Gaussian 09 GINC-KIMIK2027 CBGUSER 000157736 EM64L-G09RevD.01 30-Aug-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 282.1861999999998 0 1 AuxInfo=1/0/N:22,10,11,21,16,17,13,18,19,15,7,9,8,12,6,14,20,5,2,4,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,16.3,17.3,20.1/rA:49OOOO1NCCCCCCC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s8;s8;;s12;s1;s13;s12;s12;s14s16;s14s17;s3s4s15;s3;s21;s6;s7;s7;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s15;s2;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2051.inp" -scrdir="/scratch/" chk=000157736.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 000157736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 21 21 21 22 22 22 9 14 6 40 20 21 20 7 8 27 7 9 23 24 25 10 11 26 28 29 30 31 32 33 34 35 13 16 17 15 36 37 18 19 20 38 39 18 41 19 42 43 44 22 45 46 47 48 49 1.4241 1.3693 1.4303 0.9726 1.3663 1.4312 1.2232 1.4566 1.4566 1.0199 1.5305 1.5271 1.096 1.0982 1.0962 1.5261 1.5254 1.0978 1.0965 1.0968 1.0959 1.0942 1.0958 1.0955 1.0959 1.0957 1.4911 1.3949 1.3949 1.5342 1.0978 1.0973 1.395 1.3948 1.5116 1.0958 1.0972 1.3947 1.0869 1.3949 1.0864 1.086 1.0865 1.5139 1.0959 1.0957 1.0948 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 6 20 7 7 8 2 2 2 7 7 9 5 5 5 6 6 24 5 5 5 10 10 11 1 1 1 6 6 28 8 8 8 30 30 31 8 8 8 33 33 34 13 13 16 12 12 12 15 15 36 1 1 18 13 13 13 20 20 38 12 12 18 12 12 19 14 14 16 14 14 17 3 3 4 3 3 3 22 22 45 21 21 21 47 47 48 1 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 40 21 8 27 27 7 9 23 9 23 23 6 24 25 24 25 25 10 11 26 11 26 26 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 15 36 37 36 37 37 18 19 19 20 38 39 38 39 39 18 41 41 19 42 42 16 43 43 17 44 44 4 15 15 22 45 46 45 46 46 47 48 49 48 49 49 116.703 107.7547 115.4978 110.9463 108.6315 110.1776 108.2064 108.5691 107.3263 113.3307 109.8901 109.3298 112.0847 110.398 111.5265 108.2662 108.592 105.7191 110.2804 109.4478 110.5653 111.0536 108.8841 106.5474 108.8428 107.7502 112.8293 109.297 108.8813 109.1881 111.4143 112.2179 110.5276 107.8986 107.5333 107.0263 110.7027 111.5104 111.1882 107.7476 107.5122 108.0121 120.0334 119.9736 119.993 112.2678 109.6101 110.0358 109.7835 109.2838 105.6456 119.9822 120.013 120.0048 112.4798 110.3505 109.8532 107.5816 109.7339 106.6528 120.0116 120.6616 119.3261 119.9988 120.968 119.0309 119.9901 122.3653 117.6177 120.0016 120.297 119.7013 125.8914 108.8714 125.2372 109.0084 109.3683 109.5434 109.6775 109.8026 109.4259 110.6539 110.5574 110.9799 106.8022 108.8891 108.8417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 40 40 40 21 21 20 20 20 8 8 8 27 27 27 7 7 7 27 27 27 2 2 2 9 9 9 23 23 23 2 2 2 7 7 7 23 23 23 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 36 36 36 37 37 37 1 1 19 19 1 1 18 18 13 13 38 38 39 39 12 12 41 41 12 12 42 42 3 3 3 45 45 45 46 46 46 1 1 1 1 1 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 9 9 9 14 14 6 6 6 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 6 28 29 18 19 7 9 23 4 15 22 45 46 6 24 25 6 24 25 10 11 26 10 11 26 5 24 25 5 24 25 5 24 25 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 37 15 36 37 18 41 18 41 19 42 19 42 20 38 39 20 38 39 20 38 39 16 43 16 43 17 44 17 44 3 4 3 4 3 4 14 43 14 43 14 44 14 44 47 48 49 47 48 49 47 48 49 149.2913 -92.2926 28.3169 30.008 -149.9712 64.6432 -58.7441 -176.8163 0.0008 -179.9411 179.9994 60.0912 -59.8345 177.5937 -61.6253 55.594 -61.153 59.628 176.8473 -79.5717 157.9736 40.9038 160.0888 37.6341 -79.4357 -178.3558 59.6375 -54.6951 -57.8956 -179.9023 65.7651 64.7468 -57.2599 -171.5925 58.8609 -58.5775 -177.7729 -61.3934 -178.8318 61.9727 175.6543 58.2159 -60.9795 -55.2308 65.8863 -174.7284 66.2749 -172.6079 -53.2226 -176.7105 -55.5933 63.7919 -179.6635 60.3889 -60.2244 58.3446 -61.603 177.7837 -60.0904 179.962 59.3488 -89.9923 147.7214 31.9575 89.994 -32.2923 -148.0562 179.9928 -0.2976 0.0065 179.7161 -179.9941 0.5621 -0.0078 -179.4516 -60.3733 179.4843 62.1689 61.8146 -58.3278 -175.6433 177.2496 57.1072 -60.2082 -179.9746 1.9597 0.0046 -178.0612 179.9732 -0.0355 -0.0059 179.9853 121.2284 -58.714 -117.0413 63.0163 -1.381 178.6766 -0.0049 178.1513 -179.7183 -1.5622 0.0075 -179.9838 179.462 -0.5292 -57.9162 60.2025 -178.9192 61.8007 179.9193 -59.2024 -177.9224 -59.8037 61.0746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 15210 LenP2D= 46663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.06D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00186 0.00340 0.00358 0.00401 0.00439 0.00491 0.00582 0.00608 0.00783 0.00954 0.01026 0.01374 0.01700 0.02076 0.02114 0.02139 0.02155 0.02157 0.02159 0.02162 0.02171 0.02245 0.02404 0.02679 0.04038 0.04285 0.04324 0.04397 0.04491 0.04678 0.04963 0.05037 0.05394 0.05431 0.05469 0.05549 0.05576 0.05598 0.05660 0.05685 0.05695 0.05802 0.05822 0.05901 0.05932 0.06563 0.07470 0.09036 0.09129 0.09297 0.11095 0.11120 0.12324 0.12624 0.12833 0.12904 0.13588 0.13652 0.15507 0.15797 0.15963 0.15981 0.15998 0.16001 0.16002 0.16003 0.16023 0.16044 0.16057 0.16121 0.16213 0.16344 0.16612 0.17019 0.17890 0.20721 0.20938 0.21861 0.21942 0.22035 0.22677 0.23076 0.23325 0.24057 0.24658 0.24965 0.25041 0.25106 0.25574 0.27457 0.28514 0.29470 0.29771 0.30278 0.30562 0.30969 0.31257 0.32092 0.33506 0.33591 0.33892 0.33939 0.34000 0.34010 0.34035 0.34058 0.34124 0.34137 0.34139 0.34148 0.34159 0.34162 0.34182 0.34209 0.34227 0.34235 0.34341 0.34413 0.34446 0.34788 0.35163 0.35221 0.35243 0.35782 0.36206 0.37537 0.38931 0.41514 0.41675 0.42358 0.43220 0.44204 0.46312 0.46507 0.46738 0.48213 0.51530 0.52767 0.52969 0.92544 RFO step: Lambda=-1.79620484D-08. 