Gaussian 09 GINC-KIMIK2103 CBGUSER 000010528 EM64L-G09RevD.01 17-Apr-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 286.2194999999998 0 1 AuxInfo=1/0/N:9,12,13,6,23,17,21,22,14,15,19,20,10,11,16,5,18,7,8,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:48OO1NCCCC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s4;s6;s7;s7;s3;s3;s10;s11;s1;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11376.inp" -scrdir="/scratch/" chk=000010528.chk nprocshared=8 mem=21GB #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 000010528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 8 16 8 5 12 13 5 6 7 8 24 25 9 26 27 10 11 28 29 30 14 31 15 32 33 34 35 36 37 38 17 39 17 40 18 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.3684 1.4309 1.2252 1.4619 1.4626 1.4627 1.5628 1.5653 1.5474 1.5466 1.0996 1.0979 1.5277 1.0972 1.0983 1.3678 1.3679 1.0937 1.0935 1.095 1.3949 1.0846 1.3948 1.0805 1.0959 1.0959 1.0962 1.1004 1.0926 1.0879 1.3947 1.0861 1.3949 1.0863 1.5005 1.0972 1.0971 1.0861 1.3905 1.3905 1.3948 1.0865 1.3949 1.0866 1.3947 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 5 5 5 6 6 7 3 3 3 4 4 24 4 4 4 9 9 26 4 4 10 1 1 2 6 6 6 28 28 29 7 7 14 7 7 15 3 3 3 33 33 34 3 3 3 36 36 37 10 10 17 11 11 17 1 1 1 18 18 41 14 14 15 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 12 13 13 6 7 8 7 8 8 4 24 25 24 25 25 9 26 27 26 27 27 10 11 11 2 4 4 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 17 40 40 18 41 42 41 42 42 15 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 115.6334 110.4777 110.4704 110.4386 110.4984 108.8675 108.5199 113.6143 106.7991 108.3946 113.5324 108.245 106.1562 111.486 109.1396 108.0139 115.6007 110.7924 109.6403 108.2431 107.0411 104.9264 117.9717 117.9798 124.0485 125.0338 110.4131 124.5526 111.667 111.5247 109.7755 108.5841 107.6316 107.4918 117.9815 122.8093 119.2085 117.9719 127.1305 114.8976 110.6928 110.7217 112.2005 106.2688 108.3873 108.3501 108.6723 114.2216 112.8766 104.1481 101.0718 114.3994 119.992 120.0127 119.9953 120.0002 120.0953 119.9045 109.0503 109.6321 109.963 110.1423 110.2396 107.8009 120.006 119.9987 119.9953 119.678 119.6831 120.6388 119.679 120.9221 119.3987 119.6768 120.9296 119.3934 120.002 120.0015 119.9965 119.9936 120.0104 119.9959 120.0097 120.0007 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 16 16 8 8 8 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 26 26 26 27 27 27 4 4 11 11 4 4 10 10 7 7 31 31 7 7 32 32 10 10 39 39 11 11 40 40 1 1 41 41 42 42 16 16 20 20 16 16 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 16 16 16 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 4 18 41 42 4 24 25 4 24 25 33 34 35 33 34 35 36 37 38 36 37 38 3 24 25 3 24 25 3 24 25 9 26 27 9 26 27 9 26 27 10 11 10 11 10 11 1 2 1 2 1 2 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 17 39 17 39 17 40 17 40 15 43 15 43 14 43 14 43 19 20 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 0.0063 179.7714 179.9944 -59.3438 59.0091 174.7947 -60.8582 54.8956 -62.7061 61.641 177.3947 -176.273 -58.6876 62.5061 61.2092 178.7946 -60.0117 -161.4286 -45.6467 87.3112 -38.9065 76.8754 -150.1667 -53.163 -175.7379 65.0267 -178.5925 58.8327 -60.4028 63.6217 -58.9532 -178.1886 -64.334 59.2559 174.6 58.3656 -178.0445 -62.7004 177.8206 -58.5895 56.7545 -177.8569 2.1179 58.5501 -121.4751 -59.9918 119.9829 58.315 -121.9186 177.452 -2.7815 -59.7715 119.995 -58.3076 63.3826 -177.5947 176.7754 -61.5345 57.4883 64.1504 -174.1595 -55.1367 179.9923 0.2892 0.0192 -179.6839 -179.9832 -0.0226 -0.0101 179.9505 -0.0185 -179.9224 179.6957 -0.2083 0.0003 179.9818 -179.9651 0.0164 0.0097 -179.9645 179.9136 -0.0606 -0.0004 179.9738 -179.9819 -0.0077 -89.9733 89.9957 149.6783 -30.3527 30.8429 -149.1881 179.9888 0.1338 0.0201 -179.8349 -179.9863 -0.1547 -0.0176 179.8139 -0.0097 -179.9602 179.8475 -0.103 0.0047 179.9488 -179.8294 0.1146 -0.003 -179.9714 179.9475 -0.0208 0.0055 179.9738 -179.9386 0.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15810 LenP2D= 49329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.65D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00214 0.00340 0.00371 0.00461 0.00579 0.00729 0.00852 0.00992 0.01353 0.01657 0.01829 0.02057 0.02133 0.02151 0.02155 0.02156 0.02158 0.02160 0.02165 0.02176 0.02203 0.02229 0.02263 0.02299 0.02345 0.02393 0.02417 0.02500 0.03392 0.03836 0.04459 0.04785 0.04989 0.05431 0.05575 0.05657 0.05867 0.06345 0.06847 0.06966 0.07102 0.07411 0.07481 0.07698 0.08491 0.08975 0.09700 0.11606 0.12432 0.13325 0.13590 0.14941 0.15463 0.15509 0.15809 0.15896 0.15914 0.15965 0.15978 0.15993 0.16000 0.16004 0.16007 0.16015 0.16027 0.16048 0.16110 0.16130 0.16347 0.16364 0.16860 0.18194 0.18999 0.20211 0.21810 0.21884 0.21984 0.22001 0.22496 0.23142 0.23473 0.23800 0.24014 0.24940 0.26116 0.26754 0.28110 0.28409 0.29491 0.30568 0.30903 0.31605 0.33150 0.33540 0.33631 0.33696 0.33955 0.34000 0.34009 0.34116 0.34130 0.34186 0.34222 0.34339 0.34395 0.34659 0.34710 0.35084 0.35178 0.35239 0.35252 0.35260 0.35270 0.35272 0.35295 0.35388 0.35577 0.35927 0.36920 0.37400 0.38426 0.41055 0.42487 0.42559 0.42702 0.44021 0.45835 0.46146 0.46399 0.46481 0.47053 0.47510 0.47943 0.50473 0.50932 0.56736 0.90199 RFO step: Lambda=-6.44514830D-08. 1 2 0.00123695 0.00000071 0.00000041 0.00000004 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 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 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 D114 D115 D116 2.63785 2.85173 2.37184 2.79536 2.79214 2.79217 2.95596 2.95216 2.94615 2.92826 2.10984 2.08897 2.91252 2.08663 2.08640 2.68653 2.67926 2.08898 2.08708 2.08880 2.66585 2.07123 2.67227 2.06656 2.08800 2.08856 2.11659 2.08755 2.11158 2.08430 2.67228 2.07108 2.66835 2.07141 2.85850 2.08119 2.08519 2.07065 2.68193 2.67999 2.66885 2.07084 2.66979 2.07332 2.67388 2.07064 2.67314 2.07073 2.07103 2.03421 1.94499 2.00209 1.95215 1.92867 1.93866 1.94791 1.93371 1.89526 1.81659 2.00406 1.95411 1.85617 1.89856 1.86715 1.87731 1.98670 1.88254 1.90071 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0.00030 -0.00040 -0.00035 -0.00044 -0.00021 -0.00016 -0.00025 -0.00038 -0.00033 -0.00041 0.00055 0.00065 0.00066 0.00050 0.00059 0.00060 0.00049 0.00059 0.00060 0.00137 0.00160 0.00144 0.00167 0.00150 0.00173 0.00049 0.00054 0.00053 0.00058 0.00035 0.00040 0.00075 0.00072 0.00074 0.00067 0.00064 0.00066 0.00065 0.00062 0.00063 0.00017 0.00014 -0.00005 -0.00007 -0.00017 -0.00012 0.00005 0.00010 0.00004 -0.00001 0.00006 0.00001 -0.00005 -0.00001 -0.00009 -0.00006 -0.00003 0.00000 0.00002 0.00004 0.00003 0.00001 -0.00001 -0.00003 0.00032 0.00047 0.00041 0.00056 0.00032 0.00046 0.00010 -0.00018 -0.00004 -0.00033 -0.00008 -0.00008 0.00007 0.00007 -0.00002 -0.00010 0.00027 0.00019 -0.00002 -0.00007 -0.00003 -0.00007 0.00006 0.00003 0.00014 0.00011 -0.00004 -0.00001 0.00000 0.00004 0.00000 0.00033 0.00007 0.00001 0.00005 -0.00006 0.00005 -0.00002 -0.00006 -0.00007 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00006 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00021 0.00007 -0.00003 0.00013 0.00003 0.00006 