Gaussian 09 GINC-KIMIK2026 CBGUSER 000092453 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.14619999999985 0 1 AuxInfo=1/0/N:20,19,13,14,9,18,17,11,12,16,10,8,15,7,3,6,5,4,1,2/E:(3,4)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1/rA:44OOO1OOO1CC3CC3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s7;s8;s1;s2;s11;s12;s4s6s10;s5s10;s4;s5;s17;s18;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16829.inp" -scrdir="/scratch/" chk=000092453.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 7 11 7 12 8 15 17 16 18 15 8 9 10 21 22 23 15 16 13 24 25 14 26 27 28 29 30 31 32 33 34 19 35 36 20 37 38 39 40 41 42 43 44 1.4331 1.4229 1.4267 1.4206 1.231 1.3599 1.4313 1.3696 1.4179 1.2223 1.543 1.5353 1.4904 1.0953 1.0963 1.0955 1.483 1.3392 1.5139 1.0953 1.0927 1.5139 1.0947 1.0939 1.095 1.0951 1.0936 1.0937 1.095 1.095 1.0832 1.5139 1.0955 1.0957 1.5138 1.097 1.0974 1.095 1.095 1.0935 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 7 15 16 1 1 1 2 2 8 3 3 7 7 7 7 21 21 22 8 8 15 1 1 1 13 13 24 2 2 2 14 14 26 11 11 11 28 28 29 12 12 12 31 31 32 4 4 6 5 5 10 4 4 4 19 19 35 5 5 5 20 20 37 17 17 17 39 39 40 18 18 18 42 42 43 1 2 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 11 12 17 18 2 8 9 8 9 9 7 10 10 21 22 23 22 23 23 15 16 16 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 6 10 10 10 34 34 19 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 114.8929 115.6904 115.6414 111.1772 113.9731 108.9233 106.4168 109.25 111.5612 106.4032 122.4804 119.0375 118.4211 111.385 111.2503 111.3414 108.5614 107.9044 106.1867 123.7479 117.6214 118.5353 109.0143 109.7311 112.0646 109.2573 108.4097 108.3178 109.0063 110.3072 110.4584 109.6722 108.4033 108.964 110.5856 110.6026 110.9819 106.9271 108.828 108.8018 110.9919 110.6607 110.5141 108.9008 108.7611 106.8974 126.3406 109.0426 124.6152 124.307 113.4634 122.2041 109.0108 109.4964 109.4257 109.8144 109.7276 109.3517 109.0176 110.134 110.4594 109.407 108.7836 109.0148 110.5332 110.6209 110.9704 106.8645 108.8409 108.8976 110.6058 110.6356 110.9749 106.8863 108.8085 108.814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 7 7 7 17 17 15 15 15 18 18 16 16 16 1 1 2 2 9 9 1 1 1 2 2 2 8 8 8 3 3 7 7 8 8 16 16 8 8 15 15 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 38 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 11 11 11 7 7 7 12 12 12 15 15 17 17 17 16 16 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 8 9 13 24 25 1 8 9 14 26 27 6 10 19 35 36 10 34 20 37 38 3 10 3 10 3 10 21 22 23 21 22 23 21 22 23 15 16 15 16 4 6 4 6 5 34 5 34 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -62.2691 59.9986 174.3434 179.9981 60.3809 -59.9943 -57.9054 -179.9935 62.6442 -179.9984 59.53 -60.9934 -0.0047 -179.5726 -179.9947 59.8516 -59.9896 -149.9974 31.811 179.9974 59.9512 -60.5237 27.2251 -155.6452 152.3024 -30.5679 -87.1286 90.0011 172.3668 -66.3625 51.8712 47.4861 168.7568 -73.0094 -71.5827 49.688 167.9217 -126.376 57.2327 56.3933 -119.9979 33.2214 -146.3556 -150.4183 30.0047 -179.9992 -1.9598 3.4161 -178.5445 59.8586 -58.4005 -179.2601 179.769 61.51 -59.3496 -62.3812 179.3598 58.5001 179.0686 58.0381 -60.1756 -60.0703 178.8993 60.6855 58.7895 -62.241 179.5453 -59.3123 58.8477 179.8329 60.6451 178.8051 -60.2097 -179.1308 -60.9708 60.0145 -59.0958 59.146 -179.9614 61.3982 179.64 -59.4674 -179.6097 -61.3679 59.5247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12668 LenP2D= 39366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.09D-03 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00303 0.00312 0.00478 0.00581 0.00584 0.00608 0.00795 0.01033 0.01145 0.01334 0.01408 0.01485 0.01640 0.01749 0.02358 0.02784 0.02950 0.03482 0.04188 0.05484 0.05501 0.05521 0.05539 0.05559 0.05608 0.05638 0.05683 0.05705 0.05719 0.05732 0.05779 0.05783 0.05797 0.05811 0.05818 0.05824 0.05843 0.06022 0.07298 0.08395 0.10531 0.10797 0.11257 0.11338 0.11351 0.13552 0.13566 0.13600 0.13625 0.15351 0.15801 0.15916 0.15989 0.15998 0.16000 0.16002 0.16004 0.16005 0.16008 0.16015 0.16023 0.16030 0.16087 0.16279 0.16348 0.18256 0.20531 0.21044 0.21574 0.22013 0.22029 0.22592 0.22928 0.24278 0.24856 0.25186 0.25629 0.25755 0.26518 0.27649 0.28076 0.29442 0.30469 0.30948 0.30975 0.31024 0.31574 0.32564 0.33843 0.33922 0.34013 0.34109 0.34162 0.34186 0.34220 0.34229 0.34233 0.34242 0.34247 0.34249 0.34250 0.34254 0.34263 0.34313 0.34370 0.34399 0.34412 0.34427 0.34481 0.34614 0.34616 0.35146 0.35731 0.38426 0.40632 0.41297 0.41990 0.42776 0.44380 0.51136 0.51621 0.59714 0.77670 0.90651 0.93508 RFO step: Lambda=-6.51329571D-08. 1 2 3 0.00174713 0.00000141 0.00000000 0.00000095 0.00000005 0.00000005 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 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 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 2.76790 2.80832 2.75487 2.79624 2.40178 2.64821 2.82099 2.58803 2.82528 2.36244 2.95891 2.90185 2.80796 2.08542 2.08012 2.08352 2.84303 2.60060 2.88702 2.09109 2.09533 2.88801 2.09341 2.09456 2.08603 2.08683 2.08965 2.08938 2.08581 2.08684 2.08018 2.88344 2.08746 2.08886 2.87922 2.09140 2.09295 2.08657 2.08535 2.08916 2.08398 2.08430 2.08816 2.01602 2.02022 2.01438 2.03101 1.93542 1.94264 1.82775 1.85565 1.98676 1.91753 2.03945 2.11805 2.12533 1.92933 1.89553 1.91948 1.90710 1.91383 1.89816 2.20770 2.01591 2.05946 1.86261 1.91370 1.89862 1.95620 1.93774 1.89414 1.87605 1.90241 1.90364 1.94833 