Gaussian 09 GINC-KIMIK2077 CBGUSER 000209296 EM64L-G09RevD.01 12-Nov-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 357.2572609999998 0 1 AuxInfo=1/0/N:19,22,23,13,14,18,20,21,11,17,10,12,16,15,9,6,5,4,7,8,3,2,1/E:(2,3)(4,5)(7,8)(19,20)/CRV:13.3,14.3,16.1,17.1,21.4,22.1/rA:51SS1P4OO1O1OONCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s3;;;s10;s9s11;s10;s10;s4s5s12;s6s9;s1s16;s4;s18;s7;s8;s20;s21;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s9;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9922.inp" -scrdir="/scratch/" chk=000209296.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 000209296 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 32 32 31 16 16 16 16 16 14 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 1 31.9720718 31.9720718 30.9737634 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 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 1.0078250 0 0 1 0 0 0 0 0 2 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 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 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 R50 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 17 3 7 8 15 18 15 16 20 21 12 16 34 11 13 14 24 12 25 26 15 27 28 29 30 31 32 33 17 35 36 19 37 38 39 40 41 22 42 43 23 44 45 46 47 48 49 50 51 2.0903 1.8175 1.9288 1.6436 1.6353 1.3675 1.4646 1.2091 1.2173 1.4677 1.4623 1.4758 1.398 1.0235 1.5452 1.5323 1.5331 1.1204 1.5369 1.1087 1.1089 1.538 1.1352 1.0954 1.0976 1.0953 1.0954 1.096 1.0955 1.5121 1.1162 1.1104 1.5133 1.1038 1.1056 1.1082 1.0998 1.0951 1.5166 1.1057 1.1071 1.513 1.1094 1.1213 1.0994 1.0993 1.0959 1.0975 1.1006 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A88 A89 A90 A91 3 1 1 1 2 2 7 15 3 3 12 12 16 11 11 11 13 13 14 10 10 10 12 12 25 9 9 9 11 11 15 10 10 10 28 28 29 10 10 10 31 31 32 4 4 5 6 6 9 1 1 1 16 16 35 4 4 4 19 19 37 18 18 18 39 39 40 7 7 7 22 22 42 8 8 8 23 23 44 20 20 20 46 46 47 21 21 21 49 49 50 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 2 7 8 7 8 8 18 20 21 16 34 34 13 14 24 14 24 24 12 25 26 25 26 26 11 15 27 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 12 12 9 17 17 16 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 22 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 102.6857 117.8678 101.2234 97.0701 116.7201 118.4356 102.1749 118.5258 117.4404 118.7602 120.0285 116.7315 123.1784 111.0775 109.7511 108.5691 110.7083 108.3039 108.3519 111.8889 110.0767 109.6522 110.2941 109.2887 105.4344 111.2797 107.9719 109.1026 109.2021 110.258 108.9682 111.2668 111.553 111.9603 107.1874 107.3234 107.2923 111.6789 111.0792 111.8482 107.2812 107.5795 107.127 122.752 108.1006 129.1309 121.4348 122.8259 115.7118 107.7509 106.0758 114.0868 109.1241 114.1836 105.2158 109.45 108.6023 100.7729 112.9756 113.2554 111.0023 111.4459 111.3934 111.8004 106.3328 107.8196 107.7924 102.2873 110.2344 108.8114 112.1209 112.355 110.685 111.6034 110.5123 98.8951 113.9235 112.8101 108.066 111.2751 111.1916 111.4435 106.326 108.2056 108.1921 112.9738 111.398 110.9334 107.235 106.7845 107.212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 3 3 3 1 2 8 1 2 7 18 18 15 15 15 3 3 3 3 3 3 16 16 16 34 34 34 12 12 34 34 13 13 13 14 14 14 24 24 24 11 11 11 14 14 14 24 24 24 11 11 11 13 13 13 24 24 24 10 10 10 25 25 25 26 26 26 9 9 11 11 27 27 6 6 6 9 9 9 4 4 4 37 37 37 38 38 38 7 7 7 42 42 42 43 43 43 8 8 8 44 44 44 45 45 45 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 17 17 17 7 7 7 8 8 8 15 15 18 18 18 20 20 20 21 21 21 12 12 12 12 12 12 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 2 7 8 16 35 36 20 20 20 21 21 21 5 12 19 37 38 22 42 43 23 44 45 11 15 27 11 15 27 6 17 6 17 12 25 26 12 25 26 12 25 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 15 27 9 15 27 9 15 27 4 5 4 5 4 5 1 35 36 1 35 36 39 40 41 39 40 41 39 40 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 21.5284 150.0972 -105.9415 86.0904 -157.1503 -41.8087 -108.4441 20.8578 151.6993 165.3943 38.3236 -91.4619 4.5624 -176.7906 78.1257 -45.6292 -162.308 173.0921 53.6842 -67.8678 74.091 -53.7763 -166.9606 129.2769 -110.8943 7.3981 -53.4878 66.341 -175.3666 -3.4249 178.43 179.5254 1.3803 70.7873 -166.201 -50.6447 -166.4582 -43.4464 72.1098 -48.1948 74.817 -169.6268 -177.6783 -58.0307 62.225 60.1214 179.769 -59.9753 -58.5371 61.1105 -178.6339 60.3698 -179.9063 -60.2643 -176.6576 -56.9336 62.7084 -58.0281 61.6959 -178.6622 -168.0073 72.8962 -46.8018 69.1043 -49.9922 -169.6902 -46.3658 -165.4623 74.8397 130.7864 -50.6805 -108.083 70.45 12.4081 -169.0589 85.7696 -28.9852 -146.387 -96.1139 149.1313 31.7295 -69.3313 49.2487 169.923 51.8115 170.3916 -68.9342 179.106 -62.3139 58.3603 -61.3408 56.9862 177.7853 56.7343 175.0613 -64.1396 -177.854 -59.5269 61.2722 -85.2999 35.4816 154.8335 40.714 161.4955 -79.1526 164.3985 -74.82 44.5319 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 306 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 51 51 51 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= 21321 NPrTT= 102942 LenC2= 17795 LenP2D= 51445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.97D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00246 0.00265 0.00331 0.00351 0.00404 0.00511 0.00585 0.00598 0.00638 0.00740 0.00854 0.00901 0.01166 0.01242 0.01318 0.02315 0.02650 0.03312 0.03469 0.03520 0.03899 0.04159 0.04636 0.04744 0.04837 0.04898 0.05002 0.05091 0.05188 0.05422 0.05443 0.05457 0.05526 0.05534 0.05562 