Gaussian 09 GINC-KIMIK2034 CBGUSER 000069822 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5762.inp" -scrdir="/scratch/" chk=000069822.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 000069822 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 12 36 13 37 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 1.422 0.9724 1.4209 0.9725 1.531 1.5322 1.0969 1.0969 1.533 1.097 1.0968 1.5302 1.0972 1.0971 1.5309 1.0971 1.0969 1.5304 1.0965 1.0967 1.5296 1.0969 1.097 1.5271 1.0968 1.0968 1.5229 1.0976 1.0976 1.5221 1.0971 1.0972 1.0945 1.0944 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 1 10 10 32 2 2 2 11 11 34 1 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 36 37 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 107.0189 107.051 113.2657 109.2533 109.0861 108.9684 109.2656 106.7981 113.2076 108.9831 109.358 109.0168 109.2643 106.8102 113.3706 108.911 109.0721 109.2032 109.3018 106.77 113.2097 109.0244 109.2452 108.9872 109.3615 106.8121 111.221 109.559 109.4151 109.6215 109.7491 107.1866 113.1674 109.0894 109.287 109.2916 108.996 106.812 111.3392 109.4685 109.6729 109.641 109.474 107.1511 113.6688 109.7509 109.6228 109.078 108.9359 105.4554 111.6722 110.286 110.2182 109.4202 109.2352 105.8353 108.7066 108.5917 108.6875 110.8534 110.855 109.0895 108.8471 108.5042 108.5844 110.9231 110.9049 109.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 37 37 37 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 32 33 11 34 35 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 179.9967 59.3045 -59.2523 179.9839 -59.2084 59.1503 177.5734 56.079 -60.3455 55.9081 -65.5863 177.9892 -60.5013 178.0043 61.5798 178.9375 57.1477 -59.0298 -59.2377 178.9725 62.795 57.1126 -64.6772 179.1453 -176.9245 -55.437 60.95 -55.4491 66.0384 -177.5745 60.9421 -177.5705 -61.1834 -178.7277 -57.379 59.86 -57.1012 64.2474 -178.5135 59.3677 -179.2836 -62.0446 177.6127 -60.4926 55.9542 56.1042 177.999 -65.5542 -60.3268 61.5679 178.0147 -178.6309 59.9797 -57.3136 60.057 -61.3324 -178.6257 -57.4139 -178.8034 63.9033 178.4745 -59.0756 56.3043 56.6931 179.143 -65.4771 -59.7038 62.7461 178.126 -178.2402 59.8671 -56.63 -56.9514 -178.8441 64.6588 60.3266 -61.5661 -178.0632 -179.0245 -59.7374 61.5698 58.1552 177.4423 -61.2505 -56.4751 62.8119 -175.8809 179.3509 60.0409 -61.2516 -58.2588 -177.5687 61.1387 57.1742 -62.1357 176.5717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 6381 LenP2D= 20436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00336 0.00343 0.00356 0.00364 0.00370 0.00372 0.00399 0.00464 0.00474 0.01401 0.01415 0.03443 0.03445 0.03453 0.03460 0.03470 0.03511 0.03524 0.03583 0.03600 0.04735 0.04797 0.04798 0.04802 0.04806 0.04828 0.04837 0.04872 0.04920 0.05465 0.05472 0.05764 0.05973 0.08362 0.08377 0.08398 0.08439 0.08442 0.08445 0.08454 0.08456 0.08593 0.11016 0.11231 0.12211 0.12217 0.12236 0.12240 0.12285 0.12286 0.12289 0.12292 0.12316 0.13553 0.13567 0.15824 0.16023 0.21534 0.21881 0.21904 0.21908 0.21910 0.21914 0.21916 0.21932 0.21961 0.22100 0.24161 0.29153 0.29245 0.29253 0.29323 0.29344 0.29416 0.29558 0.29992 0.30117 0.30486 0.33376 0.33595 0.33951 0.33978 0.33997 0.33999 0.34003 0.34007 0.34015 0.34018 0.34029 0.34030 0.34033 0.34036 0.34040 0.34047 0.34056 0.34064 0.34283 0.34294 0.34303 0.34657 0.37967 0.42251 0.52768 0.52909 RFO step: Lambda=-1.82542115D-07. 1 2 3 0.00119506 0.00000122 0.00000000 0.00000070 0.00000029 0.00000029 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 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 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 2.78592 1.87168 2.78580 1.87169 2.92023 2.92016 2.09792 2.09793 2.91979 2.09824 2.09828 2.91979 2.09822 2.09827 2.92065 2.09748 2.09755 2.92053 2.09755 2.09755 2.92039 2.09854 2.09854 2.92033 2.09858 2.09859 2.89252 2.09249 2.09252 2.89248 2.09253 2.09256 2.10265 2.10266 2.10264 2.10266 1.90997 1.91008 1.97821 1.90693 1.90701 1.90684 1.90717 1.85354 1.97720 1.90664 1.90696 1.90749 1.90747 1.85403 1.97709 1.90688 1.90687 1.90751 1.90745 1.85401 1.97734 1.90776 1.90788 1.90621 1.90657 1.85402 1.97748 1.90781 1.90780 1.90650 1.90635 1.85381 1.96913 1.90426 1.90417 1.91357 1.91354 1.85568 1.96919 1.90437 1.90419 1.91347 1.91363 1.85549 1.96670 1.91991 1.91978 1.89444 1.89448 1.86549 1.96687 1.91987 1.91980 1.89442 1.89450 1.86532 1.86969 1.93313 1.93317 1.91952 1.91956 1.88904 1.86968 1.93313 1.93319 1.91957 1.91955 1.88900 -3.14013 1.04961 -1.04661 3.14069 -1.04899 1.04719 -3.14148 1.01093 -1.01049 1.01086 -1.11992 -3.14134 -1.01016 -3.14094 1.12083 -3.14088 1.01140 -1.01007 -1.00998 -3.14089 1.12083 1.01107 -1.11983 -3.14130 3.14084 -1.01229 1.01025 -1.01204 1.11801 3.14055 1.01014 3.14019 -1.12046 3.14062 -1.01201 1.01027 -1.01201 1.11854 3.14082 1.01013 3.14068 -1.12022 -3.14080 -1.00942 1.01111 1.01147 -3.14033 -1.11981 -1.00947 1.12191 -3.14076 -3.14079 1.01103 -1.00934 1.01111 -1.12025 -3.14062 -1.00963 -3.14099 1.12183 -3.14061 -1.02417 1.02617 1.01644 3.13288 -1.09996 -1.01461 1.10183 -3.13101 -3.14111 1.02557 -1.02456 -1.01487 -3.13138 1.10168 1.01594 -1.10056 3.13249 -3.14082 -1.03869 1.04016 1.01149 3.11362 -1.09072 -1.01008 1.09205 -3.11229 3.14151 1.03936 -1.03947 -1.01075 -3.11290 1.09146 1.01062 -1.09153 3.11283 0.00014 -0.00006 0.00017 -0.00006 0.00002 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00006 -0.00001 0.00000 0.00007 -0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00033 -0.00002 0.00037 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00004 -0.00002 -0.00009 -0.00004 -0.00002 -0.00011 -0.00002 -0.00002 -0.00009 -0.00002 -0.00002 -0.00006 -0.00006 -0.00006 -0.00006 0.00008 0.00008 0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00006 -0.00003 0.00003 0.00000 0.00005 -0.00001 -0.00002 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00002 -0.00003 -0.00006 0.00005 -0.00002 0.00004 0.00005 -0.00005 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-0.00015 0.00002 -0.00015 -0.00019 -0.00086 -0.00076 -0.00081 -0.00076 -0.00066 -0.00071 -0.00074 -0.00063 -0.00069 0.00031 0.00057 0.00056 0.00059 0.00084 0.00084 0.00058 0.00083 0.00083 0.00043 0.00031 0.00051 0.00037 0.00025 0.00044 0.00040 0.00028 0.00048 0.00028 0.00021 0.00005 0.00006 -0.00001 -0.00017 0.00007 0.00000 -0.00016 -0.00093 -0.00093 -0.00090 -0.00083 -0.00084 -0.00080 -0.00098 -0.00099 -0.00095 -0.00013 0.00016 -0.00030 0.00000 0.00028 -0.00018 0.00000 0.00029 -0.00018 -0.00064 -0.00083 -0.00051 -0.00079 -0.00098 -0.00066 -0.00061 -0.00080 -0.00048 0.00032 0.00008 0.00057 0.00006 -0.00018 0.00032 0.00053 0.00028 0.00078 -0.00045 -0.00021 -0.00072 -0.00026 -0.00002 -0.00053 -0.00057 -0.00034 -0.00085 0.00055 -0.00008 0.00063 -0.00009 0.00005 0.00010 0.00001 0.00000 0.00009 0.00002 -0.00005 0.00008 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00004 -0.00003 -0.00005 0.00023 -0.00004 0.00001 0.00022 -0.00005 -0.00004 -0.00010 0.00008 0.00007 -0.00008 0.00006 0.00006 -0.00011 -0.00010 -0.00009 -0.00009 0.00007 -0.00002 0.00005 0.00001 -0.00003 0.00009 -0.00016 0.00003 0.00003 0.00015 -0.00014 -0.00001 -0.00004 0.00002 0.00008 -0.00005 -0.00003 -0.00010 0.00006 0.00003 0.00006 0.00004 -0.00005 0.00008 -0.00015 0.00002 0.00001 -0.00003 -0.00001 -0.00010 -0.00001 0.00015 0.00002 -0.00006 -0.00001 -0.00005 0.00011 -0.00002 -0.00004 -0.00013 0.00001 0.00006 0.00003 0.00008 0.00024 -0.00001 0.00001 0.00011 0.00006 -0.00045 0.00017 0.00005 -0.00001 0.00007 0.00006 -0.00037 -0.00003 -0.00031 -0.00028 0.00015 0.00006 0.00042 -0.00007 -0.00028 -0.00029 0.00012 0.00009 0.00043 -0.00017 -0.00015 -0.00029 0.00011 0.00004 0.00020 0.00024 0.00012 0.00010 0.00007 -0.00004 -0.00007 0.00004 -0.00007 -0.00010 -0.00061 -0.00050 -0.00050 -0.00049 -0.00038 -0.00037 -0.00049 -0.00039 -0.00038 0.00073 0.00091 0.00092 0.00094 0.00111 0.00113 0.00093 0.00110 0.00112 0.00028 0.00014 0.00030 0.00020 0.00006 0.00022 0.00022 0.00008 0.00024 0.00026 0.00017 0.00011 0.00011 0.00002 -0.00004 0.00012 0.00003 -0.00003 -0.00161 -0.00157 -0.00159 -0.00151 -0.00147 -0.00149 -0.00163 -0.00159 -0.00161 0.00053 0.00082 0.00027 0.00062 0.00092 0.00037 0.00061 0.00091 0.00036 -0.00113 -0.00137 -0.00095 -0.00129 -0.00153 -0.00111 -0.00114 -0.00138 -0.00096 0.00020 -0.00011 0.00054 -0.00002 -0.00033 0.00031 0.00043 0.00011 0.00076 -0.00044 -0.00012 -0.00078 -0.00021 0.00010 -0.00055 -0.00058 -0.00027 -0.00092 2.78648 1.87160 2.78643 1.87159 2.92028 2.92026 2.09793 2.09793 2.91988 2.09826 2.09823 2.91987 2.09823 2.09826 2.92066 2.09748 2.09749 2.92056 2.09752 2.09750 2.92062 2.09850 2.09854 2.92055 2.09853 2.09856 2.89242 2.09257 2.09259 2.89239 2.09259 2.09261 2.10255 2.10256 2.10255 2.10257 1.91004 1.91006 1.97826 1.90695 1.90698 1.90694 1.90701 1.85357 1.97723 1.90679 1.90682 1.90747 1.90743 1.85405 1.97717 1.90682 1.90684 1.90742 1.90751 1.85404 1.97741 1.90780 1.90783 1.90630 1.90642 1.85404 1.97749 1.90778 1.90779 1.90640 1.90634 1.85396 1.96916 1.90420 1.90416 1.91352 1.91365 1.85566 1.96914 1.90423 1.90420 1.91353 1.91367 1.85557 1.96695 1.91990 1.91979 1.89454 1.89455 1.86504 1.96704 1.91993 1.91979 1.89449 1.89455 1.86495 1.86966 1.93281 1.93288 1.91967 1.91962 1.88946 1.86961 1.93285 1.93290 1.91968 1.91964 1.88943 -3.14030 1.04945 -1.04690 3.14080 -1.04895 1.04739 -3.14125 1.01105 -1.01039 1.01093 -1.11996 -3.14141 -1.01012 -3.14101 1.12073 -3.14149 1.01090 -1.01056 -1.01047 -3.14127 1.12046 1.01058 -1.12022 3.14151 3.14157 -1.01138 1.01117 -1.01110 1.11913 -3.14151 1.01107 3.14130 -1.11934 3.14091 -1.01187 1.01057 -1.01181 1.11860 3.14103 1.01035 3.14076 -1.11999 -3.14054 -1.00925 1.01121 1.01158 -3.14031 -1.11985 -1.00935 1.12194 -3.14078 3.14078 1.00946 -1.01093 1.00960 -1.12172 3.14108 -1.01126 3.14060 1.12021 -3.14008 -1.02335 1.02645 1.01706 3.13379 -1.09960 -1.01399 1.10274 -3.13065 3.14094 1.02420 -1.02551 -1.01616 -3.13290 