0.00004 -0.00018 -0.00004 0.00009 -0.00011 -0.00006 -0.00002 0.00014 0.00005 0.00000 -0.00002 0.00003 -0.00004 0.00003 -0.00002 0.00003 -0.00010 0.00001 0.00008 -0.00004 0.00009 -0.00005 0.00003 -0.00005 0.00005 -0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00010 -0.00006 -0.00005 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00004 0.00000 -0.00004 0.00016 -0.00006 0.00002 -0.00003 0.00001 0.00009 -0.00008 -0.00001 -0.00001 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00065 0.00068 -0.00023 -0.00033 -0.00041 -0.00103 -0.00098 -0.00102 -0.00081 -0.00076 -0.00080 0.00002 -0.00001 0.00001 -0.00011 -0.00015 -0.00013 -0.00013 -0.00023 -0.00012 0.00007 -0.00004 0.00007 -0.00038 -0.00033 -0.00043 -0.00020 -0.00015 -0.00026 -0.00038 -0.00033 -0.00043 0.00056 0.00061 0.00063 0.00053 0.00057 0.00060 0.00051 0.00056 0.00059 0.00120 0.00144 0.00126 0.00149 0.00134 0.00157 0.00048 0.00051 0.00051 0.00054 0.00033 0.00036 0.00074 0.00072 0.00071 0.00069 0.00067 0.00066 0.00066 0.00063 0.00063 0.00021 0.00017 -0.00001 -0.00005 -0.00022 -0.00018 0.00001 0.00005 0.00003 -0.00002 0.00007 0.00002 -0.00004 -0.00001 -0.00008 -0.00004 -0.00006 -0.00003 -0.00001 0.00003 0.00006 0.00003 0.00003 0.00000 -0.00021 0.00009 -0.00010 0.00019 -0.00012 0.00017 0.00020 -0.00006 -0.00009 -0.00035 -0.00022 -0.00024 0.00007 0.00005 0.00001 -0.00007 0.00028 0.00019 0.00002 -0.00005 0.00004 -0.00003 0.00008 0.00004 0.00016 0.00012 -0.00009 -0.00005 -0.00003 0.00001 2.63785 2.85206 2.37191 2.79537 2.79219 2.79211 2.95602 2.95214 2.94609 2.92820 2.10982 2.08895 2.91252 2.08661 2.08640 2.68647 2.67924 2.08899 2.08707 2.08880 2.66583 2.07123 2.67228 2.06657 2.08800 2.08856 2.11657 2.08754 2.11157 2.08436 2.67227 2.07108 2.66835 2.07141 2.85843 2.08119 2.08517 2.07064 2.68193 2.67998 2.66882 2.07080 2.66978 2.07332 2.67388 2.07064 2.67311 2.07072 2.07103 2.03400 1.94506 2.00206 1.95228 1.92870 1.93872 1.94795 1.93353 1.89522 1.81668 2.00395 1.95405 1.85616 1.89871 1.86720 1.87731 1.98668 1.88257 1.90066 1.90247 1.92393 1.86310 2.07193 2.15129 2.05994 2.14214 1.94711 2.19186 1.95207 1.93808 1.91966 1.89613 1.88127 1.87405 2.11485 2.08775 2.08055 2.11031 2.10520 2.06765 1.91123 1.91800 1.98197 1.88471 1.88107 1.88412 1.90411 1.97852 1.93258 1.89195 1.87338 1.88001 2.09862 2.08826 2.09631 2.10282 2.08604 2.09432 1.94985 1.78972 1.87894 1.95427 1.95087 1.93272 2.07969 2.10180 2.10169 2.10274 2.10123 2.07921 2.10037 2.07886 2.10389 2.10463 2.08577 2.09278 2.09771 2.09141 2.09406 2.09362 2.09428 2.09527 2.09082 2.09674 2.09562 -0.02366 3.05233 1.59332 -2.59409 -0.55488 2.80583 -1.30122 0.74457 -1.23649 0.93964 2.98544 -3.05086 -0.98334 1.12889 0.96515 3.03267 -1.13829 -3.12708 -1.01712 1.09806 -0.88985 1.22011 -2.94789 -0.78427 -2.98922 1.27074 -2.93765 1.14059 -0.88263 1.32660 -0.87834 -2.90157 -1.06843 1.04493 3.06060 1.08794 -3.08188 -1.06621 3.07279 -1.09703 0.91865 3.10513 -0.04380 0.95452 -2.19440 -1.07942 2.05484 0.79083 -2.41862 2.92111 -0.28835 -1.30157 1.77216 -0.98005 1.14135 -3.06990 -3.08227 -0.96087 1.11106 1.16139 -3.00039 -0.92846 -3.13332 0.01703 0.01522 -3.11762 3.13173 -0.01700 -0.01714 3.11731 -0.00355 3.13959 3.12933 -0.01072 0.00749 -3.13663 -3.12711 0.01195 -0.00652 3.13947 3.13352 -0.00367 0.00458 -3.14141 -3.13447 0.00273 -1.56965 1.57548 2.71723 -0.42082 0.53711 -2.60094 3.14051 0.01150 -0.00457 -3.13359 -3.14073 0.00026 0.00436 -3.13784 0.00236 3.14082 3.13119 -0.01353 -0.00191 -3.13869 3.14029 0.00351 0.00014 3.13819 -3.13831 -0.00026 -0.00037 -3.13842 3.13641 -0.00164 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000011 0.005573 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127360e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 23 8 16 8 5 12 13 5 6 7 8 24 25 9 26 27 10 11 28 29 30 14 31 15 32 33 34 35 36 37 38 17 39 17 40 18 41 42 43 19 20 21 44 22 45 23 46 23 47 48 1.3959 1.5091 1.2551 1.4792 1.4775 1.4776 1.5642 1.5622 1.559 1.5496 1.1165 1.1054 1.5412 1.1042 1.1041 1.4216 1.4178 1.1054 1.1044 1.1053 1.4107 1.096 1.4141 1.0936 1.1049 1.1052 1.12 1.1047 1.1174 1.103 1.4141 1.096 1.412 1.0961 1.5127 1.1013 1.1034 1.0957 1.4192 1.4182 1.4123 1.0958 1.4128 1.0972 1.415 1.0957 1.4146 1.0958 1.0959 -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 8 5 5 12 5 5 5 6 6 7 3 3 3 4 4 24 4 4 4 9 9 26 4 4 10 1 1 2 6 6 6 28 28 29 7 7 14 7 7 15 3 3 3 33 33 34 3 3 3 36 36 37 10 10 17 11 11 17 1 1 1 18 18 41 14 14 15 16 16 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 12 13 13 6 7 8 7 8 8 4 24 25 24 25 25 9 26 27 26 27 27 10 11 11 2 4 4 28 29 30 29 30 30 14 31 31 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 17 40 40 18 41 42 41 42 42 15 43 43 19 20 20 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 116.5519 111.4397 114.711 111.85 110.5047 111.0769 111.6068 110.7936 108.5903 104.0832 114.8242 111.9622 106.3509 108.7797 106.9799 107.5619 113.8297 107.8614 108.9026 109.0019 110.2345 106.746 118.7182 123.2592 118.0213 122.7376 111.5562 125.5874 111.8436 111.0468 109.9854 108.6409 107.7897 107.3754 121.1745 119.6174 119.2062 120.9148 120.615 118.469 109.5053 109.893 113.5577 107.9875 107.7771 107.9517 109.0976 113.3627 110.7233 108.4044 107.3396 107.7141 120.2419 119.6478 120.1102 120.4837 119.5214 119.9947 111.7206 102.5459 107.655 111.9738 111.767 110.7398 119.1563 120.426 120.4172 120.4731 120.3962 119.1304 120.3429 119.1119 120.5411 120.5864 119.5059 119.9077 120.1883 119.8295 119.9819 119.9552 119.9938 120.0504 119.7962 120.1338 120.0697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 16 16 8 8 8 12 12 12 13 13 13 5 5 5 13 13 13 5 5 5 12 12 12 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 6 6 8 8 5 5 6 6 7 7 4 4 4 26 26 26 27 27 27 4 4 11 11 4 4 10 10 7 7 31 31 7 7 32 32 10 10 39 39 11 11 40 40 1 1 41 41 42 42 16 16 20 20 16 16 19 19 18 18 44 44 18 18 45 45 19 19 46 46 20 20 47 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 16 16 16 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 4 18 41 42 4 24 25 4 24 25 33 34 35 33 34 35 36 37 38 36 37 38 3 24 25 3 24 25 3 24 25 9 26 27 9 26 27 9 26 27 10 11 10 11 10 11 1 2 1 2 1 2 28 29 30 28 29 30 28 29 30 14 31 14 31 15 32 15 32 17 39 17 39 17 40 17 40 15 43 15 43 14 43 14 43 19 20 19 20 19 20 21 44 21 44 22 45 22 45 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -1.393 174.8464 91.3037 -148.6114 -31.7684 160.8215 -74.4981 42.7194 -70.7993 53.8812 171.0987 -174.8025 -56.3404 64.6804 55.3053 173.7674 -65.2119 -179.1612 -58.2633 62.9212 -50.9884 69.9096 -168.906 -44.914 -171.2509 72.8327 -168.3032 65.3599 -50.5564 76.0304 -50.3065 -166.2229 -61.2487 59.8354 175.3234 62.3044 -176.6115 -61.1235 176.0287 -62.8873 52.6008 177.8418 -2.5916 54.6183 -125.815 -61.9229 117.6438 45.2841 -138.6059 167.3378 -16.5522 -74.5934 101.5166 -56.1953 65.3536 -175.9332 -176.6408 -55.092 63.6212 66.5054 -171.9458 -53.2325 -179.5381 0.9658 0.8724 -178.6238 179.4474 -0.9639 -0.9831 178.6056 -0.205 179.8864 179.2932 -0.6154 0.4319 -179.7153 -179.1654 0.6873 -0.3701 179.8798 179.538 -0.2121 0.2587 -179.9912 -179.5934 0.1567 -89.9226 90.2634 155.6917 -24.1223 30.781 -149.033 