0.05576 0.05617 0.05642 0.05657 0.05699 0.05750 0.05814 0.05852 0.05965 0.06728 0.07130 0.07641 0.08584 0.11023 0.11558 0.11594 0.11832 0.12112 0.12487 0.12867 0.13378 0.13764 0.13936 0.14746 0.15447 0.15632 0.15784 0.15962 0.15991 0.15997 0.15999 0.16000 0.16000 0.16002 0.16003 0.16006 0.16017 0.16028 0.16068 0.16108 0.16317 0.16777 0.16994 0.17048 0.17675 0.18612 0.20177 0.21492 0.22008 0.22123 0.22269 0.22479 0.23080 0.23938 0.24888 0.25071 0.25167 0.25448 0.26294 0.27163 0.28212 0.28588 0.28758 0.29196 0.29538 0.29744 0.30766 0.30924 0.31003 0.31198 0.31537 0.31672 0.31769 0.32084 0.32628 0.32707 0.32734 0.32763 0.32840 0.32913 0.33085 0.33089 0.33339 0.33623 0.33707 0.33756 0.33782 0.33949 0.33977 0.34038 0.34147 0.34151 0.34186 0.34196 0.34225 0.34259 0.34450 0.34822 0.36034 0.36284 0.37014 0.37445 0.39068 0.43942 0.44148 0.44895 0.46127 0.54950 0.93506 0.99163 1.07889 RFO step: Lambda=-1.92874497D-07. 1 2 3 0.00224655 0.00000263 0.00000000 0.00000120 0.00000007 0.00000007 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 R50 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 A88 A89 A90 A91 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 4.33945 3.60102 3.95318 3.28289 3.24651 2.61884 2.83735 2.37226 2.39538 2.82591 2.84663 2.78430 2.61536 1.94770 2.93278 2.92506 2.92349 2.09939 2.92520 2.09545 2.09375 2.90951 2.08148 2.08953 2.08757 2.09222 2.09019 2.08928 2.09242 2.89109 2.07961 2.08897 2.89359 2.08685 2.08112 2.08527 2.08475 2.09022 2.88246 2.09296 2.09120 2.88636 2.08619 2.08125 2.08400 2.08443 2.08946 2.08680 2.08455 2.09087 1.72707 2.02539 1.79577 1.76827 2.02371 2.06573 1.73861 2.03949 2.05175 2.07906 2.13151 2.06083 2.08376 1.95994 1.91151 1.88700 1.93434 1.88828 1.88031 2.00072 1.90241 1.91034 1.89399 1.87690 1.87554 1.94386 1.87732 1.86161 1.93427 1.94748 1.89620 1.92970 1.95621 1.93216 1.87615 1.88068 1.88623 1.94471 1.93818 1.93155 1.88395 1.88274 1.88028 2.16564 1.94281 2.17450 2.16217 2.12624 1.99474 1.95014 1.81533 1.87724 1.90850 1.97708 1.92876 1.91607 1.89386 1.80700 1.95264 1.96119 1.92655 1.94104 1.93206 1.91426 1.89243 1.89278 1.89006 1.84922 1.89773 1.89795 1.95193 1.95749 1.90725 1.95487 1.89159 1.77347 1.97288 1.96490 1.89437 1.93353 1.93341 1.91330 1.89525 1.89420 1.89323 1.94515 1.93753 1.90607 1.89468 1.88437 1.89463 0.18683 2.41557 -2.07447 1.61111 -2.61528 -0.56907 -1.31089 0.91890 -3.12704 2.76838 0.53285 -1.67618 0.09715 -3.02159 1.50116 -0.63773 -2.68469 3.12039 1.01970 -1.05541 1.26081 -0.92757 -2.92119 2.32024 -1.84023 0.19146 -0.94987 1.17284 -3.07865 -0.12497 3.00809 -3.13641 -0.00335 1.03185 -3.12500 -1.07826 -3.09441 -0.96807 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0.00164 0.00168 0.00170 -0.00022 -0.00035 -0.00029 0.00032 0.00032 0.00035 -0.00005 -0.00004 -0.00002 -0.00030 0.00029 0.00007 0.00065 -0.00048 -0.00047 -0.00044 -0.00046 -0.00046 -0.00042 -0.00045 -0.00044 -0.00041 -0.00023 -0.00019 -0.00021 -0.00020 -0.00017 -0.00019 -0.00024 -0.00021 -0.00023 -0.00016 -0.00017 -0.00017 -0.00019 -0.00020 -0.00020 -0.00017 -0.00018 -0.00018 -0.00003 -0.00021 -0.00001 -0.00007 -0.00025 -0.00005 -0.00002 -0.00020 -0.00001 0.00047 -0.00014 0.00050 -0.00011 0.00035 -0.00027 0.00078 0.00071 0.00064 0.00021 0.00014 0.00007 0.00019 0.00014 0.00023 0.00023 0.00019 0.00028 0.00015 0.00010 0.00019 0.00030 0.00030 0.00033 0.00020 0.00020 0.00023 0.00020 0.00020 0.00023 0.00068 0.00069 0.00077 0.00076 0.00077 0.00085 0.00077 0.00078 0.00086 0.00003 0.00015 -0.00011 -0.00001 -0.00003 0.00012 -0.00015 -0.00001 -0.00001 0.00011 -0.00004 -0.00004 0.00009 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00010 0.00000 -0.00001 0.00008 -0.00004 -0.00001 0.00000 0.00002 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-0.00108 -0.00116 -0.00037 -0.00030 -0.00042 0.00150 0.00167 0.00151 -0.00065 0.00003 0.00039 0.00061 0.00050 -0.00128 -0.00124 -0.00125 0.00016 0.00034 0.00035 -0.00030 -0.00017 -0.00016 0.00041 0.00054 0.00055 0.00023 -0.00007 -0.00049 -0.00078 -0.00048 -0.00043 -0.00050 -0.00046 -0.00041 -0.00048 -0.00045 -0.00041 -0.00048 -0.00044 -0.00039 -0.00044 -0.00049 -0.00045 -0.00050 -0.00052 -0.00047 -0.00052 -0.00091 -0.00092 -0.00092 -0.00092 -0.00093 -0.00094 -0.00087 -0.00089 -0.00089 0.00102 0.00096 0.00081 0.00100 0.00094 0.00079 0.00100 0.00094 0.00079 -0.00230 -0.00162 -0.00233 -0.00165 -0.00222 -0.00154 0.00110 0.00095 0.00117 0.00139 0.00124 0.00147 0.00020 0.00012 0.00019 -0.00007 -0.00015 -0.00008 0.00014 0.00005 0.00013 -0.00077 -0.00078 -0.00086 -0.00078 -0.00080 -0.00087 -0.00081 -0.00082 -0.00090 0.00106 0.00101 0.00106 0.00097 0.00092 0.00097 0.00084 0.00079 0.00084 0.00015 0.00015 0.00003 0.00000 -0.00008 0.00018 -0.00013 -0.00003 -0.00001 0.00012 -0.00004 -0.00004 0.00009 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00011 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00011 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00012 0.00005 -0.00007 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00011 0.00000 0.00001 -0.00001 -0.00007 -0.00013 0.00024 0.00044 -0.00003 -0.00020 -0.00013 0.00005 0.00012 -0.00009 0.00004 -0.00005 0.00005 0.00002 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00000 -0.00004 -0.00015 0.00023 -0.00005 0.00007 -0.00004 -0.00005 0.00003 -0.00014 0.00004 0.00012 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00014 -0.00025 0.00011 -0.00019 -0.00005 0.00024 0.00021 0.00017 -0.00021 -0.00017 