1.10057 1.01480 -1.10194 3.13153 -3.14062 -1.03880 1.04069 1.01147 3.11329 -1.09040 -1.00966 1.09216 -3.11153 3.14107 1.03923 -1.04025 -1.01097 -3.11280 1.09090 1.01004 -1.09180 3.11191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000021 0.005026 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.878406e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 12 36 13 37 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 1.4742 0.9905 1.4742 0.9905 1.5453 1.5453 1.1102 1.1102 1.5451 1.1103 1.1104 1.5451 1.1103 1.1104 1.5455 1.1099 1.11 1.5455 1.11 1.11 1.5454 1.1105 1.1105 1.5454 1.1105 1.1105 1.5307 1.1073 1.1073 1.5306 1.1073 1.1073 1.1127 1.1127 1.1127 1.1127 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-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 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 12 13 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 1 1 1 10 10 32 2 2 2 11 11 34 1 2 3 3 3 3 3 3 4 4 4 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 12 12 12 13 13 13 13 13 13 36 37 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 109.4334 109.4398 113.343 109.2591 109.2636 109.2541 109.2726 106.2 113.2852 109.2425 109.2607 109.2909 109.2902 106.2283 113.279 109.256 109.2555 109.2924 109.2886 106.2268 113.2935 109.3066 109.3133 109.218 109.2384 106.2274 113.3015 109.3096 109.3089 109.2344 109.226 106.2156 112.823 109.1061 109.1007 109.6393 109.6378 106.3229 112.8261 109.1122 109.1022 109.6335 109.6432 106.3118 112.6838 110.0028 109.9954 108.5433 108.546 106.8845 112.6935 110.0007 109.9966 108.5424 108.5467 106.8749 107.1256 110.76 110.7623 109.9804 109.9829 108.2341 107.1245 110.7603 110.7635 109.9831 109.9819 108.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 37 37 37 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 32 33 11 34 35 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 -179.9163 60.1379 -59.9662 179.9486 -60.1029 59.9996 -179.9937 57.9219 -57.8969 57.9178 -64.1666 -179.9854 -57.878 -179.9624 64.2188 -179.9591 57.949 -57.8725 -57.8677 -179.9596 64.2188 57.9303 -64.1616 180.0168 179.957 -58.0 57.8829 -57.9856 64.0574 -180.0597 57.8767 179.9197 -64.1974 179.9444 -57.9839 57.884 -57.984 64.0876 179.9555 57.8763 179.948 -64.1841 -179.9545 -57.8354 57.9321 57.9531 -179.9278 -64.1603 -57.8386 64.2805 -179.952 180.0459 57.9277 -57.8307 57.9323 -64.1859 180.0557 -57.8475 180.0344 64.2759 -179.9436 -58.6807 58.7954 58.2377 179.5006 -63.0233 -58.1328 63.1301 -179.3938 180.0277 58.7609 -58.7029 -58.1479 -179.4146 63.1216 58.2091 -63.0577 179.4785 -179.956 -59.5128 59.5967 57.954 178.3972 -62.4934 -57.8735 62.5697 -178.3209 179.9951 59.5507 -59.5572 -57.9118 -178.3563 62.5359 57.9042 -62.5402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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2.800962 9.181778 4.226889 3.133313 2.582401 4.787301 4.446375 2.535708 3.095932 5.461078 5.163603 0.000000 10.207522 5.099221 2.809957 4.252315 2.180257 5.280233 1.109978 6.688540 2.179525 7.815470 2.800163 9.180881 4.226592 2.580687 3.133047 4.444813 4.787005 3.095939 2.536311 5.163034 5.459039 1.775445 0.000000 4.137174 11.589973 4.249028 2.807141 5.278537 2.178408 6.685551 1.110497 7.821698 2.185193 9.197140 2.797863 10.363862 4.783821 4.441274 3.131889 2.578089 5.160671 5.457607 3.093850 2.533664 6.810312 7.037350 0.000000 4.137116 11.590217 4.249884 2.807816 5.279665 2.178339 6.686433 1.110499 7.822436 2.185176 9.197540 2.797020 10.364323 4.442422 4.784074 2.579761 3.131681 5.459243 5.161585 2.532442 3.094020 7.039026 6.810289 1.777525 0.000000 11.591047 4.136902 4.250130 5.280182 2.808068 6.687080 2.178452 7.823071 1.110523 9.198308 2.185111 10.365003 2.797220 4.783974 4.442995 5.459161 5.162676 2.580094 3.131872 7.039321 6.811437 2.533008 3.093992 7.740763 7.943043 0.000000 11.589567 4.137411 4.248884 5.278402 2.807152 6.685309 2.178326 7.821275 1.110529 9.196735 2.185241 10.363158 2.797853 4.440766 4.783950 5.159934 5.458007 3.131926 2.578112 6.809677 7.037556 3.093980 2.533353 7.940355 7.739694 1.777441 0.000000 2.624038 12.784765 5.288605 4.260270 6.697125 2.817779 7.830584 2.187482 9.212410 1.107296 10.384632 2.155699 11.733428 5.170200 5.465912 4.453985 4.794487 7.049191 6.821827 2.587857 3.138173 7.952621 7.750884 3.103392 2.543777 9.469689 9.299868 0.000000 2.623416 12.785371 5.288711 4.260281 6.696841 2.818570 7.830638 2.187401 9.212455 1.107316 10.385091 2.155748 11.733729 5.467496 5.169291 4.795414 4.452614 6.820856 7.049080 3.140722 2.588093 7.751691 7.952196 2.542986 3.103324 9.301104 9.468202 1.778903 0.000000 12.784818 2.623603 5.288273 6.696476 4.260220 7.830084 2.818376 9.211849 2.187444 10.384451 1.107318 11.732905 2.155682 5.168437 5.467213 6.819991 7.049305 4.795416 4.452709 7.750781 7.952012 3.140294 2.587753 9.468075 9.299863 3.103335 2.543343 10.338627 10.491207 0.000000 12.785395 2.623613 5.288567 6.697262 4.260328 7.830859 2.817864 