179.9266 0.6622 -0.2571 -179.5215 -179.9379 0.0284 0.2456 -179.788 0.1345 179.9597 179.3882 -0.7866 -0.1106 -179.8311 179.9232 0.2026 0.0035 179.8028 -179.8214 -0.0221 -0.0156 -179.815 179.7048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:9,12,13,6,23,17,21,22,14,15,19,20,10,11,16,5,18,7,8,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:48OO1NCCCC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s4;s6;s7;s7;s3;s3;s10;s11;s1;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301838 0.000000 3.498997 3.645365 0.000000 2.395993 2.458213 2.530632 0.000000 2.862893 3.505981 1.461934 1.562819 0.000000 3.723178 2.738702 2.975083 1.565340 2.570217 0.000000 2.866295 3.479608 3.856246 1.547372 2.529980 2.604838 0.000000 1.368353 1.225231 3.026304 1.546637 2.523887 2.498360 2.509354 0.000000 4.997569 4.264769 3.630321 2.617430 3.159448 1.527740 3.155171 3.912745 0.000000 3.443355 3.644106 5.010489 2.500108 3.804705 3.104504 1.367770 3.000991 3.686189 0.000000 3.514546 4.657432 4.169571 2.500281 2.708530 3.640912 1.367852 3.542912 3.824507 2.415954 0.000000 4.585871 5.060270 1.462585 3.819443 2.402598 4.297903 4.927538 4.381522 4.628273 6.198433 4.889437 0.000000 2.986768 3.026330 1.462681 2.979407 2.402570 3.536751 4.377938 2.669815 4.606868 5.349143 4.896829 2.402642 0.000000 4.470074 4.963897 6.215532 3.782019 4.892805 4.409135 2.367906 4.291843 4.720354 1.394928 2.789843 7.283836 6.616934 0.000000 4.524909 5.748974 5.559807 3.781979 4.098595 4.801877 2.367771 4.686630 4.829124 2.789629 1.394830 6.207931 6.256773 2.415999 0.000000 1.430858 2.705955 4.551223 3.726904 4.191679 4.867326 4.189353 2.369341 6.258225 4.500327 4.858816 5.571034 3.640583 5.426441 5.727025 0.000000 4.928395 5.875735 6.444737 4.281243 5.009967 5.113664 2.733871 4.989766 5.210317 2.415831 2.416000 7.287779 7.003495 1.394747 1.394923 5.976396 0.000000 2.387587 4.182936 5.404488 4.767813 4.949569 6.100825 4.958946 3.653281 7.380055 5.337640 5.287358 6.155225 4.562398 6.004955 5.960053 1.500541 6.290742 0.000000 3.215845 5.013059 5.476013 5.455798 5.254852 6.800136 5.819774 4.456318 8.025704 6.422994 5.967428 5.932207 4.563509 7.130780 6.723088 2.500235 7.267623 1.390477 0.000000 3.216154 5.013299 6.492706 5.453654 5.802538 6.822276 5.263288 4.456665 8.030363 5.405069 5.497237 7.266174 5.803078 5.767881 5.854090 2.500350 5.982846 1.390536 2.416142 0.000000 4.438026 6.367704 6.621232 6.628938 6.325414 8.048335 6.809683 5.745014 9.197336 7.407416 6.753442 6.893187 5.814876 7.934289 7.327229 3.781980 7.896829 2.408239 1.394832 2.789810 0.000000 4.438252 6.367909 7.483881 6.627168 6.787219 8.067049 6.340692 5.745289 9.201395 6.544485 6.341795 8.069763 6.830977 6.736032 6.539030 3.782074 6.733243 2.408286 2.789805 1.394858 2.416014 0.000000 4.936932 6.946647 7.539842 7.142715 7.016812 8.613465 7.038365 6.291161 9.732226 7.460393 6.921904 7.904322 6.835835 7.759936 7.243491 4.281222 7.656360 2.780681 2.415787 2.415998 1.394650 1.394986 0.000000 2.550110 3.895906 2.086339 2.215906 1.099555 3.536580 2.778672 2.772333 4.182886 4.071191 2.631553 2.635673 2.642095 5.000375 3.918225 3.813978 4.938774 4.265277 4.448057 5.086720 5.397402 5.934721 6.070287 0.000000 3.857530 4.428398 2.058103 2.184683 1.097873 2.836718 2.755236 3.477750 2.850858 4.061709 2.598287 2.553792 3.327232 4.993413 3.897018 5.231896 4.927268 5.915090 6.200375 6.666925 7.174998 7.581770 7.810139 1.777913 0.000000 3.990083 2.675197 2.641669 2.207578 2.814298 1.097171 3.549358 2.725824 2.141784 4.105081 4.525382 3.968062 3.031883 5.450679 5.773761 4.974761 6.160439 6.277851 6.839520 7.171489 8.146603 8.427230 8.859153 3.810641 3.206746 0.000000 3.985287 2.603735 3.965370 2.193687 3.519526 1.098302 2.873938 2.693418 2.126903 2.860741 4.113735 5.343858 4.277575 4.145560 5.091566 4.960258 5.104394 6.280116 7.147610 6.880136 8.416467 8.190553 8.878850 4.373151 3.848581 1.740927 0.000000 5.214709 4.743635 4.358299 2.884364 3.555625 2.182653 2.840825 4.262233 1.093695 3.201119 3.378921 5.305756 5.350119 3.989724 4.133757 6.522598 4.397498 7.546800 8.287774 8.023219 9.382900 9.150066 9.775272 4.432002 3.124344 3.067495 2.506574 0.000000 5.248777 4.795165 3.197792 2.920365 2.879448 2.180729 3.564079 4.304708 1.093489 4.388646 3.916285 3.909601 4.418153 5.377645 4.999587 6.561717 5.637935 7.578674 8.054011 8.314382 9.175563 9.404913 9.797024 3.906239 2.307306 2.504795 3.054313 1.775999 0.000000 5.857557 4.762964 4.375008 3.548250 4.143344 2.159896 4.135702 4.657179 1.095047 4.453512 4.883536 5.351992 5.263373 5.458790 5.814950 7.026443 6.065295 8.243339 8.909653 8.916474 10.129745 10.135742 10.690440 5.201983 3.864168 2.453296 2.419980 1.766584 1.764841 0.000000 3.571820 3.140316 5.215163 2.719566 4.228874 2.951957 2.157485 2.869393 3.756191 1.084587 3.403992 6.538869 5.372382 2.144465 3.874134 4.428990 3.393270 5.475659 6.631472 5.606545 7.718238 6.857756 7.816468 4.620557 4.617883 3.842399 2.357332 3.444617 4.621756 4.325953 0.000000 3.751094 5.056495 3.743354 2.792095 2.350299 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1.116480 3.524351 2.850129 2.732952 4.153301 4.197070 2.874729 2.853197 2.749162 5.208161 4.215825 3.819520 5.224848 4.360884 5.142727 4.692901 6.059796 5.684499 6.300041 0.000000 3.800414 4.570390 2.081063 2.163044 1.105437 2.875987 2.696497 3.491725 2.829981 4.050409 2.670384 2.510844 3.396920 5.023338 3.993568 5.298872 5.008145 5.905284 6.453699 6.386730 7.357490 7.300217 7.745611 1.792574 0.000000 3.962688 2.893257 2.565951 2.172079 2.774952 1.104196 3.508685 2.755036 2.168615 4.070568 4.624780 3.846548 2.992865 5.437937 5.865621 5.073621 6.213842 5.409481 5.219839 6.391970 6.057602 7.094561 6.947326 3.742858 3.263729 0.000000 4.044152 2.574295 3.958327 2.185641 3.518281 1.104074 2.803995 2.685425 2.184368 2.755148 4.137766 5.266639 4.424925 4.048978 5.092687 5.067280 5.066099 5.802552 5.707669 6.970138 6.797489 7.889319 7.815039 4.347615 3.866698 1.772217 0.000000 5.243653 4.767424 4.162868 2.852883 3.455101 2.205734 2.767869 4.252458 1.105441 3.166473 3.343578 4.914950 5.319240 3.972547 4.113399 6.615524 4.391025 7.477485 7.705445 8.380712 8.767501 9.368080 9.545194 4.366006 2.988359 3.102790 2.593823 0.000000 5.238143 4.931807 2.929319 2.911364 2.812795 2.194952 3.584467 4.324332 1.104435 4.423337 4.082846 3.432784 4.217946 5.460012 5.187199 6.657895 5.793272 7.195933 7.336265 7.941879 8.181010 8.729771 8.840874 3.886037 2.336676 2.489746 3.103434 1.795064 0.000000 5.911839 4.897221 4.228262 3.547693 4.115613 2.182138 4.080701 4.704848 1.105347 4.366932 4.928704 5.006605 5.207650 5.368898 5.834746 7.174900 6.032739 7.773828 7.686278 8.748687 8.578966 9.544209 9.468034 5.195046 3.882922 2.529257 2.481540 1.786178 1.780644 0.000000 3.806018 2.819520 5.254114 2.743983 4.267488 2.858461 2.182323 2.839252 3.689343 1.096045 3.431125 6.550037 5.665548 2.168030 3.908501 4.613230 3.436378 5.802427 6.034752 6.993027 7.358604 8.164677 8.325820 4.682016 4.582383 3.746513 2.192750 3.428022 4.601033 4.205935 0.000000 3.742769 5.031258 3.932715 2.852928 2.520902 4.047147 2.187527 3.862640 4.119524 3.435942 