0.00007 -0.00006 -0.00028 -0.00001 0.00016 -0.00004 0.00014 0.00003 -0.00008 0.00006 0.00008 -0.00009 -0.00003 0.00006 0.00006 -0.00010 0.00008 -0.00005 0.00001 0.00000 -0.00007 0.00004 0.00010 -0.00003 0.00009 -0.00013 0.00007 -0.00003 0.00004 -0.00004 -0.00002 -0.00004 -0.00004 0.00012 0.00001 -0.00008 -0.00006 0.00004 0.00116 0.00108 0.00134 -0.00127 -0.00127 -0.00136 -0.00060 -0.00063 -0.00065 0.00119 0.00129 0.00126 -0.00054 -0.00048 -0.00001 0.00021 0.00011 0.00036 0.00044 0.00045 -0.00007 -0.00001 0.00007 0.00002 0.00016 0.00018 0.00037 0.00051 0.00053 -0.00007 0.00021 -0.00042 -0.00014 -0.00095 -0.00090 -0.00094 -0.00091 -0.00087 -0.00090 -0.00090 -0.00085 -0.00088 -0.00066 -0.00058 -0.00065 -0.00070 -0.00062 -0.00069 -0.00076 -0.00068 -0.00075 -0.00107 -0.00109 -0.00109 -0.00111 -0.00114 -0.00114 -0.00104 -0.00107 -0.00107 0.00099 0.00075 0.00080 0.00093 0.00069 0.00074 0.00097 0.00073 0.00078 -0.00183 -0.00177 -0.00183 -0.00177 -0.00187 -0.00180 0.00188 0.00166 0.00182 0.00161 0.00138 0.00154 0.00039 0.00026 0.00042 0.00016 0.00004 0.00020 0.00028 0.00015 0.00032 -0.00047 -0.00048 -0.00052 -0.00059 -0.00060 -0.00064 -0.00061 -0.00062 -0.00066 0.00174 0.00170 0.00183 0.00173 0.00168 0.00181 0.00161 0.00157 0.00170 4.33960 3.60117 3.95321 3.28289 3.24642 2.61902 2.83723 2.37223 2.39537 2.82603 2.84659 2.78426 2.61545 1.94772 2.93276 2.92505 2.92353 2.09938 2.92532 2.09546 2.09376 2.90950 2.08148 2.08952 2.08756 2.09223 2.09018 2.08929 2.09241 2.89121 2.07958 2.08897 2.89360 2.08685 2.08114 2.08528 2.08474 2.09018 2.88247 2.09296 2.09120 2.88624 2.08624 2.08119 2.08400 2.08442 2.08947 2.08683 2.08453 2.09086 1.72718 2.02539 1.79578 1.76825 2.02364 2.06560 1.73885 2.03993 2.05172 2.07886 2.13138 2.06088 2.08387 1.95986 1.91155 1.88696 1.93439 1.88830 1.88032 2.00071 1.90245 1.91033 1.89400 1.87690 1.87549 1.94371 1.87755 1.86156 1.93434 1.94745 1.89615 1.92972 1.95608 1.93220 1.87627 1.88063 1.88622 1.94469 1.93818 1.93155 1.88394 1.88277 1.88027 2.16577 1.94256 2.17461 2.16198 2.12620 1.99498 1.95035 1.81550 1.87702 1.90833 1.97715 1.92869 1.91580 1.89385 1.80716 1.95261 1.96133 1.92657 1.94096 1.93212 1.91435 1.89234 1.89275 1.89012 1.84928 1.89763 1.89803 1.95188 1.95751 1.90725 1.95480 1.89163 1.77357 1.97286 1.96500 1.89425 1.93360 1.93338 1.91334 1.89522 1.89418 1.89319 1.94512 1.93764 1.90607 1.89461 1.88431 1.89467 0.18799 2.41665 -2.07313 1.60984 -2.61655 -0.57043 -1.31149 0.91827 -3.12769 2.76957 0.53413 -1.67493 0.09661 -3.02207 1.50115 -0.63752 -2.68458 3.12075 1.02013 -1.05496 1.26075 -0.92759 -2.92112 2.32025 -1.84007 0.19165 -0.94951 1.17335 -3.07812 -0.12504 3.00830 -3.13683 -0.00349 1.03089 -3.12590 -1.07920 -3.09532 -0.96893 1.07777 -1.05098 1.07541 3.12211 3.08764 -1.10257 1.00479 0.94349 3.03647 -1.13936 -1.11446 0.97852 3.08588 0.99611 3.09695 -1.09878 -3.11520 -1.01436 1.07310 -1.05240 1.04845 3.13591 3.12914 1.03963 -1.07597 0.99816 -1.09136 3.07622 -1.02564 -3.11516 1.05242 2.04683 -1.07170 -2.10766 1.05699 0.03792 -3.08061 1.59104 -0.40927 -2.56865 -1.54249 2.74038 0.58100 -1.11619 0.98868 3.07342 0.98725 3.09212 -1.10633 -3.11717 -1.01230 1.07244 -1.05430 1.05013 3.13882 1.01063 3.11506 -1.07943 -3.12277 -1.01834 1.07035 -1.18652 0.92782 3.01634 0.95641 3.07074 -1.12391 3.11072 -1.05814 1.03039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.008509 0.002246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.902470e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 17 3 7 8 15 18 15 16 20 21 12 16 34 11 13 14 24 12 25 26 15 27 28 29 30 31 32 33 17 35 36 19 37 38 39 40 41 22 42 43 23 44 45 46 47 48 49 50 51 2.2963 1.9056 2.0919 1.7372 1.718 1.3858 1.5015 1.2553 1.2676 1.4954 1.5064 1.4734 1.384 1.0307 1.552 1.5479 1.547 1.1109 1.548 1.1089 1.108 1.5396 1.1015 1.1057 1.1047 1.1072 1.1061 1.1056 1.1073 1.5299 1.1005 1.1054 1.5312 1.1043 1.1013 1.1035 1.1032 1.1061 1.5253 1.1075 1.1066 1.5274 1.104 1.1014 1.1028 1.103 1.1057 1.1043 1.1031 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A88 A89 A90 A91 3 1 1 1 2 2 7 15 3 3 12 12 16 11 11 11 13 13 14 10 10 10 12 12 25 9 9 9 11 11 15 10 10 10 28 28 29 10 10 10 31 31 32 4 4 5 6 6 9 1 1 1 16 16 35 4 4 4 19 19 37 18 18 18 39 39 40 7 7 7 22 22 42 8 8 8 23 23 44 20 20 20 46 46 47 21 21 21 49 49 50 1 3 3 3 3 3 3 4 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 2 7 8 7 8 8 18 20 21 16 34 34 13 14 24 14 24 24 12 25 26 25 26 26 11 15 27 15 27 27 28 29 30 29 30 30 31 32 33 32 33 33 5 12 12 9 17 17 16 35 36 35 36 36 19 37 38 37 38 38 39 40 41 40 41 41 22 42 43 42 43 43 23 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 98.9539 116.0461 102.8902 101.3142 115.95 118.3576 99.6149 116.8542 117.5569 119.1214 122.1263 118.0771 119.3905 112.2965 109.5214 108.1173 110.8296 108.1903 107.7337 114.6326 109.0 109.4544 108.5176 107.5384 107.4603 111.3751 107.5625 106.6625 110.8255 111.5827 108.6443 110.5635 112.0828 110.7045 107.4953 107.7549 108.0729 111.4238 111.0495 110.6695 107.9422 107.8732 107.7319 124.0819 111.3146 124.5894 123.883 121.8248 114.2904 111.7345 104.011 107.5577 109.349 113.2783 110.5095 109.7828 108.5102 103.5336 111.8783 112.3677 110.3829 111.2135 110.6986 109.6793 108.4284 108.4485 108.2924 105.9522 108.7322 108.7444 111.8376 112.1561 109.2773 112.006 108.3803 101.6126 113.0379 112.5808 108.5396 110.783 110.776 109.6241 108.5899 108.5295 108.4742 111.4492 111.012 109.2097 108.5574 107.9662 108.5543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 