1.93201 1.90067 1.92911 1.93481 1.92379 1.88888 1.89206 1.89406 1.92072 1.92623 1.93254 1.89641 1.89088 1.89621 2.14979 1.92566 2.20146 2.13215 2.06800 2.08297 1.86409 1.89316 1.88911 1.96556 1.96426 1.88517 1.86702 1.88739 1.89323 1.95126 1.95426 1.90825 1.93704 1.93532 1.91855 1.88993 1.89039 1.89133 1.92966 1.93399 1.91821 1.89269 1.89441 1.89395 -1.17312 0.88891 2.95992 2.90127 0.77889 -1.29003 -1.16282 3.00623 0.89272 2.89907 0.78462 -1.28857 0.04003 3.06801 3.13440 1.01155 -1.02973 -3.06287 0.09145 -3.07603 1.10286 -0.96494 1.12911 -2.04114 -3.04458 0.06836 -0.88723 2.22570 2.97532 -1.21578 0.85953 0.85867 2.95076 -1.25712 -1.21994 0.87215 2.94746 -3.02706 0.13113 0.14447 -2.98053 1.40366 -1.85569 -1.75490 1.26894 -3.10658 0.02218 0.05012 -3.10430 1.00433 -1.09012 3.09562 3.09956 1.00511 -1.09234 -1.06215 3.12659 1.02914 3.06824 0.97535 -1.12492 -1.12957 3.06073 0.96046 0.99080 -1.10209 3.08083 -1.06134 1.04001 3.13097 1.01507 3.11642 -1.07581 -3.13204 -1.03069 1.06026 -1.03367 1.06539 -3.12464 1.02942 3.12847 -1.06156 -3.10555 -1.00650 1.08666 0.00002 0.00002 0.00004 0.00003 0.00001 -0.00003 0.00004 0.00000 0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00016 0.00001 -0.00012 0.00011 -0.00016 -0.00008 -0.00006 -0.00004 0.00002 -0.00001 0.00000 -0.00019 0.00000 -0.00001 0.00000 0.00012 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00003 0.00010 -0.00014 0.00009 0.00002 -0.00004 -0.00001 0.00009 -0.00001 0.00000 0.00001 0.00003 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0.00015 -0.00060 -0.00052 -0.00052 -0.00063 -0.00055 -0.00055 -0.00062 -0.00054 -0.00054 0.00013 0.00014 0.00017 0.00023 0.00024 0.00027 0.00015 0.00017 0.00019 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 0.00011 0.00009 0.00000 -0.00001 0.00012 0.00001 0.00009 0.00005 -0.00008 -0.00010 0.00006 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00007 -0.00010 0.00009 -0.00010 -0.00007 0.00000 0.00003 0.00005 -0.00010 0.00007 0.00003 0.00002 0.00006 -0.00009 -0.00001 0.00003 -0.00001 0.00009 -0.00001 -0.00008 -0.00009 -0.00004 0.00006 0.00004 0.00005 -0.00002 -0.00007 -0.00002 0.00001 0.00007 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00008 -0.00007 -0.00001 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00007 0.00002 0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00006 0.00002 -0.00001 -0.00004 0.00000 -0.00005 0.00005 0.00001 0.00002 0.00006 0.00004 -0.00006 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00037 0.00037 0.00033 0.00130 0.00133 0.00134 0.00012 0.00019 0.00012 0.00031 0.00028 0.00028 -0.00025 -0.00036 -0.00038 -0.00044 -0.00039 -0.00006 -0.00023 -0.00091 -0.00095 -0.00095 0.00043 0.00049 0.00049 0.00054 0.00055 0.00060 -0.00042 -0.00038 -0.00041 -0.00051 -0.00046 -0.00050 -0.00056 -0.00052 -0.00055 -0.00070 -0.00061 -0.00075 -0.00066 0.00080 0.00069 0.00071 0.00061 -0.00018 0.00000 -0.00010 0.00008 0.00036 0.00034 0.00037 0.00027 0.00026 0.00029 0.00031 0.00029 0.00032 0.00000 -0.00004 0.00007 -0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00010 -0.00004 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00007 0.00004 -0.00017 -0.00014 -0.00018 -0.00016 -0.00014 -0.00017 -0.00008 -0.00006 -0.00009 0.00006 -0.00011 0.00012 -0.00003 0.00011 -0.00017 0.00004 -0.00005 0.00004 0.00007 -0.00008 -0.00010 -0.00013 -0.00001 0.00001 0.00000 0.00014 0.00000 0.00000 0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00008 0.00003 -0.00004 0.00001 -0.00005 -0.00002 -0.00005 -0.00004 0.00002 0.00014 -0.00010 0.00006 0.00004 0.00005 0.00000 -0.00007 0.00002 -0.00001 0.00001 0.00010 0.00012 -0.00022 -0.00002 -0.00004 0.00017 -0.00005 -0.00001 -0.00003 -0.00012 -0.00002 0.00006 0.00008 -0.00002 0.00002 0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00010 -0.00013 0.00007 -0.00002 0.00003 -0.00004 0.00004 0.00012 -0.00018 -0.00002 0.00003 -0.00001 0.00006 0.00005 -0.00008 0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00007 0.00004 0.00000 0.00004 0.00003 0.00006 -0.00007 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00020 0.00011 0.00024 0.00212 0.00222 0.00218 0.00041 0.00049 0.00033 0.00039 0.00038 0.00033 -0.00042 -0.00059 -0.00028 -0.00035 -0.00030 0.00057 0.00052 -0.00108 -0.00112 -0.00114 0.00036 0.00047 0.00027 0.00038 0.00035 0.00046 -0.00048 -0.00042 -0.00045 -0.00039 -0.00034 -0.00036 -0.00045 -0.00040 -0.00043 -0.00057 -0.00078 -0.00068 -0.00089 0.00136 0.00120 0.00158 0.00142 0.00017 0.00022 -0.00003 0.00002 0.00063 0.00059 0.00065 0.00054 0.00050 0.00056 0.00045 0.00041 0.00047 -0.00061 -0.00056 -0.00046 -0.00066 -0.00061 -0.00051 -0.00060 -0.00055 -0.00045 0.00009 0.00017 0.00016 0.00020 0.00027 0.00026 0.00016 0.00024 0.00023 -0.00014 -0.00011 -0.00014 -0.00012 -0.00009 -0.00012 -0.00004 -0.00001 -0.00004 2.76796 2.80821 2.75499 2.79621 2.40189 2.64804 2.82104 2.58798 2.82532 2.36250 2.95883 2.90175 2.80782 2.08542 2.08013 2.08352 2.84317 2.60060 2.88702 2.09112 2.09531 2.88803 2.09340 2.09456 2.08603 2.08684 2.08966 2.08938 2.08582 2.08684 2.08018 2.88342 2.08745 2.08887 2.87920 2.09138 2.09295 2.08656 2.08535 2.08917 2.08398 2.08431 2.08816 2.01609 2.02025 2.01434 2.03102 1.93537 1.94263 1.82770 1.85561 1.98678 1.91767 2.03934 2.11811 2.12536 1.92939 1.89552 1.91940 1.90712 1.91382 1.89817 2.20780 2.01604 2.05924 1.86259 1.91366 1.89879 1.95615 1.93772 1.89411 1.87593 1.90239 1.90370 1.94842 1.93199 1.90069 1.92916 1.93482 