Gaussian 09 GINC-KIMIK2063 CBGUSER 000222002 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14279999999985 0 1 AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23432.inp" -scrdir="/scratch/" chk=000222002.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222002 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 16 16 16 16 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 8 11 9 11 6 6 18 19 7 8 9 10 20 21 22 23 12 24 25 13 26 27 28 29 14 15 16 30 17 31 18 32 18 33 34 35 36 1.4323 1.4407 1.4308 1.4426 1.2158 1.217 1.3742 1.4491 1.546 1.5446 1.5485 1.5451 1.104 1.1129 1.1131 1.1042 1.5231 1.1126 1.11 1.4972 1.1061 1.1003 1.0963 1.098 1.4076 1.4017 1.3877 1.0903 1.3972 1.094 1.4136 1.0872 1.4005 1.0846 1.0938 1.0938 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 18 3 3 4 6 6 6 8 8 9 1 1 1 7 7 20 2 2 2 7 7 22 7 7 7 12 12 24 1 1 1 2 2 13 10 10 10 27 27 28 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 5 5 5 34 34 35 1 2 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 11 19 4 7 7 8 9 10 9 10 10 7 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 2 13 26 13 26 26 27 28 29 28 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 34 35 36 35 36 36 114.6225 114.3576 117.9842 125.2562 117.7052 116.9413 109.9938 109.1375 106.4074 109.7297 111.6205 109.8772 112.1012 109.5162 101.8675 110.7513 112.0739 110.2014 111.8941 102.0699 109.4733 112.1116 110.9388 110.0127 113.9254 109.1953 108.9379 109.6795 109.4349 105.3087 106.9591 106.3328 110.2226 106.1883 110.1614 116.4815 112.4885 112.389 110.8991 106.926 106.7412 107.0542 119.9392 119.8267 120.234 120.2429 120.1491 119.608 120.5419 119.1663 120.2917 118.6721 121.9078 119.4201 118.365 119.8514 121.7836 112.4849 125.5711 121.944 110.2996 110.299 101.742 111.9846 111.0315 111.0371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 11 11 11 9 9 9 19 19 18 18 18 3 3 3 4 4 4 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 7 7 7 24 24 24 25 25 25 1 1 2 2 26 26 11 11 15 15 11 11 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 11 11 11 9 9 9 11 11 11 18 18 19 19 19 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 20 21 2 13 26 7 22 23 1 13 26 16 17 34 35 36 8 9 10 8 9 10 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 24 25 12 24 25 12 24 25 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 5 17 5 17 5 16 5 16 55.0786 -68.2645 175.0653 -61.211 -174.3579 58.5474 -55.8665 -175.9179 67.5431 61.657 174.9023 -58.1406 -179.8797 0.1408 62.0489 -62.1732 179.9347 28.4239 148.8554 -92.6319 -154.9725 -34.5409 83.9718 75.7784 -161.5759 -38.0621 -44.2949 78.3508 -158.1354 -166.3469 -43.7012 79.8126 -75.8646 38.1224 161.5566 44.7289 158.7159 -77.8499 167.8149 -78.1981 45.2361 66.7854 -56.2096 -170.7299 -53.2222 -176.2172 69.2625 -175.1893 61.8158 -52.7045 -50.5757 70.1763 -170.0337 72.1548 -167.0932 -47.3032 -172.7874 -52.0354 67.7546 -127.1602 52.9559 119.163 -60.7208 -3.9019 176.2142 -179.9543 0.0057 -0.0709 179.8891 179.983 -0.129 0.0994 179.9874 0.0245 179.9842 -179.9357 0.0239 -0.08 179.9674 -179.9667 0.0807 -179.9869 -0.0065 0.0524 -179.9672 -179.9883 0.0339 -0.0367 179.9856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9503 LenP2D= 30681. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.26D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00278 0.00335 0.00482 0.00764 0.01043 0.01181 0.01537 0.01945 0.01991 0.02014 0.02034 0.02062 0.02086 0.02093 0.02106 0.02115 0.02154 0.03435 0.03656 0.03727 0.04699 0.04841 0.05385 0.05625 0.05678 0.05715 0.05930 0.06027 0.06682 0.06753 0.07645 0.08794 0.09687 0.09924 0.10344 0.10601 0.11277 0.11549 0.12264 0.12469 0.12991 0.15415 0.15808 0.15915 0.15985 0.16000 0.16000 0.16000 0.16011 0.16033 0.16038 0.16213 0.16555 0.19949 0.21556 0.22052 0.22058 0.22525 0.23027 0.24163 0.24979 0.25103 0.25508 0.25928 0.26870 0.27425 0.27683 0.29954 0.31225 0.32194 0.32308 0.32350 0.32639 0.32999 0.33138 0.33237 0.33688 0.33886 0.33912 0.34040 0.34305 0.34345 0.34374 0.34648 0.34777 0.35123 0.35549 0.36916 0.37810 0.38337 0.38849 0.40270 0.41282 0.41945 0.44586 0.45250 0.45670 0.47909 0.51881 0.77524 0.86558 RFO step: Lambda=-2.29572794D-07. 