415809 8.721108 7.124096 9.708184 11.220113 0.000000 6.268355 4.250269 9.525451 6.187751 5.061429 5.582690 3.812427 2.456775 6.686528 6.752488 7.387895 8.013430 6.181785 2.835445 1.408121 8.407551 8.780204 7.156175 9.541494 10.993384 2.451267 0.000000 6.622080 5.091587 10.077418 5.859471 5.262980 5.591702 4.339485 2.836137 7.122133 6.281920 7.073504 8.515103 6.597123 2.452191 2.445517 8.933863 9.323568 7.620475 10.061575 11.541042 1.414551 1.416653 0.000000 9.075520 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8.598886 7.007002 7.689164 5.148554 10.664886 8.936816 5.094462 4.189663 8.396602 7.955503 2.747631 4.068842 2.839702 1.111162 2.188352 9.260833 8.858650 9.473021 2.810016 6.824652 8.826846 9.214722 11.160078 11.176730 10.979934 7.877251 9.423297 9.499524 6.102975 4.687537 8.495998 7.660748 4.504429 2.346196 1.803191 0.000000 8.158897 9.192514 2.627231 10.773305 9.011399 10.379331 9.353798 10.206996 6.761712 12.237716 10.114666 6.197925 6.165415 10.752591 10.714043 3.970435 4.854418 4.797579 2.158034 1.105969 11.717377 11.676542 12.150278 2.189614 8.695071 10.432788 11.201626 12.610401 12.627644 12.779260 9.015750 10.422255 10.549257 6.990827 6.904452 10.605314 10.489411 4.698157 4.643941 2.521730 3.091452 0.000000 8.152985 8.716446 2.628014 11.063541 9.013609 10.448066 9.094124 9.967780 6.751045 12.530668 10.596736 6.188243 6.155218 10.718471 10.278355 3.965858 4.847284 4.790607 2.157400 1.105887 11.674802 11.267626 11.930211 2.189395 8.856593 10.474665 11.158032 13.033416 12.903641 12.960149 9.514689 10.896762 11.171520 6.979333 6.887802 10.728109 9.888209 4.691428 4.635708 3.091306 2.519393 1.776516 0.000000 6.465389 5.841224 10.264900 4.748509 5.025140 5.042322 4.740023 3.446468 7.091387 5.002950 5.862828 8.495232 6.666120 2.174348 3.921070 9.069133 9.381765 7.772948 10.321258 11.825682 1.095575 3.443624 2.178703 12.244552 4.567084 6.142469 4.632906 5.097704 6.058748 4.419312 6.014022 6.841600 5.904715 8.981779 5.657343 2.494149 5.016068 10.453287 7.733920 9.830481 9.942985 12.265489 12.352984 0.000000 7.158321 4.903589 10.097596 7.256907 6.032203 6.584901 4.681486 3.449029 7.503274 7.790992 8.462511 8.780241 6.953380 3.930923 2.174250 9.052679 9.476685 7.822072 10.038177 11.438039 3.443992 1.095480 2.181756 11.758028 6.116603 7.410538 5.938018 8.392376 8.562160 7.073643 8.314802 9.243200 8.982410 9.337974 6.040112 5.029035 2.528120 10.495500 7.677287 9.936770 9.266485 12.192662 11.659400 4.348624 0.000000 7.703005 6.163794 11.006983 6.756856 6.331231 6.599080 5.435326 3.932077 8.183734 7.058981 7.972249 9.581576 7.600395 3.443924 3.438252 9.906643 10.356653 8.564731 10.901639 12.357779 2.180314 2.182084 1.095943 12.621808 6.098141 7.618249 5.978082 7.360518 8.003028 6.302366 7.996440 8.889839 8.200021 10.141892 6.549967 4.343338 4.357646 11.434655 8.372331 10.552420 10.287922 12.987632 12.775061 2.509332 2.513102 0.000000 9.127643 9.733779 4.156632 11.391935 9.632873 11.096306 9.766382 10.278713 7.761999 12.857243 10.902583 7.632521 6.756618 10.707043 10.607984 5.208123 6.468351 5.391442 2.819259 2.203422 11.412146 11.313717 11.699004 1.106411 9.129647 11.392872 11.807724 13.145919 13.439684 13.277098 9.814256 11.440710 11.217742 8.603363 7.148285 10.693668 10.476746 6.662668 4.716393 2.629164 3.185532 2.555830 3.116011 11.896414 11.724476 12.376661 0.000000 10.052419 10.574988 4.607269 12.622792 10.717318 12.190566 10.789409 11.428125 8.645517 14.100656 12.123994 8.289939 7.791602 12.008290 11.682406 5.892315 6.991698 6.377695 3.504892 2.194093 12.779469 12.468621 12.996568 1.104287 10.352155 12.371153 