1.92377 1.88888 1.89206 1.89402 1.92081 1.92610 1.93261 1.89638 1.89092 1.89617 2.14983 1.92578 2.20128 2.13214 2.06802 2.08296 1.86415 1.89321 1.88903 1.96557 1.96425 1.88514 1.86699 1.88740 1.89316 1.95130 1.95426 1.90829 1.93707 1.93538 1.91847 1.88994 1.89035 1.89134 1.92968 1.93400 1.91822 1.89270 1.89439 1.89392 -1.17292 0.88902 2.96015 2.90339 0.78111 -1.28784 -1.16241 3.00671 0.89305 2.89947 0.78500 -1.28824 0.03961 3.06742 3.13413 1.01120 -1.03003 -3.06230 0.09197 -3.07711 1.10174 -0.96607 1.12947 -2.04067 -3.04431 0.06874 -0.88689 2.22616 2.97484 -1.21620 0.85908 0.85828 2.95042 -1.25748 -1.22040 0.87175 2.94703 -3.02763 0.13034 0.14378 -2.98142 1.40502 -1.85449 -1.75332 1.27036 -3.10641 0.02240 0.05009 -3.10428 1.00496 -1.08953 3.09627 3.10010 1.00561 -1.09178 -1.06169 3.12700 1.02961 3.06763 0.97480 -1.12538 -1.13023 3.06011 0.95994 0.99020 -1.10263 3.08038 -1.06125 1.04018 3.13113 1.01527 3.11669 -1.07554 -3.13188 -1.03046 1.06050 -1.03381 1.06528 -3.12478 1.02930 3.12838 -1.06168 -3.10559 -1.00651 1.08662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.008778 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.449855e-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 1 1 2 2 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 17 17 17 18 18 18 19 19 19 20 20 20 7 11 7 12 8 15 17 16 18 15 8 9 10 21 22 23 15 16 13 24 25 14 26 27 28 29 30 31 32 33 34 19 35 36 20 37 38 39 40 41 42 43 44 1.4647 1.4861 1.4578 1.4797 1.271 1.4014 1.4928 1.3695 1.4951 1.2501 1.5658 1.5356 1.4859 1.1036 1.1008 1.1026 1.5045 1.3762 1.5277 1.1066 1.1088 1.5283 1.1078 1.1084 1.1039 1.1043 1.1058 1.1057 1.1038 1.1043 1.1008 1.5258 1.1046 1.1054 1.5236 1.1067 1.1075 1.1042 1.1035 1.1055 1.1028 1.103 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 15 16 1 1 1 2 2 8 3 3 7 7 7 7 21 21 22 8 8 15 1 1 1 13 13 24 2 2 2 14 14 26 11 11 11 28 28 29 12 12 12 31 31 32 4 4 6 5 5 10 4 4 4 19 19 35 5 5 5 20 20 37 17 17 17 39 39 40 18 18 18 42 42 43 1 2 4 5 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 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 11 12 17 18 2 8 9 8 9 9 7 10 10 21 22 23 22 23 23 15 16 16 13 24 25 24 25 25 14 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 6 10 10 10 34 34 19 35 36 35 36 36 20 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 115.5092 115.7499 115.4154 116.3685 110.8914 111.3053 104.7223 106.3208 113.8332 109.8664 116.8517 121.3553 121.7722 110.5427 108.6056 109.9779 109.2691 109.6542 108.7564 126.492 115.5032 117.9983 106.7199 109.6468 108.7831 112.0819 111.0241 108.5262 107.4898 109.0001 109.0706 111.6313 110.6962 108.9006 110.5301 110.8566 110.2252 108.2249 108.407 108.5214 110.0489 110.3651 110.7265 108.656 108.3396 108.6451 123.1737 110.3323 126.1342 122.1634 118.4875 119.3451 106.8046 108.4702 108.2382 112.6182 112.544 108.0121 106.9721 108.1398 108.4741 111.7987 111.9709 109.3348 110.9843 110.8856 109.9246 108.2848 108.3113 108.3655 110.5611 110.8097 109.9054 108.4433 108.5415 108.5154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 11 11 11 7 7 7 12 12 12 7 7 7 17 17 15 15 15 18 18 16 16 16 1 1 2 2 9 9 1 1 1 2 2 2 8 8 8 3 3 7 7 8 8 16 16 8 8 15 15 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 4 4 4 35 35 35 36 36 36 5 5 5 37 37 37 38 38 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 11 11 11 7 7 7 12 12 12 15 15 17 17 17 16 16 18 18 18 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 8 9 13 24 25 1 8 9 14 26 27 6 10 19 35 36 10 34 20 37 38 3 10 3 10 3 10 21 22 23 21 22 23 21 22 23 15 16 15 16 4 6 4 6 5 34 5 34 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -67.2145 50.9307 169.5908 166.2303 44.6271 -73.913 -66.6248 172.2441 51.1492 166.1047 44.9554 -73.8296 2.2933 175.7842 179.5881 57.9576 -58.9994 -175.4895 5.2398 -176.2435 63.1891 -55.2868 64.6932 -116.9485 -174.4415 3.9168 -50.8348 127.5234 170.4731 -69.659 49.2475 49.198 169.0658 -72.0276 -69.8976 49.9703 168.8768 -173.438 7.513 8.2773 -170.7718 80.4239 -106.3231 -100.5482 72.7048 -177.994 1.2707 2.8719 -177.8634 57.5441 -62.4593 177.366 177.5917 57.5883 -62.5864 -60.8565 179.1402 58.9654 175.7971 55.8837 -64.453 -64.7198 175.3668 55.0302 56.7685 -63.1449 176.5185 -60.8103 59.5882 179.3913 58.1592 178.5577 -61.6392 -179.4529 -59.0545 60.7487 -59.2249 61.0422 -179.0287 58.9812 179.2483 -60.8226 -177.9351 -57.668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.14619999999985 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5.515301 4.235699 5.602821 5.557912 7.080841 4.794844 4.659919 5.362199 5.325859 4.736743 3.723107 5.559967 1.525849 6.826953 0.000000 8.377379 7.393755 6.343821 5.510358 2.426218 5.099583 7.485500 6.110150 8.383869 4.828718 8.020240 8.755544 9.415125 8.886670 5.010369 3.700072 6.135085 1.523615 6.990521 0.000000 3.351042 2.711983 3.307601 5.295417 5.854509 4.616267 2.182930 2.866547 1.103558 3.794601 4.637455 3.138493 5.761160 4.475598 4.373477 4.711682 6.330881 6.903715 7.385842 8.138811 0.000000 2.677851 3.424643 2.506728 5.682648 6.169377 5.640038 2.155990 2.670525 1.100752 4.060516 4.000324 4.024161 4.950672 5.501562 5.022627 4.842162 6.927844 7.100163 7.727312 8.482097 1.797564 0.000000 2.526477 2.873327 3.877676 5.698196 7.012001 5.626465 2.174986 3.494541 1.102551 4.692492 3.995571 2.783950 4.713884 4.304915 5.170797 5.793006 6.666314 8.160409 7.431202 9.404205 1.803313 1.791020 0.000000 2.130434 2.628096 3.886166 2.617181 5.347895 