1.093574 4.382901 4.911676 3.911542 2.160995 5.118637 3.431585 6.120021 6.997966 6.546939 8.100277 7.715147 8.422761 2.307212 2.128014 4.776625 4.685190 3.725476 4.015163 5.210222 4.350853 0.000000 5.566063 6.070441 2.119949 4.645864 3.396376 4.744318 5.896749 5.330482 4.827679 7.134164 6.138999 1.104923 2.661224 8.331412 7.497369 6.698082 8.497567 6.468192 6.597911 6.596779 6.844133 6.844388 6.965382 3.851490 3.532050 4.180268 5.791390 5.608174 3.962213 5.373817 7.303586 5.474875 0.000000 5.380304 6.044713 2.125072 4.010300 2.668768 4.219803 4.907957 5.112280 3.916380 6.209062 4.883627 1.105217 3.401679 7.238901 6.139237 6.746737 7.215906 6.907410 7.267914 7.137202 7.810458 7.690220 8.011986 3.221331 2.256266 4.067093 5.323478 4.433870 2.924504 4.634359 6.586871 4.157516 1.787899 0.000000 4.820623 5.986626 2.181852 4.324390 2.796671 4.982079 5.297481 4.981216 5.165849 6.670810 5.211796 1.120050 2.807197 7.724965 6.506716 5.982824 7.662376 5.911699 6.423086 5.837906 6.826041 6.279677 6.760870 2.759866 2.905206 4.727284 6.036412 5.676514 4.360213 5.990338 7.057653 4.360892 1.797515 1.799748 0.000000 4.389104 4.571506 2.114606 4.156030 3.426270 4.309411 5.655700 4.144808 5.094807 6.678170 6.293881 2.622008 1.104686 8.020105 7.704830 5.155478 8.477990 4.613285 4.440573 4.903897 4.573987 5.026941 4.869119 3.758034 4.187180 3.484324 5.107951 5.986729 4.667508 5.601461 6.580327 5.886269 2.353310 3.621175 3.057956 0.000000 3.063961 4.087299 2.177422 3.626902 2.802601 4.418698 4.904259 3.361001 5.379063 6.007106 5.358211 2.840811 1.117398 7.241288 6.714442 3.792106 7.555733 3.346355 3.697964 3.453061 4.104556 3.887385 4.193340 2.594790 3.746356 3.950038 5.180778 6.027258 5.047209 6.149070 6.080760 4.899408 3.169883 3.855711 2.747941 1.802317 0.000000 2.936551 2.802380 2.133788 2.900588 2.790916 3.202028 4.398222 2.487547 4.405984 5.226498 5.282909 3.401038 1.102967 6.594356 6.641255 3.687757 7.213687 3.422873 3.251822 4.158460 3.869209 4.659441 4.533980 3.129298 3.797587 2.523350 3.785399 5.193879 4.347905 4.988456 5.016770 5.141615 3.624301 4.229460 3.848365 1.778520 1.793070 0.000000 5.513302 5.128333 7.268500 4.738134 6.018653 5.060565 3.454456 4.978340 5.398090 2.172747 3.914302 8.379461 7.849880 1.095966 3.433634 6.182122 2.180784 7.598491 8.076350 8.660444 9.466544 9.970979 10.333316 6.220347 6.044135 6.078541 4.508435 4.673924 6.259006 5.901799 2.487690 5.007469 9.270836 8.230931 8.748714 8.836479 8.113674 7.328168 0.000000 5.463879 6.599208 6.369274 4.792822 4.927645 5.804550 3.450558 5.616989 5.689877 3.908699 2.174581 6.811728 7.314900 3.433362 1.096145 6.563089 2.177821 7.837888 8.811936 8.299702 10.046107 9.600918 10.404684 4.693834 4.470515 6.751040 6.110748 4.886383 5.831079 6.643667 5.004608 2.475553 7.901150 6.444524 6.756182 8.322485 7.262391 7.404385 4.344442 0.000000 2.052371 3.724695 5.506644 4.429054 4.772931 5.747679 4.581448 3.261030 7.020348 4.980476 4.969533 6.547805 4.974524 5.692299 5.684740 1.101317 6.023243 2.178930 3.436496 2.690880 4.610976 4.087381 4.872833 4.073249 5.656854 5.944934 5.853660 7.133398 7.267393 7.899802 5.108508 5.098115 7.275676 7.189370 6.317655 5.933530 4.381048 4.597003 6.291614 6.280643 0.000000 2.122475 2.393510 5.450643 4.034696 4.853696 4.980744 4.366693 2.553788 6.421823 4.414061 5.226461 6.752379 4.842406 5.305907 6.001350 1.103435 6.045891 2.177985 2.714858 3.415077 4.101926 4.597573 4.872471 4.543718 5.807341 5.115534 4.810610 6.632215 6.876280 7.122470 4.155457 5.600948 7.370357 7.383716 6.814677 5.739144 4.603460 4.101597 5.713505 6.832078 1.814154 0.000000 6.191378 6.662051 7.722079 5.512667 6.285043 6.213755 3.954578 6.065042 6.222804 3.443954 3.447565 8.502433 8.526711 2.183976 2.182009 7.028231 1.095739 8.484242 9.287744 9.240126 10.653554 10.613198 11.258923 6.243605 6.019036 7.281504 6.067939 5.296129 6.768472 6.947820 4.341552 4.333824 9.532804 8.191794 8.647605 9.565485 8.607715 8.301108 2.518831 2.514785 6.819462 6.900684 0.000000 3.409926 2.639628 5.260787 4.730721 5.348855 5.139300 5.718583 3.300542 6.664255 5.912657 6.789783 6.558702 4.178071 7.096532 7.845536 2.741471 7.990065 2.174475 1.095841 3.436181 2.183651 3.923828 3.446895 5.322914 6.423613 4.742177 5.026713 7.244849 7.018863 7.127942 5.374300 6.999623 6.811705 7.381628 6.789858 4.666908 4.162883 3.237876 7.491991 8.723592 3.762540 2.509995 8.952124 0.000000 3.424225 5.222138 5.636127 5.678067 5.391652 6.955078 6.246055 4.675201 8.165380 7.001758 6.461856 6.302688 4.759011 7.855282 7.380181 2.746301 8.036319 2.178919 3.440285 1.097153 3.920273 2.178403 3.441829 4.540875 6.317925 6.839817 7.335563 8.483348 8.117127 9.054983 7.152771 6.190913 6.822284 7.165614 5.790861 5.438382 3.784130 4.743709 8.580188 7.793404 2.467646 3.735242 8.874105 4.340685 0.000000 5.406142 4.965587 6.334526 6.690526 6.893635 6.972983 7.902369 5.458482 8.388746 8.288730 8.875185 7.325650 4.927954 9.529564 10.047248 4.719918 10.352385 3.447322 2.175941 3.918852 1.095734 3.441286 2.179980 6.835879 7.976122 6.275275 7.040769 9.150999 8.528404 8.761190 7.775762 8.873740 7.242855 8.320564 7.468220 4.901367 4.802905 4.286361 9.977644 10.846527 5.566359 4.806972 11.343872 2.514235 5.016002 0.000000 5.410221 6.703829 6.642300 7.385030 6.919069 8.396792 8.285778 6.380447 9.618786 9.092882 8.618919 7.088542 5.423537 10.102151 9.680285 4.720541 10.381519 3.450030 3.923822 2.178195 3.441854 1.095782 2.180399 6.237415 7.882638 7.975701 8.834942 10.153433 9.446122 10.384613 9.092849 8.241653 7.244813 8.120352 6.563004 5.635956 4.471597 5.509296 10.814467 10.104631 4.783801 5.545770 11.275760 5.019600 2.507626 4.348071 0.000000 6.169626 6.608326 6.950704 7.800012 7.558509 8.406070 8.968362 6.687137 9.716096 9.622370 9.636472 7.564583 5.498789 10.802570 10.818289 5.449341 11.365203 3.936688 3.443836 3.441515 2.181781 2.180738 1.095941 7.210880 8.603650 7.741253 8.716311 10.441525 9.626918 10.259140 9.348469 9.391211 7.445500 8.654091 7.362130 5.383025 4.937275 5.319266 11.402432 11.430334 5.948660 5.948233 12.337784 4.353548 4.347491 2.512711 2.512414 0.000000 0.4074716 0.1621261 0.1402523 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= 272 272 273 274 274 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 89811 LenC2= 15704 LenP2D= 48946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.515224039172 -980.585571853347 -0.070347814175 -980.816519983582 -0.230948130235 -979.704641784868 1.111878198715 -980.844525549695 -1.139883764828 -980.959147605870 -0.114622056175 -980.961054060466 -0.001906454596 -980.961628534097 -0.000574473631 -980.961702834625 -0.000074300528 -980.961707269004 -0.000004434380 -980.962014703572 -0.000307434568 -980.962015329088 -0.000000625516 -980.962015151466 0.000000177622 -980.962015582132 -0.000000430665 -980.962015618794 -0.000000036663 -980.962015619790 -0.000000000995 -980.962015620077 -0.000000000287 -980.962015620082 -0.000000000005 -980.962015620 18 9.774722460276e+02 -6.229251983598e+03 2.298102586343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 2818572288 MDV= 2044477053 LenX= 2044477053 LenY= 2044398212 