1 2 0.00129345 0.00000086 0.00000060 0.00000027 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 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 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 2.77770 2.77910 2.77131 2.78942 2.42332 2.43005 2.64986 2.76940 2.95622 2.91668 2.92790 2.94074 2.10342 2.07516 2.07833 2.10321 2.91774 2.09124 2.09310 2.83533 2.11151 2.08645 2.08718 2.08663 2.67582 2.67132 2.65762 2.07275 2.66475 2.06810 2.67877 2.06704 2.68172 2.06707 2.09238 2.09237 2.07833 1.94907 1.93295 2.05322 2.17312 2.07351 2.03444 1.91623 1.88983 1.85219 1.91322 1.96945 1.92061 1.96419 1.92363 1.83426 1.87516 1.94977 1.91723 1.96070 1.85017 1.92478 1.93319 1.87746 1.91796 2.01391 1.88060 1.86805 1.91682 1.91224 1.86615 1.90984 1.89855 1.89893 1.89863 1.88978 1.96760 1.95292 1.95653 1.91375 1.88297 1.87823 1.87616 2.11006 2.09163 2.08147 2.10668 2.09403 2.08248 2.10790 2.07973 2.09555 2.08794 2.12364 2.07161 2.08401 2.08523 2.11395 2.01097 2.17385 2.09837 1.94287 1.94279 1.83398 1.91315 1.91477 1.91481 0.96414 -1.12865 3.08980 -1.07244 3.13868 0.98915 -0.99794 -3.11165 1.09624 1.08780 -3.12338 -0.97950 -3.14153 0.00088 1.06981 -1.07033 3.14132 0.33913 2.42740 -1.79435 -2.86906 -0.78079 1.28064 1.24014 -2.92242 -0.81856 -0.83378 1.28684 -2.89248 -2.98090 -0.86028 1.24358 -1.23455 0.83081 2.92720 0.85560 2.92097 -1.26582 3.03134 -1.18648 0.90991 1.06625 -1.08225 -3.08397 -1.03302 3.10166 1.09995 3.10716 0.95866 -1.04305 -1.02926 1.08891 -3.11192 1.09994 -3.06508 -0.98272 -3.13840 -1.02024 1.06212 -2.15125 0.99701 2.05285 -1.08207 -0.04347 3.10479 -3.13398 0.00699 0.00098 -3.14123 3.13361 -0.01102 -0.00143 3.13714 0.00045 -3.14121 -3.14053 0.00099 0.00043 -3.14138 -3.13810 0.00327 3.14092 -0.00146 -0.00061 3.14020 -3.14143 0.00102 0.00039 -3.14035 -0.00004 -0.00008 -0.00012 0.00002 -0.00003 0.00032 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00008 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00005 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00008 -0.00007 0.00002 0.00006 -0.00008 0.00001 0.00005 -0.00006 0.00012 -0.00011 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00005 -0.00008 -0.00014 -0.00034 0.00009 0.00002 0.00014 0.00062 0.00091 0.00064 -0.00032 -0.00019 -0.00046 -0.00007 -0.00003 -0.00002 0.00007 0.00003 -0.00010 0.00023 0.00024 -0.00041 -0.00008 -0.00007 0.00048 0.00046 0.00050 0.00017 0.00015 0.00019 0.00034 0.00032 0.00036 -0.00055 -0.00051 -0.00071 -0.00038 -0.00034 -0.00054 -0.00066 -0.00063 -0.00083 0.00109 0.00092 0.00091 0.00128 0.00110 0.00109 0.00128 0.00111 0.00110 -0.00056 -0.00052 -0.00048 -0.00033 -0.00030 -0.00025 -0.00012 -0.00009 -0.00004 0.00151 0.00131 0.00124 0.00104 0.00151 0.00131 -0.00015 -0.00017 0.00005 0.00002 0.00016 0.00026 -0.00003 0.00007 -0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00001 -0.00008 -0.00009 0.00007 0.00003 0.00006 0.00002 -0.00006 -0.00002 -0.00006 -0.00001 2.77761 2.77884 2.77094 2.78955 2.42320 2.43050 2.64979 2.76942 2.95603 2.91668 2.92799 2.94094 2.10339 2.07517 2.07833 2.10324 2.91774 2.09127 2.09304 2.83543 2.11158 2.08644 2.08720 2.08665 2.67582 2.67136 2.65759 2.07277 2.66474 2.06809 2.67878 2.06707 2.68172 2.06713 2.09242 2.09241 2.07832 1.94907 1.93308 2.05288 2.17299 2.07352 2.03455 1.91619 1.89000 1.85225 1.91342 1.96916 1.92052 1.96414 1.92359 1.83442 1.87527 1.94950 1.91733 1.96079 1.85036 1.92493 1.93283 1.87735 1.91803 2.01397 1.88072 1.86766 1.91685 1.91229 1.86628 1.91008 1.89857 1.89898 1.89856 1.88968 1.96746 1.95285 1.95660 1.91362 1.88299 1.87827 1.87623 2.11002 2.09168 2.08147 2.10668 2.09400 2.08251 2.10789 2.07981 2.09548 2.08796 2.12370 2.07153 2.08402 2.08528 2.11389 2.01109 2.17374 2.09835 1.94285 1.94277 1.83397 1.91310 1.91482 1.91487 0.96406 -1.12880 3.08947 -1.07235 3.13870 0.98929 -0.99731 -3.11074 1.09688 1.08748 -3.12356 -0.97996 3.14158 0.00085 1.06979 -1.07026 3.14135 0.33903 2.42763 -1.79411 -2.86947 -0.78088 1.28057 1.24062 -2.92196 -0.81807 -0.83361 1.28700 -2.89230 -2.98056 -0.85996 1.24394 -1.23510 0.83030 2.92649 0.85523 2.92063 -1.26637 3.03068 -1.18711 0.90908 1.06734 -1.08133 -3.08306 -1.03174 3.10277 1.10104 3.10845 0.95977 -1.04196 -1.02981 1.08839 -3.11239 1.09961 -3.06538 -0.98297 -3.13853 -1.02033 1.06208 -2.14974 0.99832 2.05409 -1.08103 -0.04196 3.10610 -3.13413 0.00682 0.00103 -3.14120 3.13377 -0.01075 -0.00146 3.13720 0.00040 -3.14125 -3.14055 0.00098 0.00045 -3.14137 -3.13819 0.00318 3.14099 -0.00142 -0.00055 3.14022 -3.14149 0.00100 0.00033 -3.14036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000318 0.000028 0.005503 0.001294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.786665e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 8 11 9 11 6 6 18 19 7 8 9 10 20 21 22 23 12 24 25 13 26 27 28 29 14 15 16 30 17 31 18 32 18 33 34 35 36 1.4699 1.4706 1.4665 1.4761 1.2824 1.2859 1.4022 1.4655 1.5644 1.5434 1.5494 1.5562 1.1131 1.0981 1.0998 1.113 1.544 1.1066 1.1076 1.5004 1.1174 1.1041 1.1045 1.1042 1.416 1.4136 1.4064 1.0969 1.4101 1.0944 1.4175 1.0938 1.4191 1.0938 1.1072 1.1072 1.0998 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 18 3 3 4 6 6 6 8 8 9 1 1 1 7 7 20 2 2 2 7 7 22 7 7 7 12 12 24 1 1 1 2 2 13 10 10 10 27 27 28 11 11 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 5 5 5 34 34 35 1 2 