3 3 3 1 2 8 1 2 7 18 18 15 15 15 3 3 3 3 3 3 16 16 16 34 34 34 12 12 34 34 13 13 13 14 14 14 24 24 24 11 11 11 14 14 14 24 24 24 11 11 11 13 13 13 24 24 24 10 10 10 25 25 25 26 26 26 9 9 11 11 27 27 6 6 6 9 9 9 4 4 4 37 37 37 38 38 38 7 7 7 42 42 42 43 43 43 8 8 8 44 44 44 45 45 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 3 3 17 17 17 7 7 7 8 8 8 15 15 18 18 18 20 20 20 21 21 21 12 12 12 12 12 12 16 16 16 16 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 2 7 8 16 35 36 20 20 20 21 21 21 5 12 19 37 38 22 42 43 23 44 45 11 15 27 11 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-58.0092 61.4279 -60.3802 60.1957 179.8713 57.9384 178.5143 -61.8101 -178.8868 -58.3108 61.3647 -68.0824 53.0623 172.7188 54.6995 175.8442 -64.4993 178.1387 -60.7166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 357.2572609999998 AuxInfo=1/0/N:19,22,23,13,14,18,20,21,11,17,10,12,16,15,9,6,5,4,7,8,3,2,1/E:(2,3)(4,5)(7,8)(19,20)/CRV:13.3,14.3,16.1,17.1,21.4,22.1/rA:51SS1P4OO1O1OONCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;;;;s3;s3;;;s10;s9s11;s10;s10;s4s5s12;s6s9;s1s16;s4;s18;s7;s8;s20;s21;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s9;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3291253 0.1211320 0.1088957 -18.79313 -18.76662 -18.73335 -14.02041 -10.02750 -10.00255 -9.96500 -9.95814 -9.94853 -9.94834 -9.94314 -9.90296 -9.89896 -9.89315 -9.89160 -9.88734 -9.87737 -9.87473 -7.70687 -7.67125 -6.47572 -5.73000 -5.72482 -5.71519 -5.69587 -5.68386 -5.68358 -4.69195 -4.69096 -4.69022 -1.03433 -1.00243 -0.97424 -0.96014 -0.95243 -0.84511 -0.77568 -0.74373 -0.72521 -0.71288 -0.69619 -0.68997 -0.67734 -0.63553 -0.61541 -0.61276 -0.59386 -0.57375 -0.56916 -0.53552 -0.51311 -0.51078 -0.49715 -0.48152 -0.47432 -0.45823 -0.44519 -0.44099 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0.43341 0.43667 0.44113 0.44876 0.45353 0.46651 0.47494 0.48905 0.49292 0.50157 0.50865 0.51253 0.52388 0.53095 0.54210 0.54844 0.56572 0.57064 0.58102 0.58890 0.59991 0.61034 0.62181 0.62939 0.65529 0.65775 0.66949 0.69681 0.71905 0.73115 0.75252 0.76437 0.78381 0.79082 0.81435 0.82389 0.82963 0.83404 0.84536 0.85264 0.86041 0.87053 0.87797 0.89058 0.90387 0.91159 0.91880 0.92992 0.93460 0.95125 0.96563 0.96981 0.98720 0.98919 0.99592 1.01445 1.03358 1.03639 1.05322 1.06411 1.06876 1.07349 1.07969 1.08467 1.09232 1.09495 1.09982 1.10968 1.12251 1.12942 1.13924 1.14162 1.15357 1.15479 1.16924 1.19231 1.22741 1.24406 1.26211 1.27335 1.28053 1.29594 1.31410 1.33420 1.37070 1.40626 1.43678 1.52857 1.57997 1.67270 1.67892 1.73035 1.81217 4.57616 4.69500 4.76454 5.12971 5.14529 5.15551 5.17211 5.21155 5.28960 6.27624 7.39372 7.43420 22.41452 22.44200 22.47039 22.49543 22.50510 22.51960 22.59814 22.62121 22.62351 22.63376 22.64671 22.64787 22.67778 22.68701 31.50217 41.45766 41.52063 41.52246 41.55128 41.58460 166.65343 191.60273 191.67135 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10184 -88.06592 -76.49612 -18.80367 -18.79917 -18.79313 -18.76662 -18.73335 -14.02041 -10.02750 -10.00255 -9.96500 -9.95814 -9.94853 -9.94834 -9.94314 -9.90296 -9.89896 -9.89315 -9.89160 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6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.5742 -1.7194 -2.6931 3.2464 -141.6694 -149.2549 -178.4872 4.7317 -0.5735 -5.2230 14.8011 7.2156 -22.0167 4.7317 -0.5735 -5.2230 -16.6154 -12.8992 -184.7114 -35.8525 -12.1309 -67.5414 -30.5971 -18.1961 -45.1068 30.7720 -9008.2838 -2767.4524 -1779.1688 470.2557 -262.8150 530.2619 -32.0804 -162.0393 -68.0777 -2073.8389 -1978.5752 -780.3864 -11.5040 -67.0882 194.1146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.2572609999998 AuxInfo=1/0/N:19,13,14,18,11,17,10,12,16,15,9,6,5,4,1;22,23,20,21,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,13.1,15.1;8.1/rA:51S1S1POO1O1OONCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s10;s9s11;s10;s10;s4s5s12;s6s9;s1s16;s4;s18;s7;s8;s20;s21;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s9;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2959152 0.1148830 0.1096007 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= 294 294 294 294 294 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 21321 NPrTT= 102942 LenC2= 17668 LenP2D= 50648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.12D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2116.34369365745 -2115.73409013633 0.609603521118 -2116.57776591394 -0.843675777601 -2116.86920261963 -0.291436705690 -2116.96367342176 -0.094470802138 -2117.02312923107 -0.059455809303 -2117.02493689924 -0.001807668170 -2117.02632099634 -0.001384097108 -2117.02646869844 -0.000147702094 -2117.02647699025 -0.000008291809 -2117.02675139189 -0.000274401646 -2117.02675172922 -0.000000337325 -2117.02675185234 -0.000000123123 -2117.02675430028 -0.000002447941 -2117.02675452769 -0.000000227406 -2117.02675453890 -0.000000011212 -2117.02675453921 -0.000000000309 -2117.02675453936 -0.000000000153 -2117.02675453934 0.000000000022 -2117.02675454 19 2.110850832900e+03 -1.051035467279e+04 3.523665818045e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25910952e-01 -6.76460650e-01 -1.05956423e+00 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 16 16 15 8 8 8 8 8 7 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 1 0.020988545 0.016236205 0.051164127 -0.012267328 0.032607630 -0.068614825 -0.006741432 0.003341738 0.015770597 -0.011487960 0.009158060 0.014743633 0.032617078 -0.024575106 -0.049988258 -0.033990234 0.004677412 0.063290033 0.029928054 -0.017091179 0.005835003 -0.021519257 -0.024355639 0.011321320 -0.004399185 0.001810653 0.004939555 0.000442524 -0.004725109 -0.003670676 -0.001871207 0.003531083 -0.004566842 0.005183507 0.003371229 0.006424349 -0.000565770 -0.002546003 0.005423028 -0.003268892 -0.002902972 -0.001156739 -0.032397532 0.034265784 0.040908577 0.013876609 0.001211031 -0.062900657 -0.007092689 0.029186981 -0.005208938 -0.010728007 -0.004233087 0.001508570 0.011567330 -0.001733137 0.002757858 0.013506570 -0.006390455 0.002738558 -0.018418461 -0.018265493 0.004201665 0.008564565 -0.001660176 0.001743073 0.007457026 -0.007116991 -0.002488913 0.000359093 0.006167046 -0.001335082 0.000654707 -0.002551830 0.000428495 -0.000800269 -0.000310718 0.003010570 0.014056504 -0.004219713 -0.017012097 -0.006370289 -0.002164678 0.000511617 0.000881116 -0.000662783 0.004698667 0.001349933 0.007045879 -0.003118513 0.003191009 -0.003836076 -0.005131150 -0.006646564 -0.001292408 0.000787291 0.001807086 0.007460037 -0.000548528 0.005849155 0.000617557 0.000971856 -0.002049918 -0.009509089 -0.001815329 0.001467875 -0.009238569 0.000439960 -0.000103379 -0.003328471 0.000182247 0.002764655 -0.006794984 -0.001890549 -0.007923160 -0.002097740 0.004483751 -0.002276198 0.001512587 0.002797125 -0.001731354 -0.006612985 0.000426263 -0.000272496 0.000268709 -0.002187164 0.000479814 0.003599821 0.000447506 0.002689321 -0.001985550 0.003593741 0.012462342 0.001418361 -0.016762702 -0.000800576 0.003285308 0.001926068 -0.001637317 -0.002751488 -0.002773005 0.004966835 0.002094316 -0.003565737 0.002463527 0.004229013 -0.003300559 -0.000580037 -0.000291945 0.003129003 -0.003635267 -0.003852068 -0.002567843 0.068614825 0.014969836 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2117.08712285605 -2117.08722908904 -0.000106232985 -2117.08757017715 -0.000341088113 -2117.08755490441 0.000015272742 -2117.08757421550 -0.000019311096 -2117.08757388337 0.000000332135 -2117.08757437491 -0.000000491540 -2117.08757440561 -0.000000030698 -2117.08757440686 -0.000000001251 -2117.08757440702 -0.000000000162 -2117.08757440695 0.000000000067 -2117.08757441 11 2.109051727152e+03 -1.035537401224e+04 3.447360675249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 402653184 MDV= 402455563 LenX= 402455563 LenY= 402359022 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116020 -88.078741 -76.503964 -18.810060 -18.807414 -18.806072 -18.764616 -18.734394 -14.027366 -10.030042 -10.005613 -9.966888 -9.957821 -9.957655 -9.950718 -9.947840 -9.904814 -9.901369 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15.607704 17.454779 17.461161 17.475319 17.449370 17.469065 17.469803 14.672024 14.674563 14.675786 2.483570 2.531357 2.454297 2.663505 2.812867 2.099089 1.679424 1.594427 1.648383 1.578520 1.567367 1.764120 1.947583 1.981894 1.356416 1.546744 1.769730 1.575309 1.557860 1.598800 2.017234 1.455778 1.484382 1.493795 1.659813 1.288603 1.309874 1.443738 1.298194 1.262662 1.428931 1.655577 1.623106 1.381129 1.329258 1.326413 1.445385 1.231537 1.525477 1.503531 1.310552 1.274076 1.412107 1.290334 1.592652 1.620640 1.278881 1.237948 1.329645 1.359057 1.315121 1.233778 1.699736 1.950081 1.834447 1.881392 1.461985 1.309611 1.158446 2.124015 2.330589 2.129850 2.053760 2.218829 1.839403 1.887767 2.123709 2.331568 2.966899 2.223027 2.351278 2.618946 2.403791 2.414101 2.171389 2.148599 1.816497 1.647102 1.331736 1.415085 1.201086 1.131940 1.378027 1.401704 1.393634 1.330173 1.352422 1.249956 1.101600 1.221769 1.294962 1.386959 1.484107 1.501677 1.151086 0.977621 1.072436 1.125006 1.246426 1.117888 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2.890271 2.690402 2.742924 2.668774 2.764913 2.712073 2.631193 2.686982 2.841170 2.619779 2.815307 2.763422 2.912833 2.715862 2.819286 2.929896 2.751948 2.757531 2.739046 2.794688 2.773719 3.291300 3.128785 4.774130 3.429952 5.102501 5.119467 5.026934 5.390866 11.720845 11.484122 11.484817 13.866093 13.835534 13.838151 13.880502 13.827238 13.775513 25.401376 29.621168 29.671470 57.408976 57.403475 57.404797 57.406001 57.405194 57.411197 57.385385 57.382189 57.401513 57.386136 57.381905 57.397169 57.388969 57.371870 80.073174 105.851782 105.848254 105.848562 105.846088 105.839387 431.455772 495.061303 495.161889 2.109051727152D+03 PT17054.700S 2017-11-12T12:37:30.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74109 1.22728 0.97839 1.00725 1.08408 0.84741 1.80437 1.79651 1.79560 0.20979 0.21016 0.21103 0.77838 0.68927 0.66742 0.74119 0.46094 0.56003 0.74108 1.22730 0.97801 1.00870 1.06476 0.94561 1.80405 1.80109 1.79169 0.21018 0.21083 0.21231 0.76706 0.72877 0.61497 0.86365 0.78151 0.47023 0.74227 1.22726 0.95416 1.02544 1.01119 0.52492 1.82957 1.83118 1.83390 0.16548 0.16438 0.16086 0.55641 0.58714 0.66000 0.39316 0.39253 0.45867 1.13236 0.85927 0.95037 0.88492 1.20229 1.04609 1.19202 0.39976 0.21560 0.36269 1.13242 0.85922 0.96972 0.84135 1.08040 1.24221 1.09971 0.33154 0.36006 0.30629 1.13243 0.85927 0.97081 0.83481 1.21044 1.08658 1.11963 0.35262 0.38249 0.26798 1.13237 0.85938 0.93334 0.95858 0.99367 1.22747 1.21619 0.22711 0.46563 0.42670 1.13237 0.85936 0.93739 0.93598 1.21103 1.08376 1.14437 0.43569 0.29181 0.39850 1.15919 0.83112 0.82243 0.73328 0.97721 1.13306 0.99391 0.17246 0.43506 0.13378 1.17432 0.81416 0.72441 0.54007 