4.363502 2.658460 3.053161 4.110491 3.367538 1.106555 3.413221 2.197618 3.918501 3.311492 4.508960 3.529509 6.690499 3.606406 7.583108 4.808748 4.567826 4.378360 0.000000 2.121098 3.612078 2.935965 3.617783 5.223959 5.249918 2.863668 2.710988 4.098880 3.403690 1.108799 4.628086 2.186069 5.475745 4.048377 4.186785 4.861563 6.314033 4.929387 7.411082 4.934549 4.103203 4.549730 1.798220 0.000000 2.605991 2.117560 5.047368 4.596578 7.111581 4.953957 2.644602 4.127942 3.074953 4.798622 3.395707 1.107784 3.892692 2.193393 4.553370 6.158519 5.085222 8.512031 5.631074 9.476215 3.563674 4.011598 2.607122 3.230118 4.377494 0.000000 3.605572 2.118918 5.115652 4.939684 6.833830 4.412378 2.860408 4.159209 2.769111 4.672460 4.629852 1.108393 5.464852 2.182075 4.401907 5.945504 5.421532 8.173154 6.367417 9.124720 2.652443 3.862206 2.485905 4.396814 5.402594 1.803107 0.000000 2.646151 4.850307 4.794048 5.666144 7.730313 7.266343 4.088400 4.703962 4.827541 5.708301 2.176106 5.201703 1.103882 6.134927 6.186158 6.632260 6.605998 8.831599 6.386502 9.949170 5.892777 4.787402 4.716200 3.109855 2.538937 4.425558 5.927480 0.000000 2.692139 4.206755 5.449425 5.086222 7.819154 6.672519 3.986133 4.932826 4.886672 5.701953 2.180553 4.205563 1.104305 4.833235 5.744345 6.849957 5.694281 9.107126 5.412305 10.076299 5.837015 5.236038 4.607933 2.538328 3.106180 3.348924 5.080705 1.789004 0.000000 3.393682 4.985294 5.393652 4.905934 7.389199 6.893959 4.630816 5.046472 5.769680 5.625706 2.173675 5.422527 1.105795 5.956400 5.790082 6.530715 5.607190 8.547254 5.051010 9.450938 6.718751 5.926338 5.781288 2.561001 2.523206 4.785117 6.368110 1.792268 1.793901 0.000000 4.983868 3.395048 6.961615 5.098368 7.828823 4.891420 4.625500 5.815749 5.079063 5.917103 5.437307 2.171780 5.966750 1.105653 5.051025 7.238452 4.883424 9.289078 5.564032 9.941243 5.087064 6.154877 4.733930 4.821511 6.383777 2.566722 2.501811 6.719742 5.298181 6.609075 0.000000 4.841207 2.642005 6.108607 3.861068 6.260301 3.175578 4.079370 4.874170 4.744142 4.615030 5.194707 2.174383 6.123036 1.103761 3.565106 5.833147 3.670292 7.699118 4.741184 8.266540 4.547278 5.801818 4.798655 4.430824 5.923283 3.105028 2.546637 6.934275 5.745807 6.697935 1.794859 0.000000 4.211091 2.718241 6.142900 3.557780 6.689119 4.004394 4.000059 4.944706 4.963694 4.860952 4.220380 2.179373 4.833409 1.104308 3.879802 6.170669 3.293162 8.182896 3.822156 8.780347 5.163558 5.943970 4.870206 3.384845 5.106071 2.514966 3.101544 5.754745 4.326601 5.287192 1.791738 1.793643 0.000000 4.969257 4.715525 2.366247 4.233919 2.127307 4.200972 4.138884 2.583869 4.812500 2.142515 5.001205 6.167449 6.435962 6.935096 3.479537 1.100783 5.605683 2.587590 6.493909 4.061005 4.803806 4.635975 5.881439 5.023622 4.319708 6.646513 6.446932 6.682473 7.168239 6.791662 7.989690 6.685193 6.992084 0.000000 5.180255 3.461423 6.113468 2.119797 5.154990 2.690176 4.694625 4.886570 5.957269 4.103195 4.767450 3.875086 5.722408 3.010674 2.695705 5.098505 1.104636 6.602203 2.201112 6.883471 6.004512 6.800593 6.282355 3.697069 5.240491 4.488470 4.707144 6.729683 5.617911 5.871367 3.883781 2.690807 2.419367 6.119052 0.000000 6.143352 4.573843 6.337466 2.117357 4.219937 2.673581 5.564272 5.240499 6.892883 4.058639 5.544043 5.359874 6.630435 4.699786 2.700002 4.607966 1.105378 5.510861 2.200765 5.491640 6.875500 7.582703 7.437048 4.520067 5.683180 6.016165 6.119521 7.603771 6.775307 6.608675 5.617503 4.206693 4.184725 5.686385 1.788077 0.000000 7.443477 6.604907 4.958540 5.592267 2.119050 4.853402 6.414448 4.971563 6.994328 4.007555 7.429057 7.988778 8.899085 8.447462 4.704522 2.727601 6.580144 1.106721 7.627112 2.190566 6.662092 6.940280 8.076438 7.214265 6.804020 8.696745 8.162365 9.258801 9.573232 9.158689 9.485230 7.886350 8.554258 2.661803 7.141392 6.196705 0.000000 7.178428 6.774809 4.780234 5.284332 2.123982 5.331744 6.453258 4.919083 7.278159 4.012252 6.854402 8.240732 8.203868 8.713605 4.806018 2.676679 6.351144 1.107540 7.083389 2.193338 7.216025 7.135356 8.333695 6.697739 6.054866 8.783576 8.617929 8.543963 9.009108 8.282517 9.805343 8.312828 8.612186 2.502198 7.122212 6.065980 1.806414 0.000000 5.000964 4.457395 6.386648 2.684005 6.034546 4.668695 5.208540 5.387615 6.677332 4.913535 3.956476 4.917929 4.406642 4.404747 4.007495 5.837053 2.180385 7.389599 1.104164 7.733303 7.117091 7.315268 6.906271 2.935944 4.379313 4.986401 5.991092 5.493810 4.408278 4.116675 5.175276 4.665171 3.396540 6.681079 2.549031 3.115970 8.149492 7.558915 0.000000 5.982140 5.359797 6.587945 2.672071 5.247596 4.654209 5.994015 5.698349 7.514302 4.864771 4.852298 6.151432 5.524336 5.693201 4.001885 5.401587 2.178656 6.422576 1.103522 6.516973 7.857102 8.036497 7.962490 3.910972 4.886291 6.390992 7.149743 6.524094 5.803594 5.102896 6.577270 5.675809 4.815611 6.274027 3.114389 2.551985 7.325467 6.560996 1.789275 0.000000 6.593682 5.577515 7.652891 3.397253 6.364551 4.876477 6.546905 6.586276 7.982586 5.781100 5.652855 5.989591 6.196447 5.120472 4.583608 6.529038 2.167983 7.642179 1.105538 7.642740 8.238223 8.693700 8.268457 4.587563 5.993586 6.275872 6.973201 7.282345 6.157664 5.880806 5.804261 5.076048 4.173032 7.503026 2.555400 2.549047 8.446895 7.963546 1.791208 1.791300 0.000000 8.572364 7.293067 6.699153 5.503594 2.666459 4.700397 7.562600 6.306690 8.418665 4.942293 8.304798 8.565797 9.737333 8.574523 4.881448 3.982993 5.953525 2.172044 6.957918 1.102793 