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.86459953e-01 -2.38199142e-01 8.20399630e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 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 -0.007269751 -0.009413894 0.016366436 0.005276117 0.007111896 -0.041091288 -0.002483231 0.004888178 -0.007409890 -0.001837367 0.011673180 0.002894414 -0.011284110 0.005287940 -0.005014390 -0.002263339 -0.005807723 -0.001158204 -0.000983884 0.071753179 -0.012036740 -0.024296646 -0.017203330 0.030318888 0.001579135 -0.000359874 0.003641070 -0.002636156 -0.027608083 -0.017616655 0.001605346 -0.027684613 0.032229501 -0.009818476 0.004047667 0.001308095 -0.002425922 0.039255274 -0.000678146 -0.001357894 -0.009769851 -0.011492394 0.000499889 -0.008173677 0.009701057 0.027035733 0.001771036 -0.015374653 0.000038609 -0.013916082 0.004356608 -0.019486548 0.006235604 -0.011493049 0.004089758 0.009942807 0.006502871 0.002322923 -0.012432766 -0.002622897 0.005269369 0.009008651 0.007426849 0.003443197 -0.011909564 -0.000718862 0.010285926 -0.003805982 0.006855203 0.009504465 -0.009459235 0.002167137 -0.003950685 -0.003915912 0.001880999 0.005642559 0.004339833 0.002042218 0.004388996 -0.003956938 -0.004931962 -0.001271423 -0.007356180 0.002590085 -0.001047674 0.003642785 0.006586346 -0.005156683 0.002231684 -0.003474853 -0.000564083 0.005438635 -0.005702623 0.000722147 0.009829394 -0.001057279 0.001046538 0.005184597 -0.002598865 -0.004483548 -0.003930745 0.003469683 0.012075022 -0.001728763 0.009284918 -0.001068374 0.006746346 0.004635597 0.009953401 -0.010114392 -0.000198882 0.000843991 -0.009764689 -0.005557951 -0.000697873 -0.005167141 -0.004701936 0.000591209 -0.002362517 0.006323249 -0.002755199 -0.001689362 -0.005884722 -0.002373225 0.006390858 -0.002860258 -0.000036600 -0.006767121 0.001363452 -0.003455903 0.006039791 -0.001081113 -0.004418427 -0.002879120 -0.004195091 0.003374656 0.004342393 0.003834946 0.002339179 -0.006175649 -0.000270807 0.005494856 -0.001808528 0.003443884 0.071753179 0.011508537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -980.997217542063 -980.997458504284 -0.000240962222 -980.997454173769 0.000004330515 -980.998112608688 -0.000658434919 -980.998113783774 -0.000001175086 -980.998113340524 0.000000443250 -980.998114679959 -0.000001339435 -980.998114727388 -0.000000047429 -980.998114731647 -0.000000004259 -980.998114732510 -0.000000000863 -980.998114732530 -0.000000000020 -980.998114732574 -0.000000000044 -980.998114733 12 9.759012857505e+02 -6.180490083604e+03 2.274838432623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785189116. IVT= 257766 IEndB= 257766 NGot= 2818572288 MDV= 2044477053 LenX= 2044477053 LenY= 2044398212 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= 39340 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800926 -18.756834 -13.986576 -10.023230 -9.956443 -9.929992 -9.919968 -9.918484 -9.917412 -9.912575 -9.912284 -9.911931 -9.910419 -9.908454 -9.907582 -9.904991 -9.904351 -9.904019 -9.903019 -9.900519 -9.900383 -9.881409 -9.869026 -1.002038 -0.924421 -0.833365 -0.783281 -0.779524 -0.736511 -0.706102 -0.678829 -0.673414 -0.666713 -0.650783 -0.634948 -0.629981 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0.314041 0.317959 0.326002 0.328937 0.335058 0.338772 0.342672 0.348465 0.351778 0.356866 0.361243 0.363557 0.367053 0.370153 0.374610 0.379701 0.381851 0.388385 0.392774 0.395171 0.406164 0.410566 0.413947 0.419250 0.420504 0.430870 0.435483 0.438947 0.442512 0.452211 0.457285 0.468333 0.469940 0.479401 0.484472 0.495351 0.498227 0.513828 0.516620 0.531463 0.541693 0.545407 0.569622 0.575572 0.591922 0.596558 0.612328 0.614141 0.621461 0.626086 0.635421 0.639387 0.652750 0.657806 0.664424 0.684918 0.695966 0.712675 0.718379 0.748624 0.759100 0.779905 0.814913 0.820163 0.844228 0.853867 0.878437 0.883949 0.887914 0.911007 0.915679 0.920908 0.932125 0.940157 0.950889 0.956198 0.984366 0.988956 1.003507 1.007762 1.020743 1.021555 1.027055 1.051361 1.059207 1.068270 1.070208 1.094612 1.106554 1.120533 1.125854 1.136140 1.142956 1.153499 1.161324 1.174710 1.177400 1.192481 1.205654 1.228358 1.235387 1.254500 1.270266 1.277787 1.306382 1.333947 1.360527 1.370027 1.392603 1.420803 1.494047 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6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|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 1.13242 0.85921 0.95074 0.91002 1.01926 1.19545 1.19251 0.21870 0.39313 0.37965 1.13251 0.85914 0.97098 0.86823 1.25937 1.07455 1.04859 0.41826 0.38561 0.23217 1.15936 0.83092 0.82671 0.74866 1.01971 0.98200 1.01430 0.16003 0.16773 0.18790 1.17436 0.81370 0.72059 0.61890 0.83547 0.86981 0.87748 0.00857 0.00223 -0.03324 1.17432 0.81409 0.72403 0.69788 0.93946 0.81265 0.87836 0.22497 0.07357 0.13042 1.17429 0.81418 0.72310 0.64265 0.86574 0.89515 0.89639 0.07813 0.14485 0.13977 1.17442 0.81382 0.75047 0.44116 0.78367 0.86099 0.92240 0.15724 -0.08310 -0.24425 1.17468 0.81368 0.80191 0.30900 0.85487 0.72760 0.83512 0.06490 0.16287 0.06723 1.17423 0.81433 0.72212 0.70571 0.87281 0.92122 0.91481 0.15620 0.23039 0.22579 1.17437 0.81401 0.75125 0.55256 0.79428 0.89274 0.93262 0.19170 0.09385 0.17414 1.17437 0.81400 0.74973 0.57448 0.79603 0.88723 0.93525 0.20002 0.06335 0.20817 1.17430 0.81430 0.73448 0.68624 0.93616 0.92269 0.81241 0.21885 0.20752 0.11421 1.17428 0.81429 0.73202 0.71125 0.80729 0.93739 0.93587 0.10610 0.19859 0.21319 1.17441 0.81411 0.75371 0.53726 0.78733 0.88521 0.93308 0.20371 0.06688 0.10130 1.17441 0.81409 0.75307 0.53720 0.78864 0.88567 0.93064 0.20575 0.09418 0.06718 1.17440 0.81405 0.74264 0.71755 0.72970 0.91547 0.94926 0.05429 0.16405 0.22100 1.17442 0.81415 0.75464 0.54068 0.79319 0.89965 0.91112 0.22503 0.16202 -0.02998 1.17439 0.81403 0.75831 0.36933 0.84540 0.86201 0.88125 0.00620 -0.06253 -0.12358 1.17441 0.81402 0.75497 0.56572 0.85784 0.85734 0.89121 0.15892 0.09213 0.20753 1.17441 0.81406 0.75417 0.54978 0.84954 0.87887 0.87763 0.12519 0.20255 0.16487 1.17442 0.81414 0.75590 0.52322 0.84469 0.87722 0.88185 0.07945 0.17005 0.10898 1.17442 0.81416 0.75553 0.52279 0.85527 0.86100 0.88781 0.15580 0.05157 0.14885 1.17443 0.81417 0.75671 0.53360 0.85672 0.87244 0.86921 0.17337 0.13862 0.04381 0.50976 0.26263 0.51661 0.26895 0.51151 0.25205 0.51518 0.27194 0.51031 0.26288 0.51246 0.25164 0.51106 0.27603 0.51534 0.23579 0.51990 0.23314 0.51326 0.26492 0.51392 0.26437 0.50930 0.30022 0.51327 0.27630 0.50837 0.28364 0.51686 0.23205 0.51628 0.25856 0.51649 0.26042 0.51462 0.26213 0.50860 0.25338 0.51602 0.25584 0.51188 0.21739 0.51574 0.24894 0.51569 0.25482 0.51594 0.25672 0.51576 0.25426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O 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 -0.251081 -0.249409 -0.097347 0.112134 -0.469739 -0.374258 0.423178 0.188148 -0.737619 -0.371514 -0.402615 -0.621163 -0.630267 -0.256993 -0.250835 -0.482400 -0.244918 0.475190 -0.374085 -0.391058 -0.229927 -0.227178 -0.233077 0.227610 0.214434 0.236434 0.212884 0.226809 0.235906 0.212909 0.248868 0.246959 0.221821 0.221704 0.190484 0.210428 0.207983 