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 11 19 4 7 7 8 9 10 9 10 10 7 20 21 20 21 21 7 22 23 22 23 23 12 24 25 24 25 25 2 13 26 13 26 26 27 28 29 28 29 29 14 15 15 16 30 30 17 31 31 18 32 32 18 33 33 16 17 17 34 35 36 35 36 36 111.6736 110.7498 117.6406 124.5109 118.8036 116.5647 109.7919 108.2794 106.1225 109.6194 112.8411 110.0426 112.54 110.2161 105.0956 107.439 111.7133 109.8491 112.34 106.0072 110.2815 110.7638 107.5704 109.8912 115.3887 107.7504 107.0315 109.8257 109.5631 106.9224 109.4255 108.779 108.8004 108.7835 108.2766 112.7349 111.894 112.1008 109.6498 107.886 107.6149 107.4963 120.8976 119.8416 119.2597 120.704 119.9789 119.3171 120.7735 119.16 120.0663 119.63 121.6756 118.6943 119.4051 119.4747 121.1202 115.2202 124.5522 120.2276 111.3185 111.314 105.0793 109.6152 109.7081 109.7108 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 11 11 11 9 9 9 19 19 18 18 18 3 3 3 4 4 4 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 7 7 7 24 24 24 25 25 25 1 1 2 2 26 26 11 11 15 15 11 11 14 14 13 13 30 30 13 13 31 31 14 14 32 32 15 15 33 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 11 11 11 9 9 9 11 11 11 18 18 19 19 19 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 20 21 2 13 26 7 22 23 1 13 26 16 17 34 35 36 8 9 10 8 9 10 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 12 24 25 12 24 25 12 24 25 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 16 30 16 30 17 31 17 31 18 32 18 32 18 33 18 33 5 17 5 17 5 16 5 55.2413 -64.6669 177.0325 -61.4466 179.833 56.6743 -57.1775 -178.2845 62.8098 62.3261 -178.9562 -56.1212 180.0034 0.0503 61.2954 -61.3256 179.9845 19.4309 139.0798 -102.8086 -164.3851 -44.7362 73.3755 71.0547 -167.4424 -46.9001 -47.7722 73.7306 -165.7271 -170.7932 -49.2903 71.252 -70.7347 47.6019 167.7164 49.0225 167.3591 -72.5264 173.683 -67.9804 52.1341 61.0916 -62.0086 -176.6984 -59.1875 177.7123 63.0225 178.0274 54.9272 -59.7626 -58.972 62.3897 -178.2997 63.0219 -175.6164 -56.3058 -179.8173 -58.4556 60.855 -123.2575 57.1246 117.6196 -61.9983 -2.4907 177.8914 -179.5638 0.4008 0.0563 -179.9792 179.5424 -0.6312 -0.0818 179.7446 0.0257 -179.9783 -179.9391 0.0569 0.0248 -179.988 -179.8001 0.1872 179.9612 -0.0835 -0.0349 179.9204 -179.9907 0.0584 0.0223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.317187 0.000000 3.291347 3.960967 0.000000 4.033510 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AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405321 0.000000 3.170580 3.883723 0.000000 4.169866 3.429679 2.273023 0.000000 6.371922 6.362612 8.565339 9.031675 0.000000 3.108670 3.076309 1.282365 1.285930 8.563476 0.000000 2.506416 2.505709 2.454546 2.429015 8.427382 1.564365 0.000000 1.469896 2.873687 2.758622 3.706209 7.822300 2.542555 1.543443 0.000000 2.865594 1.466516 3.611746 2.824189 7.807365 2.523542 1.549380 2.527589 0.000000 3.884983 3.858689 3.328268 3.031003 9.932697 2.494185 1.556174 2.582362 2.544586 0.000000 1.470635 1.476099 4.147961 4.437866 5.729483 3.696499 2.909090 2.433117 2.421448 4.290289 0.000000 4.554624 5.119672 3.351270 3.714272 10.849489 3.035409 2.620304 3.142217 3.959861 1.544000 5.339892 0.000000 2.415490 2.419980 5.040661 5.425196 4.229308 4.777944 4.294858 3.741268 3.733405 5.747265 1.500393 6.740602 0.000000 3.544785 3.508388 6.408842 6.749373 3.681190 6.113650 5.445873 4.790997 4.746036 6.788526 2.537341 7.828734 1.415981 0.000000 2.959096 3.004166 4.863066 5.352381 3.758932 4.806378 4.782345 4.346651 4.377752 6.327978 2.521952 7.200058 1.413602 2.441299 0.000000 4.705607 4.674199 7.407136 7.793971 2.381110 7.215086 6.717291 6.054808 6.015388 8.117880 3.830086 9.125366 2.452840 1.406351 2.825095 0.000000 4.282315 4.309329 6.111985 6.615111 2.497470 6.141759 6.191313 5.710904 5.730717 7.737792 3.823520 8.591857 2.454895 2.827273 1.410126 2.459422 0.000000 5.002437 4.997031 7.280027 7.735663 1.402247 7.226675 7.033088 6.441789 6.429981 8.532951 4.330560 9.463532 2.830225 2.441002 2.442812 1.417546 1.419103 0.000000 7.090237 7.098796 8.857854 9.365210 1.465503 8.973576 9.080809 8.546207 8.551472 10.625854 6.606127 11.464796 5.136147 4.893274 4.299050 3.724948 2.889884 2.453716 0.000000 2.128453 3.342022 3.812381 4.552132 8.199525 3.483976 2.156594 1.113084 2.852386 2.711765 2.736056 3.315133 4.095812 4.881665 4.975454 6.219887 6.298078 6.827766 9.069737 0.000000 2.051151 3.822530 2.437280 3.976068 8.321727 2.702373 2.200501 1.098130 3.486738 2.945995 3.342369 2.942938 4.466044 5.548030 4.860869 6.719449 6.163777 6.983008 8.938667 1.809669 0.000000 3.828322 2.061497 3.903662 2.431019 8.329565 2.666204 2.195074 3.482570 1.099804 2.860289 3.346180 4.287458 4.480430 5.506596 4.937314 6.686754 6.226175 6.995226 8.980216 3.877423 4.326439 0.000000 3.311252 2.126243 