0.84821 0.90240 0.86450 0.02456 0.12176 -0.01547 1.17430 0.81412 0.72436 0.64957 0.87094 0.91019 0.88111 0.09404 0.22602 0.11903 1.17431 0.81400 0.72594 0.64165 0.80250 0.83835 0.96659 -0.00382 0.04041 0.14091 1.17422 0.81431 0.72619 0.68566 0.91656 0.90677 0.89891 0.21730 0.20124 0.17862 1.17423 0.81428 0.72604 0.69283 0.91345 0.92019 0.88601 0.21496 0.23077 0.16428 1.17458 0.81382 0.80773 0.24383 0.75620 0.92900 0.78332 0.12431 0.02861 0.08959 1.17449 0.81413 0.79096 0.20322 0.89044 0.77578 0.84441 0.01709 0.14610 0.04043 1.17424 0.81411 0.71243 0.86151 0.85477 0.86906 0.96724 0.11850 0.18769 0.34584 1.17441 0.81418 0.75215 0.59192 0.94486 0.67380 0.97282 0.13714 0.04983 0.15886 1.17419 0.81430 0.72701 0.68058 0.88316 0.92783 0.92279 0.13249 0.21105 0.19717 1.17444 0.81426 0.75179 0.59660 0.75674 0.93669 0.88479 0.01902 0.15883 0.13402 1.17442 0.81413 0.75093 0.59711 0.91699 0.81108 0.85198 0.06855 0.07937 0.14543 1.17420 0.81434 0.72775 0.67202 0.88523 0.92203 0.92180 0.13987 0.20626 0.20332 1.17419 0.81434 0.72541 0.68265 0.89777 0.90520 0.93488 0.15931 0.17231 0.22328 0.51337 0.27139 0.51262 0.26661 0.51050 0.26391 0.49172 0.22659 0.51508 0.26768 0.51580 0.25349 0.51436 0.27395 0.51572 0.26386 0.51498 0.26745 0.51464 0.27296 0.48502 0.19520 0.49649 0.18928 0.49790 0.19935 0.51217 0.26482 0.51456 0.26168 0.51470 0.25312 0.50767 0.24445 0.51112 0.26657 0.51366 0.25486 0.51234 0.25399 0.50563 0.22990 0.51513 0.28442 0.50966 0.25197 0.50961 0.25567 0.51103 0.27882 0.51309 0.26289 0.50683 0.24848 0.51012 0.26553 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 50 51 S S P O O O O O N 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 H 0.189821 -0.221797 0.481474 -0.245371 -0.222917 -0.217053 -0.440447 -0.430256 -0.391490 0.001069 -0.463669 -0.140824 -0.719772 -0.737043 0.249018 0.302949 -0.905383 -0.269985 -0.670565 -0.227161 -0.209998 -0.666823 -0.689348 0.215233 0.220765 0.225593 0.281688 0.217236 0.230718 0.211689 0.220415 0.217572 0.212405 0.319787 0.314233 0.302748 0.223012 0.223760 0.232178 0.247877 0.222307 0.231479 0.233670 0.264467 0.200454 0.238365 0.234722 0.210154 0.224016 0.244687 0.224342 0.00000 -18.80607 -18.76462 -18.73439 -14.02737 -10.03004 -10.00561 -9.96689 -9.95782 -9.95765 -9.95072 -9.94784 -9.90481 -9.90137 -9.89997 -9.89354 -9.89091 -9.88119 -9.87786 -7.71571 -7.67919 -6.47448 -5.73908 -5.73504 -5.72452 -5.70524 -5.69214 -5.69175 -4.69106 -4.69062 -4.68985 -1.01112 -0.96924 -0.94758 -0.93781 -0.93355 -0.84916 -0.74923 -0.73460 -0.71266 -0.70507 -0.69114 -0.67887 -0.67269 -0.62266 -0.61197 -0.60594 -0.59135 -0.57106 -0.56584 -0.53658 -0.51722 -0.51355 -0.49483 -0.47522 -0.46514 -0.44687 -0.43783 -0.43598 -0.43047 -0.42287 -0.42061 -0.41607 -0.40392 -0.39635 -0.39131 -0.39039 -0.38504 -0.37856 -0.37230 -0.35796 -0.35590 -0.35397 -0.35108 -0.34604 -0.34325 -0.34065 -0.33599 -0.33444 -0.33108 -0.32698 -0.31894 -0.31558 -0.30800 -0.30712 -0.29392 -0.28874 -0.28800 -0.28374 -0.27989 -0.26489 -0.25996 -0.25817 -0.24219 -0.23727 -0.23057 -0.22649 -0.21532 -0.20198 -0.11433 -0.06521 -0.04913 -0.04309 -0.03333 -0.00429 0.03042 0.04929 0.06487 0.07066 0.08135 0.08486 0.09131 0.09566 0.10111 0.10570 0.10815 0.11192 0.11432 0.12096 0.12410 0.12943 0.13430 0.13812 0.14294 0.14514 0.15152 0.15340 0.15631 0.15986 0.16292 0.16375 0.16678 0.16705 0.17103 0.17847 0.18073 0.18458 0.18561 0.18733 0.18914 0.19450 0.19922 0.20219 0.20696 0.21225 0.21908 0.23346 0.24378 0.24618 0.25179 0.25414 0.25683 0.26145 0.26271 0.26581 0.26895 0.27472 0.27788 0.28434 0.29019 0.29473 0.29796 0.30156 0.30356 0.31510 0.31780 0.32326 0.32695 0.33319 0.33743 0.34784 0.34933 0.35174 0.35975 0.36990 0.37920 0.38933 0.39754 0.40679 0.42310 0.43182 0.43610 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6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74115 1.22718 0.97971 1.00704 1.09255 0.88758 1.80550 1.79506 1.79157 0.21027 0.21136 0.21288 0.78338 0.65560 0.59354 0.83083 0.50580 0.57970 0.74113 1.22722 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0.81434 0.72388 0.70175 0.89979 0.91107 0.89443 0.19680 0.22448 0.18147 1.17427 0.81430 0.72471 0.70282 0.91233 0.90945 0.87809 0.22290 0.21925 0.16075 1.17467 0.81383 0.80825 0.27153 0.73278 0.91948 0.77309 0.14215 0.03292 0.07621 1.17456 0.81419 0.79222 0.21237 0.89117 0.75973 0.82907 0.02299 0.15822 0.04302 1.17434 0.81408 0.71622 0.86043 0.85973 0.82310 0.96362 0.14185 0.18963 0.32231 1.17445 0.81417 0.75132 0.60862 0.94342 0.66504 0.96278 0.13842 0.06678 0.14321 1.17422 0.81439 0.72664 0.68468 0.88315 0.92132 0.91635 0.14732 0.20115 0.20012 1.17447 0.81425 0.75084 0.60510 0.76463 0.82650 0.97532 0.01754 0.10266 0.18850 1.17449 0.81420 0.75461 0.60213 0.90640 0.87180 0.78054 0.08908 0.13990 0.10102 1.17422 0.81437 0.72777 0.67609 0.86740 0.91144 0.93947 0.12482 0.18343 0.23190 1.17422 0.81438 0.72684 0.68045 0.89178 0.91650 0.91300 0.15156 0.19708 0.18814 0.51730 0.27071 0.51149 0.27792 0.51110 0.26772 0.50623 0.19801 0.51095 0.27863 0.51227 0.24896 0.50970 0.28117 0.51128 0.27206 0.51104 0.27417 0.50992 0.28208 0.47954 0.19908 0.50264 0.18229 0.49906 0.19798 0.51076 0.26026 0.51584 0.25897 0.50716 0.22923 0.50771 0.25259 0.50694 0.28162 0.51249 0.26297 0.51222 0.25507 0.50868 0.23558 0.51380 0.25505 0.50806 0.25486 0.50814 0.25826 0.50619 0.28184 0.50846 0.25565 0.50750 0.25742 0.50579 0.27732 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 50 51 S S P O O O O O