9.212705 2.187403 10.385093 1.107334 11.733837 2.155749 5.465596 5.170448 7.048756 6.822487 4.454013 4.794558 7.952666 7.751646 2.588051 3.138380 9.300581 9.469299 2.543567 3.103409 10.490974 10.339732 1.778824 0.000000 2.138766 14.148418 6.686962 5.282840 7.826786 4.247895 9.204299 2.810315 10.389344 2.178273 11.744685 1.112677 12.939175 7.037708 6.806095 5.468134 5.166454 7.748993 7.952488 4.780040 4.433488 9.292261 9.461899 2.588452 3.145969 10.329063 10.480999 3.084071 2.511093 11.960057 11.826378 0.000000 2.138795 14.148455 6.687400 5.283495 7.827697 4.247786 9.204817 2.811022 10.389968 2.178305 11.744859 1.112678 12.939560 6.806583 7.037468 5.167983 5.468528 7.954157 7.749768 4.431813 4.780237 9.463266 9.291528 3.148367 2.588328 10.483896 10.327844 2.510564 3.084122 11.825147 11.961139 1.803018 0.000000 14.149053 2.138708 6.687408 7.827897 5.283473 9.205179 4.247766 10.390289 2.810796 11.745358 2.178281 12.939937 1.112670 7.036967 6.807163 7.953516 7.750723 5.168177 5.468208 9.463116 9.292630 4.432498 4.779934 10.328782 10.483340 2.588185 3.147663 11.961085 11.826378 3.084074 2.510928 12.916974 13.042795 0.000000 14.148472 2.138757 6.687129 7.827180 5.283360 9.204463 4.248076 10.389479 2.810834 11.744733 2.178274 12.939036 1.112681 6.805531 7.038219 7.748691 7.953767 5.469060 5.166920 9.291727 9.462620 4.780485 4.433007 10.481859 10.328424 3.146866 2.588905 11.825811 11.960775 2.510813 3.084126 13.041095 12.916455 1.802991 0.000000 0.990452 15.999722 8.429522 7.142208 9.720874 5.852659 11.008426 4.568240 12.300359 3.290521 13.582165 2.031263 14.858923 8.534530 8.533766 7.269132 7.268326 9.814159 9.814103 6.001861 6.002078 11.089618 11.088727 4.766347 4.765490 12.372463 12.370645 3.538073 3.538298 13.660519 13.661429 2.412289 2.411278 14.944617 14.943725 0.000000 15.999859 0.990454 8.429400 9.720974 7.142341 11.008443 5.852629 12.300390 4.568328 13.582212 3.290490 14.858863 2.031283 8.532943 8.534877 9.813463 9.815117 7.269642 7.268285 11.088973 11.089426 6.002224 6.001552 12.371446 12.371605 4.765882 4.766213 13.660757 13.661384 3.537882 3.538333 14.943985 14.944036 2.412107 2.411532 16.839348 0.000000 6.6650027 0.1109357 0.1099549 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= 163 163 163 163 163 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 6343 LenP2D= 20281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.23D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 161 161 161 163 163 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -582.807545958976 -582.919609391195 -0.112063432219 -583.192145617137 -0.272536225942 -583.200094368720 -0.007948751583 -583.203625713488 -0.003531344768 -583.203631331517 -0.000005618029 -583.203634402146 -0.000003070629 -583.203952836202 -0.000318434056 -583.203952907610 -0.000000071409 -583.203952912350 -0.000000004739 -583.203952921430 -0.000000009080 -583.203952921537 -0.000000000107 -583.203952921547 -0.000000000010 -583.203952921551 -0.000000000004 -583.203952922 14 5.809587988831e+02 -2.866407192648e+03 9.486013913914e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45641236e-02 -1.47372670e+00 7.68639981e-03 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 8 8 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 0.014341460 0.028043815 -0.000484017 -0.016529966 0.027909453 -0.000286818 -0.000197204 -0.003026120 0.000155263 0.001013702 0.003224134 -0.000760591 0.003914143 0.004801596 0.001238389 -0.000391176 -0.002764591 -0.000869323 0.002863239 -0.008726068 -0.000674426 0.001751213 0.000544240 0.000184084 -0.001125025 0.008501778 -0.000203579 0.001062777 0.001790309 0.000681063 -0.005101944 -0.004270836 0.000487161 -0.016289746 -0.005331413 0.000412975 0.013869251 -0.003037158 -0.000106317 0.000554821 0.005915920 -0.005965574 -0.000381070 0.005619425 0.006238772 0.000106406 -0.005741656 -0.006246928 -0.000223522 -0.005793642 0.006099870 -0.000498235 -0.005865201 0.005831257 -0.000123333 -0.005182767 -0.006265324 -0.000168245 0.005819374 -0.005805928 0.000376252 0.005445358 0.006120638 -0.000392361 0.005146095 0.006017545 -0.000497430 0.005543387 -0.005662466 -0.000166013 -0.006076411 0.006234901 -0.001281846 -0.005850279 -0.006223674 0.000529036 -0.005464115 0.006001671 0.001035002 -0.005444102 -0.006045176 0.001057919 0.002780365 -0.006548934 0.001652204 0.002948022 0.006493244 -0.000981815 0.002521266 -0.006452564 -0.001050465 0.002668408 0.006428145 -0.006155925 -0.010074442 0.008872096 -0.006349770 -0.010161931 -0.008589244 0.007004954 -0.009744027 0.008798812 0.006801215 -0.009958525 -0.008727533 0.017410473 -0.003219590 -0.000404220 -0.017438979 -0.003490070 0.000026752 0.028043815 0.007037187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.214027289365 -583.214089658532 -0.000062369167 -583.214086535009 0.000003123522 -583.214091085974 -0.000004550965 -583.214434293480 -0.000343207506 -583.214434366867 -0.000000073387 -583.214434365277 