Gaussian 09 GINC-KIMIK2022 CBGUSER 000065829 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25354.inp" -scrdir="/scratch/" chk=000065829.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065829 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 12 21 44 21 11 34 35 7 8 11 22 9 10 12 23 9 24 25 10 26 27 28 29 30 31 32 33 13 14 15 17 36 18 37 17 18 19 38 39 20 40 41 21 42 43 1.2289 1.3557 0.981 1.2245 1.4545 1.0191 1.0192 1.5346 1.5346 1.5276 1.0995 1.5288 1.5289 1.4977 1.0963 1.5271 1.0977 1.0962 1.5274 1.0966 1.0977 1.0984 1.0945 1.0973 1.0984 1.0959 1.0961 1.4903 1.377 1.3773 1.395 1.084 1.3949 1.0857 1.3949 1.395 1.4915 1.0869 1.0868 1.5331 1.0986 1.0987 1.5097 1.096 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 11 11 34 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 4 4 4 5 5 32 1 1 6 12 12 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 20 20 40 19 19 19 21 21 42 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 44 34 35 35 8 11 22 11 22 22 10 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 6 13 13 14 15 15 17 36 36 18 37 37 18 19 19 16 38 38 16 39 39 20 40 41 40 41 41 21 42 43 42 43 43 3 20 20 111.9289 109.4616 109.7963 106.2876 110.8561 110.6684 108.2164 110.6687 107.6887 108.6343 111.4385 109.8814 110.3549 109.2682 106.7501 109.0718 111.6496 109.9835 110.8272 109.12 108.2481 106.8716 111.6827 109.9528 109.9035 109.1967 109.1821 106.795 111.5346 109.8508 112.0453 109.1958 107.9988 106.0273 111.5524 110.3639 110.5433 109.1052 108.5478 106.5801 110.8782 109.1145 108.9001 110.5706 110.0055 107.2846 120.8842 120.0261 119.0897 118.711 118.6978 122.5912 118.7068 123.4418 117.8396 118.7096 122.0326 119.2569 119.9961 119.9943 120.0096 120.0018 119.3185 120.6795 119.9945 119.303 120.7023 113.7249 109.4367 109.239 109.632 109.6869 104.7333 111.6655 110.1061 109.9465 108.0852 108.2846 108.6735 123.2788 112.9013 123.8059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 44 44 34 34 34 35 35 35 8 8 8 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 8 8 8 22 22 22 10 10 10 12 12 12 23 23 23 9 9 9 12 12 12 23 23 23 9 9 10 10 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 6 6 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 18 18 19 19 17 17 19 19 17 17 17 18 18 18 16 16 16 40 40 40 41 41 41 19 19 42 42 43 43 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 3 20 5 32 33 5 32 33 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 4 32 33 4 32 33 4 32 33 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 1 13 1 13 1 13 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 14 15 14 15 17 36 17 36 18 37 18 37 16 38 16 38 16 39 16 39 14 38 14 38 15 39 15 39 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 2 3 2 3 2 3 0.495 179.1791 176.5052 -61.4769 55.333 60.1886 -177.7935 -60.9836 54.7959 -66.4911 175.556 177.986 56.6989 -61.2539 -63.0883 175.6246 57.6718 -54.7328 -176.1179 66.6 -177.9226 60.6922 -56.5899 63.4724 -57.9127 -175.1948 61.0252 -60.1383 -178.4565 -175.6765 63.1601 -55.1581 -57.6473 -178.8107 62.8711 54.6778 -66.5381 175.8883 175.9423 54.7263 -62.8473 -63.7417 175.0423 57.4687 -54.6062 -176.0708 66.2742 -176.2273 62.3081 -55.3469 65.9531 -55.5115 -173.1666 -121.0791 58.8972 1.4784 -178.5453 117.8307 -62.193 -55.0242 66.5721 -178.5613 66.7625 -171.6411 -56.7745 -177.2776 -55.6813 59.1854 54.8907 177.0828 -67.1477 176.7128 -61.0951 54.6745 -66.8593 55.3328 171.1024 -150.0257 29.9557 29.9978 -150.0208 179.9913 1.2737 0.0107 -178.7069 -179.9863 0.3658 -0.0056 -179.6536 -0.0178 -179.8595 178.7721 -1.0696 0.0077 -179.801 179.6656 -0.1431 0.0203 179.8598 179.9672 -0.1933 -0.0151 179.7909 -179.962 -0.156 -89.953 33.021 147.1502 89.9939 -147.0321 -32.9029 -178.5202 -58.4456 61.2613 58.6129 178.6875 -61.6056 -55.8693 64.2054 -176.0878 -178.0653 0.6107 60.68 -120.644 -56.8768 121.7991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12018 LenP2D= 37778. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.85D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00263 0.00337 0.00394 0.00519 0.00583 0.00654 0.00672 0.00875 0.00969 0.01633 0.01882 0.01958 0.01989 0.02100 0.02163 0.02181 0.02216 0.02271 0.02283 0.02334 0.02649 0.02768 0.03462 0.03647 0.03698 0.03805 0.03977 0.04274 0.04292 0.04431 0.04561 0.04655 0.04822 0.04868 0.04970 0.05188 0.05490 0.05557 0.05587 0.05655 0.05760 0.06109 0.07077 0.08148 0.08185 0.08217 0.08289 0.08639 0.09026 0.09129 0.09428 0.09696 0.12127 0.12719 0.12791 0.13209 0.13440 0.15327 0.15575 0.15865 0.15985 0.15998 0.16009 0.16033 0.16105 0.16337 0.18148 0.20204 0.21338 0.21929 0.22035 0.22157 0.22936 0.23884 0.24419 0.24838 0.24989 0.25090 0.25259 0.27387 0.27756 0.28259 0.29058 0.29178 0.29623 0.29723 0.30058 0.31011 0.31301 0.32595 0.33245 0.33704 0.33808 0.33831 0.33863 0.33882 0.33899 0.33951 0.34011 0.34049 0.34071 0.34104 0.34119 0.34148 0.34196 0.34327 0.34538 0.35142 0.35174 0.35320 0.35587 0.37113 0.37843 0.42467 0.43684 0.44467 0.44551 0.45972 0.46423 0.49198 0.49837 0.50504 0.51447 0.89770 0.92967 RFO step: Lambda=-6.51406728D-08. 1 2 3 0.00145853 0.00000169 0.00000000 0.00000063 0.00000010 0.00000010 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2.39867 2.65286 1.88208 2.36263 2.79519 1.93592 1.93840 2.92230 2.92558 2.92121 2.10585 2.95876 2.92552 2.89730 2.09622 2.91859 2.10091 2.08860 2.92062 2.09473 2.10044 2.09517 2.09201 2.09193 2.09038 2.09467 2.11352 2.84751 2.68530 2.68698 2.66463 2.06885 2.65735 2.06956 2.68123 2.68513 2.87281 2.07312 2.07323 2.92722 2.08801 2.08792 2.86542 2.09116 2.09158 1.90630 1.99793 1.97962 1.94817 1.92229 1.95310 1.87948 1.94708 1.87504 1.88344 1.92614 1.90517 1.87444 1.94964 1.89302 1.91386 1.94995 1.89711 1.90693 1.91025 1.93329 1.86398 1.95122 1.92148 1.90127 1.91136 1.91494 1.86138 1.93771 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0.00000 0.00001 0.00008 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00011 0.00021 0.00006 -0.00009 -0.00003 0.00000 0.00008 0.00000 0.00004 -0.00002 0.00006 0.00002 0.00000 -0.00009 0.00003 0.00000 0.00011 -0.00002 