N 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 H 0.089287 -0.285136 0.612313 -0.252832 -0.256625 -0.254611 -0.449840 -0.457764 -0.360579 -0.005222 -0.428341 -0.165625 -0.722264 -0.718871 0.255090 0.302482 -0.865305 -0.268212 -0.669352 -0.219821 -0.234175 -0.650928 -0.653950 0.211987 0.210584 0.221174 0.295758 0.210424 0.238768 0.209132 0.216665 0.214790 0.208005 0.321385 0.315067 0.302955 0.228980 0.225188 0.263610 0.239702 0.211443 0.224537 0.232709 0.255744 0.231153 0.237081 0.233606 0.211971 0.235891 0.235083 0.216889 0.00000 6.05037486e-01 -7.76050812e-01 -8.95290447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5379 -1.9725 -2.2756 3.3814 -140.1388 -154.0689 -176.0753 8.7628 2.8936 -6.0649 16.6222 2.6921 -19.3143 8.7628 2.8936 -6.0649 28.8940 -2.5876 -198.7722 -27.5928 14.4564 -57.9230 -16.0802 -25.7847 -60.9495 41.4368 -8849.9036 -2730.0721 -2378.8916 652.3874 -95.5693 620.4198 -19.0898 -90.7314 -74.9543 -2072.9221 -2049.0162 -860.6826 -19.5588 -61.3618 254.5721 0 -2117.0875744 9.911E-9 2.705E-5 12.3581991,2.0014903,-14.3596894,6.5148992,2.1513562,-4.5091406 C01 [X(C14H28N1O5P1S2)] 0.6050375 -0.7760508 -0.8952904 @ 0.000006717 -0.000014075 -0.000036495 0.000002596 -0.000000630 0.000029339 0.000003032 -0.000081304 -0.000020790 0.000004500 -0.000104811 0.000074331 -0.000018153 0.000033807 0.000034743 -0.000006619 -0.000008899 -0.000051709 -0.000040579 -0.000009220 0.000018040 -0.000024762 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-0.000018534 0.000002952 -0.000006046 0.000021707 0.000006380 0.000012214 -0.000000195 -0.000002634 -0.000009255 -0.000006278 -0.000009690 -0.000002754 0.000007689 -0.000002453 -0.000002385 0.000008912 -0.000007558 -0.000011603 0.000003858 0.000009718 -0.000022921 -0.000005787 -0.000018468 0.000002197 0.000006677 0.000014687 -0.000003916 -0.000020590 0.000010273 -0.000027602 0.000015749 0.000011935 -0.000007833 0.000010154 -0.000002223 -0.000004364 -0.000001601 0.000006218 -0.000000298 0.000005012 0.000001884 -0.000003910 0.000016741 0.000013486 -0.000003868 -0.000000528 0.000002931 -0.000024224 0.000002596 0.000031719 -0.000024305 357.2572609999998 AuxInfo=1/0/N:19,13,14,18,11,17,10,12,16,15,9,6,5,4,1;22,23,20,21,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,13.1,15.1;8.1/rA:51S1S1POO1O1OONCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s10;s9s11;s10;s10;s4s5s12;s6s9;s1s16;s4;s18;s7;s8;s20;s21;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s9;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000209296 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C14H28NO5PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.2572609999998 0 1 AuxInfo=1/0/N:19,13,14,18,11,17,10,12,16,15,9,6,5,4,1;22,23,20,21,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,13.1,15.1;8.1/rA:51S1S1POO1O1OONCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s10;s9s11;s10;s10;s4s5s12;s6s9;s1s16;s4;s18;s7;s8;s20;s21;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s9;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11193.inp" -scrdir="/scratch/" chk=000209296-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 000209296 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 32 32 31 16 16 16 16 16 14 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 1 31.9720718 31.9720718 30.9737634 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 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 1.0078250 0 0 1 0 0 0 0 0 2 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 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 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| 0.000490 0.000102 0.061816 0.024003 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.238727e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2681.8740116175 310 700 310 103 103 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 51 51 51 1.00e+00 60 F C14H28NO5PS2 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 0 0 357.2572609999998 AuxInfo=1/0/N:19,13,14,18,11,17,10,12,16,15,9,6,5,4,1;22,23,20,21,7,8,3,2/E:(2,3);(1,2)(3,4)(5,6)/CRV:9.3,10.3,12.1,13.1,15.1;8.1/rA:51S1S1POO1O1OONCCCCCC3C3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s3;s3;;;s10;s9s11;s10;s10;s4s5s12;s6s9;s1s16;s4;s18;s7;s8;s20;s21;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;s9;s17;s17;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2959152 0.1148830 0.1096007 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= 21321 NPrTT= 102942 LenC2= 17668 LenP2D= 50648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 2.12D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 294 294 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2116.38004348235 -2115.65670776931 0.723335713042 -2116.60898379056 -0.952276021248 -2116.85990876192 -0.250924971358 -2117.01418159140 -0.154272829483 -2117.08132090938 -0.067139317984 -2117.08437312904 -0.003052219652 -2117.08709152108 -0.002718392047 -2117.08742910380 -0.000337582721 -2117.08744595894 -0.000016855140 -2117.08744931649 -0.000003357552 -2117.08750956890 -0.000060252410 -2117.08750987596 -0.000000307056 -2117.08750907029 0.000000805670 -2117.08751229781 -0.000003227525 -2117.08751241874 -0.000000120926 -2117.08751242205 -0.000000003309 -2117.08751242242 -0.000000000370 -2117.08751242247 -0.000000000046 -2117.08751242252 -0.000000000052 -2117.08751242 20 2.109051868777e+03 -1.035537500837e+04 3.447361615553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 402653184 MDV= 402455047 LenX= 402455047 LenY= 402358506 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 5.36D+02 8.44D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 3.67D+02 3.54D+00. 