12.898543 14.470284 14.600428 14.525138 11.024251 12.558772 12.531385 9.170694 8.317505 12.033173 11.408207 6.949814 5.860708 3.820498 3.820140 2.533914 2.532751 13.347312 12.811205 13.710056 1.784813 0.000000 9.120535 9.280574 4.156026 11.666602 9.632984 11.159102 9.514291 10.037484 7.750908 13.136215 11.352273 7.623163 6.745328 10.670357 10.162666 5.203152 6.461708 5.383332 2.817374 2.203134 11.365901 10.886182 11.466534 1.106338 9.282578 11.429657 11.764109 13.552862 13.699111 13.450384 10.275615 11.875637 11.806714 8.592631 7.130018 10.814093 9.868654 6.656963 4.706170 3.181243 2.628180 3.115985 2.556150 11.984946 11.163010 12.149693 1.787972 1.784749 0.000000 C20H25NO3 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 0 302.2188999999998 AuxInfo=1/0/N:24,10,11,20,23,21,22,14,15,17,18,12,13,19,6,8,16,9,5,7,4,2,3,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,20.3,22.1/rA:49OO1ONCCC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s2s5;s7;s1;s4;s4;s9;s9;s8;s8;s3;s12s16;s13s16;s3;s19;s14;s15;s21s22;s20;s5;s6;s6;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s17;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3210169 0.1037840 0.0873075 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= 18915 NPrTT= 95845 LenC2= 15179 LenP2D= 46007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1055.71987942760 -1055.85660460158 -0.136725173982 -1055.96770699136 -0.111102389781 -1055.02714247937 0.940564511984 -1056.02080947715 -0.993666997776 -1056.11505740871 -0.094247931554 -1056.11733292992 -0.002275521216 -1056.11828622846 -0.000953298534 -1056.11835734382 -0.000071115366 -1056.11836067795 -0.000003334126 -1056.11844043644 -0.000079758489 -1056.11844618691 -0.000005750472 -1056.11844265822 0.000003528688 -1056.11844666765 -0.000004009426 -1056.11844684112 -0.000000173475 -1056.11844684292 -0.000000001800 -1056.11844684301 -0.000000000092 -1056.11844684305 -0.000000000037 -1056.11844684 18 1.050808972433e+03 -6.369512832449e+03 2.307966708542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 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= 670000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.33D+02 1.14D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.55D+02 2.09D+00. 147 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 5.28D-01 7.69D-02. 147 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.73D-04 1.17D-03. 89 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.74D-08 1.55D-05. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.11D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.91D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 685 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.278 -11.101 246.396 22.416 -11.736 182.632 449.220 -33.121 433.568 71.997 -41.448 369.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7388.500S Fri Nov 3 21:23:20 2017 -18.78472 -18.77820 -18.75779 -14.00266 -9.99065 -9.96536 -9.95188 -9.95094 -9.94617 -9.93263 -9.92668 -9.92370 -9.91974 -9.91926 -9.91923 -9.91836 -9.91712 -9.91324 -9.90211 -9.90119 -9.89708 -9.89664 -9.89550 -9.88890 -0.96944 -0.95406 -0.94640 -0.84606 -0.79000 -0.76859 -0.72190 -0.71235 -0.69189 -0.68668 -0.67429 -0.65476 -0.64268 -0.61692 -0.61134 -0.57616 -0.55868 -0.55456 -0.53494 -0.53047 -0.52074 -0.50119 -0.48017 -0.47451 -0.46127 -0.43957 -0.43263 -0.42976 -0.41873 -0.41631 -0.41013 -0.40215 -0.39639 -0.39366 -0.38423 -0.38011 -0.37493 -0.36926 -0.36697 -0.36433 -0.35836 -0.35133 -0.34724 -0.34099 -0.33445 -0.32822 -0.32612 -0.32418 -0.32119 -0.31775 -0.31257 -0.30982 -0.30312 -0.29968 -0.28555 -0.27898 -0.26879 -0.24183 -0.23925 -0.23863 -0.21982 -0.20603 -0.17524 -0.16671 -0.09989 -0.05043 -0.03203 -0.01325 -0.00787 0.05187 0.05998 0.06322 0.07999 0.09005 0.09471 0.09599 0.10153 0.10261 0.10795 0.11431 0.11826 0.12052 0.12255 0.12788 0.12868 0.13269 0.14387 0.14883 0.15398 0.15608 0.15714 0.15763 0.16191 0.16495 0.16761 0.17525 0.17922 0.18189 0.18575 0.18745 0.18920 0.20240 0.20462 0.20795 0.21967 0.22099 0.22293 0.22370 0.22708 0.22986 0.24726 0.25230 0.26138 0.26612 0.27188 0.27347 0.27467 0.27692 0.28048 0.28527 0.28876 0.29637 0.29747 0.30856 0.31201 0.31369 0.32027 0.32925 0.33047 0.33189 0.33368 0.34099 0.34477 0.35120 0.35411 0.36206 0.36301 0.36691 0.37046 0.37648 0.38339 0.38618 0.39168 0.39571 0.39961 0.40356 0.40989 0.41035 0.41694 0.41834 0.42438 0.42873 0.43779 0.44084 0.44544 0.45137 0.45718 0.46355 0.47611 0.47876 0.48434 0.50094 0.51675 0.52118 0.52684 0.54921 0.55578 0.55851 0.58600 0.59131 0.59966 0.60684 0.61524 0.63286 0.63772 0.64741 0.66009 0.66177 0.67068 0.70251 0.71621 0.72686 0.73923 0.74896 0.79781 0.81270 0.82961 0.83734 0.84977 0.85954 0.86114 0.88357 0.89448 0.90858 0.91850 0.92296 0.93251 0.94317 0.94396 0.94685 0.95780 0.97931 0.98219 0.98977 0.99689 1.00960 1.02670 1.04157 1.04917 1.05497 1.05862 1.07254 1.07980 1.08360 1.09063 1.10647 1.11173 1.11393 1.11817 1.13506 1.13639 1.14797 1.16087 1.18748 1.19444 1.20775 1.21394 1.23678 1.26274 1.27269 1.31289 1.32621 1.35785 1.37854 1.39216 1.41747 1.49023 1.50271 1.54505 1.71462 1.79886 1.87710 22.28619 22.32422 22.48937 22.49828 22.52816 22.54097 22.54529 22.57298 22.58379 22.59425 22.59539 22.60490 22.63477 22.64787 22.65619 22.67056 22.68761 22.72747 22.76876 22.78988 31.51188 41.55672 41.57388 41.60706 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.289931 -0.177201 -0.271806 -0.112135 -0.115873 -0.433479 0.049267 0.276439 0.394129 -0.616163 -0.619537 -0.386507 -0.334141 -0.353853 -0.353159 0.335765 -0.354098 -0.370154 -0.250022 -0.395059 -0.265291 -0.233339 -0.226071 -0.679411 0.235629 0.248272 0.234307 0.222483 0.199338 0.227891 0.257888 0.199338 0.220691 0.251062 0.239222 0.295723 0.279103 0.250113 0.243991 0.196325 0.198982 0.217249 0.218667 0.232668 0.234109 0.233421 0.208889 0.226322 0.209949 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N C C C C C C C C C C C C C C C C C C C C -0.289931 -0.177201 -0.271806 -0.112135 0.119756 0.049100 0.049267 0.276439 0.394129 0.033549 0.058380 -0.135445 -0.094919 -0.058131 -0.074055 0.335765 -0.103986 -0.126163 0.145286 0.040858 -0.032623 0.000770 0.007350 -0.034252 0.00000 -8.91624797e-01 5.51538943e-01 -1.54846464e+00 2.94277569e+02 -1.11008502e+01 2.46395705e+02 2.24164001e+01 -1.17360800e+01 1.82631909e+02 -5.2951 -0.0002 0.0008 0.0011 1.2835 5.1803 16.3265 23.5273 28.4666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3058 23.5001 28.4228 38.3509 51.7198 57.4017 65.5589 76.7487 77.5624 106.8029 122.2523 141.3354 146.6812 167.2111 193.4660 211.7027 216.2249 220.8474 225.3380 241.9473 264.6615 293.2672 309.1311 328.1923 342.4228 367.8862 399.0778 404.4042 416.6907 419.4197 445.6740 464.0541 481.5585 513.9768 517.4613 572.6988 612.7299 629.0356 667.3863 678.5473 707.4730 710.7498 738.6152 767.3385 782.0273 787.9267 792.6064 811.1726 828.2149 857.7989 873.5855 894.0446 901.9963 910.8104 939.2772 946.9695 954.0912 965.6499 986.4255 987.2184 996.6798 1004.9989 1013.8781 1025.9256 1029.3400 1038.2156 1051.1941 1054.3845 1064.5553 1087.5818 1091.3935 1113.0069 1135.5739 1139.3711 1141.1678 1172.6874 1175.9158 1177.7467 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