0.251088 0.225152 0.223089 0.223242 0.238017 0.228143 0.270738 0.235315 0.229495 0.227336 0.229985 0.00000 5.00654902e-01 -1.81388714e-01 8.20891651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2725 -0.4610 2.0865 2.4870 -131.3344 -129.8526 -132.7779 7.5856 1.5478 1.5075 -0.0128 1.4691 -1.4563 7.5856 1.5478 1.5075 90.4433 -38.3275 17.5831 13.5891 1.6186 21.1634 5.4209 -14.3470 -0.4676 -10.0384 -6937.9004 -2839.3626 -1428.9909 -681.8681 225.8668 -714.4639 -244.3119 77.6802 -236.9807 -1442.8865 -1306.9138 -671.5243 -105.8807 6.5490 -261.9551 0 -980.9981147 4.353E-9 1.856E-5 -0.0095259,1.0922242,-1.0826983,5.6397006,1.1507191,1.1208254 C01 [X(C20H25N1O2)] 0.5006549 -0.1813887 0.8208917 @ -0.000092485 0.000021556 0.000043990 0.000001932 -0.000002798 -0.000041001 0.000026944 0.000017113 -0.000012054 0.000000068 0.000012709 -0.000017431 -0.000005357 -0.000038943 0.000030125 0.000006039 -0.000004276 0.000007189 -0.000020695 -0.000031644 -0.000017815 -0.000001613 -0.000004385 0.000048121 0.000003149 -0.000001953 -0.000004501 0.000019651 0.000026383 0.000009037 0.000015763 0.000030699 0.000004932 -0.000015194 -0.000005947 0.000013967 -0.000008289 -0.000022791 0.000008106 0.000004510 -0.000009343 0.000009072 0.000000952 -0.000014679 0.000010008 0.000121891 -0.000018733 -0.000054997 0.000000583 -0.000000367 0.000002429 -0.000027028 0.000004282 0.000006605 -0.000010016 0.000029896 -0.000004669 -0.000008377 -0.000001430 -0.000006454 -0.000004413 -0.000005959 0.000000973 0.000010886 0.000004403 -0.000019385 -0.000001681 0.000009688 0.000006563 -0.000005002 0.000014752 0.000001122 0.000002156 0.000007926 0.000002561 -0.000006936 -0.000007769 0.000000247 -0.000003315 -0.000002013 -0.000000484 -0.000002869 -0.000006378 0.000006727 0.000001334 -0.000004378 -0.000002393 -0.000007763 -0.000006909 0.000000586 0.000000655 -0.000008623 0.000002199 0.000001596 -0.000001487 0.000010494 -0.000003946 0.000003658 -0.000003392 -0.000003698 0.000003951 0.000002803 -0.000005934 0.000005495 -0.000008010 -0.000002513 -0.000000720 -0.000008787 -0.000009531 0.000012278 0.000007002 0.000008456 0.000004740 -0.000035863 0.000002085 -0.000007599 0.000004350 0.000005244 -0.000000917 0.000005249 0.000003617 0.000004356 -0.000004675 -0.000007319 -0.000007258 0.000006065 0.000004024 -0.000005067 0.000003639 0.000011576 -0.000014018 0.000000468 0.000003793 0.000003842 -0.000000709 0.000000229 0.000001479 -0.000005759 -0.000000428 0.000009858 -0.000001272 -0.000002731 0.000007326 -0.000004976 286.2194999999998 AuxInfo=1/0/N:9,12,13,6,23,17,21,22,14,15,19,20,10,11,16,5,18,7,8,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:48OO1NCCCC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s4;s6;s7;s7;s3;s3;s10;s11;s1;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000010528 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:9,12,13,6,23,17,21,22,14,15,19,20,10,11,16,5,18,7,8,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:48OO1NCCCC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s4;s6;s7;s7;s3;s3;s10;s11;s1;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8888.inp" -scrdir="/scratch/" chk=000010528-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 000010528 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 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 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 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 (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| 0.000423 0.000077 0.084180 0.024963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.239271e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1948.7522437724 280 652 280 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:9,12,13,6,23,17,21,22,14,15,19,20,10,11,16,5,18,7,8,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:48OO1NCCCC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s4;s6;s7;s7;s3;s3;s10;s11;s1;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327831 0.000000 3.614893 4.080301 0.000000 2.437034 2.498030 2.564734 0.000000 2.846933 3.679769 1.479242 1.564230 0.000000 3.766316 2.837996 2.937285 1.562215 2.568906 0.000000 2.981849 3.319176 3.909458 1.559035 2.575152 2.569115 0.000000 1.395890 1.255124 3.246386 1.549570 2.575481 2.526887 2.451009 0.000000 5.023802 4.361753 3.450851 2.600286 3.100882 1.541238 3.114566 3.930997 0.000000 3.684898 3.385019 5.105078 2.565471 3.897173 3.066016 1.421648 2.984913 3.650649 0.000000 3.640114 4.593567 4.378066 2.620160 2.912654 3.731469 1.417801 3.561175 3.891709 2.434154 0.000000 4.809617 5.547499 1.477540 3.841407 2.443168 4.186342 4.961342 4.650102 4.276318 6.265477 5.088086 0.000000 3.327998 3.745858 1.477554 3.185325 2.489722 3.621410 4.643997 3.143717 4.542715 5.694116 5.276433 2.447719 0.000000 4.751125 4.673156 6.354320 3.878475 5.040820 4.393082 2.467283 4.286456 4.707590 1.410705 2.818392 7.400484 7.011421 0.000000 4.718222 5.613185 5.787162 3.915414 4.324974 4.881566 2.463727 4.707779 4.896350 2.812593 1.414103 6.434333 6.678316 2.437038 0.000000 1.509071 2.765063 4.880149 3.839661 4.314221 4.994554 4.286177 2.471649 6.373033 4.670935 4.950203 6.057468 4.228938 5.601374 5.838683 0.000000 5.199064 5.656286 6.649459 4.417016 5.221572 5.158792 2.858845 5.011568 5.249953 2.449338 2.453446 7.480572 7.443182 1.414109 1.412030 6.135634 0.000000 2.500998 3.417785 4.965335 4.645097 4.831723 5.627465 5.444085 3.296240 7.041105 5.958225 6.125600 6.035924 3.918189 7.006985 7.152588 1.512655 7.556038 0.000000 3.353484 3.317475 5.202060 5.019693 5.350127 5.642123 6.030447 3.629145 7.123067 6.417653 6.934888 6.356746 3.979116 7.580940 8.026646 2.545529 8.323497 1.419217 0.000000 3.354758 4.733113 5.411344 5.538628 5.366353 6.642537 6.311809 4.392533 7.948233 7.002394 6.749065 6.201293 4.323876 7.986216 7.767559 2.543673 8.342897 1.418192 2.446432 0.000000 4.594695 4.576044 5.829940 6.142513 6.259854 6.653543 7.282622 4.875357 8.078391 7.753738 8.147963 6.804381 4.429132 8.954075 9.300792 3.843434 9.674039 2.456387 1.412293 2.823121 0.000000 4.597595 5.688755 6.019104 6.575175 6.275315 7.522449 7.518820 5.469473 8.816240 8.245859 7.991687 6.660730 4.743284 9.301136 9.079286 3.844395 9.691966 2.458915 2.828049 1.412790 2.447918 0.000000 5.107957 5.625682 6.212738 6.840069 6.678251 7.528743 7.947880 5.672283 8.876642 8.577726 8.621580 6.950031 4.792491 9.734391 9.776135 4.353403 10.294782 2.840749 2.450792 2.448008 1.414959 1.414563 0.000000 2.422290 3.955178 2.161023 2.194949 1.116480 3.524351 2.850129 2.732952 4.153302 4.197071 2.874729 2.853198 2.749163 5.208161 4.215825 3.819521 5.224849 4.360884 5.142728 4.692901 6.059797 5.684499 6.300041 0.000000 3.800414 4.570390 2.081064 2.163045 1.105436 2.875987 2.696497 3.491725 2.829982 4.050409 2.670385 2.510844 3.396920 5.023339 3.993568 5.298872 5.008145 5.905284 6.453699 6.386730 7.357490 7.300217 7.745611 1.792574 0.000000 3.962688 2.893257 2.565951 2.172080 2.774953 1.104196 3.508684 2.755036 2.168615 4.070569 4.624780 3.846549 2.992865 5.437936 5.865621 5.073621 6.213842 5.409481 5.219839 6.391971 6.057602 7.094561 6.947327 3.742858 