1 2 0.00079380 0.00000076 0.00000039 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 2.79549 2.65598 2.77904 1.87695 2.63588 2.82882 2.37072 2.79646 2.81752 1.94431 2.92864 2.89644 2.08944 2.10270 2.08763 2.92072 2.91454 2.11429 2.09248 2.09077 2.08896 2.08797 2.09095 2.08673 2.09003 2.09237 2.87644 2.67530 2.68574 2.94925 2.08808 2.09058 2.67603 2.67552 2.87239 2.09247 2.08284 2.67053 2.07392 2.66046 2.07151 2.06673 2.06867 2.88289 2.08726 2.08904 2.08574 2.08546 2.08919 2.06468 1.86402 2.03200 2.03930 1.94558 1.93799 1.93300 1.93428 1.83020 1.95265 1.91333 1.89599 1.93898 1.98434 1.89902 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0.00005 0.00005 0.00013 0.00016 0.00016 -0.00009 -0.00012 -0.00012 -0.00019 -0.00022 -0.00022 0.00016 0.00011 0.00008 0.00016 0.00011 0.00008 0.00016 0.00011 0.00008 0.00007 0.00009 0.00006 0.00004 0.00006 0.00003 0.00007 0.00009 0.00006 0.00002 0.00004 0.00002 0.00004 0.00005 0.00003 0.00003 0.00005 0.00003 -0.00016 -0.00015 -0.00015 -0.00018 -0.00017 -0.00017 -0.00016 -0.00015 -0.00015 0.00023 0.00024 0.00020 0.00012 0.00013 0.00009 -0.00013 -0.00013 -0.00002 -0.00002 0.00014 0.00011 0.00003 0.00000 -0.00027 -0.00028 -0.00026 -0.00027 -0.00027 -0.00026 -0.00024 -0.00025 -0.00024 0.00013 0.00008 0.00004 -0.00002 -0.00012 -0.00007 -0.00003 0.00002 0.00055 0.00051 0.00060 0.00056 0.00055 0.00050 -0.00001 0.00004 -0.00001 0.00005 -0.00001 -0.00006 0.00002 -0.00003 -0.00009 -0.00009 -0.00009 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00009 -0.00002 0.00003 -0.00003 -0.00005 -0.00003 0.00004 -0.00001 -0.00007 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 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0.00000 -0.00002 -0.00054 -0.00060 -0.00050 0.00043 0.00053 -0.00072 -0.00062 -0.00064 0.00008 0.00000 -0.00245 -0.00251 -0.00258 0.00105 0.00111 0.00115 0.00102 0.00109 0.00112 -0.00039 -0.00045 -0.00046 -0.00035 -0.00040 -0.00042 0.00000 -0.00004 -0.00010 -0.00008 -0.00012 -0.00018 -0.00006 -0.00009 -0.00015 -0.00010 -0.00005 -0.00009 -0.00007 -0.00002 -0.00007 -0.00010 -0.00005 -0.00010 0.00036 0.00034 0.00034 0.00041 0.00038 0.00039 0.00048 0.00046 0.00046 -0.00027 -0.00023 -0.00025 -0.00024 -0.00020 -0.00022 -0.00032 -0.00028 -0.00030 -0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00005 0.00008 0.00011 0.00002 0.00005 -0.00010 -0.00016 -0.00005 -0.00010 -0.00021 -0.00029 -0.00019 -0.00019 -0.00027 -0.00017 -0.00020 -0.00028 -0.00019 0.00005 0.00003 -0.00005 -0.00007 -0.00007 -0.00004 0.00002 0.00006 0.00111 0.00103 0.00118 0.00109 0.00108 0.00099 0.00003 0.00005 0.00000 0.00002 0.00003 -0.00001 0.00009 0.00005 -0.00017 -0.00018 -0.00018 -0.00006 -0.00008 -0.00007 -0.00005 -0.00006 -0.00006 2.79547 2.65599 2.77913 1.87693 2.63590 2.82879 2.37068 2.79643 2.81756 1.94430 2.92857 2.89645 2.08943 2.10270 2.08762 2.92073 2.91451 2.11423 2.09244 2.09076 2.08894 2.08796 2.09094 2.08673 2.09002 2.09235 2.87641 2.67529 2.68572 2.94923 2.08807 2.09057 2.67602 2.67549 2.87240 2.09247 2.08283 2.67051 2.07391 2.66046 2.07149 2.06672 2.06866 2.88289 2.08723 2.08903 2.08573 2.08545 2.08918 2.06474 1.86409 2.03213 2.03923 1.94558 1.93802 1.93305 1.93423 1.83020 1.95257 1.91338 1.89603 1.93892 1.98436 1.89899 1.87883 1.88887 1.87058 1.92840 1.89681 1.93362 1.93385 1.88617 1.88474 1.83727 1.90843 1.92747 1.93776 1.91001 1.94036 1.91793 1.95078 1.92817 1.88138 1.90033 1.88383 1.93272 1.92045 1.94478 1.89094 1.88199 1.89141 2.11371 2.10944 2.05907 1.96343 1.92669 1.92801 1.88730 1.88016 1.87530 2.16783 2.01956 2.09580 1.93889 1.90114 1.93747 1.88407 1.90902 1.89185 2.12422 2.08443 2.07453 2.11544 2.08281 2.08489 2.08040 2.11367 2.08912 2.09123 2.07551 2.11644 2.14994 1.94304 2.19004 1.86359 1.89065 1.88470 1.96808 1.96476 1.88901 1.93244 1.93803 1.91587 1.89261 1.89290 1.89087 3.03449 -1.16582 0.97464 0.05766 -3.08117 1.35806 -0.81973 -2.86248 0.02505 -3.09812 2.90727 0.78310 -1.25900 2.64532 -1.51535 0.56768 -1.38367 0.73884 2.82187 -1.33307 2.82481 0.75675 2.69233 0.56703 -1.50104 2.99182 0.80876 -1.20765 -1.12400 2.97612 0.95970 0.98052 -1.20254 3.06423 0.98363 -1.07962 3.05521 -1.18308 3.03687 0.88851 2.98551 0.92227 -1.22608 -1.12239 0.96561 3.06358 0.98090 3.06891 -1.11630 3.04261 -1.15257 0.94541 3.10147 1.01143 -1.08696 0.97950 -1.11054 3.07425 -1.08308 3.11006 1.01167 -1.44231 2.73100 0.65938 1.65115 -0.45873 -2.53036 3.08002 -0.05992 -0.01478 3.12846 -3.08126 0.04979 0.01366 -3.13847 -1.10950 3.10061 1.01881 1.02282 -1.05026 -3.13206 3.04465 0.97157 -1.11023 -3.12230 0.02059 0.01642 -3.12388 3.12142 -0.01553 -0.01753 3.12870 2.19161 -0.93105 -2.00826 1.15227 0.04683 -3.07583 -0.00006 3.14025 3.13989 -0.00298 0.00224 3.13908 -3.12880 0.00804 -1.06855 1.03492 3.12528 1.00590 3.10937 -1.08345 -3.13382 -1.03035 1.06001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.004859 0.000794 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.409809e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 21 21 21 22 22 22 9 14 6 40 20 21 20 7 8 27 7 9 23 24 25 10 11 26 28 29 30 31 32 33 34 35 13 16 17 15 36 37 18 19 20 38 39 18 41 19 42 43 44 22 45 46 47 48 49 1.4793 1.4055 1.4706 0.9932 1.3948 1.4969 1.2545 1.4798 1.491 1.0289 1.5498 1.5327 1.1057 1.1127 1.1047 1.5456 1.5423 1.1188 1.1073 1.1064 1.1054 1.1049 1.1065 1.1043 1.106 1.1072 1.5221 1.4157 1.4212 1.5607 1.105 1.1063 1.4161 1.4158 1.52 1.1073 1.1022 1.4132 1.0975 1.4079 1.0962 1.0937 1.0947 1.5256 1.1045 1.1055 1.1037 1.1036 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 6 20 7 7 8 2 2 2 7 7 9 5 5 5 6 6 24 5 5 5 10 10 11 1 1 1 6 6 28 8 8 8 30 30 31 8 8 8 33 33 34 13 13 16 12 12 12 15 15 36 1 1 18 13 13 13 20 20 38 12 12 18 12 12 19 14 14 16 14 14 17 3 3 4 3 3 3 22 22 45 21 21 21 47 47 48 1 2 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 14 40 21 8 27 27 7 9 23 9 23 23 6 24 25 24 25 25 10 11 26 11 26 26 6 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 17 17 15 36 37 36 37 37 18 19 19 20 38 39 38 39 39 18 41 41 19 42 42 16 43 43 17 44 44 4 15 15 22 45 46 45 46 46 47 48 49 48 49 49 118.2976 106.8007 116.4252 116.8435 111.4737 111.0385 110.7529 110.8258 104.863 111.8789 109.626 108.6323 111.0952 113.6942 108.806 107.645 108.2261 107.1741 110.4936 108.6765 110.7924 110.7982 108.0683 107.9863 105.2692 109.3459 110.434 111.0272 109.4377 111.1699 109.8921 111.7749 110.4734 107.7928 108.88 107.9348 110.7345 110.0323 111.4277 108.3467 107.8305 108.3698 121.1078 120.8622 117.9746 112.4949 110.3911 110.4679 108.1345 107.7244 107.448 124.2083 115.7116 120.0799 111.0882 108.9262 111.0076 107.9469 109.3799 108.4009 121.7098 119.4299 118.8602 121.2067 119.337 119.4536 119.1979 121.1054 119.6966 119.8187 118.918 121.2628 123.1802 111.331 125.4794 106.7715 108.3231 107.9907 112.7631 112.5784 108.2283 110.7207 111.0406 109.7697 108.4392 108.4552 108.3395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 40 40 40 21 21 20 20 20 8 8 8 27 27 27 7 7 7 27 27 27 2 2 2 9 9 9 23 23 23 2 2 2 7 7 7 23 23 23 5 5 5 11 11 11 26 26 26 5 5 5 10 10 10 26 26 26 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 36 36 36 37 37 37 1 1 19 19 1 1 18 18 13 13 38 38 39 39 12 12 41 41 12 12 42 42 3 3 3 45 45 45 46 46 1 1 1 1 1 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 9 9 9 14 14 6 6 6 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 