0.00001 -0.00005 0.00049 0.00041 0.00052 0.00003 0.00004 0.00001 -0.00009 0.00006 -0.00005 0.00002 0.00019 0.00011 0.00001 -0.00003 -0.00029 0.00004 -0.00006 0.00008 -0.00001 0.00000 -0.00006 0.00003 0.00009 0.00001 -0.00004 -0.00008 -0.00001 0.00005 0.00005 -0.00002 -0.00006 -0.00003 0.00000 -0.00005 -0.00009 -0.00001 0.00000 0.00009 0.00007 0.00014 0.00012 0.00023 -0.00022 -0.00021 -0.00008 0.00020 -0.00003 -0.00017 -0.00005 0.00002 0.00003 0.00000 -0.00007 0.00007 -0.00003 0.00009 -0.00007 -0.00001 -0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00026 -0.00007 -0.00016 -0.00005 0.00002 -0.00001 -0.00009 0.00015 0.00010 -0.00004 -0.00017 0.00004 0.00004 -0.00015 0.00011 -0.00017 -0.00004 0.00009 -0.00003 0.00008 -0.00151 -0.00162 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-0.00123 -0.00130 -0.00116 2.39859 2.65297 1.88211 2.36260 2.79472 1.93576 1.93825 2.92230 2.92547 2.92139 2.10588 2.95865 2.92562 2.89745 2.09626 2.91862 2.10090 2.08861 2.92070 2.09474 2.10046 2.09518 2.09203 2.09191 2.09037 2.09471 2.11363 2.84773 2.68536 2.68689 2.66460 2.06885 2.65743 2.06955 2.68127 2.68511 2.87287 2.07314 2.07323 2.92712 2.08803 2.08793 2.86553 2.09114 2.09159 1.90625 1.99842 1.98003 1.94868 1.92232 1.95314 1.87949 1.94699 1.87510 1.88339 1.92616 1.90536 1.87455 1.94965 1.89299 1.91357 1.94999 1.89705 1.90701 1.91024 1.93329 1.86393 1.95124 1.92157 1.90128 1.91132 1.91486 1.86138 1.93776 1.89105 1.92659 1.91477 1.92543 1.86655 1.94805 1.91300 1.89505 1.92531 1.92419 1.85574 1.94490 1.88156 1.98230 1.89841 1.89141 1.86198 2.10132 2.09001 2.09122 2.15378 2.06296 2.06644 2.10434 2.10095 2.07787 2.10870 2.05569 2.11878 2.06292 2.10908 2.11084 2.11322 2.08714 2.08276 2.11077 2.08994 2.08243 1.94221 1.93249 1.93077 1.89859 1.89900 1.85844 1.96323 1.93840 1.93716 1.89012 1.88839 1.84156 2.12921 1.93521 2.21876 0.00060 3.14105 -2.88046 -0.79852 1.26062 1.13792 -3.06332 -1.00419 0.98153 -1.12818 3.12707 -3.12526 1.04821 -0.97972 -1.05821 3.11527 1.08734 -0.97149 -3.10013 1.14766 3.13178 1.00314 -1.03226 1.07098 -1.05766 -3.09306 1.10276 -0.96913 -2.98703 -3.01781 1.19349 -0.82441 -0.96199 -3.03388 1.23141 0.96319 -1.14060 3.10408 3.11238 1.00858 -1.02992 -1.09722 3.08217 1.04367 -0.95839 -3.09666 1.16619 -3.08156 1.06335 -0.95698 1.09067 -1.04760 -3.06793 -1.66563 1.43752 0.46950 -2.71053 2.56844 -0.61159 -0.98669 1.10301 -3.12825 1.11532 -3.07816 -1.02623 -3.11721 -1.02751 1.02442 0.97597 3.10718 -1.13168 3.11049 -1.04149 1.00283 -1.13531 0.99590 3.04022 -3.12763 0.00914 0.05215 -3.09426 3.13576 0.00226 -0.00100 -3.13450 -3.13507 0.00027 0.00195 3.13729 -0.00058 -3.12994 3.13303 0.00367 -0.00133 3.12977 -3.13644 -0.00534 0.00122 3.13061 3.11484 -0.03896 -0.00027 -3.13141 -3.11386 0.03818 -1.53607 0.57780 2.63390 1.57678 -2.59254 -0.53643 3.13457 -1.02690 1.01598 1.00097 3.12269 -1.11761 -1.01691 1.10481 -3.13549 3.12976 -0.01305 0.98077 -2.16203 -1.00724 2.13313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000011 0.007560 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.774444e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 12 21 44 21 11 34 35 7 8 11 22 9 10 12 23 9 24 25 10 26 27 28 29 30 31 32 33 13 14 15 17 36 18 37 17 18 19 38 39 20 40 41 21 42 43 1.2693 1.4038 0.996 1.2502 1.4792 1.0244 1.0258 1.5464 1.5481 1.5458 1.1144 1.5657 1.5481 1.5332 1.1093 1.5445 1.1118 1.1052 1.5455 1.1085 1.1115 1.1087 1.107 1.107 1.1062 1.1085 1.1184 1.5068 1.421 1.4219 1.4101 1.0948 1.4062 1.0952 1.4188 1.4209 1.5202 1.0971 1.0971 1.549 1.1049 1.1049 1.5163 1.1066 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 21 11 11 34 7 7 7 8 8 11 9 9 9 10 10 12 5 5 5 9 9 24 5 5 5 10 10 26 6 6 6 7 7 28 6 6 6 8 8 30 4 4 4 5 5 32 1 1 6 12 12 14 13 13 17 13 13 18 17 17 18 14 14 16 15 15 16 16 16 16 20 20 40 19 19 19 21 21 42 2 2 3 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 44 34 35 35 8 11 22 11 22 22 10 12 23 12 23 23 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 5 32 33 32 33 33 6 13 13 14 15 15 17 36 36 18 37 37 18 19 19 16 38 38 16 39 39 20 40 41 40 41 41 21 42 43 42 43 43 3 20 20 109.2227 114.4728 113.424 111.6216 110.1392 111.9046 107.6863 111.5596 107.432 107.9129 110.36 109.1584 107.3975 111.7064 108.4623 109.6564 111.7238 108.6961 109.2589 109.4494 110.7694 106.7985 111.7966 110.0928 108.9345 109.5127 109.7182 106.6494 111.0225 108.3461 110.3865 109.7115 110.3204 106.9455 111.6177 109.612 108.5791 110.312 110.243 106.3221 111.4261 107.7988 113.5645 108.7837 108.3819 106.6883 120.3854 119.7503 119.8276 123.4052 118.1976 118.3967 120.5696 120.3797 119.0491 120.8212 117.7768 121.401 118.1969 120.8441 120.9388 121.0789 119.5855 119.332 120.9367 119.7453 119.3153 111.265 110.7275 110.634 108.784 108.8034 106.4812 112.49 111.0532 110.9849 108.2981 108.2063 105.5114 121.9928 110.8879 127.1193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 44 44 34 34 34 35 35 35 8 8 8 11 11 11 22 22 22 7 7 7 11 11 11 22 22 22 7 7 7 8 8 8 22 22 22 10 10 10 12 12 12 23 23 23 9 9 9 12 12 12 23 23 23 9 9 10 10 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 6 6 12 12 15 15 12 12 14 14 13 13 36 36 13 13 37 37 18 18 19 19 17 17 19 19 17 17 17 18 18 18 16 16 16 40 40 40 41 41 41 19 19 42 42 43 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 21 21 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 3 20 5 32 33 5 32 33 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 4 32 33 4 32 33 4 32 33 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 1 13 1 13 1 13 6 28 29 6 28 29 6 28 29 6 30 31 6 30 31 6 30 31 14 15 14 15 17 36 17 36 18 37 18 37 16 38 16 38 16 39 16 39 14 38 14 38 15 39 15 39 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 2 3 2 3 2 0.0438 179.971 -165.0429 -45.7501 72.2233 65.2847 -175.4225 -57.4491 56.2441 -64.6351 179.1699 -179.0538 60.067 -56.128 -60.6185 178.5023 62.3073 -55.6632 -177.6236 65.7593 179.4369 57.4764 -59.1406 61.3577 -60.6027 -177.2198 63.2009 -55.5046 -171.1403 -172.8898 68.4047 -47.2311 -55.0997 -173.8052 70.5591 55.1902 -65.349 177.8544 178.3211 57.782 -59.0146 -62.8607 176.6001 59.8035 -54.912 -177.4322 66.8132 -176.5461 60.9338 -54.8208 62.4833 -60.0369 -175.7915 -95.3818 82.412 26.9436 -155.2627 147.2173 -34.9889 -56.5407 63.1872 -179.2432 63.8991 -176.373 -58.8033 -178.6026 -58.8747 58.6949 55.9179 178.0361 -64.8408 178.211 -59.6708 57.4523 -65.0508 57.0675 174.1906 -179.1501 0.5894 3.042 -177.2185 179.6995 0.1664 -0.0394 -179.5726 -179.6585 -0.005 0.0943 179.7478 -0.0359 -179.3408 179.5034 0.1985 -0.0748 179.3231 -179.7156 -0.3177 0.0564 179.363 178.4362 -2.2572 -0.0013 -179.4018 -178.3795 2.22 -88.1403 32.9717 150.7869 90.1949 -148.6931 -30.8779 179.6545 -58.7799 58.2568 57.4113 178.9769 -63.9865 -58.2063 63.3593 -179.6041 179.3939 -0.6836 56.2724 -123.8051 -57.6363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.18679999999983 AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.612202 0.000000 9.197255 2.271376 0.000000 7.229666 12.206547 12.903620 0.000000 4.865050 11.268983 11.602876 2.456244 0.000000 2.375530 9.428649 9.317479 5.247675 2.962657 0.000000 4.707099 9.836844 10.242811 2.951962 1.534623 2.526473 0.000000 4.181223 11.715906 11.756689 3.807397 1.534610 2.527049 2.527250 0.000000 3.429124 8.860654 9.114398 4.370802 2.533058 1.528750 1.527123 2.952465 0.000000 2.661794 10.908122 10.786596 4.989103 2.533735 1.528893 2.952629 1.527354 2.526493 0.000000 6.354840 12.299993 12.742263 1.454546 1.527633 4.366557 2.518659 2.518653 3.881692 3.882199 0.000000 1.228934 8.818242 8.510330 6.595224 4.320598 1.497749 3.840078 3.834496 2.477429 2.468208 5.790525 0.000000 2.358821 7.405929 7.021329 7.417617 5.362487 2.575745 4.508535 5.094906 3.057442 3.869388 6.776559 1.490261 0.000000 3.531564 6.895331 6.487849 7.429170 5.572598 2.954294 4.485318 5.384304 3.270786 4.422557 6.821766 2.467554 1.377049 0.000000 2.831628 6.897578 6.460774 8.417243 6.417359 3.768955 5.590894 6.219569 4.076121 4.902420 7.878858 2.467587 1.377285 2.415852 0.000000 4.974065 4.919051 4.272148 9.381577 7.687180 5.141857 6.506408 7.645061 5.193478 6.562857 8.973051 4.244134 2.753872 2.416096 2.416028 0.000000 4.704910 5.654059 5.129788 8.476567 6.809471 4.325369 5.586905 6.737703 4.424271 5.808761 8.000476 3.746702 2.384851 1.394957 2.789662 1.394885 0.000000 4.204982 5.656944 5.095611 9.354760 7.516558 4.917979 6.508065 7.422241 5.048943 6.181961 8.919031 3.746731 2.385037 2.789805 1.394897 1.394970 2.416039 0.000000 6.439053 3.731442 2.786952 10.592644 9.047032 6.595064 7.783148 9.075881 6.545600 8.038666 10.274997 5.735643 4.245382 3.781988 3.782064 1.491510 2.500087 2.500351 0.000000 7.289215 2.389572 2.415693 10.579725 9.323793 7.209368 7.960224 9.596706 6.833659 8.683993 10.471937 6.505218 5.060286 4.590274 4.590608 2.532831 3.361336 3.361960 1.533147 0.000000 8.726659 1.355719 1.224490 11.974438 10.799417 8.695630 9.408956 11.081794 8.325080 10.176525 11.909737 7.975478 6.511632 5.996437 5.982148 3.860394 4.687980 4.669826 2.517680 1.509685 0.000000 4.821549 11.409773 11.826195 2.676602 1.099487 3.331796 2.149154 2.142253 2.779488 2.775439 2.148464 4.453085 5.541459 5.972006 6.416748 7.905846 7.191559 7.564994 9.276199 9.493562 10.981908 0.000000 3.064371 9.468780 9.237240 5.507329 3.355877 1.096303 2.808282 2.773655 2.169074 2.122618 4.535160 2.125601 2.858246 2.771521 4.203011 5.158162 4.119439 5.191777 6.551547 7.249524 8.686637 3.999164 0.000000 5.171231 9.840152 10.163742 3.281535 2.170555 2.815284 1.097670 2.823640 2.152930 3.376156 2.735938 4.193734 4.724341 4.399732 5.937220 6.538939 5.445980 6.749322 7.755813 7.981103 9.382494 3.062911 2.653661 0.000000 5.489234 9.640782 10.288307 2.634990 2.180110 3.460593 1.096171 3.484301 2.140573 3.939595 2.784458 4.611650 5.097445 5.042462 6.041329 6.811405 5.976071 6.840052 7.985822 7.952107 9.361456 2.477935 3.802737 1.762071 0.000000 4.718101 12.743252 12.769132 4.086977 2.169326 3.469182 3.477982 1.096564 3.940105 2.153294 2.766908 4.614932 5.978601 6.381207 7.025515 8.609856 7.753252 8.291649 10.062229 10.609000 12.102260 2.458273 3.766381 3.827377 4.319488 0.000000 4.669916 11.822609 11.774202 4.108525 2.169561 2.817643 2.823404 1.097720 3.377406 2.153965 2.733851 4.190358 5.320486 5.364659 6.568419 7.736988 6.686675 7.686167 9.125752 9.704262 11.152898 3.057068 2.616788 2.677752 3.833023 1.761553 0.000000 3.366953 8.938588 9.304031 4.539642 2.821039 2.164241 2.154439 3.377817 1.098392 2.824209 4.222439 2.680268 3.301671 3.848663 4.007045 5.427888 4.915568 5.040602 6.770642 6.965913 8.463319 2.619448 3.074418 3.055011 2.433474 4.185827 4.063363 0.000000 3.895744 7.840302 8.153971 4.967067 3.463886 2.188814 2.136078 3.942856 1.094454 3.489410 4.650355 2.775938 2.782646 2.674438 3.759539 4.416365 3.613689 4.476765 5.674601 5.864123 7.335804 3.764669 2.520036 2.434335 2.436133 4.975190 4.191930 1.751601 0.000000 2.651200 11.423198 11.093800 5.897082 3.475840 2.170045 3.941247 2.152651 3.478823 1.097279 4.665711 2.736654 4.145727 4.703112 5.160257 6.840716 6.088262 6.447938 8.316486 9.125597 10.589657 3.773711 2.428042 4.185256 4.974044 2.481685 2.444756 3.829063 4.329482 0.000000 2.537951 11.095707 11.052382 5.166559 2.817156 2.173151 3.380389 2.146292 2.832171 1.098393 4.216131 2.684099 4.120027 4.932108 4.905274 6.835074 6.272283 6.251197 8.316123 8.900091 10.403542 2.610067 3.046031 4.064307 4.188210 2.432136 3.049369 2.688417 3.844787 1.760208 0.000000 6.691381 12.326241 12.694605 2.088192 2.170483 4.533311 2.769674 2.794247 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AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.496625 0.000000 9.411526 2.322426 0.000000 7.211812 13.416598 13.902210 0.000000 4.877958 12.034369 12.252464 2.499611 0.000000 2.435276 9.696086 9.642850 5.358107 3.009811 0.000000 4.655399 10.651564 10.978898 3.043858 1.546412 2.563539 0.000000 4.334961 12.145058 12.080483 3.866918 1.548149 2.558961 2.537070 0.000000 3.304725 9.550149 9.854362 4.450769 2.558270 1.565708 1.544452 2.980258 0.000000 2.830232 11.196421 11.068421 5.057612 2.561696 1.548119 2.977070 1.545524 2.556315 0.000000 