4.516950 3.816234 8.164937 3.472439 2.163423 2.844361 1.112969 2.684929 2.705587 4.164083 4.068527 4.812968 4.988055 6.157860 6.300181 6.796511 9.057208 2.719826 3.879862 1.811407 0.000000 4.661400 4.114101 3.735826 2.733887 10.395919 2.702217 2.167109 3.513327 2.710145 1.106634 4.867434 2.183479 6.276732 7.341408 6.780117 8.643136 8.171864 9.008928 11.041624 3.719039 3.923549 2.578484 2.921654 0.000000 4.109228 4.065084 4.275828 4.001091 10.062570 3.452130 2.158286 2.815515 2.739240 1.107618 4.333836 2.180833 5.833782 6.689298 6.633727 8.072198 8.029649 8.663036 10.887446 2.491765 3.344428 3.205367 2.409882 1.779050 0.000000 2.114333 2.112309 4.893358 5.093755 6.234047 4.345082 3.204611 2.651614 2.624562 4.305184 1.117363 5.413724 2.189862 2.666169 3.469523 4.070019 4.643526 4.877893 7.273878 2.474702 3.648254 3.626676 2.421917 4.937354 4.060616 0.000000 4.770364 5.344304 2.787735 3.295692 10.923356 2.707091 2.901894 3.513029 4.309199 2.207789 5.661827 1.104100 6.958873 8.164383 7.204394 9.386871 8.562395 9.563265 11.404208 3.978796 3.130938 4.501360 4.758473 2.568925 3.112914 5.937076 0.000000 4.289323 5.340872 3.541903 4.435156 10.659498 3.502191 2.930887 2.870329 4.348964 2.210666 5.252586 1.104487 6.609450 7.625558 7.121556 8.909552 8.482777 9.290150 11.312073 2.902279 2.440619 4.901777 4.471391 3.115615 2.539661 5.262603 1.785493 0.000000 5.589213 6.002797 4.384329 4.478573 11.878511 4.003851 3.556679 4.148431 4.723034 2.179399 6.284593 1.104195 7.724948 8.759791 8.245070 10.088081 9.644987 10.485425 12.525475 4.144528 3.989370 4.933998 4.774997 2.492190 2.517967 6.248873 1.782176 1.781137 0.000000 3.828996 3.769976 6.846507 7.114183 4.546427 6.449915 5.535868 4.853128 4.781982 6.715632 2.755262 7.797620 2.181794 1.096854 3.437433 2.165991 3.924120 3.432465 5.854417 4.693958 5.686413 5.603195 4.593020 7.298450 6.438556 2.413957 8.273632 7.560688 8.648498 0.000000 2.791802 2.880696 3.973075 4.521976 4.663608 4.013384 4.295405 4.025659 4.096891 5.847638 2.715574 6.619453 2.168764 3.429935 1.094389 3.919438 2.175422 3.437618 4.963667 4.851056 4.413821 4.551988 4.901406 6.245957 6.321629 3.807398 6.484160 6.614990 7.682639 4.337794 0.000000 5.634711 5.589597 8.448002 8.810276 2.558963 8.229267 7.631935 6.930582 6.875703 8.972126 4.723541 10.002246 3.453357 2.188570 3.918667 1.093828 3.440577 2.166760 4.021571 6.973008 7.613747 7.555498 6.893224 9.509169 8.830626 4.774230 10.329376 9.750818 10.932102 2.517925 5.013047 0.000000 4.975454 5.018041 6.326059 6.867056 2.788307 6.477457 6.768099 6.363558 6.401585 8.323902 4.689757 9.094744 3.439860 3.921039 2.168607 3.456961 1.093846 2.194287 2.586121 7.066775 6.701352 6.794510 7.088007 8.707937 8.729130 5.600661 8.940086 9.019905 10.166023 5.017892 2.496639 4.349815 0.000000 7.152869 6.860842 8.651881 8.945227 2.133901 8.697566 8.917252 8.565670 8.311023 10.461522 6.598728 11.353087 5.189105 5.124505 4.224379 4.095533 2.876692 2.778394 1.107242 9.161995 8.996734 8.611808 8.888852 10.773857 10.785258 7.344526 11.238901 11.305401 12.402331 6.125565 4.758366 4.520375 2.381679 0.000000 6.855500 7.183502 8.469814 9.215161 2.133839 8.739202 8.936205 8.307276 8.593426 10.485335 6.602256 11.191508 5.189763 5.124969 4.224431 4.095625 2.876405 2.778534 1.107235 8.889324 8.569961 9.071954 9.160552 10.959395 10.806008 7.338430 11.071809 10.981234 12.275281 6.126251 4.756961 4.520136 2.380441 1.809718 0.000000 8.119830 8.121106 9.952809 10.453593 2.048386 10.068246 10.144262 9.581959 9.579837 11.683495 7.602903 12.534132 6.114206 5.713571 5.364927 4.429141 3.961981 3.328584 1.099803 10.061766 9.978932 10.008674 10.041324 12.103702 11.911383 8.205410 12.490922 12.361257 13.591812 6.594756 6.059799 4.484309 3.680114 1.804681 1.804705 0.000000 1.0205538 0.1570020 0.1488884 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9438 LenP2D= 30387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.71D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -934.736787913382 -934.461751497330 0.275036416051 -928.739773544220 5.721977953111 -934.816277495522 -6.076503951302 -933.496463142286 1.319814353235 -935.127095539161 -1.630632396875 -935.142554054399 -0.015458515238 -935.150441402020 -0.007887347621 -935.150717422636 -0.000276020616 -935.150913585868 -0.000196163232 -935.150960424264 -0.000046838397 -935.150963709174 -0.000003284909 -935.151095207520 -0.000131498346 -935.151094273188 0.000000934332 -935.151096318561 -0.000002045373 -935.151096489301 -0.000000170740 -935.151096521449 -0.000000032148 -935.151096535797 -0.000000014348 -935.151096537785 -0.000000001987 -935.151096537823 -0.000000000038 -935.151096537801 0.000000000021 -935.151096538 21 9.320292008166e+02 -5.160736530865e+03 