6 28 29 18 19 7 9 23 4 15 22 45 46 6 24 25 6 24 25 10 11 26 10 11 26 5 24 25 5 24 25 5 24 25 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 15 36 37 15 36 37 18 41 18 41 19 42 19 42 20 38 39 20 38 39 20 38 39 16 43 16 43 17 44 17 44 3 4 3 4 3 4 14 43 14 43 14 44 14 44 47 48 49 47 48 49 47 48 173.8946 -66.7619 55.8711 3.2788 -176.5687 77.8528 -46.9317 -163.9714 1.4305 -177.5091 166.7146 45.0126 -71.9875 151.5059 -86.8868 32.4599 -79.337 42.2704 161.617 -76.3567 161.8755 43.3851 154.279 32.5112 -85.9792 171.419 46.3408 -69.1878 -64.3958 170.526 54.9974 56.183 -68.8951 175.5763 56.3632 -61.8549 175.0562 -67.7812 174.0007 50.9118 171.0633 52.8452 -70.2437 -64.3292 55.306 175.5108 56.1785 175.8136 -63.9815 174.3011 -66.0637 54.1412 177.717 57.9639 -62.2643 56.1352 -63.6179 176.154 -62.0374 178.2095 57.9814 -82.6364 156.4774 37.7799 94.602 -26.2842 -144.9817 176.468 -3.4391 -0.8478 179.245 -176.5371 2.8622 0.7856 -179.815 -63.5579 177.6681 58.3841 58.6138 -60.1602 -179.4442 174.4573 55.6833 -63.6007 -178.8975 1.1781 0.9436 -178.9807 178.8483 -0.8879 -1.0059 179.2579 125.5063 -53.4039 -115.1324 65.9575 2.6214 -176.2887 -0.0052 179.9202 179.9025 -0.1721 0.1268 179.8567 -179.2718 0.458 -61.2135 59.307 179.076 57.6375 178.1581 -62.073 -179.5519 -59.0314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,10,11,21,16,17,13,18,19,15,7,9,8,12,6,14,20,5,2,4,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,16.3,17.3,20.1/rA:49OOOO1NCCCCCCC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s8;s8;;s12;s1;s13;s12;s12;s14s16;s14s17;s3s4s15;s3;s21;s6;s7;s7;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s15;s2;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780499 0.000000 6.189603 8.589147 0.000000 6.752864 9.312826 2.307060 0.000000 3.526317 3.702681 6.176247 7.535690 0.000000 2.401075 1.430337 7.567259 8.573438 2.477970 0.000000 2.950032 2.399224 7.056330 8.084768 1.456560 1.530509 0.000000 4.563637 4.798126 6.046593 7.367111 1.456644 3.772752 2.400074 0.000000 1.424146 2.401909 6.666304 7.626043 2.995742 1.527131 2.554583 4.328375 0.000000 4.400657 5.273299 5.088846 6.102371 2.447813 4.402675 3.078357 1.526091 4.628134 0.000000 5.745581 6.065773 6.057260 7.712127 2.434798 4.888381 3.704499 1.525398 5.328265 2.515621 0.000000 4.159032 6.935652 3.573482 3.571357 6.153874 6.281731 6.412490 6.693376 4.964494 5.876227 7.334085 0.000000 5.650112 8.426275 3.468999 3.065769 7.443870 7.743703 7.820781 7.862350 6.417223 6.955996 8.346103 1.491080 0.000000 1.369316 4.147698 5.107221 5.564791 4.122055 3.611085 3.944234 4.990229 2.378202 4.532101 6.002978 2.789716 4.280796 0.000000 6.390914 9.094568 2.342637 2.432035 7.473119 8.229184 8.107429 7.701144 7.002608 6.785290 7.928307 2.512107 1.534169 5.065080 0.000000 3.666079 6.332825 4.246377 4.800973 5.721165 5.597192 5.987014 6.519919 4.151487 6.007527 7.114124 1.394904 2.500218 2.415843 3.339122 0.000000 3.666376 6.375688 3.763623 3.400954 5.706733 5.863385 5.797554 6.094356 4.749814 5.096321 6.934532 1.394926 2.499485 2.415916 3.338371 2.415978 0.000000 2.393765 4.965541 4.968834 5.670650 4.721667 4.256768 4.802589 5.706324 2.782223 5.394216 6.460364 2.416044 3.781791 1.394974 4.563094 1.394740 2.789834 0.000000 2.393972 5.019916 4.563164 4.546789 4.704041 4.601017 4.564056 5.214657 3.614629 4.356423 6.261968 2.416003 3.781316 1.394785 4.562576 2.789630 1.394851 2.416061 0.000000 6.336449 8.928175 1.366321 1.223173 6.989330 8.059797 7.665343 6.950311 7.033203 5.858861 7.173159 3.019395 2.532227 5.110173 1.511636 4.037526 3.229693 4.980027 4.350862 0.000000 6.556749 8.708681 1.431177 2.716208 6.000234 7.702356 6.920174 5.538110 7.051637 4.448254 5.482058 4.617456 4.687332 5.660225 3.676641 5.334249 4.421066 5.814980 4.990530 2.366146 0.000000 6.810095 8.649593 2.398249 4.205710 5.477545 7.500719 6.623899 4.894866 7.023731 4.117437 4.465175 5.528963 5.772443 6.111928 4.723656 5.934898 5.413700 6.214288 5.718593 3.662302 1.513913 0.000000 3.344867 2.044719 8.169162 9.372163 2.775703 1.096021 2.164516 4.124883 2.154401 5.039788 4.993040 7.023547 8.451632 4.464050 8.865799 6.195203 6.751009 4.866294 5.556528 8.763603 8.328244 7.966845 0.000000 3.929251 2.625094 7.999768 9.027635 2.107750 2.145250 1.098187 2.673782 3.482325 3.577802 3.902507 7.495424 8.900000 5.003432 9.160609 7.083093 6.827587 5.882099 5.571629 8.652414 7.744057 7.350573 2.457418 0.000000 2.663371 2.590058 6.771443 7.516672 2.120136 2.148008 1.096203 2.642906 2.832674 2.759228 4.123852 6.016158 7.419494 3.585403 7.779420 5.800832 5.202567 4.688532 3.923997 7.243181 6.578188 6.487074 3.055471 1.749275 0.000000 5.104959 4.805777 7.045796 8.230644 2.109636 4.007741 2.525299 1.097843 4.874471 2.149121 2.118020 7.608169 8.815485 5.720165 8.710456 7.455289 6.899428 6.557592 5.917870 7.907273 6.441006 5.810079 4.316641 2.339410 2.743424 0.000000 4.160047 3.979622 6.769303 8.310098 1.019919 2.679961 2.027565 2.046203 3.307811 3.317537 2.483905 6.810205 8.076183 4.802160 8.055999 6.219672 6.512437 5.198746 5.545568 7.666654 6.647027 5.958717 2.552964 2.382337 2.952062 2.535000 0.000000 2.045155 2.635377 7.405902 8.313119 3.998444 2.154338 3.490334 5.378997 1.096502 5.724391 6.316645 5.325505 6.742143 2.885117 7.463148 4.340650 5.278325 2.970439 4.223969 7.683890 7.929059 7.942283 2.466957 4.286647 3.804041 5.887413 4.152377 0.000000 2.107901 3.345390 5.996024 7.231630 2.673079 2.149226 2.805811 4.009602 1.096803 4.373658 4.751330 4.694335 6.063818 2.533252 6.452678 3.796896 4.673966 2.570526 3.746503 6.507623 6.428139 6.271091 2.478838 3.786962 3.232506 4.740300 2.866847 1.787692 0.000000 4.150505 5.556090 4.036672 5.190823 2.688536 4.568187 3.499592 2.179748 4.432993 1.095931 2.832043 4.952036 5.963084 3.976228 5.721715 5.116236 4.302513 4.671357 3.762492 4.837696 3.536198 3.301123 5.216396 4.230970 3.214416 3.072711 3.528213 5.499384 4.016178 0.000000 3.955001 4.767801 5.532000 6.182898 2.781870 4.157781 2.869284 2.188393 4.428574 1.094200 3.478790 5.781513 6.944130 4.204502 6.986244 5.985634 4.811209 5.287360 3.908278 6.081190 4.965070 4.917211 4.964102 3.359622 2.189786 2.486711 3.760398 5.502165 4.429388 1.770713 0.000000 5.454240 6.265154 5.279906 6.218120 3.397954 5.446614 4.051761 2.168561 5.723935 1.095837 2.715481 6.574683 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2.880204 3.540405 5.587194 4.493602 6.192957 7.340979 6.726253 6.806887 8.111289 8.289583 9.690203 8.592684 0.000000 4.653378 