8.059471 8.632825 9.409851 7.772593 7.821805 9.380053 8.875530 10.334847 10.299922 9.829904 9.584593 7.846400 8.534229 4.511664 6.586318 5.196890 2.533725 3.106084 7.764993 6.621027 7.516089 0.000000 8.363537 7.465732 6.582319 5.215939 2.685426 5.208743 7.613025 6.281832 8.669683 4.963682 7.818741 8.819497 9.131239 8.856112 4.999395 3.962749 5.725128 2.175312 6.385872 1.102965 8.534120 8.803067 9.646343 7.320765 7.203126 9.480344 9.311689 9.723184 9.802710 9.045784 9.920269 8.292339 8.614224 4.429891 6.588753 5.064825 3.106439 2.532457 7.171338 5.794316 6.996275 1.789498 0.000000 9.302026 8.408982 7.078971 6.592468 3.399029 6.159546 8.415598 6.984948 9.237972 5.787499 8.960749 9.785637 10.342468 9.961795 6.079658 4.565211 7.230575 2.165383 8.043392 1.105009 8.972900 9.253625 10.286212 8.585579 8.285016 10.500230 10.115770 10.820229 11.049690 10.363884 11.014396 9.333473 9.875209 4.728425 7.987211 6.572176 2.536592 2.548843 8.787122 7.515694 8.682868 1.792262 1.792109 0.000000 0.3970966 0.2257196 0.1920177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 241 241 241 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12650 LenP2D= 39143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.62D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -997.403494851630 -997.563534840685 -0.160039989055 -997.677515037099 -0.113980196414 -996.911025297247 0.766489739852 -997.844458252250 -0.933432955003 -997.902361836464 -0.057903584214 -997.906445433394 -0.004083596930 -997.906799066183 -0.000353632789 -997.906820276693 -0.000021210509 -997.906825137048 -0.000004860356 -997.907074978880 -0.000249841832 -997.907075214264 -0.000000235384 -997.907075340800 -0.000000126536 -997.907075623954 -0.000000283154 -997.907075641921 -0.000000017968 -997.907075642796 -0.000000000874 -997.907075642938 -0.000000000142 -997.907075642954 -0.000000000016 -997.907075642936 0.000000000018 -997.907075643 19 9.946803053651e+02 -5.861997381750e+03 2.106008500962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.91675801e-02 -7.00274026e-02 9.14164534e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 8 8 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 -0.002984741 0.019568568 0.019585090 0.017255394 -0.014619850 -0.017506822 -0.008450542 0.033176491 -0.026677768 -0.012280104 0.007547089 -0.017895769 -0.017899404 -0.018217484 -0.010830581 0.023587231 -0.032946091 0.022416561 0.006543012 0.021630338 -0.002067043 0.016999559 -0.038606912 0.010866463 -0.000743511 0.008512048 0.003366999 -0.013934886 -0.010083123 0.010151556 -0.015853655 -0.017158482 -0.019202220 -0.014371107 -0.004154339 0.020413548 -0.003398352 0.007498825 0.004515773 0.005217250 -0.005967713 -0.003726943 -0.012981631 0.039581604 -0.004264607 0.016619467 0.008174724 -0.007504226 -0.008469596 -0.026699804 0.000830928 0.033206487 0.012408638 0.013324755 -0.003867136 0.006898131 -0.004248358 0.001117265 -0.007551140 -0.001539385 0.004655486 -0.003641086 0.000958742 0.000404742 0.002253868 -0.004641487 -0.005650634 -0.000636256 0.002060269 0.001112415 -0.010276275 0.002566066 0.008198696 -0.000811509 -0.004608589 -0.008377201 0.004547444 -0.002091385 -0.000347028 0.008426210 0.006753288 0.001071394 0.005067556 -0.003752652 -0.005305636 -0.000637738 0.004584346 -0.002016731 -0.004447781 -0.004814855 -0.004458218 -0.000149460 0.005015125 0.005585267 -0.000542263 0.003393247 -0.003051426 -0.005018970 -0.004086807 -0.004210055 0.014017506 -0.000795950 0.003418410 -0.001568652 0.007384218 0.007346614 -0.003440656 0.001441689 -0.003262387 0.003486154 0.006114322 -0.001157106 0.009570605 -0.004474456 -0.005822640 0.001919875 0.003146316 0.000853083 -0.000397173 -0.006519796 -0.000460852 -0.006584304 0.001021578 -0.000924316 -0.003857857 0.004288672 0.002653706 -0.000519974 -0.005720577 0.004433418 0.004249217 0.002770724 0.039581604 0.011552999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.939091207888 -997.939099967262 -0.000008759374 -997.939099756838 0.000000210424 -997.939099998497 -0.000000241660 -997.939100007496 -0.000000008999 -997.939100009646 -0.000000002150 -997.939100009726 -0.000000000080 -997.939100009752 -0.000000000026 -997.939100009771 -0.000000000019 -997.939100010 9 9.932228809458e+02 -5.813506775775e+03 2.083073960961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820357 -18.790763 -18.763062 -18.756503 -18.748314 -18.744907 -10.022422 -10.001009 -9.988489 -9.981442 -9.975402 -9.946863 -9.940031 -9.927222 -9.921756 -9.905859 -9.892169 -9.885066 -9.879629 -9.878858 -0.998857 -0.990214 -0.963792 -0.939330 -0.914573 -0.899403 -0.747069 -0.711412 -0.703682 -0.688731 -0.674362 -0.649819 -0.610749 -0.588330 -0.581388 -0.551255 -0.544978 -0.533111 -0.511650 -0.484391 -0.477216 -0.456429 -0.447581 -0.441211 -0.439866 -0.421643 -0.412945 -0.398286 -0.396882 -0.389250 -0.373228 -0.366777 -0.360521 -0.359393 -0.355937 -0.350427 -0.348367 -0.347424 -0.344554 -0.339677 -0.333953 -0.330805 -0.324775 -0.316557 -0.312210 -0.310098 -0.309393 -0.305367 -0.301153 -0.290115 -0.282865 -0.256177 -0.242599 -0.226868 -0.216866 -0.209725 -0.205765 -0.195783 -0.094927 -0.035252 0.006814 0.031716 0.066939 0.069532 0.075213 0.079348 0.084995 0.088432 0.093950 0.106008 0.110226 0.120410 0.123395 0.131675 0.136980 0.139006 0.143751 0.148108 0.151015 0.154787 0.157579 0.160031 0.164854 0.172046 0.173472 0.175095 0.176306 0.181798 0.182909 0.185291 0.189490 0.193450 