6.412994 13.183000 13.429857 1.479153 1.545837 4.448890 2.562150 2.558362 3.936029 3.935575 0.000000 1.269320 8.862149 8.752582 6.729188 4.409907 1.533187 3.902509 3.922547 2.525414 2.550109 5.908724 0.000000 2.404152 7.452796 7.250583 7.740469 5.563842 2.630484 4.739518 5.160738 3.347555 3.917334 6.990391 1.506840 0.000000 3.709002 6.889729 6.632998 7.728635 5.750249 3.055892 4.694780 5.448475 3.557851 4.502246 7.009964 2.578281 1.421000 0.000000 2.812655 6.903409 6.644317 9.005619 6.826222 3.914122 6.044276 6.403108 4.572041 5.034084 8.299176 2.513387 1.421889 2.441885 0.000000 5.091724 4.939260 4.401584 10.076593 8.134053 5.336267 7.042725 7.821753 5.781028 6.705983 9.437489 4.370963 2.865206 2.463119 2.459840 0.000000 4.862867 5.667808 5.257904 8.957442 7.099271 4.465783 5.950223 6.833214 4.856900 5.902931 8.303129 3.862400 2.458783 1.410062 2.814587 1.418847 0.000000 4.218794 5.689616 5.277534 10.075743 7.991799 5.088662 7.060091 7.612240 5.639312 6.314703 9.412559 3.817958 2.459287 2.818484 1.406208 1.420911 2.436657 0.000000 6.578951 3.785691 2.896126 11.405246 9.561294 6.824054 8.398260 9.284020 7.193909 8.208950 10.814666 5.890787 4.385153 3.856920 3.854513 1.520227 2.556558 2.559529 0.000000 7.262225 2.405797 2.480008 11.641163 10.014548 7.478405 8.725759 9.963203 7.540913 8.946120 11.237592 6.591131 5.134144 4.601617 4.612886 2.533509 3.368501 3.389919 1.549016 0.000000 8.744380 1.403833 1.250249 13.042927 11.478083 8.962955 10.160756 11.427275 9.022641 10.430461 12.662285 8.086459 6.613989 6.027795 6.039846 3.888956 4.715349 4.736304 2.548646 1.516315 0.000000 4.729711 12.292234 12.622564 2.692437 1.114367 3.357951 2.163396 2.161534 2.779566 2.785362 2.165892 4.520787 5.792833 6.196499 6.922495 8.463121 7.558555 8.160844 9.917631 10.303331 11.792658 0.000000 3.272257 9.522797 9.313022 5.603243 3.378866 1.109269 2.795734 2.805271 2.172676 2.171362 4.601493 2.173778 2.759693 2.704220 4.149381 5.116402 4.055958 5.130211 6.535963 7.287627 8.717425 4.013106 0.000000 5.179984 10.517885 10.719637 3.422444 2.174759 2.831773 1.111752 2.800609 2.182840 3.374372 2.794014 4.235158 4.852226 4.511151 6.238535 6.913388 5.683448 7.128236 8.199435 8.591735 9.972430 3.081415 2.607452 0.000000 5.411100 10.765715 11.309515 2.666766 2.177252 3.530429 1.105238 3.493878 2.194881 3.986637 2.768760 4.713570 5.448937 5.353146 6.682723 7.575949 6.503939 7.632149 8.862819 9.009388 10.412512 2.499308 3.807016 1.779825 0.000000 4.912710 13.184036 13.078111 4.123536 2.191942 3.514234 3.502901 1.108485 3.984955 2.182166 2.788611 4.724704 6.052888 6.450062 7.213089 8.772885 7.839215 8.474155 10.250526 10.974862 12.445143 2.499552 3.814355 3.814335 4.341178 0.000000 4.900214 12.086923 11.894627 4.187050 2.179208 2.846096 2.814170 1.111505 3.399066 2.187070 2.785055 4.271578 5.294483 5.331153 6.614461 7.745948 6.645779 7.709036 9.147989 9.898399 11.313547 3.081912 2.638699 2.619509 3.811916 1.780507 0.000000 3.098416 9.840891 10.283569 4.586014 2.829215 2.184830 2.183961 3.381086 1.108716 2.821097 4.249617 2.725033 3.709636 4.229532 4.705099 6.216221 5.488617 5.860664 7.638577 7.892398 9.390391 2.591572 3.081887 3.099995 2.525841 4.205316 4.070352 0.000000 3.709446 8.550069 8.958718 5.100112 3.518580 2.210111 2.190523 3.988475 1.107044 3.520434 4.746297 2.766138 3.069430 2.998688 4.250881 5.086341 4.133692 5.112662 6.411996 6.626263 8.083335 3.790057 2.510882 2.516952 2.533185 5.035867 4.231230 1.780527 0.000000 2.966645 11.461653 11.115498 5.987960 3.521399 2.184621 3.979951 2.191326 3.517634 1.107000 4.743680 2.803044 4.058008 4.684535 5.063309 6.748809 6.020728 6.316781 8.231117 9.133275 10.584943 3.798695 2.501158 4.195472 5.031552 2.522736 2.510710 3.830301 4.364927 0.000000 2.554329 11.484890 11.476392 5.216536 2.853160 2.170613 3.399744 2.189829 2.832244 1.106181 4.269580 2.737994 4.235425 5.065663 5.155255 7.098922 6.451455 6.519382 8.618547 9.274811 10.780978 2.622127 3.078612 4.066954 4.236970 2.507027 3.104477 2.645940 3.838546 1.771262 0.000000 6.812096 13.038505 13.194305 2.102120 2.172957 4.612582 2.757374 2.858533 4.204742 4.270890 1.108451 6.136485 7.062429 6.876569 8.437321 9.327328 8.098233 9.454856 10.643632 11.105947 12.482338 3.079023 4.495568 2.527295 3.042220 3.226631 2.635459 4.762629 4.871854 4.965194 4.840405 0.000000 6.776523 14.112901 14.271705 2.182088 2.175065 4.994103 3.510289 2.685592 4.726185 4.149078 1.118426 6.414362 7.611977 7.741998 8.885735 10.173692 9.076262 10.065131 11.588005 12.096884 13.538948 2.554408 5.184149 3.757685 3.819233 2.449552 2.966590 4.948316 5.640508 4.801573 4.402009 1.786491 0.000000 8.192580 14.080588 14.578046 1.024443 3.409524 6.247499 3.884138 4.662048 5.357632 5.953140 2.119633 7.658999 8.616186 8.500848 9.912574 10.859027 9.684435 10.940117 12.146490 12.363153 13.729345 3.693996 6.383285 4.059779 3.456240 4.851845 4.823391 5.564112 5.930297 6.830320 6.178372 2.374472 2.619600 0.000000 7.213584 13.746358 14.313597 1.025756 2.799014 5.637927 3.480451 4.181252 4.684119 5.236117 2.108644 6.894181 7.996507 8.142113 9.177785 10.429929 9.400784 10.306896 11.789745 11.984560 13.411899 2.562134 6.061354 4.102113 3.040340 4.307977 4.723483 4.573062 5.393648 6.201011 5.176925 2.988997 2.519189 1.695897 0.000000 4.077564 7.580036 7.371783 6.928458 5.056849 2.703114 3.957921 4.812724 3.104737 4.135347 6.188118 2.821730 2.188907 1.094787 3.441842 3.445182 2.164709 3.913100 4.720499 5.395590 6.771605 5.653130 2.069848 3.591346 4.647462 5.861582 4.559265 3.994587 2.591169 4.404745 4.858973 5.946907 6.955429 7.638330 7.438282 0.000000 2.437747 7.632266 7.423834 9.235799 7.004186 4.195395 6.401298 6.536752 4.892284 5.065605 8.527593 2.668535 2.161609 3.424301 1.095163 3.459351 3.909519 2.186685 4.744355 5.439990 6.822115 6.948559 4.646750 6.744933 7.041133 7.229224 6.893967 4.807550 4.751092 5.052301 4.974310 8.788417 9.024976 10.189253 9.299454 4.335840 0.000000 5.835184 5.519491 5.055971 9.174367 7.492326 5.099262 6.264327 7.289481 5.377971 6.540834 8.556360 4.747499 3.448742 2.172391 