7.158161 4.659586 5.299305 7.038523 6.489570 7.097437 7.393698 4.966214 6.331948 8.116373 2.176126 2.764113 3.429970 3.389333 1.097473 3.429483 2.167652 3.912616 4.400866 5.931890 6.313846 7.001361 8.173397 6.783251 8.237757 7.762527 4.814828 4.689415 5.575981 5.945917 6.943128 8.565424 7.548232 9.009617 3.774917 2.562912 4.179670 2.951890 6.764598 0.000000 4.556234 7.035148 4.032886 2.929161 7.587268 6.928268 7.085912 7.592655 5.878570 6.331693 8.813403 2.179028 2.762093 3.433962 3.569784 3.426794 1.096196 3.921909 2.168277 3.213874 4.510717 5.546343 7.908874 7.917186 6.219247 7.917798 8.575288 6.179536 6.079858 6.253974 5.435011 6.620029 9.048045 8.778754 9.732755 2.467717 3.715132 4.360655 4.247851 6.185625 4.338684 0.000000 2.780539 4.917407 5.797902 6.665533 4.922028 4.121885 4.909335 5.623558 2.596171 4.954386 6.432118 3.453497 4.731336 2.191258 5.368857 2.173601 3.919263 1.093666 3.451370 5.886949 6.674964 6.662900 4.535460 5.958797 4.835571 6.485384 5.553371 2.424350 2.354467 4.295900 4.582434 5.852988 7.118109 5.915856 7.160562 5.571686 4.834046 6.348616 4.917289 4.728222 2.484741 5.015458 0.000000 2.573497 4.695417 5.320590 5.007184 5.652967 4.748007 4.857704 5.860446 4.049191 4.936183 7.275160 3.461932 4.744830 2.168370 5.502184 3.909756 2.186328 3.437507 1.094693 5.077003 5.460433 5.946430 5.808903 5.565399 3.967244 6.048305 6.617056 4.544087 4.507802 5.133177 3.872698 5.451743 7.678008 7.408705 8.032517 4.798357 5.547349 6.489362 5.805571 3.808027 5.007128 2.515063 4.347820 0.000000 6.121864 8.565224 2.121420 2.543170 7.388566 7.989849 7.434266 6.656074 7.178801 5.155966 7.513576 4.543087 4.745981 5.329075 4.052691 5.349544 4.076164 5.711554 4.524968 2.623687 1.104530 2.202556 8.930973 8.241165 6.504203 6.865985 8.374240 7.911009 6.887610 5.194751 4.692642 4.776058 7.273028 7.610748 8.554507 4.846485 5.798707 4.748422 4.345206 7.900187 6.015058 3.830874 6.570335 4.659821 0.000000 7.690585 10.206240 2.117816 2.881210 8.692330 9.513899 8.938647 7.838964 8.624510 6.325357 8.437845 5.554061 5.334386 6.802905 4.186450 6.330192 5.436959 6.919016 6.100829 2.810845 1.105473 2.201005 10.386894 9.778490 8.078236 8.114475 9.624802 9.318876 8.191111 6.208051 6.094834 5.793439 8.042780 8.436968 9.513507 5.463280 6.266348 4.547537 4.400790 9.587057 6.753239 5.170361 7.699647 6.368989 1.790514 0.000000 5.644870 7.931514 2.684807 4.547032 5.760689 6.982093 6.267858 4.851999 6.237613 3.354055 5.357073 5.098184 5.635747 5.115000 4.835964 5.239927 4.964792 5.257129 4.978533 3.923973 2.176474 1.103727 7.730900 7.142498 5.583333 5.286063 6.630778 7.074572 5.613302 3.162352 3.412317 2.871610 5.046646 5.327239 6.447727 6.183980 6.487118 5.688521 4.512590 7.526755 5.732313 5.267790 5.759569 5.299140 2.543451 3.113370 0.000000 7.309761 9.675455 2.673596 4.743995 7.352536 8.677954 7.990491 6.374809 7.849117 4.963219 6.585483 6.006555 6.129256 6.628258 4.937377 6.224385 6.125865 6.536473 6.439551 4.045587 2.180395 1.103580 9.366857 8.869625 7.354597 6.829328 8.146478 8.609421 7.141889 4.633647 5.171200 4.357824 6.100318 6.443690 7.669726 6.671272 6.896006 5.511363 4.550724 9.277636 6.486603 6.306755 7.006278 6.848984 3.116687 2.554518 1.790709 0.000000 7.127184 9.277134 3.399156 4.881732 7.060495 8.422833 7.524140 5.931122 7.831934 4.567042 6.346322 6.440533 6.760308 6.646262 5.795843 6.823433 6.152159 6.930299 6.262563 4.580069 2.165757 1.105549 9.214477 8.257978 6.753287 6.100486 7.905844 8.723659 7.272845 4.652561 4.638167 3.746251 5.778576 6.507884 7.373339 7.111435 7.690968 6.457803 5.658581 8.822330 7.335986 6.176395 7.508439 6.383411 2.557636 2.546926 1.792487 1.791063 0.000000 0.3473850 0.1428962 0.1113806 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= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17391 NPrTT= 87279 LenC2= 14832 LenP2D= 45085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.05D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 263 263 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1017.80332363303 -1017.87754873279 -0.074225099761 -1018.17034219836 -0.292793465566 -1016.97618655872 1.194155639640 -1018.16679732272 -1.190610764005 -1018.30102328579 -0.134225963066 -1018.30195735052 -0.000934064733 -1018.30237716654 -0.000419816022 -1018.30243630288 -0.000059136330 -1018.30244354367 -0.000007240790 -1018.30262416979 -0.000180626121 -1018.30262484036 -0.000000670570 -1018.30262470811 0.000000132244 -1018.30262499668 -0.000000288569 -1018.30262502871 -0.000000032025 -1018.30262502940 -0.000000000696 -1018.30262502952 -0.000000000118 -1018.30262502956 -0.000000000035 -1018.30262503 18 1.014825778360e+03 -6.165595648784e+03 2.238012639717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.14903165e-02 1.01617595e+00 9.76305863e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 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 1 1 1 1 -0.011309109 0.007637818 -0.029895054 -0.030588515 -0.011604884 -0.000500231 -0.003370590 -0.001817790 0.016744676 0.009780063 0.007468083 -0.042241304 0.004343293 -0.007837234 0.002501735 0.013255351 0.003460322 -0.003825562 -0.003390401 -0.006867838 0.003106555 0.013467032 0.012018575 0.005424271 -0.016388436 0.002276960 0.024115476 0.004090568 0.003306222 -0.005908328 0.002810552 0.004714353 0.001404014 0.013379202 -0.003636658 0.003433764 0.011583257 -0.006137422 -0.004471217 0.007319641 -0.001533048 0.005824336 0.004342713 0.000651294 0.007782567 -0.004312553 -0.000567518 0.002938362 -0.005939656 0.000504745 -0.008202361 0.005283760 -0.006379756 0.016242805 -0.003638177 0.003375613 -0.014516545 0.000846110 -0.025127537 0.038950324 -0.011479813 0.026711757 -0.012396273 -0.000516876 -0.002766381 0.008956816 -0.004252189 -0.002441194 0.004977131 -0.012735031 0.000524182 -0.004723553 0.007459624 -0.000795965 -0.002153328 -0.010613802 0.003670618 -0.009651577 -0.003217479 0.002241794 0.010381147 -0.005069907 -0.005348406 0.006040151 0.006285466 0.004156983 0.001252651 0.002628417 -0.003291694 0.005057159 -0.001053284 -0.005150615 -0.004747090 0.000580305 0.006460131 -0.003712690 0.000787388 0.005322332 -0.002594659 0.005099999 -0.002894312 0.003230066 -0.005972048 0.001085154 0.004854605 0.003990757 0.001327767 -0.004743925 0.002627654 -0.002284729 0.005588139 0.008034363 -0.002029602 -0.000812833 -0.002923053 0.002135783 0.002251620 0.009898184 -0.005238825 -0.012679835 0.003758396 -0.002124595 0.004910752 0.005094991 0.001351652 -0.003550237 -0.006212219 -0.000756058 0.002234461 -0.004925683 0.001273648 -0.004130434 -0.000216517 -0.002376876 -0.007792669 0.005568504 0.000945997 -0.005990706 -0.006317780 -0.002187826 0.000717178 0.003712651 0.003621845 0.004353705 -0.001585123 0.004953131 -0.004034057 0.042241304 0.009227372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1018.32892080535 -1018.32892991163 -0.000009106288 -1018.32892991049 0.000000001138 -1018.32892993822 -0.000000027723 -1018.32892995707 -0.000000018856 -1018.32892995929 -0.000000002219 -1018.32892995946 -0.000000000164 -1018.32892995946 -0.000000000005 -1018.32892996 8 1.013270468006e+03 -6.040443589294e+03 2.176556189564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801485 -18.793882 -18.755080 -18.750551 -13.980200 -10.023392 -9.964230 -9.953503 -9.950459 -9.949055 -9.930536 -9.914928 -9.913220 -9.908635 -9.906937 -9.906661 -9.906289 -9.903117 -9.902477 -9.894372 -9.887593 -9.878978 -1.001404 -0.969294 -0.923951 -0.919186 -0.821439 -0.778672 -0.730316 -0.710764 -0.699857 -0.683645 -0.675612 -0.656075 -0.620241 -0.611368 -0.595373 -0.563830 -0.557549 -0.538440 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13229 0.85942 0.93654 0.91530 0.98660 1.30951 1.14247 0.21205 0.47364 0.35289 1.13236 0.85947 0.94603 0.91398 1.14299 1.21126 1.08150 0.38781 0.45492 0.31960 1.13244 0.85922 0.95598 0.89234 1.20864 1.02196 1.17593 0.42167 0.19962 0.39319 1.13253 0.85916 0.97452 0.85991 1.05108 1.26351 1.06298 0.38389 0.44770 0.22653 1.15935 0.83105 0.82824 0.77653 1.04637 0.96209 1.03568 0.24115 0.17850 0.28376 1.17447 0.81394 0.74394 0.56392 0.90268 0.82414 0.81058 0.13466 0.03546 0.11733 1.17433 0.81422 0.73185 0.64021 0.95480 0.83143 0.84816 0.25409 0.05761 0.12718 1.17442 0.81421 0.73530 0.53219 0.86282 0.79885 0.90317 0.08190 0.02519 0.10335 1.17441 0.81411 0.74722 0.62748 0.81019 0.97462 0.80524 0.06050 0.19562 0.09703 1.17427 0.81430 0.72789 0.67660 0.86064 0.91706 0.92411 0.11884 0.20873 0.24003 1.17426 0.81431 0.72512 0.69749 0.91370 0.90166 0.89107 0.21898 0.20251 0.18040 1.17438 0.81402 0.75297 0.39832 0.89601 0.78319 0.90795 -0.14806 0.19856 -0.25936 1.17426 0.81420 0.72145 0.69345 0.87107 0.86081 0.94039 0.11332 0.13875 0.24652 1.17446 0.81403 0.77593 0.30560 0.76233 0.81412 0.95436 -0.06669 0.18565 -0.10621 1.17427 0.81417 0.72846 0.65515 0.92715 0.85941 0.89203 0.19658 0.08692 0.16110 1.17439 0.81400 0.74885 0.57403 0.91317 0.76787 0.92880 0.07762 0.24899 0.15817 1.17440 0.81404 0.75367 0.55227 0.92268 0.75780 0.92808 0.10793 0.24158 0.12827 1.17431 0.81412 0.74647 0.52995 0.92676 0.80257 0.90955 0.05261 0.27481 0.11425 1.17434 0.81410 0.74798 0.55055 0.91648 0.79050 0.92273 0.07126 0.25855 0.15629 1.17469 0.81394 0.81099 0.24272 0.72416 0.81744 0.87985 0.14493 0.05273 0.05539 1.17444 0.81422 0.75014 0.60208 0.94593 0.79141 0.83772 0.14884 0.06231 0.10110 1.17421 0.81434 0.72542 0.68990 0.90627 0.89882 0.91537 0.18791 0.17383 0.19455 0.51752 0.26792 0.51304 0.25272 0.51394 0.26569 0.51623 0.29324 0.50730 0.23824 0.51336 0.25848 0.50741 0.25597 0.50855 0.27698 0.51198 0.25979 0.51014 0.29215 0.51009 0.27241 0.50830 0.26947 0.51112 0.27941 0.51122 0.24924 0.51313 0.26932 0.50746 0.25963 0.51002 0.24578 0.48132 0.16684 0.51637 0.25558 0.51417 0.22991 0.51649 0.23439 0.51255 0.24125 0.51152 0.25527 0.51377 0.26312 0.50913 0.24627 0.50893 0.26217 0.50737 0.28402 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O 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 H H H H -0.320708 -0.449906 -0.261007 -0.261802 -0.342720 -0.121116 -0.433876 -0.031402 -0.306411 -0.662480 -0.719486 0.482025 -0.574222 0.386433 -0.495227 -0.405879 -0.380719 -0.345414 -0.402772 0.283160 -0.228193 -0.680619 0.214565 0.234241 0.220368 0.190532 0.254460 0.228158 0.236622 0.214468 0.228233 0.197717 0.217496 0.222231 0.209468 0.239538 0.217550 0.232910 0.244205 0.351848 0.228051 0.255922 0.249123 0.246200 0.233204 0.223116 0.244600 0.228902 0.208613 0.00000 -2.21135420e-02 1.09632525e+00 1.00764086e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0562 2.7866 2.5612 3.7852 -140.9512 -128.3608 -130.8485 -10.3397 1.5840 -6.7857 -7.5644 5.0261 2.5383 -10.3397 1.5840 -6.7857 21.2604 12.0622 9.6503 35.5155 43.3015 93.3362 -13.1266 -26.8014 2.9275 -2.6766 -8778.2025 -3489.1449 -758.4055 -134.3235 187.2700 278.1122 -120.3123 224.0359 -78.4569 -1967.6668 -1627.4432 -693.6713 -122.6703 7.2530 90.4532 0 -1018.32893 5.701E-9 9.983E-6 -5.6239322,3.736757,1.8871752,-7.6873128,1.1776693,-5.044972 C01 [X(C17H27N1O4)] -0.0221135 1.0963252 1.0076409 @ 0.000004286 -0.000011983 -0.000010365 0.000009830 -0.000045001 -0.000019499 0.000012283 0.000000998 0.000005097 -0.000017646 0.000000553 0.000027171 -0.000016041 -0.000004333 -0.000017702 -0.000002608 0.000039346 0.000044505 0.000008490 0.000000938 0.000016196 -0.000001865 0.000013255 0.000010117 -0.000011489 0.000006705 0.000024483 0.000007238 -0.000007427 -0.000000153 -0.000005755 -0.000003234 -0.000011526 -0.000000784 0.000004780 -0.000009447 -0.000003738 -0.000012385 -0.000000644 0.000005092 -0.000003459 -0.000006056 0.000001227 0.000000902 -0.000007580 -0.000000755 0.000003585 0.000006964 0.000005176 -0.000001202 -0.000002111 0.000004428 -0.000000865 0.000000774 -0.000005979 0.000001473 0.000006478 0.000011409 -0.000010748 -0.000044268 -0.000003253 0.000007158 -0.000013465 0.000003526 -0.000000713 -0.000012511 0.000002099 0.000007202 0.000000726 0.000003111 -0.000002107 0.000007966 -0.000002317 -0.000001248 0.000004389 0.000001640 -0.000010780 0.000010374 0.000014466 -0.000003361 0.000007339 -0.000002340 0.000007880 -0.000007950 -0.000000974 0.000000050 -0.000000353 -0.000001396 0.000002440 -0.000002457 -0.000004871 0.000005009 0.000000078 -0.000001137 -0.000001125 0.000001851 0.000002459 -0.000000286 0.000007702 0.000001466 0.000004530 0.000002308 0.000006678 0.000001652 0.000002467 -0.000000609 0.000003655 -0.000000777 0.000001721 -0.000000973 -0.000008587 -0.000002655 0.000005917 0.000005986 0.000001015 -0.000002728 -0.000006010 -0.000011828 0.000005185 -0.000006544 0.000002758 0.000000632 -0.000004392 -0.000003366 -0.000000866 0.000003541 0.000004418 0.000001056 -0.000001040 -0.000001587 -0.000001883 0.000003152 -0.000003077 0.000000411 0.000001155 -0.000005815 0.000000464 0.000001459 0.000001384 0.000000961 -0.000002786 -0.000002797 -0.000000033 -0.000005499 -0.000001518 0.000000001 -0.000000557 282.1861999999998 