0.194202 0.199871 0.204780 0.208209 0.214685 0.221343 0.224602 0.237870 0.244623 0.253999 0.261317 0.263803 0.268431 0.270662 0.272308 0.277506 0.281356 0.285200 0.287234 0.292349 0.296185 0.303976 0.318276 0.319805 0.323691 0.336231 0.338816 0.341334 0.349425 0.371649 0.377867 0.384104 0.392228 0.400554 0.407734 0.415119 0.423362 0.435335 0.443618 0.460374 0.464391 0.466887 0.470999 0.478971 0.495033 0.505705 0.521560 0.536619 0.545787 0.552977 0.581640 0.586589 0.622626 0.653294 0.671436 0.681349 0.722304 0.750968 0.782929 0.788487 0.804172 0.814156 0.817717 0.824154 0.841234 0.853653 0.858629 0.862946 0.891066 0.906540 0.910791 0.923709 0.933490 0.943449 0.949824 0.955678 0.963683 0.978233 0.993806 1.014892 1.022313 1.035535 1.044514 1.049761 1.063054 1.067815 1.070451 1.072406 1.089442 1.094059 1.096267 1.107383 1.108459 1.121454 1.134246 1.145978 1.158380 1.172828 1.189667 1.238110 1.248774 1.257681 1.265921 1.285010 1.302979 1.307329 1.325147 1.348117 1.362668 1.385734 1.701119 1.729800 1.745769 1.783057 1.823583 1.875084 22.350476 22.476909 22.505209 22.514052 22.520631 22.570624 22.584802 22.597532 22.611002 22.623969 22.631466 22.642742 22.651574 22.738092 41.507153 41.535696 41.559326 41.579471 41.582863 41.602992 29.116062 29.115508 29.116438 29.116893 29.116833 29.116661 15.955921 15.960899 15.955285 15.954770 15.959506 15.959432 15.959633 15.959179 15.951849 15.956449 15.956601 15.956376 15.954628 15.956631 2.528314 2.516537 2.346408 2.622502 2.814647 2.651605 1.677112 1.588873 1.550572 1.574910 1.538066 1.544820 1.609969 1.649529 1.495001 1.596722 1.531149 1.621631 1.594582 1.572407 1.661424 1.549945 1.090531 1.391702 1.552741 1.132566 1.087023 1.009344 1.443361 2.155036 1.741236 1.443365 1.499189 1.281614 1.282608 1.214696 1.461022 1.258310 1.459300 1.478914 1.272739 1.284995 1.280741 1.435329 1.311237 1.337248 1.478555 1.796548 1.634156 2.140373 1.912262 2.205963 2.250324 2.162088 2.216923 2.378631 2.234109 2.364384 1.956374 2.348644 2.026140 2.161051 1.552926 1.544398 1.613293 1.623875 1.877295 1.305989 1.114789 1.334229 1.313407 1.243579 1.344289 1.503810 1.479968 1.291603 1.242271 1.097711 1.243071 1.330894 1.480861 1.472330 1.478703 1.341716 1.303005 1.224543 1.263663 1.154056 1.110939 1.227194 1.433920 1.294357 1.352414 1.337186 1.820472 1.582218 1.676123 1.712992 1.494132 1.206203 1.739930 1.529855 1.465718 1.505872 1.599651 1.291907 1.698070 1.570871 1.299873 1.539029 1.592855 1.795508 1.440173 1.948483 1.481609 1.702588 1.616859 1.680816 1.730845 1.907061 1.853140 1.848490 2.143053 2.001384 2.187335 2.698145 2.296275 2.615818 1.944124 2.311586 1.980294 1.762366 2.146214 2.338306 2.132630 2.414382 2.396837 2.175373 2.096879 2.129560 2.423835 3.028221 2.055795 2.008014 2.121424 2.183621 2.044750 2.596821 2.607668 2.479933 2.664999 2.557051 2.569119 2.649300 2.736614 2.715139 2.708426 2.818297 2.938703 2.997131 2.993386 2.922793 2.961312 2.821078 2.768721 2.973308 2.901152 2.832873 2.874682 2.874749 2.758532 2.848025 2.896694 2.730550 2.626073 2.519862 2.622926 2.637328 2.649533 2.640388 2.662083 2.619972 2.621406 2.615231 2.666499 2.655781 2.743546 2.715191 2.650898 2.853518 2.776999 3.013124 2.814730 2.836772 2.840354 2.790999 3.076356 3.076284 2.939965 3.152358 3.071569 3.335900 5.199611 5.257420 5.285725 5.266210 5.407229 5.401598 57.408755 57.405069 57.406072 57.404613 57.405593 57.404560 57.400080 57.397817 57.383939 57.382266 57.383360 57.385696 57.381970 57.397386 105.844434 105.846368 105.846568 105.841558 105.838269 105.843212 9.932228809458D+02 PT9230.800S 2017-06-20T00:43:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O 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 -0.253876 -0.272578 -0.143654 -0.231451 -0.183955 -0.206546 0.368336 -0.070086 -0.794927 0.169902 -0.226166 -0.234280 -0.704307 -0.698471 0.158096 -0.205073 -0.231920 -0.238589 -0.690731 -0.687217 0.231072 0.263797 0.247799 0.194966 0.231338 0.214759 0.201703 0.235020 0.217334 0.207337 0.212637 0.233677 0.218616 0.245951 0.223002 0.227868 0.214960 0.202357 0.223099 0.230997 0.213913 0.245315 0.230922 0.209051 0.00000 -18.74491 -10.02242 -10.00101 -9.98849 -9.98144 -9.97540 -9.94686 -9.94003 -9.92722 -9.92176 -9.90586 -9.89217 -9.88507 -9.87963 -9.87886 -0.99886 -0.99021 -0.96379 -0.93933 -0.91457 -0.89940 -0.74707 -0.71141 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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 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85929 0.94557 0.92837 1.13632 1.24575 1.02053 0.37125 0.42012 0.20930 1.13236 0.85935 0.93679 0.93388 1.14051 1.07216 1.20872 0.36266 0.29445 0.37146 1.13253 0.85914 0.97498 0.86467 1.26963 1.07033 1.02734 0.42466 0.24686 0.35479 1.13244 0.85922 0.95342 0.90362 1.22233 1.01361 1.17082 0.42261 0.21425 0.36943 1.13236 0.85933 0.95159 0.89318 0.99124 1.17920 1.25182 0.16196 0.36195 0.43361 1.13253 0.85913 0.97606 0.86363 1.05857 1.24722 1.06990 0.37135 0.38558 0.27063 1.17462 0.81375 0.76202 0.47009 0.82700 0.78566 0.82302 0.06443 0.00673 0.00137 1.17464 0.81368 0.78545 0.45365 0.88518 0.84724 0.72280 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0.27321 0.50490 0.22302 0.50933 0.25849 0.51247 0.25445 0.51541 0.27138 0.51358 0.26879 0.51688 0.27593 0.50872 0.26068 0.50964 0.27288 0.50813 0.28851 0.50814 0.28527 0.50723 0.25017 0.51078 0.27711 0.50585 0.21704 0.51453 0.25502 0.51303 0.25740 0.51422 0.26001 0.51435 