3.263729 0.000000 4.044152 2.574296 3.958327 2.185641 3.518280 1.104074 2.803995 2.685425 2.184368 2.755148 4.137765 5.266640 4.424924 4.048977 5.092687 5.067279 5.066099 5.802552 5.707670 6.970138 6.797489 7.889319 7.815040 4.347615 3.866698 1.772216 0.000000 5.243652 4.767424 4.162868 2.852883 3.455101 2.205734 2.767869 4.252458 1.105442 3.166473 3.343578 4.914950 5.319239 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2.187526 3.862640 4.119524 3.435941 1.093574 4.382901 4.911676 3.911541 2.160995 5.118637 3.431585 6.120021 6.997966 6.546939 8.100277 7.715147 8.422761 2.307212 2.128013 4.776624 4.685189 3.725475 4.015163 5.210221 4.350852 0.000000 5.566062 6.070442 2.119949 4.645865 3.396376 4.744318 5.896748 5.330482 4.827679 7.134164 6.138999 1.104922 2.661224 8.331412 7.497369 6.698081 8.497567 6.468192 6.597912 6.596780 6.844133 6.844388 6.965382 3.851490 3.532049 4.180269 5.791390 5.608174 3.962213 5.373818 7.303585 5.474874 0.000000 5.380304 6.044713 2.125073 4.010300 2.668768 4.219803 4.907957 5.112280 3.916380 6.209063 4.883628 1.105217 3.401679 7.238901 6.139237 6.746737 7.215906 6.907411 7.267915 7.137203 7.810459 7.690220 8.011987 3.221331 2.256266 4.067094 5.323478 4.433870 2.924505 4.634359 6.586870 4.157516 1.787899 0.000000 4.820622 5.986626 2.181853 4.324390 2.796671 4.982079 5.297480 4.981216 5.165849 6.670809 5.211795 1.120050 2.807198 7.724965 6.506716 5.982824 7.662376 5.911699 6.423087 5.837906 6.826041 6.279676 6.760870 2.759865 2.905205 4.727285 6.036411 5.676513 4.360213 5.990338 7.057652 4.360892 1.797515 1.799748 0.000000 4.389104 4.571506 2.114606 4.156031 3.426270 4.309412 5.655699 4.144809 5.094807 6.678170 6.293880 2.622009 1.104685 8.020104 7.704830 5.155478 8.477991 4.613285 4.440573 4.903896 4.573987 5.026940 4.869119 3.758035 4.187180 3.484325 5.107951 5.986730 4.667508 5.601462 6.580326 5.886269 2.353310 3.621176 3.057956 0.000000 3.063961 4.087300 2.177422 3.626902 2.802601 4.418699 4.904258 3.361001 5.379063 6.007106 5.358211 2.840812 1.117399 7.241287 6.714442 3.792105 7.555733 3.346355 3.697965 3.453061 4.104556 3.887384 4.193340 2.594791 3.746356 3.950038 5.180778 6.027258 5.047209 6.149070 6.080759 4.899408 3.169883 3.855711 2.747941 1.802317 0.000000 2.936550 2.802380 2.133787 2.900587 2.790916 3.202028 4.398221 2.487547 4.405983 5.226499 5.282908 3.401038 1.102966 6.594355 6.641255 3.687756 7.213687 3.422873 3.251822 4.158460 3.869210 4.659441 4.533981 3.129297 3.797586 2.523350 3.785399 5.193879 4.347905 4.988456 5.016770 5.141615 3.624301 4.229460 3.848365 1.778520 1.793071 0.000000 5.513302 5.128333 7.268500 4.738133 6.018653 5.060565 3.454457 4.978340 5.398090 2.172747 3.914301 8.379461 7.849880 1.095966 3.433634 6.182122 2.180784 7.598491 8.076350 8.660444 9.466544 9.970978 10.333317 6.220347 6.044135 6.078541 4.508435 4.673923 6.259005 5.901799 2.487690 5.007468 9.270836 8.230931 8.748713 8.836479 8.113674 7.328168 0.000000 5.463879 6.599208 6.369275 4.792822 4.927644 5.804550 3.450558 5.616989 5.689877 3.908698 2.174582 6.811728 7.314900 3.433363 1.096145 6.563089 2.177821 7.837888 8.811936 8.299701 10.046107 9.600918 10.404684 4.693833 4.470515 6.751040 6.110748 4.886383 5.831079 6.643666 5.004608 2.475553 7.901149 6.444524 6.756181 8.322485 7.262391 7.404384 4.344442 0.000000 2.052371 3.724694 5.506644 4.429054 4.772930 5.747679 4.581448 3.261030 7.020348 4.980476 4.969532 6.547806 4.974524 5.692299 5.684741 1.101317 6.023244 2.178929 3.436495 2.690879 4.610976 4.087380 4.872833 4.073249 5.656855 5.944934 5.853661 7.133398 7.267393 7.899802 5.108508 5.098116 7.275676 7.189370 6.317654 5.933529 4.381048 4.597003 6.291615 6.280643 0.000000 2.122476 2.393510 5.450643 4.034696 4.853696 4.980744 4.366693 2.553789 6.421824 4.414062 5.226460 6.752380 4.842406 5.305907 6.001350 1.103435 6.045892 2.177986 2.714858 3.415077 4.101927 4.597573 4.872472 4.543719 5.807342 5.115534 4.810611 6.632215 6.876281 7.122470 4.155457 5.600948 7.370357 7.383717 6.814676 5.739144 4.603460 4.101597 5.713505 6.832078 1.814154 0.000000 6.191377 6.662052 7.722080 5.512666 6.285042 6.213754 3.954578 6.065042 6.222805 3.443953 3.447564 8.502433 8.526710 2.183977 2.182008 7.028230 1.095738 8.484242 9.287744 9.240125 10.653554 10.613197 11.258923 6.243604 6.019036 7.281504 6.067939 5.296129 6.768472 6.947820 4.341552 4.333823 9.532804 8.191794 8.647605 9.565485 8.607715 8.301107 2.518831 2.514785 6.819463 6.900684 0.000000 3.409926 2.639628 5.260787 4.730721 5.348856 5.139301 5.718583 3.300542 6.664255 5.912658 6.789782 6.558702 4.178071 7.096531 7.845537 2.741471 7.990066 2.174475 1.095841 3.436181 2.183651 3.923828 3.446896 5.322914 6.423613 4.742177 5.026713 7.244848 7.018863 7.127942 5.374300 6.999623 6.811705 7.381628 6.789858 4.666908 4.162883 3.237876 7.491991 8.723592 3.762540 2.509995 8.952124 0.000000 3.424225 5.222138 5.636127 5.678066 5.391652 6.955077 6.246054 4.675201 8.165380 7.001758 6.461855 6.302688 4.759011 7.855281 7.380181 2.746301 8.036319 2.178919 3.440285 1.097153 3.920273 2.178402 3.441829 4.540875 6.317924 6.839817 7.335562 8.483348 8.117127 9.054982 7.152770 6.190913 6.822283 7.165613 5.790860 5.438381 3.784129 4.743708 8.580188 7.793403 2.467646 3.735242 8.874104 4.340685 0.000000 5.406142 4.965586 6.334526 6.690526 6.893635 6.972984 7.902368 5.458482 8.388745 8.288730 8.875184 7.325650 4.927954 9.529563 10.047248 4.719918 10.352385 3.447321 2.175940 3.918851 1.095734 3.441286 2.179980 6.835879 7.976122 6.275275 7.040769 9.150999 8.528404 8.761190 7.775761 8.873740 7.242855 8.320564 7.468220 4.901367 4.802905 4.286361 9.977644 10.846527 5.566358 4.806972 11.343871 2.514234 5.016001 0.000000 5.410221 6.703829 6.642300 7.385030 6.919070 8.396793 8.285778 6.380447 9.618786 9.092883 8.618919 7.088543 5.423538 10.102151 9.680285 4.720541 10.381519 3.450030 3.923822 2.178195 3.441854 1.095782 2.180399 6.237416 7.882638 7.975701 8.834942 10.153433 9.446123 10.384613 9.092849 8.241654 7.244813 8.120353 6.563005 5.635956 4.471597 5.509297 10.814467 10.104630 4.783800 5.545770 11.275759 5.019600 2.507626 4.348071 0.000000 6.169626 6.608326 6.950703 7.800012 7.558509 8.406070 8.968361 6.687136 9.716095 9.622370 9.636471 7.564584 5.498789 10.802569 10.818289 5.449341 11.365203 3.936687 3.443835 3.441514 2.181781 2.180738 1.095940 7.210880 8.603649 7.741253 8.716311 10.441525 9.626918 10.259140 9.348469 9.391211 7.445500 8.654091 7.362130 5.383025 4.937274 5.319266 11.402431 11.430334 5.948659 5.948233 12.337783 4.353547 4.347490 2.512711 2.512414 0.000000 C20H25NO2 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 0 286.2194999999998 AuxInfo=1/0/N:9,12,13,6,23,17,21,22,14,15,19,20,10,11,16,5,18,7,8,4,3,2,1/E:(2,3)(7,8)(9,10)(11,12)(13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,22.1/rA:48OO1NCCCC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s4;s1s2s4;s6;s7;s7;s3;s3;s10;s11;s1;s14s15;s16;s18;s18;s19;s20;s21s22;s5;s5;s6;s6;s9;s9;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s16;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074715 0.1621261 0.1402523 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= 17766 NPrTT= 89811 LenC2= 15704 LenP2D= 48946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.47D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 270 270 270 270 270 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -980.583698400378 -980.722600017012 -0.138901616634 -980.800945301842 -0.078345284830 -980.025207160687 0.775738141155 -980.926122603637 -0.900915442949 -980.979362750968 -0.053240147332 -980.997049372446 -0.017686621478 -980.997501138829 -0.000451766383 -980.997601378157 -0.000100239328 -980.997613535234 -0.000012157077 -980.998032585606 -0.000419050372 -980.998033296870 -0.000000711264 -980.998033189099 0.000000107771 -980.998033699982 -0.000000510883 -980.998033770270 -0.000000070288 -980.998033773211 -0.000000002942 -980.998033773801 -0.000000000589 -980.998033773843 -0.000000000042 -980.998033773848 -0.000000000005 -980.998033774 19 9.759016583507e+02 -6.180490185771e+03 2.274838249874e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945390. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.91D+02 7.12D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 1.25D+02 2.35D+00. 144 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 4.16D-01 4.88D-02. 144 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 9.93D-05 8.30D-04. 80 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.29D-08 7.43D-06. 5 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.05D-12 9.42D-08. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 5.98D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 664 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.614 -38.053 191.289 -5.793 -0.290 207.022 414.788 -88.153 313.324 -22.254 -10.252 455.391 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6140.800S 2017-04-17T03:53:43.000+02:00 -18.80091 -18.75684 -13.98658 -10.02322 -9.95645 -9.92997 -9.91997 -9.91848 -9.91740 -9.91258 -9.91229 -9.91194 -9.91042 -9.90845 -9.90758 -9.90500 -9.90436 -9.90403 -9.90301 -9.90052 -9.90039 -9.88141 -9.86902 -1.00204 -0.92442 -0.83337 -0.78327 -0.77952 -0.73651 -0.70611 -0.67884 -0.67341 -0.66671 -0.65078 -0.63495 -0.62998 -0.60181 -0.55226 -0.55078 -0.54504 -0.53913 -0.52356 -0.51405 -0.48317 -0.46544 -0.46184 -0.44268 -0.42563 -0.42212 -0.41666 -0.41625 -0.40717 -0.39739 -0.39591 -0.39060 -0.38469 -0.37818 -0.37422 -0.36973 -0.36882 -0.36084 -0.34915 -0.34170 -0.33690 -0.32915 -0.32737 -0.31944 -0.31639 -0.31378 -0.31157 -0.30929 -0.30452 -0.29747 -0.29537 -0.29213 -0.27659 -0.27061 -0.25433 -0.23310 -0.23098 -0.22600 -0.22387 -0.21223 -0.15667 -0.05282 -0.05117 -0.04266 -0.03712 -0.02462 0.05317 0.07102 0.08481 0.08905 0.09187 0.09837 0.10208 0.10536 0.11128 0.11790 0.11939 0.12747 0.12964 0.13359 0.13572 0.13934 0.14019 0.14160 0.15205 0.15305 0.15602 0.16223 0.16274 0.16753 0.17333 0.17878 0.18172 0.18430 0.18934 0.19062 0.19525 0.20481 0.21161 0.21665 0.21709 0.22135 0.22564 0.23150 0.23858 0.24028 0.24731 0.25337 0.25610 0.26611 0.27150 0.27484 0.27761 0.28331 0.28458 0.29622 0.30122 0.30884 0.31404 0.31794 0.32603 0.32891 0.33505 0.33878 0.34268 0.34850 0.35178 0.35689 0.36123 0.36356 0.36707 0.37015 0.37461 0.37971 0.38186 0.38840 0.39279 0.39519 0.40618 0.41057 0.41393 0.41924 0.42047 0.43088 0.43544 0.43897 0.44252 0.45221 0.45729 0.46835 0.46993 0.47940 0.48453 0.49535 0.49825 0.51382 0.51661 0.53148 0.54168 0.54547 0.56964 0.57556 0.59195 0.59657 0.61235 0.61415 0.62148 0.62610 0.63542 0.63938 0.65276 0.65782 0.66445 0.68496 0.69594 0.71267 0.71838 0.74869 0.75910 0.77991 0.81490 0.82018 0.84424 0.85388 0.87843 0.88396 0.88790 0.91099 0.91568 0.92090 0.93213 0.94016 0.95091 0.95617 0.98436 0.98895 1.00351 1.00773 1.02072 1.02152 1.02706 1.05139 1.05921 1.06827 1.07020 1.09461 1.10653 1.12053 1.12585 1.13614 1.14296 1.15350 1.16131 1.17472 1.17738 1.19249 1.20566 1.22836 1.23539 1.25451 1.27026 1.27780 1.30639 1.33397 1.36053 1.37005 1.39263 1.42084 1.49405 1.50158 1.52224 1.58655 1.78396 1.83525 22.30183 22.33477 22.49201 22.52022 22.54450 22.54996 22.56267 22.57985 22.59471 22.60120 22.61180 22.63962 22.65135 22.66080 22.67093 22.69068 22.70858 22.75249 22.77183 22.78912 31.56359 41.54908 41.59621 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O 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 -0.251180 -0.249381 -0.097437 0.112811 -0.470043 -0.374309 0.423235 0.188054 -0.737588 -0.371514 -0.402575 -0.621104 -0.629967 -0.256979 -0.250952 -0.482438 -0.244906 0.474884 -0.374143 -0.390780 -0.229896 -0.227207 -0.233097 0.227616 0.214453 0.236404 0.212871 0.226808 0.235889 0.212895 0.248882 0.246876 0.221818 0.221698 0.190460 0.210358 0.207914 0.250988 0.225155 0.223118 0.223265 0.238037 0.228128 0.270775 0.235267 0.229469 0.227367 0.230002 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 O O N C C C C C C C C C C C C C C C C C C C C -0.251180 -0.249381 -0.097437 0.112811 -0.027975 0.074965 0.423235 0.188054 -0.061996 -0.122632 -0.155699 0.012873 0.039293 -0.031824 -0.027834 -0.021136 -0.016778 0.474884 -0.103368 -0.155513 -0.000427 0.000160 -0.003095 0.00000 -4.06342186e-01 4.82229282e-02 -8.89069364e-01 2.67613555e+02 -3.80527310e+01 1.91288849e+02 -5.79296669e+00 -2.90058794e-01 2.07021778e+02 -10.9247 -6.3339 -0.0010 -0.0009 -0.0008 6.0958 19.5164 28.3337 31.5369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1801 28.2833 31.4715 36.3274 54.7811 61.9878 76.2325 83.5376 97.6762 109.3433 143.3528 166.8904 193.0510 213.7518 218.8760 239.1016 242.9624 249.8375 260.1826 293.1167 307.2108 325.2224 339.4741 356.4914 385.4873 397.8917 402.6528 403.4034 444.5071 461.6257 498.4725 526.8295 564.8739 597.7477 616.8487 617.4927 655.7708 696.3313 702.7543 705.2733 730.0565 754.6460 761.3310 771.5112 813.4432 817.3231 825.9900 849.2102 859.2110 884.7773 907.3262 923.7039 938.0868 971.8186 974.9008 983.4407 988.2252 990.1491 991.9818 993.9172 1001.4781 1005.6307 1027.0689 1028.2770 1032.2265 1047.3621 1081.2221 1088.3389 1089.7506 1091.3026 1093.8946 1126.0048 1138.5209 1171.8245 1173.4789 1175.9141 1182.8723 1188.6789 1201.1521 1205.9612 1221.0493 1233.2712 1262.5619 1284.6968 1313.5286 1325.3099 1330.0323 1341.3570 1344.0577 1366.6473 1377.7068 1383.1632 1385.4926 1420.1644 1433.1345 1442.3954 1443.3804 1451.1683 1459.9259 1460.7539 1463.2556 1473.7219 1476.4024 1478.2388 1485.0062 1485.7707 1487.5822 1496.5992 1588.6481 1594.0032 1601.1811 1612.2534 1614.7541 2853.2648 2883.9962 2897.8382 2980.9755 3013.8437 3020.3264 3028.8693 3032.1826 3036.8559 3064.5055 3073.0145 3074.2141 3083.0210 3089.8686 3110.9075 3119.3205 3121.4636 3127.6881 3129.0424 3139.6375 3142.4420 3150.4573 3155.0980 3164.5653 3166.2516 4.3045 4.7122 3.7058 4.1880 3.1756 4.2779 2.5412 4.4787 3.3750 5.6327 3.4445 2.9150 2.4440 1.9449 3.0960 1.2791 2.1163 2.1110 1.7620 3.0627 4.0410 2.4243 3.1306 4.1600 2.3029 2.6123 2.7243 2.8005 2.4145 2.8529 4.2051 3.6817 4.0937 4.4832 6.2972 6.3004 3.9713 4.1014 1.7769 1.9541 2.0648 2.2674 2.1691 2.2402 2.9358 3.6180 3.5817 1.2501 1.2531 3.5730 1.9814 1.7689 1.5219 1.7461 1.4391 1.4428 2.9383 5.0831 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