AuxInfo=1/0/N:22,10,11,21,16,17,13,18,19,15,7,9,8,12,6,14,20,5,2,4,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,16.3,17.3,20.1/rA:49OOOO1NCCCCCCC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s8;s8;;s12;s1;s13;s12;s12;s14s16;s14s17;s3s4s15;s3;s21;s6;s7;s7;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s15;s2;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000157736 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,10,11,21,16,17,13,18,19,15,7,9,8,12,6,14,20,5,2,4,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,16.3,17.3,20.1/rA:49OOOO1NCCCCCCC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s8;s8;;s12;s1;s13;s12;s12;s14s16;s14s17;s3s4s15;s3;s21;s6;s7;s7;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s15;s2;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10038.inp" -scrdir="/scratch/" chk=000157736-Freq.chk nprocshared=8 mem=21GB #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 000157736 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 16 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000040 0.085012 0.024705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.912494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.2879511813 274 636 274 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,10,11,21,16,17,13,18,19,15,7,9,8,12,6,14,20,5,2,4,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,16.3,17.3,20.1/rA:49OOOO1NCCCCCCC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s8;s8;;s12;s1;s13;s12;s12;s14s16;s14s17;s3s4s15;s3;s21;s6;s7;s7;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s15;s2;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.780566 0.000000 6.291367 8.982080 0.000000 6.772331 9.427145 2.331261 0.000000 3.713933 3.785528 7.676579 8.966184 0.000000 2.394132 1.470605 8.227650 9.011370 2.498505 0.000000 2.966783 2.485883 7.931179 8.857821 1.479820 1.549772 0.000000 4.456149 4.989141 7.111577 8.546962 1.490966 3.819708 2.530896 0.000000 1.479311 2.472789 7.119247 7.916229 3.045207 1.532729 2.553702 4.154616 0.000000 3.994139 5.364981 5.574777 7.043966 2.495064 4.245536 3.198308 1.545576 4.076781 0.000000 5.768152 6.237906 7.754745 9.466557 2.464636 4.955093 3.818879 1.542310 5.242207 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5.626456 4.764102 5.030681 5.882924 3.747643 4.855514 7.182978 2.464829 3.858998 1.415822 4.665887 2.815188 1.407856 2.453497 0.000000 6.399272 9.142845 1.394846 1.254533 8.398523 8.564197 8.451339 8.003524 7.374061 6.488464 8.799178 3.073873 2.540317 5.175658 1.520005 4.047048 3.369447 5.008950 4.467931 0.000000 6.622709 9.139671 1.496946 2.763083 7.626316 8.418884 7.867180 6.833527 7.527391 5.302869 7.493352 4.772888 4.806031 5.769949 3.798278 5.441461 4.620631 5.912293 5.155811 2.458636 0.000000 6.603079 8.941372 2.426130 4.232377 6.838564 8.045460 7.317686 5.866887 7.282325 4.396516 6.307226 5.538179 5.812471 5.971204 4.804024 5.873080 5.427381 6.088980 5.653966 3.713228 1.525558 0.000000 3.356588 2.054118 9.035529 9.946275 2.722367 1.105686 2.185275 4.196073 2.157475 4.861338 5.058973 7.330764 8.820686 4.588607 9.407995 6.443117 7.005887 5.032352 5.743939 9.419230 9.284355 8.818757 0.000000 3.862857 2.607926 8.902898 9.749787 2.179763 2.164559 1.112703 3.069494 3.487895 3.997979 4.243041 7.930835 9.408264 5.182730 9.811261 7.400367 7.242521 6.080914 5.889454 9.419281 8.732518 8.160901 2.552293 0.000000 2.565472 2.793865 7.182719 7.966377 2.112885 2.166372 1.104724 2.609931 2.737753 2.808746 4.107375 6.312003 7.755194 3.704702 8.112987 5.928746 5.571956 4.721836 4.263520 7.659200 7.026599 6.583551 3.082616 1.784503 0.000000 4.919504 5.145574 7.624920 8.900865 2.158492 4.213948 2.713847 1.118833 4.796131 2.171000 2.167069 7.934748 9.208508 5.761991 9.142810 7.534203 7.341586 6.488093 6.264135 8.493390 7.157582 6.217343 4.660994 2.897585 2.644107 0.000000 4.536703 4.138043 8.599072 9.959799 1.028883 2.885087 2.088829 2.093562 3.636473 3.360082 2.496577 8.054268 9.439477 5.572828 9.597022 7.243045 7.740619 5.976083 6.578467 9.352561 8.567108 7.703782 2.713086 2.412000 2.967530 2.640388 0.000000 2.121253 2.762955 7.668195 8.355605 4.006829 2.189358 3.518645 5.197890 1.107292 5.127103 6.180865 5.273693 6.724095 2.813340 7.514215 4.293906 5.179651 2.930368 4.130281 7.789564 8.237081 8.093376 2.464014 4.333115 3.784071 5.868718 4.444308 0.000000 2.134313 3.421981 6.655049 7.757123 2.634064 2.168415 2.721635 3.609511 1.106390 3.462162 4.498020 5.148130 6.564649 2.752625 6.988883 4.172559 5.079825 2.835818 4.064468 7.077967 7.089159 6.685937 2.555112 3.773888 2.956321 4.449316 3.230698 1.826210 0.000000 3.996871 5.648346 5.177079 6.850693 2.782958 4.396589 3.667086 2.184818 3.912731 1.105429 2.754733 5.637800 6.753352 4.144370 6.511197 5.077357 5.505504 4.310353 4.812249 6.123472 5.165854 4.250414 4.906322 4.608873 3.434869 3.091806 3.563262 4.847760 3.075785 0.000000 3.184885 4.757877 5.298306 6.450767 2.740388 3.840746 2.905641 2.208306 3.606794 1.104906 3.513973 5.411439 6.655643 3.556579 6.635800 5.159122 4.835839 4.296670 3.899903 6.023224 5.042153 4.430056 4.658842 3.744339 2.194695 2.569030 3.741351 4.672384 3.244024 1.785846 0.000000 4.927860 6.347379 5.388011 6.930496 3.454934 5.300721 4.148073 2.193046 5.151410 1.106485 2.827311 6.541065 7.567648 5.158484 7.187840 6.313417 6.119643 5.650398 5.432109 6.429690 4.862325 3.783702 5.931012 4.815944 3.659406 2.471987 4.229119 6.200640 4.543716 1.799407 1.788314 0.000000 6.471966 7.142761 7.601381 9.389608 3.433380 5.906440 4.680305 2.191806 6.118210 2.766189 1.104253 8.661343 9.728258 6.990082 9.319502 8.120971 8.412344 7.281428 7.610097 8.746200 7.183728 5.877202 6.102584 5.075288 4.780476 2.522102 3.569176 7.093366 5.355688 3.049826 3.808793 2.600060 0.000000 5.736980 6.410959 7.544797 9.379947 2.696482 5.012576 4.160774 2.184166 5.060260 2.816703 1.105995 8.024002 9.150283 6.253964 8.880158 7.231031 7.974217 6.305035 7.154381 8.591747 7.478027 6.300867 5.012839 4.757899 4.524331 3.091964 2.678705 5.888623 4.160154 2.575118 3.807737 3.240407 1.792050 0.000000 6.377550 6.386075 8.850975 10.519534 2.753059 5.168471 4.031420 2.202823 5.712754 3.514227 1.107234 9.268964 10.491281 7.178445 10.304634 8.562314 8.997095 7.502172 8.002044 9.873546 8.572972 7.387236 5.096773 4.202469 4.520074 2.507256 2.384674 6.601301 5.062953 3.796522 4.379520 3.820708 1.787206 1.794730 0.000000 6.242385 8.863462 4.014166 2.782113 9.204177 8.600314 8.932223 9.228519 7.289571 7.877010 10.229757 2.170235 1.104964 4.878226 