0.000000001590 -583.214434371138 -0.000000005861 -583.214434371194 -0.000000000056 -583.214434371215 -0.000000000021 -583.214434371 10 5.800898873575e+02 -2.846993402415e+03 9.394755106901e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.751464 -18.751463 -9.937289 -9.937287 -9.888461 -9.888459 -9.884800 -9.884797 -9.884208 -9.884207 -9.883979 -9.883977 -9.883623 -0.915726 -0.915709 -0.730592 -0.719118 -0.697686 -0.668621 -0.633447 -0.593990 -0.553680 -0.522432 -0.514589 -0.508802 -0.506724 -0.445464 -0.444074 -0.430700 -0.424767 -0.410194 -0.389743 -0.374740 -0.371638 -0.364329 -0.347936 -0.344657 -0.335945 -0.321632 -0.308381 -0.302089 -0.297790 -0.287844 -0.283971 -0.276443 -0.275608 -0.272400 -0.271532 -0.270118 -0.267646 -0.252558 -0.210631 -0.210629 0.041597 0.042123 0.084680 0.088461 0.089172 0.089446 0.105681 0.117723 0.119333 0.127797 0.128525 0.137994 0.149023 0.150121 0.152338 0.161044 0.163310 0.166936 0.173074 0.187444 0.191121 0.194566 0.196032 0.197809 0.202369 0.202427 0.204988 0.210623 0.212826 0.235098 0.237764 0.238014 0.243552 0.245196 0.249385 0.268105 0.280115 0.301302 0.302724 0.305006 0.307941 0.309620 0.309849 0.311249 0.335423 0.336123 0.347837 0.354146 0.373356 0.376181 0.382751 0.385402 0.419538 0.423972 0.431900 0.433593 0.462972 0.474909 0.480893 0.492789 0.503602 0.505827 0.520206 0.536587 0.547444 0.555442 0.568461 0.608960 0.659255 0.663745 0.758313 0.764547 0.775034 0.776470 0.836734 0.855932 0.876524 0.895178 0.915372 0.934594 0.955191 0.957341 0.969258 0.981104 0.985895 0.992515 0.997183 1.011188 1.022040 1.032961 1.035476 1.066312 1.097476 1.110786 1.125873 1.136834 1.137582 1.167329 1.167900 1.173972 1.179700 1.181531 1.185056 1.203735 1.241515 1.301237 1.319561 1.381455 1.468570 1.556082 1.660655 1.660738 22.470128 22.513216 22.551442 22.578998 22.606610 22.633415 22.655344 22.671325 22.684584 22.692891 22.695294 41.488810 41.489782 29.119236 29.119237 15.960234 15.960386 15.958314 15.958504 15.958024 15.958420 15.958508 15.957714 15.957258 15.957294 15.957920 2.550005 2.550004 1.323597 1.359968 1.406225 1.459220 1.513233 1.561260 1.581662 1.467038 1.151045 1.217978 1.272257 1.621308 1.653036 0.819838 0.861665 0.904737 0.960113 1.233044 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-0.42695 -0.07029 -0.11998 -0.00016 -0.00794 0.20173 0.05737 -0.12606 -0.00011 -0.01727 0.04327 0.01265 -0.00002 0.00009 -0.00050 0.07895 -0.00040 -0.00034 0.12654 0.04351 -0.11104 0.00172 0.16118 -0.00109 -0.25907 -0.31129 -0.28264 -0.00104 0.20576 0.13611 -0.06244 -0.03481 0.04415 -0.02748 0.01348 0.00387 -0.00869 0.01130 -0.01497 -0.01905 0.02018 0.01404 -0.00400 0.00163 -0.02728 -0.02610 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13238 0.85948 0.94614 0.91811 0.95760 1.11260 1.35957 0.20260 0.42633 0.53767 1.13238 0.85948 0.94613 0.91809 0.95761 1.11261 1.35959 0.20258 0.42633 0.53768 1.17431 0.81421 0.72363 0.61885 0.85867 0.87777 0.91498 0.04908 0.14201 0.21113 1.17431 0.81421 0.72341 0.61902 0.85956 0.87750 0.91392 0.04902 0.14420 0.20722 1.17431 0.81421 0.72341 0.61900 0.85957 0.87751 0.91392 0.04902 0.14418 0.20725 1.17431 0.81422 0.72408 0.61760 0.85708 0.87774 0.91653 0.04439 0.13895 0.21092 1.17431 0.81422 0.72407 0.61759 0.85709 0.87774 0.91652 0.04438 0.13897 0.21088 1.17430 0.81424 0.72272 0.62098 0.85800 0.87896 0.91501 0.06134 0.14622 0.18560 1.17430 0.81424 0.72272 0.62097 0.85802 0.87897 0.91500 0.06134 0.14623 0.18561 1.17428 0.81423 0.72626 0.60222 0.85282 0.88128 0.93118 0.03447 0.12771 0.22106 1.17428 0.81423 0.72626 0.60221 0.85283 0.88128 0.93117 0.03445 0.12772 0.22105 1.17444 0.81422 0.74353 0.61408 0.77955 0.84303 0.94720 0.06704 0.12727 0.23197 1.17444 0.81422 0.74353 0.61406 0.77957 0.84303 0.94722 0.06704 0.12724 0.23197 0.51379 0.29176 0.51379 0.29170 0.51385 0.29395 0.51384 0.29398 0.51385 0.29389 0.51384 0.29400 0.51365 0.29124 0.51363 0.29128 0.51363 0.29123 0.51363 0.29132 0.51362 0.29745 0.51362 0.29750 0.51361 0.29748 0.51361 0.29750 0.51194 0.27431 0.51193 0.27429 0.51193 0.27431 0.51192 0.27431 0.51589 0.29728 0.51589 0.29729 0.51590 0.29727 0.51589 0.29730 0.49103 0.16886 0.49103 0.16886 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 O O 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 -0.452471 -0.452463 -0.384639 -0.382358 -0.382388 -0.375815 -0.375769 -0.377387 -0.377400 -0.365500 -0.365488 -0.342339 -0.342332 0.194452 0.194512 0.192204 0.192187 0.192256 0.192159 0.195111 0.195087 0.195133 0.195046 0.188934 0.188883 0.188911 0.188892 0.213752 0.213787 0.213760 0.213764 0.186830 0.186821 0.186829 0.186809 0.340111 0.340118 0.00000 -1.75179689e-04 -1.44984703e+00 -2.12654548e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0004 -3.6851 -0.0541 3.6855 -78.5781 -86.6481 -82.7819 -0.0035 -0.0405 -0.0629 4.0912 -3.9787 -0.1125 -0.0035 -0.0405 -0.0629 -0.2166 3.4593 -1.0363 -0.0762 -219.9418 -3.6368 -0.0482 0.4752 -0.3313 -0.0798 -9275.0794 -291.4619 -156.5754 -0.8585 -2.9640 -0.4357 -1.2434 -1.3116 -0.4880 -2105.3024 -1963.6113 -64.9205 -2.6443 -0.4445 -0.1390 0 -583.2144344 6.113E-9 4.56E-5 3.0417393,-2.9580792,-0.0836601,-0.0026291,-0.0301322,-0.0467755 C01 [X(C11H24O2)] -0.0001752 -1.449847 -0.0212655 @ 0.000160476 0.000024323 -0.000004718 -0.000186644 0.000048734 -0.000003068 0.000021245 0.000017827 -0.000007529 -0.000018275 -0.000028495 -0.000000169 -0.000006986 -0.000026928 0.000002550 0.000020987 0.000020246 -0.000010298 -0.000008086 0.000069655 0.000002182 -0.000045677 -0.000012564 0.000002858 0.000026321 -0.000080621 0.000005871 0.000081993 -0.000117549 0.000000794 -0.000075626 -0.000063317 -0.000005303 -0.000157312 -0.000120175 0.000010823 0.000168479 -0.000150854 0.000001082 0.000007934 -0.000003139 -0.000006159 -0.000011448 -0.000003528 0.000001445 0.000013130 -0.000014281 0.000004152 -0.000008217 0.000026211 0.000001212 -0.000002607 0.000005502 0.000009731 0.000004878 0.000006021 0.000001925 -0.000006594 0.000004746 -0.000001131 0.000008025 -0.000020268 -0.000007330 -0.000005483 -0.000014993 -0.000007241 0.000001399 -0.000033150 -0.000003453 0.000000790 0.000012739 -0.000001143 -0.000007465 -0.000010759 0.000006652 0.000017268 0.000023259 -0.000003273 -0.000003652 0.000013231 0.000009842 -0.000009443 0.000051129 -0.000002700 0.000000083 0.000056254 -0.000006254 0.000006672 0.000040017 0.000000829 0.000001162 0.000042425 -0.000004583 0.000014154 0.000040108 0.000001943 0.000009596 0.000037300 -0.000001166 -0.000008319 0.000037531 0.000006757 -0.000011092 0.000037450 -0.000002706 -0.000038756 0.000044570 0.000004734 0.000047090 0.000041342 0.000002839 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000069822 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17368.inp" -scrdir="/scratch/" chk=000069822-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069822 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 16 16 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000186 0.000046 0.005098 0.001496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.491426e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.2135705002 178 408 178 53 53 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 37 37 37 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 0 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.143835 0.000000 7.572789 7.572533 0.000000 6.352978 8.914351 1.545319 0.000000 8.914420 6.352976 1.545281 2.582302 0.000000 4.991859 10.153613 2.581285 1.545087 3.964655 0.000000 10.153749 4.991736 2.581160 3.964604 1.545088 5.162444 0.000000 3.820106 11.484288 3.964473 2.581591 5.163892 1.545540 6.509540 0.000000 11.484423 3.820079 3.964397 5.163959 2.581658 6.509609 1.545478 7.745549 0.000000 2.417702 12.728234 5.156127 3.959948 6.504640 2.574854 7.737279 1.545402 9.069810 0.000000 12.728337 2.417615 5.155971 6.504617 3.959985 7.737247 2.574824 9.069738 1.545372 10.312062 0.000000 1.474247 14.036235 6.486523 5.141968 7.724259 3.940638 9.052586 2.560402 10.305907 1.530658 11.619795 0.000000 14.036450 1.474183 6.486492 7.724421 5.142132 9.052709 3.940660 10.306003 2.560499 11.619937 1.530632 12.866331 0.000000 7.645144 7.643281 1.110173 2.179961 2.179862 2.809719 2.809093 4.252303 4.251294 5.273104 5.271562 6.664777 6.663533 0.000000 7.643930 7.645088 1.110179 2.180023 2.180107 2.809480 2.809878 4.251730 4.252511 5.272110 5.273241 6.664100 6.665120 1.775582 0.000000 6.547872 9.053015 2.179870 1.110341 2.810773 2.180294 4.252194 2.811051 5.281664 4.250697 6.684525 5.263301 7.804749 2.535062 3.095428 0.000000 6.546615 9.054566 2.180122 1.110361 2.810872 2.180300 4.252807 2.810197 5.282569 4.249662 6.685890 5.262480 7.806038 3.095567 2.535770 1.776191 0.000000 9.053641 6.547903 2.180003 2.811183 1.110330 4.252758 2.180306 5.282176 2.811172 6.685151 4.250795 7.805284 5.263675 3.095421 2.535393 3.134625 2.582582 0.000000 9.053996 6.546748 2.180017 2.810588 1.110357 4.252430 2.180276 5.281948 2.810279 6.685313 4.249710 7.805130 5.262570 2.535509 3.095615 2.581824 3.133571 1.776161 0.000000 5.099980 10.207574 2.810956 2.180197 4.253190 1.109937 5.281183 2.179445 6.689155 2.800870 7.815833 4.226552 9.181385 2.582347 3.133863 2.535421 3.095890 4.787680 4.445780 0.000000 5.099400 10.207847 2.810159 2.180311 4.252647 1.109973 5.280615 2.179737 6.689061 2.800303 7.815921 4.226901 9.181583 3.132934 2.581202 3.095971 2.536493 4.445696 4.786921 1.775546 0.000000 10.208109 5.099833 2.810749 4.253266 2.180265 5.281364 1.109976 6.689423 2.179632 7.816216 2.800962 9.181778 4.226889 3.133313 2.582401 4.787300 4.446375 2.535709 3.095933 5.461078 5.163602 0.000000 10.207522 5.099221 2.809957 4.252314 2.180257 5.280233 1.109977 6.688540 2.179525 7.815469 2.800164 9.180881 4.226593 2.580686 3.133046 4.444812 4.787005 3.095939 2.536311 5.163033 5.459038 1.775445 0.000000 4.137174 11.589974 4.249028 2.807141 5.278536 2.178407 6.685551 1.110497 