3.911594 2.177534 1.097050 3.432592 2.758183 3.438840 4.587528 8.061440 4.516425 5.829876 6.758625 8.326789 6.967080 6.126712 4.583326 6.678235 7.192351 8.223768 9.377464 9.813898 9.709236 2.483288 5.006469 0.000000 4.861771 5.557900 5.090936 11.050023 8.952334 6.050941 8.060782 8.555692 6.600049 7.194317 10.403926 4.683763 3.449899 3.915547 2.170696 2.179251 3.432195 1.097104 2.761918 3.474761 4.624413 9.048063 6.163400 8.183715 8.608149 9.370507 8.703245 6.713172 6.094081 7.149831 7.301567 10.491377 11.030717 11.935900 11.229322 5.010146 2.521207 4.341090 0.000000 7.194323 4.068874 2.803296 11.604994 9.810134 7.147546 8.632738 9.493276 7.560652 8.526822 10.972934 6.383562 4.893800 4.107504 4.596423 2.172774 2.720766 3.418267 1.104925 2.173143 2.766357 10.277630 6.693798 8.293314 9.122623 10.472874 9.228588 8.136337 6.773192 8.505149 9.057238 10.691615 11.751694 12.285531 12.075198 4.797731 5.556162 2.521098 3.738706 0.000000 6.891935 4.067260 2.821850 12.245704 10.292845 7.442795 9.213841 9.915196 7.938403 8.739831 11.601431 6.363239 4.892876 4.602988 4.098555 2.171560 3.421377 2.713210 1.104882 2.173363 2.772858 10.601427 7.210841 9.063175 9.727345 10.828020 9.813603 8.313758 7.232826 8.665021 9.091992 11.469495 12.320735 13.021390 12.592461 5.543240 4.819818 3.745961 2.507144 1.770399 0.000000 6.957826 2.623656 3.180937 11.625176 9.985994 7.453590 8.732428 9.983588 7.450893 8.888325 11.275305 6.441624 5.062771 4.807695 4.353622 2.792207 3.783447 3.194230 2.203531 1.106593 2.139481 10.155853 7.427307 8.739190 8.974714 10.966992 10.041658 7.648484 6.565594 9.120363 9.086484 11.251782 12.120901 12.397035 11.876606 5.687364 5.022109 4.107216 3.087891 3.101901 2.548350 0.000000 7.246968 2.632767 3.172663 10.941566 9.480137 7.150608 8.109887 9.557258 7.038676 8.670567 10.620954 6.452261 5.054702 4.329239 4.815229 2.787163 3.159687 3.802332 2.202833 1.106816 2.138451 9.808741 6.919893 7.932427 8.308475 10.608796 9.464581 7.445609 6.047514 8.960591 9.042204 10.452322 11.535143 11.615793 11.319164 4.958491 5.721739 3.031867 4.141714 2.551351 3.101694 1.762012 0.000000 10.445838 0.995956 2.397142 14.360869 12.996082 10.648768 11.606084 13.091928 10.524360 12.147776 14.127155 9.813239 8.384937 7.795332 7.809282 5.783851 6.527990 6.549729 4.512215 3.274071 1.970618 13.272510 10.441795 11.439974 11.717727 14.132928 13.003872 10.831427 9.520550 12.386539 12.453580 13.954195 15.061318 15.006285 14.707287 8.473209 8.528071 6.313291 6.351854 4.667545 4.668928 3.541413 3.547310 0.000000 0.6969656 0.0889402 0.0825162 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 11769 LenP2D= 36872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.32D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.298859282601 -940.470257794378 -0.171398511777 -940.631264000848 -0.161006206471 -939.467879933792 1.163384067056 -940.678205764747 -1.210325830954 -940.797155258001 -0.118949493254 -940.799717962561 -0.002562704560 -940.800038898388 -0.000320935827 -940.800096064417 -0.000057166028 -940.800110273490 -0.000014209073 -940.800141445901 -0.000031172412 -940.800141361672 0.000000084229 -940.800141843315 -0.000000481643 -940.800141959779 -0.000000116464 -940.800142003735 -0.000000043956 -940.800142005421 -0.000000001686 -940.800142005525 -0.000000000103 -940.800142005546 -0.000000000021 -940.800142006 18 9.376249470312e+02 -5.376133845163e+03 1.906770014274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64053903e-01 -1.35106577e+00 -3.59665030e-02 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 8 8 8 7 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 0.011312165 0.047770032 -0.028397939 0.006160181 -0.025980593 -0.017338743 -0.033137784 0.022819119 0.020294759 -0.000614001 -0.017840710 -0.005185771 0.001140218 -0.003829733 0.011638379 0.009570137 0.004392128 -0.001876882 -0.001479983 0.001003460 -0.005894537 -0.000702774 -0.000558579 -0.001487526 -0.000164410 -0.009673660 0.000873781 0.009049227 -0.000338672 0.000804856 0.001981552 0.007371519 -0.001354103 -0.017597094 -0.020782465 0.017852283 0.043555350 0.006434118 -0.002634813 -0.016185604 -0.017293939 0.019899373 -0.021600820 0.008071837 -0.017121710 -0.013400091 -0.005767660 0.001024580 0.005029249 -0.004796858 0.009180464 0.001917348 0.006166133 -0.010460257 -0.012678390 0.005545153 0.006151481 -0.000548084 0.000968213 -0.000172031 0.029018576 0.005870207 -0.000279802 0.000837729 0.000801207 -0.008967958 -0.003069480 -0.005496694 0.008901430 0.001316628 -0.001699793 0.007972318 0.003444518 -0.006297258 -0.001103391 0.007080233 0.002527550 -0.000879865 0.000579167 -0.003023004 0.008228478 0.000748603 0.002927413 -0.006888693 -0.007926529 -0.000027657 0.001521487 -0.001805177 0.005700867 0.000908141 -0.002753787 0.002356348 -0.004899747 -0.003052819 -0.000419227 0.006928857 0.010254806 0.014077254 0.003276429 0.003435958 -0.011867944 0.004559821 -0.003711537 0.001054846 -0.011841099 0.007858389 -0.000500953 0.001950665 0.006698931 0.003834519 -0.001927074 -0.004251327 -0.002882611 0.004816270 -0.006177833 0.001426299 -0.003009452 -0.002499403 -0.002952196 0.004020243 -0.004485547 0.001273121 -0.003082179 0.004024838 -0.003107698 -0.006162847 0.004534827 -0.006199340 -0.001890861 -0.011706153 -0.001054098 0.002053181 0.047770032 0.010819879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.825333843421 -940.825438511283 -0.000104667861 -940.825438424996 0.000000086286 -940.825737451398 -0.000299026402 -940.825735022677 0.000002428721 -940.825738243207 -0.000003220530 -940.825738233765 0.000000009441 -940.825738253777 -0.000000020012 -940.825738254581 -0.000000000804 -940.825738254919 -0.000000000338 -940.825738254936 -0.000000000016 -940.825738254948 -0.000000000013 -940.825738255 12 9.360910769632e+02 -5.299965849314e+03 1.869638099920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.817575 -18.776089 -18.746031 -13.969272 -10.046793 -9.980424 -9.930593 -9.929403 -9.920947 -9.920506 -9.916671 -9.915243 -9.914787 -9.914705 -9.912876 -9.904672 -9.893896 -9.892254 -9.886300 -9.884143 -9.880988 -1.024118 -0.944472 -0.940539 -0.795450 -0.793037 -0.751898 -0.741576 -0.699901 -0.686788 -0.680975 -0.662832 -0.629671 -0.599367 -0.564644 -0.558539 -0.543787 -0.538183 -0.524247 -0.499931 -0.485454 -0.464604 -0.447927 -0.442106 -0.440032 -0.421403 -0.418089 -0.410592 -0.400565 -0.399023 -0.391319 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2.999686 3.011376 2.986358 4.777620 5.177803 5.122324 57.410055 57.405290 57.417102 57.416710 57.408250 57.410727 57.410180 57.411432 57.400458 57.397390 57.379559 57.380485 57.380534 57.385007 57.389644 57.399580 57.382222 80.073361 105.854660 105.843291 105.843562 9.360910769632D+02 PT5777.700S 2017-05-31T08:02:21.000+02:00 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 O O O N 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 -0.181495 -0.391720 -0.218758 -0.523936 0.022415 -0.123917 -0.440955 -0.490385 -0.492547 -0.482684 -0.518456 0.021057 0.380406 -0.397855 -0.400088 0.514715 -0.451469 -0.426695 -0.571496 -0.499703 0.173228 0.201095 0.231700 0.190518 0.241154 0.206551 0.196319 0.217294 0.238541 0.221372 0.227860 0.218436 0.199617 0.262167 0.247425 0.252615 0.274821 0.245769 0.246593 0.235336 0.237970 0.264171 0.262346 0.380666 0.00000 -9.98042 -9.93059 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22.66155 22.68824 22.69391 22.69777 22.72345 22.72617 22.78383 31.47328 41.44428 41.51285 41.56108 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 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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 H 1S 2S 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|23 H 1S|2S|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 1.13253 0.85915 0.97546 0.86528 1.33638 1.01666 1.01302 0.44252 0.29052 0.28577 1.13238 0.85936 0.95535 0.88938 1.07191 1.15879 1.21123 0.28346 0.39913 0.45241 1.13255 0.85916 0.97830 0.85403 1.20417 1.11789 1.05124 0.34980 0.37399 0.30935 1.15931 0.83121 0.83165 0.76827 1.17096 0.97041 0.93381 0.50014 0.24477 0.16486 1.17435 0.81412 0.72617 0.53002 0.86116 0.86263 0.88764 -0.01038 -0.00349 0.11631 1.17430 0.81400 0.72163 0.60627 0.87117 0.86753 0.89438 0.04294 0.02238 0.11683 1.17429 0.81419 0.72220 0.63652 0.85296 0.90067 0.90486 0.05492 0.17105 0.19767 1.17429 0.81418 0.72012 0.64357 0.89208 0.87378 0.89051 0.16541 0.11494 0.17583 1.17431 0.81416 0.72180 0.65413 0.90227 0.85062 0.89654 0.17066 0.10397 0.17813 1.17428 0.81418 0.71989 0.65118 0.84528 0.89030 0.92618 0.07509 0.15076 0.22003 1.17436 0.81422 0.72892 0.65349 0.90314 0.83283 0.87922 0.20330 0.11366 0.16166 1.17465 0.81363 0.78753 0.40896 0.93132 0.76162 0.75735 0.05361 0.12163 0.12648 1.17437 0.81382 0.75232 0.48175 0.90478 0.84767 0.85014 -0.10312 -0.00541 -0.02456 1.17439 0.81393 0.75213 0.57390 0.93573 0.83292 0.83883 0.10213 0.17915 0.15997 1.17440 0.81397 0.75390 0.56908 0.92085 0.83844 0.84505 0.04085 0.19992 0.20638 1.17444 0.81394 0.75880 0.41050 0.90700 0.82806 0.82982 -0.15676 -0.02253 -0.03579 1.17438 0.81398 0.74844 0.56705 0.91726 0.84470 0.85434 0.06233 0.22631 0.22130 1.17438 0.81400 0.74909 0.57428 0.93266 0.84161 0.84102 0.13981 0.17507 0.16858 1.17424 0.81419 0.72021 0.70092 0.87394 0.89708 0.91292 0.10249 0.17505 0.19540 1.17425 0.81418 0.72908 0.63471 0.85007 0.91082 0.92400 0.10388 0.15784 0.18664 1.17472 0.81398 0.81249 0.23746 0.90648 0.74527 0.75917 0.12536 0.11619 0.11977 0.51492 0.29550 0.51625 0.27387 0.51301 0.31223 0.51065 0.24407 0.51458 0.28598 0.51322 0.29898 0.51207 0.26902 0.51604 0.26422 0.51417 0.27970 0.51045 0.25766 0.51580 0.28180 0.51495 0.29359 0.50365 0.22164 0.50286 0.23844 0.51729 0.24716 0.50964 0.21218 0.51578 0.24742 0.51544 0.24634 0.51095 0.25327 0.51099 0.25336 0.50548 0.22594 0.50560 0.22761 0.47275 0.14906 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 O O O N 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 -0.217294 -0.413403 -0.230474 -0.575374 0.041467 -0.131425 -0.429352 -0.464706 -0.466589 -0.467169 -0.464817 0.063200 0.308261 -0.363077 -0.362837 0.492528 -0.430097 -0.410498 -0.566428 -0.485478 0.189117 0.189585 0.209878 0.174753 0.245283 0.199441 0.187800 0.218915 0.219745 0.206130 0.231896 0.202407 0.191453 0.274710 0.258699 0.235549 0.278177 0.236803 0.238223 0.235781 0.235654 0.268583 0.266790 0.378189 0.00000 3.43268355e-01 -1.13773438e+00 3.76444352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8725 -2.8918 0.9568 3.1685 -105.1587 -130.4943 -127.7971 -1.5966 10.8818 -0.2786 15.9914 -9.3443 -6.6471 -1.5966 10.8818 -0.2786 112.9995 16.7542 14.4989 -36.2970 -112.8702 -80.4706 7.5720 -1.0257 18.0718 20.8592 -12365.1118 -1655.3438 -539.1979 434.0110 579.4523 200.9201 62.6796 69.0536 74.5821 -2253.7528 -2489.5949 -367.4287 8.3142 58.8146 18.7528 0 -940.8257383 4.99E-9 2.519E-5 11.8891891,-6.9472236,-4.9419655,-1.187063,8.0903784,-0.2071364 C01 [X(C17H23N1O3)] 0.3432684 -1.1377344 0.3764444 @ -0.000022171 -0.000015620 0.000021162 0.000017795 -0.000004782 -0.000031049 -0.000012726 0.000002131 0.000001492 0.000074141 0.000068236 0.000036248 -0.000041159 0.000038415 0.000015869 0.000018453 -0.000081680 -0.000003683 0.000006256 0.000003326 -0.000023049 0.000021981 -0.000036007 0.000001355 0.000000009 0.000035751 0.000017570 0.000030105 0.000038811 -0.000005477 0.000040221 -0.000126481 -0.000081167 0.000026175 0.000097244 -0.000012275 -0.000035707 -0.000004646 -0.000016098 -0.000022255 -0.000021864 0.000023014 0.000028039 -0.000006283 0.000003822 0.000002021 0.000004709 0.000005708 0.000010259 -0.000003906 0.000000019 -0.000005790 0.000004733 0.000017483 -0.000026908 -0.000028737 -0.000010483 0.000041191 0.000026217 -0.000001180 -0.000012673 -0.000013833 0.000030395 0.000006170 0.000008202 -0.000008714 -0.000015361 0.000006143 0.000009180 0.000003960 -0.000004929 -0.000008331 -0.000002095 -0.000000670 -0.000006465 -0.000000403 0.000007802 0.000009693 -0.000004792 -0.000007039 0.000009266 0.000006057 0.000006022 -0.000005587 -0.000010204 0.000001737 0.000002062 -0.000009519 -0.000009787 0.000016334 -0.000009018 0.000004226 0.000009309 -0.000013657 0.000004214 0.000004523 0.000008555 0.000028975 0.000006954 -0.000035355 0.000017800 -0.000027360 -0.000037760 0.000002448 0.000011847 0.000008251 -0.000009621 -0.000012279 -0.000006297 0.000010242 0.000014365 -0.000000713 -0.000012750 0.000000661 -0.000004260 0.000000725 0.000003942 0.000000202 -0.000012275 0.000005611 0.000002826 -0.000000761 0.000001031 -0.000006237 -0.000003449 -0.000006277 -0.000007829 -0.000010645 -0.000012385 -0.000009778 -0.000002345 -0.000007056 266.18679999999983 AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000065829 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27217.inp" -scrdir="/scratch/" chk=000065829-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 000065829 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000824 0.000127 0.079894 0.026064 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.012205e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.4109407358 256 596 256 78 78 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 44 44 44 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 0 266.18679999999983 AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.496625 0.000000 9.411526 2.322426 0.000000 7.211812 13.416599 13.902211 0.000000 4.877957 12.034369 12.252464 2.499611 0.000000 2.435276 9.696085 9.642849 5.358109 3.009811 0.000000 4.655398 10.651564 10.978898 3.043859 1.546411 2.563539 0.000000 4.334960 12.145058 12.080483 3.866919 1.548149 2.558961 2.537070 0.000000 3.304724 9.550149 9.854362 4.450770 2.558269 1.565708 1.544452 2.980258 0.000000 2.830232 11.196421 11.068421 5.057613 2.561695 1.548119 2.977069 1.545523 2.556314 0.000000 6.412994 13.183000 13.429857 1.479154 1.545837 4.448890 2.562149 2.558363 3.936028 3.935575 0.000000 1.269320 8.862149 8.752583 6.729189 4.409907 1.533187 3.902508 3.922547 2.525413 2.550108 5.908724 0.000000 2.404152 7.452796 7.250584 7.740469 5.563841 2.630483 4.739518 5.160738 3.347555 3.917334 6.990391 1.506840 0.000000 3.709002 6.889729 6.632999 7.728636 5.750248 3.055891 4.694780 5.448475 3.557852 4.502245 7.009964 2.578281 1.421000 0.000000 2.812656 6.903408 6.644317 9.005619 6.826222 3.914122 6.044276 6.403109 4.572041 5.034084 8.299176 2.513388 1.421890 2.441886 0.000000 5.091724 4.939260 4.401584 10.076594 8.134053 5.336267 7.042725 7.821753 5.781028 6.705984 9.437489 4.370964 2.865207 2.463119 2.459840 0.000000 4.862867 5.667808 5.257904 8.957442 7.099271 4.465782 5.950223 6.833214 4.856901 5.902930 8.303129 3.862400 2.458783 1.410062 2.814587 1.418847 0.000000 4.218794 5.689616 5.277534 10.075743 7.991799 5.088661 7.060091 7.612240 5.639312 6.314702 9.412559 3.817958 2.459288 2.818484 1.406208 1.420911 2.436657 0.000000 6.578951 3.785691 2.896126 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4.705099 6.216221 5.488617 5.860663 7.638577 7.892398 9.390391 2.591572 3.081887 3.099996 2.525841 4.205316 4.070353 0.000000 3.709446 8.550069 8.958718 5.100113 3.518580 2.210111 2.190523 3.988475 1.107045 3.520434 4.746297 2.766138 3.069430 2.998688 4.250881 5.086341 4.133691 5.112662 6.411997 6.626263 8.083334 3.790057 2.510882 2.516953 2.533184 5.035867 4.231230 1.780528 0.000000 2.966644 11.461653 11.115498 5.987961 3.521399 2.184621 3.979951 2.191325 3.517634 1.107001 4.743681 2.803043 4.058008 4.684534 5.063310 6.748810 6.020728 6.316781 8.231118 9.133276 10.584943 3.798696 2.501158 4.195472 5.031552 2.522736 2.510710 3.830301 4.364928 0.000000 2.554329 11.484890 11.476392 5.216536 2.853159 2.170613 3.399743 2.189828 2.832244 1.106181 4.269579 2.737994 4.235425 5.065663 5.155256 7.098923 6.451455 6.519382 8.618548 9.274811 10.780978 2.622127 3.078612 4.066954 4.236969 2.507026 3.104477 2.645940 3.838546 1.771262 0.000000 6.812096 13.038505 13.194305 2.102120 2.172957 4.612582 2.757374 2.858534 4.204742 4.270890 1.108450 6.136485 7.062429 6.876569 8.437321 9.327329 8.098233 9.454856 10.643633 11.105948 12.482338 3.079023 4.495569 2.527294 3.042221 3.226631 2.635460 4.762630 4.871854 4.965195 4.840404 0.000000 6.776522 14.112900 14.271705 2.182088 2.175065 4.994103 3.510288 2.685592 4.726184 4.149078 1.118427 6.414361 7.611976 7.741998 8.885735 10.173692 9.076261 10.065130 11.588005 12.096884 13.538947 2.554408 5.184149 3.757684 3.819233 2.449552 2.966589 4.948317 5.640508 4.801573 4.402008 1.786491 0.000000 8.192580 14.080588 14.578047 1.024442 3.409524 6.247499 3.884138 4.662048 5.357632 5.953140 2.119633 7.658999 8.616186 8.500848 9.912574 10.859027 9.684435 10.940117 12.146491 12.363154 13.729345 3.693996 6.383285 4.059779 3.456240 4.851845 4.823391 5.564113 5.930297 6.830320 6.178372 2.374472 2.619600 0.000000 7.213583 13.746357 14.313597 1.025756 2.799013 5.637928 3.480451 4.181252 4.684119 5.236116 2.108644 6.894180 7.996506 8.142112 9.177785 10.429929 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11.601431 6.363239 4.892876 4.602988 4.098554 2.171560 3.421377 2.713210 1.104881 2.173363 2.772858 10.601427 7.210841 9.063175 9.727345 10.828020 9.813603 8.313757 7.232826 8.665020 9.091993 11.469495 12.320734 13.021390 12.592461 5.543240 4.819817 3.745961 2.507143 1.770399 0.000000 6.957826 2.623656 3.180937 11.625177 9.985994 7.453590 8.732428 9.983588 7.450893 8.888325 11.275305 6.441625 5.062771 4.807695 4.353621 2.792206 3.783447 3.194230 2.203531 1.106593 2.139480 10.155853 7.427307 8.739190 8.974714 10.966992 10.041659 7.648484 6.565594 9.120363 9.086485 11.251782 12.120901 12.397035 11.876606 5.687364 5.022109 4.107216 3.087891 3.101901 2.548349 0.000000 7.246968 2.632768 3.172663 10.941567 9.480136 7.150608 8.109887 9.557258 7.038677 8.670566 10.620954 6.452261 5.054702 4.329239 4.815228 2.787162 3.159686 3.802332 2.202833 1.106816 2.138450 9.808741 6.919893 7.932427 8.308474 10.608796 9.464581 7.445608 6.047514 8.960591 9.042204 10.452322 11.535143 11.615793 11.319163 4.958491 5.721738 3.031866 4.141713 2.551351 3.101694 1.762011 0.000000 10.445838 0.995956 2.397141 14.360870 12.996082 10.648768 11.606085 13.091929 10.524360 12.147776 