0.26702 0.50900 0.26808 0.50883 0.26135 0.50768 0.28247 0.50727 0.24986 0.50793 0.25754 0.50678 0.28057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O 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 -0.268909 -0.312328 -0.224925 -0.261739 -0.216244 -0.234601 0.271299 -0.012347 -0.750300 0.201684 -0.226750 -0.210258 -0.688858 -0.694559 0.175783 -0.178662 -0.228778 -0.232931 -0.680049 -0.667977 0.219177 0.272071 0.232189 0.233082 0.213205 0.217622 0.207183 0.230601 0.217476 0.203357 0.206591 0.242597 0.212112 0.277101 0.230456 0.229569 0.225771 0.218628 0.222926 0.229822 0.209856 0.242874 0.234533 0.212650 0.00000 7.68529494e-01 -8.14326072e-01 -5.72160146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9534 -2.0698 -1.4543 3.1961 -94.9416 -123.0649 -117.8038 11.2247 -10.6973 4.9984 16.9951 -11.1281 -5.8671 11.2247 -10.6973 4.9984 146.0674 -96.5476 -89.8572 16.0783 4.8208 -45.9282 -14.7823 1.2805 -28.8376 2.2998 -4114.6965 -2364.1942 -1457.4707 240.9808 175.9138 127.4096 -27.9457 254.1180 -54.2219 -1173.1811 -977.8522 -628.8820 -38.2753 85.2499 41.4408 0 -997.9391 3.948E-9 1.991E-5 12.6354722,-8.2734627,-4.3620095,8.3452638,-7.9532104,3.7162145 C01 [X(C14H24O6)] 0.7685295 -0.8143261 -0.5721601 @ -0.000022264 -0.000007401 0.000013866 0.000015600 -0.000036256 0.000006851 -0.000007711 0.000017345 0.000015933 0.000030872 0.000058070 0.000001653 -0.000018332 -0.000012683 -0.000001817 0.000018363 -0.000006489 0.000035789 0.000048632 0.000079157 0.000034382 -0.000022493 -0.000015280 -0.000052991 0.000008056 -0.000034754 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0.000004255 0.000005375 -0.000002123 -0.000005313 -0.000002286 0.000004565 0.000000203 -0.000000935 0.000001817 0.000000875 -0.000005735 -0.000008976 0.000000005 -0.000000448 -0.000004594 0.000001456 -0.000002958 0.000001554 0.000004842 -0.000002636 0.000005518 0.000003168 -0.000000584 0.000001109 0.000001806 0.000001410 0.000004414 264.14619999999985 AuxInfo=1/0/N:20,19,13,14,9,18,17,11,12,16,10,8,15,7,3,6,5,4,1,2/E:(3,4)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1/rA:44OOO1OOO1CC3CC3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s7;s8;s1;s2;s11;s12;s4s6s10;s5s10;s4;s5;s17;s18;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000092453 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H24O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:20,19,13,14,9,18,17,11,12,16,10,8,15,7,3,6,5,4,1,2/E:(3,4)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1/rA:44OOO1OOO1CC3CC3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s7;s8;s1;s2;s11;s12;s4s6s10;s5s10;s4;s5;s17;s18;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17971.inp" -scrdir="/scratch/" chk=000092453-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000092453 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000050 0.061968 0.025968 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.253472e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.2708784904 248 576 248 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:20,19,13,14,9,18,17,11,12,16,10,8,15,7,3,6,5,4,1,2/E:(3,4)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1/rA:44OOO1OOO1CC3CC3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s7;s8;s1;s2;s11;s12;s4s6s10;s5s10;s4;s5;s17;s18;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406960 0.000000 2.994139 3.591832 0.000000 4.137469 2.991445 4.384481 0.000000 5.980082 5.031189 4.113546 3.512612 0.000000 5.072760 3.040109 4.722359 2.333226 3.215184 0.000000 1.464707 1.457815 2.421735 3.660422 5.060218 3.961526 0.000000 2.502724 2.420707 1.270965 3.301148 3.712882 3.590564 1.565789 0.000000 2.376260 2.508467 2.896142 5.104945 6.012677 4.932408 1.535593 2.538485 0.000000 3.649228 2.762687 2.405961 2.385876 2.403345 2.458542 2.666410 1.485908 3.760443 0.000000 1.486098 3.021136 3.454273 3.535522 5.743149 5.114232 2.495731 2.934087 3.761355 3.671895 0.000000 3.013580 1.479706 4.865962 4.102588 6.440629 4.030165 2.487783 3.802397 2.967380 4.231790 3.779196 0.000000 2.418439 4.238175 4.765805 4.785119 7.203918 6.508079 3.765727 4.406860 4.775606 5.196779 1.527746 4.598572 0.000000 4.237076 2.425776 6.015832 4.022672 6.748187 3.889777 3.765840 4.826094 4.443777 4.839750 4.606241 1.528269 5.337136 0.000000 4.152482 2.558598 3.808242 1.401374 2.817254 1.250146 3.212617 2.670261 4.430307 1.504467 4.015917 3.828809 5.447767 3.958652 0.000000 4.792005 4.122577 2.748469 3.277791 1.369527 3.178869 3.873697 2.421296 4.769105 1.376177 4.720374 5.584010 6.211186 6.160504 2.470056 0.000000 5.241708 3.826350 5.848038 1.492806 4.511887 2.743190 4.824608 4.710401 6.214912 3.765679 4.595646 4.548948 5.604399 3.939870 2.447036 4.579438 0.000000 7.201488 6.429931 4.925063 4.964297 1.495075 4.604636 6.303035 4.840842 7.106033 3.730202 6.974865 7.851962 8.403749 8.216395 4.307204 2.435089 5.912476 0.000000 5.639319 4.762926 6.586557 2.423580 5.515301 4.235699 5.602820 5.557912 7.080841 4.794844 4.659919 5.362199 5.325859 4.736742 3.723107 5.559967 1.525848 6.826953 0.000000 8.377379 7.393755 6.343820 5.510357 2.426217 5.099582 7.485500 6.110149 8.383869 4.828717 8.020240 8.755542 9.415125 8.886669 5.010369 3.700071 6.135085 1.523615 6.990520 0.000000 3.351042 2.711983 3.307600 5.295417 5.854509 4.616267 2.182930 2.866546 1.103558 3.794601 4.637455 3.138492 5.761160 4.475598 4.373477 4.711682 6.330881 6.903715 7.385841 8.138811 0.000000 2.677852 