1.806633469599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08893922e-01 1.13226712e+00 -1.27404145e-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 8 8 8 8 8 7 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 -0.015435978 -0.005361143 -0.017695735 -0.017349604 -0.005178003 0.017599413 0.000764640 -0.047027651 -0.084053725 0.007318645 -0.039005074 0.086006584 -0.013024703 0.001611526 -0.000016225 -0.009208360 0.069079210 -0.001290390 0.001744630 0.021951069 0.002684126 0.008043426 -0.009333355 -0.011167449 0.007079175 -0.008329523 0.011573010 0.005740739 0.001897433 0.009035191 -0.004811031 -0.014016058 0.000216759 0.007827877 -0.004260085 -0.006905441 0.003251024 0.014415229 -0.000671457 0.005642866 0.004473510 0.000063148 0.010400095 -0.004613810 0.000068115 -0.000660446 -0.001927492 0.000077715 0.000709771 -0.003959835 0.000004677 -0.003708346 0.014735723 0.000637811 -0.009904628 0.008912569 0.000332315 0.006172569 0.004513012 0.001794144 0.006551652 0.006823507 0.007395782 0.007517064 0.005806529 -0.007404049 0.006306141 0.004326621 -0.002220840 -0.003221612 -0.000141713 -0.001610848 -0.002868216 -0.001672653 -0.000771691 -0.002053570 0.006846293 0.000031267 -0.000174398 -0.002691606 0.000301171 -0.002253704 0.003151819 -0.004114323 0.003801321 0.001994056 0.001375167 0.001717854 0.003987962 0.000109598 0.000054922 0.000273045 -0.000176307 -0.004081532 0.001281815 0.000020960 -0.001962937 -0.005897889 -0.000252278 0.001258934 -0.007597324 0.004774255 0.001304355 -0.007187632 -0.005402949 -0.002488636 -0.007880080 -0.000347500 0.086006584 0.016007163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.175162382718 -935.175180981081 -0.000018598363 -935.175169663207 0.000011317874 -935.175180985536 -0.000011322329 -935.175181689473 -0.000000703937 -935.175181697943 -0.000000008470 -935.175181701100 -0.000000003157 -935.175181701309 -0.000000000209 -935.175181701294 0.000000000015 -935.175181701 9 9.308876884309e+02 -5.112681360710e+03 1.783381000060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 402653184 MDV= 84948747 LenX= 84948747 LenY= 84898130 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13245 0.85923 0.95185 0.91769 0.98120 1.27873 1.13720 0.22333 0.41598 0.32158 1.13246 0.85923 0.95255 0.91489 0.99013 1.27334 1.13220 0.23050 0.41419 0.31504 1.13277 0.85880 0.99236 0.93527 1.03262 1.25251 1.00061 0.35436 0.37986 0.25054 1.13276 0.85882 0.99086 0.93566 1.02185 1.28954 0.97563 0.35511 0.40897 0.23850 1.13233 0.85936 0.94559 0.90071 1.04298 1.07678 1.30922 0.26001 0.25824 0.47984 1.15976 0.83046 0.90535 0.62135 0.94167 1.00862 0.93105 0.29480 0.16759 0.02980 1.17448 0.81382 0.74487 0.48903 0.90746 0.70093 0.91886 0.00018 -0.02514 -0.03579 1.17437 0.81407 0.74050 0.64756 0.72256 0.95092 0.92892 0.06494 0.20147 0.16120 1.17438 0.81405 0.74132 0.64072 0.72507 0.94901 0.92385 0.05991 0.18661 0.16723 1.17428 0.81423 0.72230 0.65479 0.83209 0.91570 0.91438 0.06642 0.16943 0.14932 1.17456 0.81385 0.75587 0.62852 0.89102 0.90156 0.69330 0.06020 0.21361 0.05027 1.17422 0.81437 0.72193 0.70258 0.90046 0.92933 0.88447 0.18784 0.22490 0.16110 1.17429 0.81396 0.75183 0.39712 0.88667 0.91865 0.81764 -0.18874 -0.29581 0.21379 1.17440 0.81402 0.75198 0.56343 0.92020 0.93458 0.75551 0.09984 0.18490 0.25628 1.17439 0.81394 0.75374 0.57226 0.93306 0.93306 0.73966 0.10394 0.08569 0.21548 1.17434 0.81411 0.74869 0.54175 0.93213 0.90947 0.78829 0.10589 0.08778 0.24872 1.17431 0.81411 0.74540 0.53377 0.91122 0.92669 0.80117 0.00847 0.14969 0.28946 1.17449 0.81402 0.77832 0.31852 0.76543 0.95573 0.80062 -0.02268 -0.11092 0.19887 1.17435 0.81432 0.74846 0.68752 0.94130 0.72875 0.96496 0.21500 0.07557 0.18809 0.51049 0.30158 0.51066 0.21131 0.50962 0.21244 0.51038 0.30562 0.51011 0.25035 0.51068 0.27873 0.51578 0.28310 0.50867 0.24875 0.51166 0.26145 0.50941 0.26282 0.51611 0.25626 0.51226 0.22942 0.51164 0.23732 0.51535 0.24279 0.51160 0.26497 0.51162 0.26511 0.51301 0.24206 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 O O O O O N 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 -0.219242 -0.214528 -0.189711 -0.207698 -0.265070 0.109545 0.311301 -0.406499 -0.382156 -0.412927 -0.182757 -0.701198 0.510598 -0.455144 -0.325206 -0.351175 -0.354289 0.327600 -0.538307 0.187922 0.278029 0.277944 0.184000 0.239537 0.210593 0.201124 0.242575 0.226895 0.227771 0.227631 0.258319 0.251041 0.241861 0.223428 0.223267 0.244927 0.00000 4.63939013e-01 1.29497021e+00 -1.22930960e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1792 3.2915 -0.3125 3.5103 -90.0411 -106.9938 -119.2330 25.1069 -1.0171 1.3553 15.3815 -1.5712 -13.8104 25.1069 -1.0171 1.3553 -18.1869 25.2529 1.9489 -56.5330 -22.0247 -10.6274 3.1934 4.1788 0.7242 1.7108 -7179.4043 -948.7180 -505.5705 461.8838 24.5744 3.9478 4.8333 41.1376 0.3164 -1386.9765 -1443.5964 -266.0072 27.1377 7.8890 11.4306 0 -935.1751817 7.989E-9 5.344E-5 11.435796,-1.168128,-10.267668,18.6663607,-0.7561954,1.0076169 C01 [X(C13H17N1O5)] 0.463939 1.2949702 -0.122931 @ -0.000003041 0.000058328 0.000071486 0.000121042 0.000041619 0.000018021 0.000010771 0.000014723 0.000019781 0.000079199 -0.000152873 0.000262925 0.000009280 0.000023113 0.000001450 -0.000090008 0.000138507 -0.000296740 -0.000091616 -0.000010496 0.000027573 -0.000019608 0.000018800 -0.000033670 -0.000134869 -0.000027745 0.000014859 0.000078193 0.000004334 -0.000008539 0.000068832 -0.000065700 -0.000106891 0.000006816 0.000001197 -0.000021325 -0.000019115 -0.000003438 0.000020199 -0.000014421 -0.000002259 -0.000010924 -0.000006425 0.000002135 -0.000001108 0.000033972 -0.000003736 0.000004863 0.000011103 0.000006349 -0.000001523 -0.000035674 -0.000012141 0.000002543 0.000006756 -0.000011925 -0.000004121 -0.000013946 -0.000001489 0.000003295 0.000018262 -0.000003750 0.000010378 0.000019989 -0.000018343 -0.000014969 0.000011394 0.000007155 0.000005911 0.000010631 -0.000004509 0.000009300 -0.000034878 -0.000009146 -0.000002429 -0.000004615 0.000019084 0.000021166 -0.000005850 0.000018538 -0.000004262 -0.000005714 0.000007342 -0.000001910 -0.000002577 0.000009693 0.000013662 0.000002476 -0.000001528 0.000009350 -0.000007307 -0.000008459 0.000000394 -0.000010890 -0.000004186 0.000008655 -0.000010058 -0.000015384 -0.000005614 0.000009034 -0.000009178 -0.000003130 0.000008296 -0.000004359 -0.000006348 0.000004566 -0.000000275 -0.000002306 250.14279999999985 AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000222002 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24073.inp" -scrdir="/scratch/" chk=000222002-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 000222002 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 16 16 16 16 16 14 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 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000054 0.025393 0.006740 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.507788e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1463.2375223217 224 524 224 71 71 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 36 36 36 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 0 250.14279999999985 AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.405321 0.000000 3.170580 3.883723 0.000000 4.169866 3.429679 2.273023 0.000000 6.371921 6.362612 8.565339 9.031675 0.000000 3.108670 3.076309 1.282366 1.285929 8.563476 0.000000 2.506415 2.505709 2.454546 2.429015 8.427382 1.564365 0.000000 1.469895 2.873687 2.758622 3.706208 7.822300 2.542555 1.543442 0.000000 2.865594 1.466516 3.611746 2.824189 7.807365 2.523541 1.549380 2.527589 0.000000 3.884983 3.858688 3.328268 3.031003 9.932696 2.494185 1.556174 2.582361 2.544585 0.000000 1.470635 1.476099 4.147961 4.437866 5.729483 3.696499 2.909090 2.433117 2.421448 4.290288 0.000000 4.554623 5.119671 3.351270 3.714271 10.849489 3.035410 2.620304 3.142217 3.959861 1.544001 5.339892 0.000000 2.415490 2.419980 5.040661 5.425196 4.229308 4.777943 4.294858 3.741267 3.733405 5.747264 1.500393 6.740602 0.000000 3.544785 3.508388 6.408842 6.749373 3.681191 6.113650 5.445872 4.790997 4.746036 6.788525 2.537341 7.828734 1.415981 0.000000 2.959097 3.004166 4.863067 5.352382 3.758932 4.806378 4.782345 4.346651 4.377752 6.327978 2.521953 7.200058 1.413602 2.441299 0.000000 4.705607 4.674199 7.407136 7.793971 2.381111 7.215086 6.717290 6.054807 6.015388 8.117879 3.830086 9.125365 2.452839 1.406350 2.825094 0.000000 4.282314 4.309329 6.111985 6.615111 2.497470 6.141759 6.191312 5.710903 5.730717 7.737791 3.823520 8.591856 2.454895 2.827273 1.410125 2.459422 0.000000 5.002437 4.997032 7.280027 7.735663 1.402246 7.226675 7.033088 6.441789 6.429982 8.532951 4.330560 9.463532 2.830226 2.441002 2.442812 1.417546 1.419104 0.000000 7.090237 7.098796 8.857854 9.365211 1.465502 8.973576 9.080809 8.546207 8.551472 10.625854 6.606126 11.464796 5.136148 4.893274 4.299049 3.724948 2.889885 2.453715 0.000000 2.128452 3.342022 3.812380 4.552132 8.199525 3.483976 2.156594 1.113084 2.852386 2.711764 2.736056 3.315132 4.095812 4.881666 4.975455 6.219888 6.298078 6.827767 9.069738 0.000000 2.051151 3.822530 2.437280 3.976068 8.321727 2.702374 2.200501 1.098130 3.486739 2.945995 3.342369 2.942939 4.466044 5.548029 4.860869 6.719449 6.163776 6.983008 8.938667 1.809668 0.000000 3.828322 2.061497 3.903663 2.431020 8.329564 2.666204 2.195075 3.482570 1.099804 2.860288 3.346181 4.287459 4.480430 5.506596 4.937314 6.686753 6.226175 6.995227 8.980216 3.877423 4.326440 0.000000 3.311251 2.126243 4.516949 3.816233 8.164937 3.472439 