14.127155 9.813240 8.384937 7.795333 7.809281 5.783850 6.527990 6.549729 4.512215 3.274070 1.970618 13.272510 10.441795 11.439974 11.717726 14.132928 13.003872 10.831427 9.520550 12.386539 12.453581 13.954195 15.061318 15.006285 14.707287 8.473208 8.528070 6.313290 6.351854 4.667545 4.668928 3.541412 3.547311 0.000000 C17H23NO3 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 0 266.18679999999983 AuxInfo=1/0/N:17,18,7,8,19,14,15,9,10,20,11,16,5,13,6,21,12,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:1.3,2.3,6.3,7.3,12.3,14.3,16.3,17.3,20.1,21.1/rA:44O1OO1NCCCCCCCC3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s4s5;s1s6;s12;s13;s13;;s14s16;s15s16;s16;s19;s2s3s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s14;s15;s17;s18;s19;s19;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6969656 0.0889402 0.0825162 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= 14878 NPrTT= 75201 LenC2= 11769 LenP2D= 36872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.32D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -940.351165638760 -940.507102690479 -0.155937051718 -940.628244052694 -0.121141362215 -939.681391071522 0.946852981172 -940.736935016476 -1.055543944954 -940.814106625533 -0.077171609057 -940.825442502811 -0.011335877277 -940.825863019002 -0.000420516191 -940.825911308948 -0.000048289946 -940.825923673451 -0.000012364503 -940.825669082699 0.000254590752 -940.825668677678 0.000000405021 -940.825669533789 -0.000000856111 -940.825669685750 -0.000000151962 -940.825669758577 -0.000000072826 -940.825669759999 -0.000000001422 -940.825669760168 -0.000000000169 -940.825669760189 -0.000000000021 -940.825669760186 0.000000000003 -940.825669760 19 9.360914277494e+02 -5.299966125443e+03 1.869638087198e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590013. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.06D+02 1.37D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.26D+02 2.45D+00. 132 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.91D-01 5.21D-02. 132 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.33D-04 1.12D-03. 72 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.45D-08 1.09D-05. 7 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.28D-12 1.54D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.20D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 610 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.229 4.844 174.824 -5.340 -12.025 148.020 412.834 20.480 326.327 -30.553 -54.863 293.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3686.300S 2017-05-31T08:17:49.000+02:00 -18.81757 -18.77609 -18.74603 -13.96928 -10.04679 -9.98043 -9.93059 -9.92941 -9.92095 -9.92051 -9.91667 -9.91524 -9.91479 -9.91470 -9.91288 -9.90467 -9.89389 -9.89224 -9.88629 -9.88413 -9.88097 -1.02412 -0.94447 -0.94054 -0.79545 -0.79304 -0.75189 -0.74158 -0.69991 -0.68679 -0.68097 -0.66283 -0.62967 -0.59936 -0.56464 -0.55854 -0.54379 -0.53818 -0.52425 -0.49993 -0.48545 -0.46460 -0.44793 -0.44211 -0.44003 -0.42140 -0.41809 -0.41059 -0.40056 -0.39902 -0.39131 -0.38578 -0.38341 -0.38218 -0.36863 -0.36671 -0.35989 -0.35052 -0.34324 -0.33798 -0.32789 -0.32635 -0.32051 -0.31923 -0.31316 -0.30296 -0.29781 -0.29438 -0.28558 -0.28399 -0.27103 -0.26469 -0.25212 -0.24329 -0.23811 -0.22837 -0.19462 -0.17192 -0.09227 -0.06032 -0.04753 -0.00834 0.03324 0.06434 0.07439 0.08003 0.08957 0.09413 0.09862 0.10099 0.10674 0.11126 0.12225 0.13073 0.13228 0.13898 0.14285 0.14571 0.14705 0.15219 0.15663 0.15848 0.16405 0.16783 0.16915 0.17417 0.17882 0.18545 0.18599 0.19076 0.19854 0.20234 0.20406 0.21314 0.21966 0.22113 0.22520 0.23645 0.24079 0.24221 0.24844 0.26027 0.26374 0.26756 0.27554 0.28207 0.28839 0.29639 0.29974 0.30223 0.31156 0.31413 0.32100 0.33125 0.33606 0.33790 0.34604 0.35627 0.35862 0.36983 0.37693 0.37777 0.38310 0.38569 0.38888 0.39643 0.39810 0.40609 0.40845 0.41744 0.42624 0.43060 0.43384 0.44742 0.45062 0.46181 0.47141 0.48256 0.48559 0.49174 0.49391 0.51099 0.51498 0.52473 0.52906 0.53550 0.54539 0.55163 0.56751 0.58453 0.59961 0.60463 0.62176 0.62851 0.63332 0.64315 0.66461 0.68201 0.69168 0.69913 0.72673 0.72729 0.75154 0.77180 0.78529 0.79640 0.80311 0.82125 0.82549 0.83557 0.85053 0.87525 0.88176 0.89608 0.91200 0.91779 0.94091 0.94646 0.95608 0.96567 0.97256 0.98462 1.00101 1.00726 1.01844 1.02614 1.03655 1.04603 1.06385 1.07130 1.07582 1.09359 1.10783 1.13649 1.16584 1.16878 1.18405 1.18840 1.20334 1.20619 1.22196 1.23959 1.25211 1.26038 1.32052 1.38665 1.40711 1.41469 1.46110 1.47222 1.48458 1.51574 1.55779 1.66363 1.71331 22.32274 22.38718 22.48209 22.52175 22.56687 22.57209 22.60317 22.61788 22.62601 22.65191 22.66155 22.68825 22.69392 22.69778 22.72346 22.72616 22.78383 31.47327 41.44428 41.51285 41.56108 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 O O O N 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 -0.217269 -0.413391 -0.230476 -0.575430 0.041474 -0.132056 -0.428952 -0.464994 -0.466555 -0.466649 -0.464801 0.063364 0.307996 -0.363120 -0.362932 0.492745 -0.430107 -0.410580 -0.566284 -0.485587 0.189126 0.189614 0.210104 0.174626 0.245203 0.199511 0.187847 0.218938 0.219775 0.206035 0.231749 0.202385 0.191434 0.274733 0.258714 0.235613 0.278230 0.236819 0.238229 0.235743 0.235595 0.268592 0.266805 0.378186 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 O O O N C C C C C C C C C C C C C C C C C -0.217269 -0.035205 -0.230476 -0.041983 0.231088 0.078048 -0.009123 -0.077636 -0.027841 -0.028865 -0.070983 0.063364 0.307996 -0.127508 -0.084702 0.492745 -0.193288 -0.172351 -0.094946 0.049810 0.189126 0.00000 3.75487274e-01 -1.16755106e+00 2.22806861e-01 2.86229269e+02 4.84416415e+00 1.74824112e+02 -5.33968339e+00 -1.20250855e+01 1.48020311e+02 -13.0837 -10.1393 -0.0006 -0.0003 0.0004 1.7621 10.4224 17.2219 17.4368 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.0500 9.3000 17.2925 36.8165 46.9794 59.2512 69.1576 94.3281 106.1945 127.2533 160.0045 175.6237 190.0905 220.3457 226.0797 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