2.174892 3.436019 2.691615 4.623923 4.088013 2.751843 5.063341 6.258360 9.438976 9.881866 8.202040 9.749162 10.136987 7.359592 7.308744 7.497189 7.182644 8.141965 10.435047 9.968554 11.218332 0.000000 6.283013 8.899104 4.423042 4.051505 9.088394 8.476668 8.979381 9.249301 7.020707 7.974282 10.090897 2.172207 1.106288 4.886813 2.170450 2.743975 3.404850 4.133423 4.595559 3.474436 5.766689 6.693704 9.156713 10.006719 8.429883 9.942820 9.927859 6.920913 6.913384 7.376191 7.430104 8.363027 10.380115 9.647379 11.062391 1.782659 0.000000 7.554331 10.321959 3.093639 2.825090 9.791919 9.740063 9.886178 9.575271 8.369915 8.115914 10.266532 3.504211 2.186970 6.190463 1.107288 4.297697 4.401394 5.608963 5.682997 2.138629 4.409783 5.498032 10.486675 10.917989 9.216083 10.206739 10.680851 8.539016 8.060427 7.548523 7.713205 8.184475 10.294932 9.875283 11.333561 2.495948 2.460768 0.000000 6.353172 9.111547 2.407749 3.328221 8.244644 8.359351 8.485389 8.057584 6.977075 6.650222 8.654483 2.821649 2.209948 5.058374 1.102190 3.134648 3.884677 4.314203 4.885414 2.153390 3.902935 4.586819 9.029139 9.555888 7.920810 8.787595 9.084873 7.193523 6.525877 5.962211 6.368135 6.804391 8.735253 8.187105 9.710414 3.100146 2.541847 1.792040 0.000000 2.276358 0.993236 8.405622 8.664993 4.137043 1.998395 2.783146 5.151996 2.529449 5.269244 6.526001 6.294380 7.798477 3.554374 8.632589 5.891988 5.521848 4.629244 4.145403 8.471372 8.546287 8.483577 2.857701 3.039621 2.690068 5.268562 4.684185 2.880204 3.540405 5.587194 4.493602 6.192956 7.340979 6.726253 6.806886 8.111290 8.289583 9.690204 8.592684 0.000000 4.653378 7.158161 4.659585 5.299304 7.038522 6.489569 7.097437 7.393697 4.966214 6.331947 8.116373 2.176126 2.764113 3.429970 3.389332 1.097472 3.429483 2.167651 3.912616 4.400866 5.931891 6.313846 7.001360 8.173397 6.783251 8.237757 7.762527 4.814827 4.689414 5.575980 5.945916 6.943127 8.565423 7.548232 9.009617 3.774918 2.562912 4.179670 2.951890 6.764598 0.000000 4.556234 7.035148 4.032886 2.929161 7.587267 6.928268 7.085911 7.592654 5.878570 6.331692 8.813403 2.179027 2.762093 3.433962 3.569784 3.426794 1.096195 3.921908 2.168277 3.213874 4.510718 5.546343 7.908873 7.917186 6.219247 7.917798 8.575288 6.179535 6.079858 6.253974 5.435010 6.620028 9.048044 8.778754 9.732754 2.467717 3.715133 4.360656 4.247852 6.185625 4.338684 0.000000 2.780539 4.917408 5.797902 6.665533 4.922028 4.121885 4.909335 5.623557 2.596171 4.954386 6.432118 3.453498 4.731336 2.191258 5.368857 2.173602 3.919263 1.093666 3.451370 5.886948 6.674965 6.662900 4.535460 5.958797 4.835570 6.485384 5.553371 2.424349 2.354466 4.295900 4.582433 5.852988 7.118109 5.915856 7.160561 5.571686 4.834046 6.348617 4.917289 4.728222 2.484741 5.015458 0.000000 2.573497 4.695417 5.320590 5.007184 5.652967 4.748007 4.857703 5.860445 4.049192 4.936183 7.275159 3.461932 4.744830 2.168370 5.502184 3.909757 2.186329 3.437508 1.094693 5.077003 5.460434 5.946431 5.808903 5.565399 3.967243 6.048305 6.617055 4.544087 4.507802 5.133176 3.872698 5.451743 7.678008 7.408704 8.032516 4.798357 5.547349 6.489363 5.805571 3.808027 5.007127 2.515063 4.347820 0.000000 6.121863 8.565224 2.121419 2.543171 7.388566 7.989849 7.434265 6.656074 7.178801 5.155966 7.513575 4.543088 4.745981 5.329075 4.052692 5.349545 4.076164 5.711555 4.524969 2.623688 1.104529 2.202556 8.930973 8.241165 6.504203 6.865985 8.374240 7.911008 6.887610 5.194751 4.692642 4.776057 7.273028 7.610748 8.554506 4.846485 5.798708 4.748423 4.345207 7.900187 6.015058 3.830874 6.570334 4.659821 0.000000 7.690585 10.206240 2.117816 2.881211 8.692330 9.513899 8.938647 7.838963 8.624511 6.325357 8.437845 5.554061 5.334386 6.802906 4.186450 6.330192 5.436958 6.919016 6.100829 2.810845 1.105472 2.201005 10.386894 9.778490 8.078237 8.114475 9.624802 9.318876 8.191111 6.208050 6.094834 5.793439 8.042780 8.436968 9.513506 5.463280 6.266349 4.547537 4.400790 9.587057 6.753238 5.170361 7.699647 6.368989 1.790514 0.000000 5.644869 7.931515 2.684806 4.547032 5.760689 6.982093 6.267858 4.851999 6.237613 3.354055 5.357073 5.098184 5.635748 5.115000 4.835964 5.239928 4.964791 5.257130 4.978533 3.923972 2.176474 1.103727 7.730900 7.142499 5.583333 5.286063 6.630778 7.074572 5.613302 3.162352 3.412317 2.871610 5.046646 5.327239 6.447727 6.183980 6.487119 5.688522 4.512590 7.526756 5.732313 5.267790 5.759570 5.299140 2.543451 3.113369 0.000000 7.309760 9.675456 2.673596 4.743995 7.352536 8.677955 7.990491 6.374809 7.849118 4.963219 6.585483 6.006556 6.129256 6.628259 4.937377 6.224385 6.125864 6.536474 6.439551 4.045587 2.180395 1.103579 9.366857 8.869625 7.354597 6.829328 8.146478 8.609421 7.141889 4.633647 5.171200 4.357824 6.100319 6.443690 7.669726 6.671272 6.896007 5.511363 4.550724 9.277636 6.486602 6.306755 7.006278 6.848984 3.116687 2.554518 1.790709 0.000000 7.127184 9.277134 3.399155 4.881731 7.060495 8.422834 7.524139 5.931122 7.831934 4.567042 6.346323 6.440532 6.760308 6.646262 5.795843 6.823433 6.152158 6.930299 6.262563 4.580068 2.165757 1.105549 9.214477 8.257979 6.753287 6.100487 7.905845 8.723658 7.272845 4.652561 4.638167 3.746251 5.778576 6.507884 7.373340 7.111434 7.690968 6.457803 5.658580 8.822330 7.335985 6.176394 7.508439 6.383411 2.557635 2.546926 1.792486 1.791063 0.000000 C17H27NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,10,11,21,16,17,13,18,19,15,7,9,8,12,6,14,20,5,2,4,3,1/E:(2,3)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,14.3,16.3,17.3,20.1/rA:49OOOO1NCCCCCCC3CC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s5;s1s6;s8;s8;;s12;s1;s13;s12;s12;s14s16;s14s17;s3s4s15;s3;s21;s6;s7;s7;s8;s5;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s15;s15;s2;s16;s17;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3473849 0.1428962 0.1113806 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= 17391 NPrTT= 87279 LenC2= 14832 LenP2D= 45085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.05D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 263 263 264 264 264 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1017.85792253336 -1017.88747622122 -0.029553687863 -1018.16102137953 -0.273545158311 -1016.99649759304 1.164523786493 -1018.20792489716 -1.211427304123 -1018.32531753160 -0.117392634440 -1018.32832003975 -0.003002508147 -1018.32873026145 -0.000410221703 -1018.32878490342 -0.000054641964 -1018.32878934160 -0.000004438182 -1018.32887606674 -0.000086725145 -1018.32887629948 -0.000000232737 -1018.32887640065 -0.000000101168 -1018.32887653267 -0.000000132019 -1018.32887657248 -0.000000039809 -1018.32887657372 -0.000000001245 -1018.32887657392 -0.000000000200 -1018.32887657393 -0.000000000008 -1018.32887657 18 1.013270805184e+03 -6.040444249518e+03 2.176556616578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720368122. IVT= 248172 IEndB= 248172 NGot= 2818572288 MDV= 2108602467 LenX= 2108602467 LenY= 2108526950 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134227. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 3.31D+02 1.05D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.03D+02 2.26D+00. 147 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 2.35D-01 3.94D-02. 147 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 6.63D-05 5.22D-04. 73 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 8.50D-09 7.33D-06. 4 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 7.14D-13 1.03D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.84D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 667 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.996 -6.322 183.900 0.425 -2.358 177.698 392.804 -10.781 260.649 -7.524 -0.166 366.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3677S 2017-08-30T23:31:33.000+02:00 -18.80148 -18.79387 -18.75508 -18.75054 -13.98019 -10.02339 -9.96421 -9.95350 -9.95046 -9.94905 -9.93054 -9.91493 -9.91322 -9.90863 -9.90693 -9.90665 -9.90628 -9.90310 -9.90246 -9.89437 -9.88760 -9.87898 -1.00140 -0.96929 -0.92395 -0.91918 -0.82144 -0.77866 -0.73031 -0.71076 -0.69986 -0.68364 -0.67561 -0.65607 -0.62024 -0.61137 -0.59537 -0.56383 -0.55754 -0.53844 -0.51731 -0.51569 -0.49952 -0.48061 -0.45243 -0.44293 -0.43618 -0.43398 -0.43021 -0.42190 -0.41631 -0.40544 -0.40239 -0.39930 -0.39332 -0.38682 -0.37643 -0.37229 -0.36591 -0.35491 -0.35218 -0.34777 -0.34348 -0.33827 -0.33516 -0.32732 -0.32467 -0.32229 -0.31849 -0.31575 -0.30810 -0.29971 -0.29743 -0.29419 -0.29062 -0.28410 -0.27152 -0.26829 -0.25267 -0.22670 -0.22248 -0.21607 -0.19107 -0.16998 -0.04486 -0.03727 -0.02532 0.03178 0.05698 0.05909 0.07191 0.08790 0.08855 0.09333 0.09522 0.09996 0.10292 0.10665 0.11183 0.11551 0.12175 0.12678 0.13335 0.13537 0.14083 0.14560 0.15019 0.15174 0.15317 0.16064 0.16285 0.16504 0.16552 0.16850 0.17152 0.17610 0.17883 0.18241 0.18476 0.18802 0.19075 0.19502 0.19940 0.20246 0.20707 0.20942 0.21391 0.21943 0.22519 0.22807 0.23761 0.24855 0.25443 0.26427 0.26978 0.27430 0.27964 0.28427 0.28801 0.29518 0.29712 0.30376 0.30956 0.31763 0.32689 0.32951 0.33268 0.33949 0.34425 0.34845 0.35404 0.35962 0.36750 0.37265 0.37407 0.38191 0.38522 0.39182 0.39336 0.39603 0.40948 0.41368 0.41884 0.42567 0.43168 0.43430 0.44100 0.44887 0.45440 0.45883 0.46955 0.47724 0.48403 0.49203 0.50501 0.51106 0.52369 0.53061 0.53409 0.54859 0.56949 0.58036 0.59498 0.62581 0.63528 0.64794 0.65627 0.66702 0.67659 0.69469 0.71913 0.73206 0.74429 0.76854 0.78824 0.79406 0.81068 0.82073 0.82967 0.84321 0.85607 0.87034 0.88356 0.88706 0.89615 0.89999 0.91370 0.94208 0.95283 0.95825 0.96337 0.98099 0.98522 0.99067 0.99583 1.01863 1.02422 1.03352 1.03797 1.04664 1.05391 1.06007 1.06961 1.07497 1.08445 1.08893 1.10236 1.10551 1.12230 1.12789 1.13705 1.14614 1.15308 1.16800 1.18219 1.20851 1.22908 1.25696 1.26081 1.26578 1.29241 1.32521 1.34764 1.35988 1.38016 1.39697 1.49823 1.52792 1.68848 1.72361 1.72537 1.82472 22.29593 22.41112 22.48147 22.49595 22.51326 22.53787 22.57840 22.59921 22.60327 22.62309 22.63121 22.64251 22.65054 22.65992 22.66755 22.71511 22.78711 31.51025 41.51739 41.51908 41.54876 41.57428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O 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 H H H H -0.320684 -0.449929 -0.261017 -0.261789 -0.342702 -0.121291 -0.433793 -0.031482 -0.306349 -0.662376 -0.719467 0.482010 -0.574316 0.386292 -0.495065 -0.405907 -0.380868 -0.345392 -0.402536 0.283112 -0.228247 -0.680512 0.214619 0.234227 0.220344 0.190561 0.254448 0.228148 0.236658 0.214432 0.228215 0.197695 0.217500 0.222227 0.209471 0.239572 0.217557 0.232901 0.244164 0.351835 0.228028 0.256057 0.249101 0.246176 0.233225 0.223115 0.244567 0.228874 0.208589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.320684 -0.098094 -0.261017 -0.261789 -0.088254 0.093328 0.020779 0.159079 0.158458 -0.022033 -0.070269 0.482010 -0.117187 0.386292 -0.018000 -0.177879 -0.124811 -0.096291 -0.156360 0.283112 0.228093 0.001518 0.00000 -1.54356138e-01 1.14430145e+00 9.40534236e-01 2.49996434e+02 -6.32168379e+00 1.83900013e+02 4.25262036e-01 -2.35753473e+00 1.77698484e+02 -11.1167 -8.3790 -0.0008 -0.0007 -0.0005 5.4297 10.7639 12.4695 20.9603 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1292 11.7765 20.9078 25.4354 34.7581 40.4482 48.3311 53.0816 76.9398 92.9673 105.6422 125.2568 134.7727 161.4938 170.2851 195.8660 204.5709 230.1533 242.8868 244.6089 276.7611 286.0744 312.6370 324.0578 339.9427 374.8501 379.9728 405.6185 411.1262 429.0438 431.4020 439.9215 449.8400 483.6620 509.4552 539.9003 569.4580 598.7496 633.5760 650.6502 677.8154 722.2213 737.8868 792.9877 805.0232 805.5892 813.0440 820.7266 829.6278 844.1760 864.6051 917.4219 919.9383 925.2511 928.2873 943.9105 950.1588 956.7626 965.0988 976.1034 1001.9248 1004.8235 1006.6594 1029.3113 1075.6943 1086.7917 1102.4704 1105.6331 1113.1988 1126.6335 1134.0842 1137.4763 1155.8468 1175.9430 1180.1436 1183.9459 1200.0871 1216.3927 1218.4946 1224.1233 1231.4998 1248.9112 1250.0276 1305.2610 1309.3045 1317.4584 1331.1461 1333.4414 1336.6362 1351.3261 1358.0476 1368.4244 1374.4039 1379.5388 1383.8139 1390.5150 1398.9771 1417.2065 1446.1288 1448.1616 1454.4022 1462.5848 1463.2741 1467.9923 1470.7010 1474.3012 1475.8893 1483.4696 1487.5443 1489.2340 1501.6345 1585.1802 1622.6905 1633.3678 2864.2752 2935.2135 2972.2088 2977.2269 2981.3947 2992.9312 2996.8242 3007.3891 3009.5836 3032.8957 3055.8125 3057.7474 3059.9176 3064.8103 3069.2585 3072.8667 3080.4263 3086.8277 3089.4681 3090.3537 3105.0933 3117.7106 3133.1246 3160.2883 3164.5632 3439.8733 3532.3302 4.1733 3.5134 4.3199 3.0861 3.3775 3.5904 2.9566 5.5154 4.6873 3.4924 4.2136 4.2186 3.1584 3.7782 3.8739 2.0127 1.3485 2.1629 1.5830 1.0990 3.0014 3.2648 2.8239 2.5994 3.8539 3.0668 2.3647 2.6200 2.8403 2.1767 2.0791 2.0533 2.2277 3.4169 3.0612 2.6373 3.7351 3.2267 5.4988 1.5607 3.5108 3.6364 3.5744 1.6646 2.2391 1.9754 1.4550 3.6295 1.4788 3.1208 3.1812 1.2681 2.2759 2.0129 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