153 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 1.87D+00 1.90D-01. 153 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 6.06D-04 1.82D-03. 83 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 4.92D-08 1.93D-05. 8 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 3.27D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.11D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 706 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.226 -8.074 224.236 1.102 -6.720 231.879 389.950 -36.497 398.761 6.122 -9.377 541.499 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9929.300S 2017-11-12T13:20:01.000+01:00 -88.11593 -88.07873 -76.50395 -18.81006 -18.80741 -18.80610 -18.76464 -18.73439 -14.02737 -10.03007 -10.00561 -9.96688 -9.95782 -9.95766 -9.95072 -9.94781 -9.90483 -9.90136 -9.89998 -9.89355 -9.89091 -9.88121 -9.87787 -7.71563 -7.67918 -6.47447 -5.73901 -5.73496 -5.72443 -5.70522 -5.69213 -5.69174 -4.69105 -4.69061 -4.68984 -1.01113 -0.96924 -0.94758 -0.93780 -0.93356 -0.84916 -0.74922 -0.73460 -0.71265 -0.70507 -0.69114 -0.67887 -0.67268 -0.62264 -0.61198 -0.60595 -0.59135 -0.57106 -0.56583 -0.53658 -0.51722 -0.51356 -0.49483 -0.47522 -0.46514 -0.44686 -0.43782 -0.43599 -0.43046 -0.42288 -0.42062 -0.41606 -0.40392 -0.39635 -0.39131 -0.39038 -0.38504 -0.37857 -0.37229 -0.35797 -0.35592 -0.35396 -0.35108 -0.34604 -0.34325 -0.34065 -0.33599 -0.33445 -0.33109 -0.32698 -0.31894 -0.31558 -0.30798 -0.30711 -0.29392 -0.28875 -0.28800 -0.28375 -0.27989 -0.26490 -0.25997 -0.25815 -0.24217 -0.23726 -0.23057 -0.22646 -0.21533 -0.20197 -0.11432 -0.06520 -0.04914 -0.04308 -0.03335 -0.00428 0.03045 0.04929 0.06487 0.07062 0.08133 0.08485 0.09132 0.09567 0.10113 0.10570 0.10814 0.11192 0.11431 0.12096 0.12410 0.12944 0.13430 0.13812 0.14294 0.14515 0.15152 0.15340 0.15631 0.15987 0.16292 0.16375 0.16677 0.16704 0.17103 0.17848 0.18073 0.18459 0.18561 0.18734 0.18912 0.19450 0.19921 0.20218 0.20696 0.21225 0.21908 0.23341 0.24377 0.24618 0.25178 0.25413 0.25682 0.26144 0.26271 0.26581 0.26894 0.27472 0.27788 0.28436 0.29021 0.29474 0.29793 0.30156 0.30354 0.31511 0.31781 0.32327 0.32694 0.33319 0.33744 0.34782 0.34934 0.35174 0.35975 0.36992 0.37913 0.38935 0.39750 0.40680 0.42307 0.43181 0.43609 0.43854 0.44950 0.46026 0.46604 0.47449 0.48447 0.48687 0.49231 0.50574 0.51075 0.52651 0.54116 0.54737 0.56173 0.56860 0.57712 0.59572 0.60552 0.61619 0.61915 0.62356 0.65958 0.66777 0.69425 0.70383 0.71137 0.73623 0.75641 0.76410 0.77560 0.78804 0.80852 0.81437 0.82339 0.83594 0.84837 0.85159 0.86580 0.87358 0.88661 0.89327 0.89785 0.91357 0.92495 0.93866 0.95005 0.95459 0.95930 0.96352 0.97537 0.97671 1.00534 1.02494 1.03735 1.04001 1.05182 1.05611 1.05912 1.06481 1.07107 1.08385 1.08648 1.08825 1.09232 1.09925 1.11233 1.11481 1.12956 1.13866 1.14028 1.14842 1.15603 1.17972 1.21076 1.21963 1.24209 1.25097 1.25315 1.26368 1.28533 1.31140 1.34416 1.39350 1.53597 1.54036 1.62786 1.66222 1.73466 1.79684 4.58198 4.69276 4.74312 5.11086 5.13045 5.15259 5.16894 5.18027 5.20847 6.25010 7.31989 7.37873 22.39560 22.43183 22.47019 22.47428 22.49413 22.52157 22.58920 22.60945 22.61371 22.61799 22.62633 22.64571 22.65993 22.67925 31.49660 41.42023 41.48174 41.51134 41.54231 41.57968 166.61337 191.52933 191.60452 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 50 51 S S P O O O O O N 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 H 0.089510 -0.285135 0.612285 -0.252847 -0.256384 -0.254651 -0.449834 -0.457806 -0.360784 -0.005577 -0.428256 -0.165167 -0.722152 -0.718888 0.254437 0.302652 -0.865247 -0.267991 -0.669415 -0.219881 -0.234163 -0.650911 -0.654135 0.212103 0.210579 0.221157 0.295655 0.210417 0.238764 0.209125 0.216694 0.214791 0.208038 0.321406 0.315028 0.302914 0.228965 0.225147 0.263652 0.239705 0.211438 0.224540 0.232723 0.255758 0.231135 0.237071 0.233598 0.211955 0.235937 0.235123 0.216923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S P O O O O O N C C C C C C C C C C C C C C 0.089510 -0.285135 0.612285 -0.252847 -0.256384 -0.254651 -0.449834 -0.457806 -0.039378 0.206526 0.003481 0.130488 -0.063847 -0.079365 0.254437 0.302652 -0.247304 0.186120 0.045380 0.237382 0.252729 0.031714 0.033848 0.00000 -6.98941156e-01 7.25475168e-01 -8.68366949e-01 2.70226440e+02 -8.07429600e+00 2.24235874e+02 1.10190588e+00 -6.71959715e+00 2.31879110e+02 -12.7420 -5.9255 -5.2162 0.0009 0.0010 0.0013 6.2315 19.2051 23.0743 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1847 18.6891 22.0115 28.2347 39.1253 41.1603 47.5839 51.8765 55.5927 64.9017 70.1429 74.4048 88.1671 92.2965 109.1490 115.0553 123.1696 142.9262 162.1355 170.2221 174.8446 200.6947 207.8950 215.3815 224.6390 229.5342 235.3277 249.6828 251.2222 265.4661 284.9744 299.4633 308.7886 321.7655 332.6309 363.2063 387.9934 393.3791 400.6966 427.0611 443.7185 469.8872 512.0558 535.1901 548.1411 624.6328 663.5864 674.4129 683.3260 719.8523 725.8438 745.4613 775.0752 783.8773 812.7973 814.5745 814.8534 842.3542 844.3966 867.5597 882.8314 912.0826 919.5438 935.8839 956.2400 981.5429 999.9753 1002.7930 1018.7849 1052.1833 1081.1423 1092.8661 1095.8232 1104.3613 1117.9865 1133.7088 1137.1033 1140.1991 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