2.163423 2.844360 1.112969 2.684928 2.705588 4.164082 4.068527 4.812968 4.988056 6.157860 6.300181 6.796512 9.057209 2.719826 3.879862 1.811407 0.000000 4.661400 4.114101 3.735826 2.733886 10.395919 2.702217 2.167109 3.513326 2.710145 1.106634 4.867434 2.183479 6.276731 7.341408 6.780117 8.643136 8.171863 9.008929 11.041624 3.719039 3.923549 2.578484 2.921654 0.000000 4.109228 4.065084 4.275828 4.001090 10.062570 3.452129 2.158286 2.815515 2.739240 1.107618 4.333836 2.180832 5.833782 6.689297 6.633727 8.072198 8.029648 8.663036 10.887446 2.491764 3.344428 3.205367 2.409882 1.779051 0.000000 2.114333 2.112309 4.893358 5.093754 6.234047 4.345082 3.204610 2.651613 2.624562 4.305183 1.117363 5.413724 2.189862 2.666169 3.469524 4.070019 4.643526 4.877894 7.273878 2.474702 3.648253 3.626675 2.421917 4.937354 4.060615 0.000000 4.770364 5.344304 2.787735 3.295692 10.923356 2.707092 2.901895 3.513029 4.309199 2.207790 5.661827 1.104101 6.958873 8.164384 7.204394 9.386871 8.562395 9.563266 11.404208 3.978796 3.130939 4.501360 4.758473 2.568925 3.112915 5.937077 0.000000 4.289322 5.340872 3.541903 4.435155 10.659498 3.502191 2.930887 2.870329 4.348964 2.210667 5.252585 1.104487 6.609449 7.625558 7.121556 8.909552 8.482777 9.290150 11.312073 2.902278 2.440619 4.901777 4.471390 3.115615 2.539661 5.262603 1.785493 0.000000 5.589213 6.002797 4.384329 4.478573 11.878511 4.003851 3.556679 4.148432 4.723034 2.179400 6.284593 1.104195 7.724948 8.759791 8.245070 10.088081 9.644987 10.485426 12.525475 4.144528 3.989371 4.933999 4.774997 2.492190 2.517967 6.248873 1.782176 1.781137 0.000000 3.828996 3.769976 6.846507 7.114184 4.546427 6.449915 5.535868 4.853128 4.781983 6.715631 2.755261 7.797619 2.181794 1.096854 3.437433 2.165991 3.924120 3.432466 5.854416 4.693959 5.686412 5.603195 4.593020 7.298450 6.438556 2.413958 8.273633 7.560688 8.648499 0.000000 2.791802 2.880696 3.973075 4.521976 4.663607 4.013384 4.295405 4.025658 4.096891 5.847637 2.715574 6.619453 2.168764 3.429935 1.094390 3.919438 2.175422 3.437618 4.963667 4.851056 4.413821 4.551988 4.901406 6.245956 6.321629 3.807398 6.484160 6.614990 7.682639 4.337794 0.000000 5.634712 5.589598 8.448003 8.810276 2.558964 8.229267 7.631935 6.930582 6.875704 8.972126 4.723541 10.002246 3.453358 2.188571 3.918667 1.093829 3.440577 2.166761 4.021571 6.973009 7.613747 7.555498 6.893225 9.509169 8.830626 4.774231 10.329376 9.750818 10.932102 2.517926 5.013047 0.000000 4.975455 5.018041 6.326059 6.867056 2.788306 6.477457 6.768099 6.363558 6.401585 8.323902 4.689757 9.094744 3.439861 3.921039 2.168607 3.456961 1.093846 2.194287 2.586120 7.066775 6.701352 6.794510 7.088007 8.707937 8.729130 5.600661 8.940086 9.019905 10.166023 5.017893 2.496640 4.349816 0.000000 7.152870 6.860842 8.651881 8.945227 2.133900 8.697566 8.917252 8.565670 8.311023 10.461522 6.598728 11.353087 5.189106 5.124505 4.224379 4.095533 2.876693 2.778394 1.107242 9.161996 8.996734 8.611808 8.888853 10.773857 10.785258 7.344527 11.238901 11.305401 12.402331 6.125565 4.758366 4.520375 2.381679 0.000000 6.855500 7.183502 8.469814 9.215161 2.133838 8.739202 8.936205 8.307276 8.593426 10.485334 6.602256 11.191508 5.189763 5.124969 4.224431 4.095625 2.876405 2.778533 1.107235 8.889324 8.569960 9.071954 9.160552 10.959395 10.806007 7.338430 11.071809 10.981234 12.275281 6.126251 4.756961 4.520135 2.380440 1.809718 0.000000 8.119830 8.121106 9.952809 10.453593 2.048385 10.068246 10.144262 9.581958 9.579836 11.683494 7.602902 12.534131 6.114206 5.713570 5.364926 4.429141 3.961981 3.328583 1.099803 10.061765 9.978931 10.008674 10.041323 12.103701 11.911382 8.205410 12.490922 12.361256 13.591811 6.594756 6.059799 4.484309 3.680114 1.804680 1.804704 0.000000 C13H17NO5 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 0 250.14279999999985 AuxInfo=1/0/N:12,19,10,14,15,16,17,8,9,13,18,11,7,6,3,4,5,1,2/E:(4,5)(6,7)(8,9)(15,16)(18,19)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,15.1,16.1/rA:36OOO1O1ONCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s6;s1s7;s2s7;s7;s1s2;s10;s11;s13;s13;s14;s15;s5s16s17;s5;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0205538 0.1570020 0.1488884 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= 11026 NPrTT= 56395 LenC2= 9438 LenP2D= 30387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.71D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -934.753526152980 -934.450404807311 0.303121345669 -928.932422609362 5.517982197949 -934.821886164757 -5.889463555394 -933.560400918763 1.261485245994 -935.148786680377 -1.588385761615 -935.164947440298 -0.016160759920 -935.174738983295 -0.009791542998 -935.175079135982 -0.000340152686 -935.175034853105 0.000044282877 -935.175152025808 -0.000117172703 -935.175154598312 -0.000002572504 -935.175166997372 -0.000012399060 -935.175166097581 0.000000899791 -935.175167625885 -0.000001528304 -935.175167718445 -0.000000092560 -935.175167901224 -0.000000182779 -935.175167942656 -0.000000041432 -935.175167944092 -0.000000001436 -935.175167944154 -0.000000000062 -935.175167944173 -0.000000000019 -935.175167944 21 9.308877721642e+02 -5.112681580193e+03 1.783381117763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 402653184 MDV= 84948375 LenX= 84948375 LenY= 84897758 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238516. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.23D+02 1.14D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 4.97D+02 8.12D+00. 108 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 7.55D-01 1.39D-01. 108 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.97D-04 1.79D-03. 77 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.22D-08 1.84D-05. 6 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.13D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.32D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.48D-15 Solved reduced A of dimension 518 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.561 11.397 152.950 -2.460 -2.406 116.270 346.594 12.992 297.607 -19.614 -9.349 256.481 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2438.500S Fri Dec 1 07:49:52 2017 -18.80855 -18.80706 -18.79355 -18.78192 -18.78124 -14.20797 -10.00675 -9.98538 -9.96826 -9.96721 -9.96648 -9.95124 -9.93439 -9.91143 -9.90979 -9.90689 -9.90670 -9.90652 -9.90366 -1.11580 -0.98612 -0.96904 -0.96244 -0.92229 -0.79728 -0.77764 -0.71168 -0.68971 -0.68103 -0.65728 -0.63967 -0.63120 -0.60279 -0.57387 -0.55526 -0.52849 -0.51291 -0.49151 -0.48179 -0.47467 -0.46586 -0.46107 -0.44835 -0.42723 -0.42165 -0.41392 -0.41301 -0.40342 -0.40322 -0.39856 -0.38606 -0.37669 -0.37436 -0.36725 -0.35765 -0.34267 -0.33618 -0.33445 -0.32551 -0.31502 -0.29425 -0.28455 -0.27972 -0.27734 -0.27474 -0.25666 -0.24426 -0.23656 -0.22934 -0.22522 -0.19448 -0.12887 -0.03908 -0.03520 0.02785 0.03769 0.04356 0.05041 0.06568 0.08146 0.09163 0.09531 0.10079 0.10613 0.11202 0.11608 0.11673 0.13067 0.13494 0.14268 0.14553 0.15075 0.15638 0.16081 0.16588 0.16841 0.16926 0.17153 0.17831 0.18709 0.18978 0.19226 0.20146 0.20856 0.21288 0.21626 0.22697 0.23115 0.25695 0.26279 0.26581 0.28014 0.28354 0.29281 0.29907 0.30192 0.31065 0.31653 0.32319 0.33024 0.33324 0.34114 0.34402 0.35172 0.35876 0.36847 0.37608 0.38572 0.38760 0.38908 0.40916 0.41090 0.41492 0.41766 0.42555 0.43390 0.44124 0.45136 0.46423 0.48787 0.49511 0.50796 0.51824 0.53764 0.54851 0.55018 0.57969 0.59974 0.61705 0.62439 0.62952 0.64381 0.65754 0.68964 0.70714 0.71655 0.73240 0.73968 0.76351 0.78039 0.78282 0.78911 0.80857 0.83567 0.85618 0.86205 0.88729 0.89307 0.90838 0.91038 0.92182 0.94411 0.96648 0.97693 0.99785 1.01736 1.02795 1.04119 1.04674 1.04811 1.05773 1.06602 1.06884 1.09805 1.10539 1.10661 1.12911 1.13489 1.15971 1.17237 1.18912 1.20767 1.25392 1.26764 1.29892 1.31959 1.36966 1.40069 1.44340 1.49991 1.61552 1.70306 1.74152 1.77936 1.84993 22.31337 22.43908 22.51075 22.51668 22.56476 22.57079 22.57661 22.59102 22.63309 22.63751 22.65610 22.72412 22.78737 31.29239 41.45351 41.52082 41.54143 41.55370 41.56367 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 O O O O O N 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 -0.219261 -0.214547 -0.189715 -0.207697 -0.265063 0.109544 0.311288 -0.406512 -0.382126 -0.412919 -0.182753 -0.701182 0.510590 -0.455153 -0.325175 -0.351161 -0.354266 0.327558 -0.538326 0.187926 0.278038 0.277938 0.184000 0.239533 0.210590 0.201145 0.242571 0.226894 0.227768 0.227634 0.258309 0.251034 0.241861 0.223436 0.223272 0.244931 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 O O O O O N C C C C C C C C C C C C C -0.219261 -0.214547 -0.189715 -0.207697 -0.265063 0.109544 0.311288 0.059452 0.079811 0.037204 0.018392 -0.003950 0.510590 -0.227520 -0.066866 -0.100127 -0.112406 0.327558 0.153312 0.00000 -4.83502518e-01 -1.28788781e+00 -1.21278152e-01 2.31560745e+02 1.13965291e+01 1.52949776e+02 -2.45992734e+00 -2.40639669e+00 1.16270343e+02 -3.5297 0.0007 0.0008 0.0009 6.9453 11.7962 19.3575 32.7199 42.8869 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3389 32.6036 42.8681 52.8395 75.8286 104.2561 111.1542 156.1553 167.1669 178.5165 203.9692 217.0256 239.2549 250.5192 285.8764 306.0808 322.2891 363.5551 378.4904 384.4179 413.8093 441.5195 458.2401 495.8627 523.1562 536.5649 547.6327 570.9851 598.2657 630.3036 679.4600 729.8194 757.0627 765.7187 777.2833 814.1058 819.8263 840.7167 860.9178 889.1451 901.6329 911.4212 948.1102 956.9069 960.9656 964.0720 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