7.821698 2.185193 9.197140 2.797863 10.363862 4.783821 4.441275 3.131889 2.578089 5.160670 5.457607 3.093850 2.533664 6.810313 7.037349 0.000000 4.137117 11.590216 4.249883 2.807815 5.279664 2.178339 6.686432 1.110499 7.822435 2.185176 9.197540 2.797021 10.364323 4.442422 4.784074 2.579761 3.131681 5.459243 5.161585 2.532442 3.094020 7.039026 6.810288 1.777524 0.000000 11.591047 4.136902 4.250130 5.280182 2.808069 6.687081 2.178452 7.823071 1.110523 9.198308 2.185111 10.365003 2.797219 4.783974 4.442995 5.459161 5.162676 2.580095 3.131873 7.039321 6.811437 2.533008 3.093992 7.740764 7.943043 0.000000 11.589568 4.137411 4.248884 5.278403 2.807153 6.685310 2.178326 7.821276 1.110528 9.196735 2.185240 10.363158 2.797852 4.440766 4.783950 5.159934 5.458008 3.131926 2.578113 6.809677 7.037556 3.093980 2.533353 7.940356 7.739694 1.777441 0.000000 2.624038 12.784765 5.288605 4.260270 6.697124 2.817779 7.830584 2.187481 9.212410 1.107296 10.384632 2.155699 11.733428 5.170200 5.465912 4.453985 4.794486 7.049191 6.821827 2.587857 3.138173 7.952621 7.750883 3.103392 2.543778 9.469689 9.299869 0.000000 2.623416 12.785372 5.288712 4.260281 6.696841 2.818570 7.830638 2.187400 9.212455 1.107315 10.385092 2.155748 11.733730 5.467497 5.169292 4.795414 4.452615 6.820856 7.049080 3.140722 2.588093 7.751691 7.952195 2.542986 3.103325 9.301104 9.468203 1.778902 0.000000 12.784818 2.623603 5.288273 6.696477 4.260220 7.830084 2.818376 9.211850 2.187445 10.384450 1.107318 11.732905 2.155681 5.168437 5.467213 6.819991 7.049306 4.795416 4.452710 7.750781 7.952012 3.140294 2.587754 9.468075 9.299863 3.103335 2.543344 10.338627 10.491208 0.000000 12.785395 2.623612 5.288567 6.697262 4.260328 7.830860 2.817864 9.212705 2.187404 10.385092 1.107334 11.733837 2.155750 5.465596 5.170448 7.048756 6.822488 4.454014 4.794559 7.952666 7.751646 2.588051 3.138381 9.300582 9.469299 2.543567 3.103409 10.490974 10.339733 1.778823 0.000000 2.138766 14.148419 6.686963 5.282840 7.826786 4.247895 9.204299 2.810315 10.389344 2.178274 11.744686 1.112677 12.939175 7.037709 6.806095 5.468135 5.166454 7.748993 7.952488 4.780041 4.433489 9.292262 9.461899 2.588452 3.145969 10.329063 10.480999 3.084071 2.511093 11.960058 11.826379 0.000000 2.138796 14.148454 6.687400 5.283494 7.827696 4.247786 9.204816 2.811022 10.389968 2.178306 11.744859 1.112678 12.939560 6.806583 7.037468 5.167982 5.468528 7.954156 7.749768 4.431813 4.780237 9.463266 9.291528 3.148367 2.588328 10.483896 10.327844 2.510564 3.084121 11.825147 11.961139 1.803018 0.000000 14.149053 2.138708 6.687408 7.827897 5.283473 9.205179 4.247766 10.390289 2.810797 11.745358 2.178281 12.939938 1.112670 7.036967 6.807163 7.953516 7.750724 5.168178 5.468209 9.463116 9.292630 4.432498 4.779934 10.328782 10.483340 2.588184 3.147663 11.961086 11.826379 3.084074 2.510928 12.916975 13.042795 0.000000 14.148472 2.138758 6.687128 7.827180 5.283360 9.204463 4.248076 10.389479 2.810834 11.744732 2.178273 12.939036 1.112680 6.805531 7.038218 7.748690 7.953767 5.469060 5.166919 9.291727 9.462619 4.780485 4.433007 10.481858 10.328423 3.146865 2.588904 11.825811 11.960775 2.510813 3.084126 13.041095 12.916454 1.802991 0.000000 0.990452 15.999722 8.429522 7.142208 9.720873 5.852659 11.008425 4.568240 12.300358 3.290521 13.582164 2.031262 14.858922 8.534530 8.533766 7.269132 7.268325 9.814158 9.814103 6.001861 6.002077 11.089618 11.088726 4.766347 4.765490 12.372463 12.370645 3.538072 3.538298 13.660519 13.661429 2.412289 2.411278 14.944617 14.943724 0.000000 15.999859 0.990454 8.429399 9.720974 7.142341 11.008443 5.852629 12.300390 4.568328 13.582212 3.290490 14.858863 2.031283 8.532943 8.534876 9.813462 9.815116 7.269642 7.268284 11.088972 11.089426 6.002224 6.001552 12.371446 12.371604 4.765881 4.766212 13.660756 13.661384 3.537881 3.538332 14.943985 14.944035 2.412106 2.411532 16.839348 0.000000 C11H24O2 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 0 164.11649999999997 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,13,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s10;s2s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 6.6650028 0.1109357 0.1099549 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= 8001 NPrTT= 39126 LenC2= 6343 LenP2D= 20281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.23D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 161 161 161 163 163 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -582.843332360037 -582.940726028944 -0.097393668907 -583.199555171402 -0.258829142458 -583.209497534955 -0.009942363553 -583.214071595895 -0.004574060940 -583.214078872806 -0.000007276911 -583.214082316080 -0.000003443274 -583.214436351557 -0.000354035477 -583.214436422366 -0.000000070809 -583.214436422181 0.000000000184 -583.214436431197 -0.000000009016 -583.214436431416 -0.000000000219 -583.214436431434 -0.000000000018 -583.214436431433 0.000000000001 -583.214436431 14 5.800898803402e+02 -2.846993397609e+03 9.394755103376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 402653184 MDV= 275630723 LenX= 275630723 LenY= 275598598 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= 15931 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784694. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 1.10D+02 2.70D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 6.02D+00 4.16D-01. 111 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.08D-02 1.42D-02. 110 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 4.02D-06 2.86D-04. 39 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 1.52D-10 1.40D-06. 2 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 1.15D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 484 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.541 -0.001 110.952 -0.001 -0.006 100.870 200.194 0.000 186.363 -0.005 -0.014 176.372 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1282.200S 2017-06-10T16:59:28.000+02:00 -18.75146 -18.75146 -9.93729 -9.93729 -9.88846 -9.88846 -9.88480 -9.88480 -9.88421 -9.88421 -9.88398 -9.88398 -9.88362 -0.91573 -0.91571 -0.73059 -0.71912 -0.69769 -0.66862 -0.63345 -0.59399 -0.55368 -0.52243 -0.51459 -0.50880 -0.50672 -0.44546 -0.44407 -0.43070 -0.42477 -0.41019 -0.38974 -0.37474 -0.37164 -0.36433 -0.34794 -0.34466 -0.33594 -0.32163 -0.30838 -0.30209 -0.29779 -0.28784 -0.28397 -0.27644 -0.27561 -0.27240 -0.27153 -0.27012 -0.26765 -0.25256 -0.21063 -0.21063 0.04160 0.04212 0.08468 0.08846 0.08917 0.08945 0.10568 0.11772 0.11933 0.12780 0.12852 0.13799 0.14902 0.15012 0.15234 0.16104 0.16331 0.16694 0.17307 0.18744 0.19112 0.19457 0.19603 0.19781 0.20237 0.20243 0.20499 0.21062 0.21283 0.23510 0.23776 0.23801 0.24355 0.24520 0.24939 0.26810 0.28012 0.30130 0.30272 0.30501 0.30794 0.30962 0.30985 0.31125 0.33542 0.33612 0.34784 0.35415 0.37336 0.37618 0.38275 0.38540 0.41954 0.42397 0.43190 0.43359 0.46297 0.47491 0.48089 0.49279 0.50360 0.50583 0.52021 0.53659 0.54744 0.55544 0.56846 0.60896 0.65925 0.66375 0.75831 0.76455 0.77503 0.77647 0.83673 0.85593 0.87652 0.89518 0.91537 0.93459 0.95519 0.95734 0.96926 0.98110 0.98589 0.99251 0.99718 1.01119 1.02204 1.03296 1.03548 1.06631 1.09748 1.11079 1.12587 1.13683 1.13758 1.16733 1.16790 1.17397 1.17970 1.18153 1.18506 1.20374 1.24151 1.30124 1.31956 1.38145 1.46857 1.55608 1.66066 1.66074 22.47013 22.51322 22.55144 22.57900 22.60661 22.63341 22.65534 22.67132 22.68458 22.69289 22.69529 41.48881 41.48978 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 O O 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 -0.452471 -0.452464 -0.384640 -0.382359 -0.382388 -0.375816 -0.375771 -0.377388 -0.377401 -0.365503 -0.365491 -0.342337 -0.342330 0.194452 0.194514 0.192206 0.192187 0.192256 0.192161 0.195110 0.195089 0.195135 0.195045 0.188934 0.188884 0.188910 0.188893 0.213753 0.213788 0.213760 0.213765 0.186830 0.186820 0.186829 0.186809 0.340111 0.340118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.112361 -0.112346 0.004325 0.002033 0.002028 0.014383 0.014410 0.000430 0.000402 0.062038 0.062035 0.031314 0.031308 0.00000 2.84843715e-04 1.45000098e+00 -2.40147338e-03 1.75540565e+02 -7.78262600e-04 1.10952290e+02 -7.37448203e-04 -5.86714248e-03 1.00869666e+02 -3.7529 -0.0008 0.0008 0.0012 8.8906 22.8106 29.1010 46.4427 47.0605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0912 29.1011 46.4337 58.8274 80.3902 80.8477 93.7766 114.1387 130.4253 142.2288 150.0631 158.2811 161.6068 168.7496 236.2257 274.2685 274.6790 321.7443 331.7316 425.4572 443.0299 496.7992 508.7326 724.7168 731.0818 745.2612 766.0158 792.1108 827.7038 874.3706 929.2081 958.0840 958.9186 977.4369 984.1066 990.6604 1004.4673 1029.0563 1034.1143 1041.6109 1062.9518 1077.9247 1081.8015 1083.3529 1091.1644 1148.7013 1150.8913 1189.5130 1193.9886 1208.3123 1221.7550 1229.0620 1250.2543 1251.2120 1274.3434 1275.8140 1279.5047 1282.3211 1290.9046 1293.4110 1300.1091 1301.8189 1302.2624 1327.8147 1348.1481 1356.6158 1359.8151 1361.1353 1413.7107 1413.7826 1462.0509 1462.4157 1465.9291 1468.2353 1469.5473 1471.7221 1476.8845 1481.7889 1486.5059 1491.4429 1492.6270 2925.3822 2925.4114 2950.7781 2950.8438 2952.7107 2953.5170 2956.7116 2962.9699 2967.3851 2972.4181 2972.4489 2984.2041 2988.1217 2992.5790 2992.7572 2993.1936 3000.8896 3015.5494 3030.0408 3041.6477 3059.6368 3060.1218 3563.2740 3563.3186 4.5105 5.0107 3.1816 2.0028 4.2927 2.2606 2.3358 1.9157 2.3865 1.9464 4.3341 2.1769 2.0129 4.8797 3.7410 1.0865 1.0867 4.8531 3.4198 3.1692 4.1873 3.0213 3.3474 1.0619 1.0773 1.0937 1.1080 1.1345 1.1805 1.2173 1.2189 8.0321 6.8262 4.5356 1.1736 3.5572 3.8607 1.0809 2.6258 4.1130 2.5875 2.3189 2.0989 2.2074 3.8218 1.4178 1.3293 1.1626 1.6426 1.2933 1.4442 1.3289 1.3362 1.3037 1.2335 1.2937 1.0377 1.0725 1.0775 1.1496 1.0996 1.3149 1.1211 1.3698 1.4565 1.7065 1.5671 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