3.424643 2.506728 5.682649 6.169377 5.640037 2.155990 2.670525 1.100752 4.060517 4.000324 4.024161 4.950673 5.501562 5.022627 4.842162 6.927844 7.100163 7.727311 8.482097 1.797564 0.000000 2.526478 2.873327 3.877676 5.698197 7.012001 5.626465 2.174987 3.494541 1.102552 4.692493 3.995572 2.783950 4.713885 4.304915 5.170797 5.793006 6.666315 8.160409 7.431202 9.404205 1.803313 1.791020 0.000000 2.130434 2.628096 3.886166 2.617182 5.347895 4.363501 2.658460 3.053161 4.110491 3.367538 1.106556 3.413221 2.197618 3.918500 3.311492 4.508961 3.529509 6.690499 3.606405 7.583108 4.808748 4.567826 4.378361 0.000000 2.121097 3.612078 2.935965 3.617783 5.223958 5.249917 2.863669 2.710988 4.098880 3.403690 1.108799 4.628085 2.186069 5.475744 4.048376 4.186786 4.861563 6.314033 4.929386 7.411081 4.934548 4.103203 4.549731 1.798220 0.000000 2.605991 2.117560 5.047369 4.596578 7.111581 4.953957 2.644601 4.127943 3.074953 4.798623 3.395707 1.107784 3.892693 2.193392 4.553371 6.158519 5.085223 8.512032 5.631074 9.476215 3.563674 4.011598 2.607123 3.230118 4.377494 0.000000 3.605572 2.118917 5.115652 4.939684 6.833830 4.412378 2.860407 4.159209 2.769111 4.672461 4.629852 1.108392 5.464852 2.182074 4.401906 5.945504 5.421532 8.173154 6.367416 9.124719 2.652443 3.862206 2.485905 4.396814 5.402594 1.803106 0.000000 2.646151 4.850307 4.794049 5.666145 7.730313 7.266342 4.088401 4.703962 4.827542 5.708301 2.176105 5.201702 1.103882 6.134927 6.186158 6.632261 6.605998 8.831599 6.386502 9.949169 5.892776 4.787402 4.716200 3.109855 2.538938 4.425558 5.927480 0.000000 2.692139 4.206755 5.449426 5.086223 7.819154 6.672519 3.986134 4.932827 4.886672 5.701953 2.180553 4.205564 1.104305 4.833235 5.744346 6.849957 5.694281 9.107126 5.412305 10.076299 5.837015 5.236039 4.607934 2.538328 3.106180 3.348925 5.080706 1.789004 0.000000 3.393682 4.985295 5.393653 4.905935 7.389199 6.893958 4.630817 5.046472 5.769681 5.625706 2.173675 5.422528 1.105796 5.956400 5.790082 6.530716 5.607190 8.547254 5.051010 9.450938 6.718751 5.926339 5.781289 2.561001 2.523207 4.785117 6.368110 1.792269 1.793901 0.000000 4.983868 3.395048 6.961615 5.098368 7.828823 4.891420 4.625499 5.815750 5.079063 5.917104 5.437307 2.171781 5.966750 1.105653 5.051025 7.238452 4.883425 9.289078 5.564032 9.941242 5.087064 6.154877 4.733930 4.821511 6.383777 2.566722 2.501810 6.719742 5.298181 6.609076 0.000000 4.841208 2.642005 6.108608 3.861069 6.260301 3.175578 4.079370 4.874172 4.744143 4.615031 5.194708 2.174383 6.123037 1.103761 3.565106 5.833147 3.670293 7.699118 4.741184 8.266540 4.547278 5.801819 4.798655 4.430824 5.923284 3.105029 2.546637 6.934276 5.745808 6.697936 1.794858 0.000000 4.211091 2.718241 6.142900 3.557779 6.689118 4.004393 4.000059 4.944706 4.963694 4.860952 4.220380 2.179374 4.833409 1.104308 3.879802 6.170669 3.293161 8.182896 3.822155 8.780346 5.163558 5.943971 4.870207 3.384845 5.106071 2.514967 3.101544 5.754745 4.326602 5.287193 1.791739 1.793643 0.000000 4.969257 4.715526 2.366246 4.233919 2.127307 4.200972 4.138884 2.583868 4.812499 2.142515 5.001205 6.167449 6.435961 6.935096 3.479537 1.100783 5.605684 2.587590 6.493908 4.061005 4.803806 4.635975 5.881439 5.023622 4.319707 6.646513 6.446932 6.682472 7.168239 6.791661 7.989690 6.685194 6.992084 0.000000 5.180255 3.461423 6.113468 2.119797 5.154990 2.690175 4.694625 4.886570 5.957269 4.103196 4.767451 3.875086 5.722408 3.010674 2.695705 5.098505 1.104637 6.602203 2.201112 6.883470 6.004512 6.800593 6.282355 3.697070 5.240491 4.488471 4.707144 6.729683 5.617912 5.871367 3.883781 2.690807 2.419366 6.119053 0.000000 6.143351 4.573843 6.337465 2.117356 4.219937 2.673581 5.564271 5.240499 6.892882 4.058639 5.544043 5.359873 6.630435 4.699786 2.700002 4.607965 1.105378 5.510861 2.200765 5.491640 6.875500 7.582703 7.437048 4.520067 5.683179 6.016165 6.119520 7.603771 6.775307 6.608675 5.617502 4.206693 4.184724 5.686385 1.788076 0.000000 7.443477 6.604907 4.958540 5.592267 2.119050 4.853402 6.414448 4.971563 6.994328 4.007555 7.429058 7.988777 8.899085 8.447462 4.704522 2.727601 6.580144 1.106721 7.627112 2.190565 6.662092 6.940280 8.076439 7.214265 6.804020 8.696746 8.162365 9.258802 9.573232 9.158689 9.485230 7.886351 8.554258 2.661803 7.141392 6.196705 0.000000 7.178428 6.774810 4.780235 5.284332 2.123982 5.331744 6.453258 4.919083 7.278159 4.012252 6.854402 8.240731 8.203868 8.713605 4.806018 2.676679 6.351144 1.107540 7.083389 2.193338 7.216026 7.135356 8.333695 6.697740 6.054866 8.783577 8.617929 8.543963 9.009109 8.282518 9.805344 8.312829 8.612186 2.502199 7.122212 6.065980 1.806414 0.000000 5.000963 4.457395 6.386649 2.684006 6.034546 4.668695 5.208540 5.387616 6.677332 4.913535 3.956477 4.917929 4.406641 4.404747 4.007496 5.837054 2.180385 7.389600 1.104164 7.733303 7.117091 7.315268 6.906271 2.935943 4.379313 4.986402 5.991091 5.493810 4.408278 4.116674 5.175276 4.665171 3.396539 6.681079 2.549032 3.115970 8.149492 7.558915 0.000000 5.982140 5.359797 6.587945 2.672071 5.247596 4.654209 5.994015 5.698349 7.514302 4.864771 4.852299 6.151432 5.524336 5.693201 4.001885 5.401587 2.178655 6.422576 1.103522 6.516973 7.857102 8.036497 7.962491 3.910972 4.886291 6.390992 7.149743 6.524094 5.803595 5.102896 6.577269 5.675809 4.815611 6.274027 3.114389 2.551985 7.325467 6.560996 1.789275 0.000000 6.593681 5.577515 7.652891 3.397253 6.364551 4.876477 6.546905 6.586276 7.982586 5.781100 5.652856 5.989591 6.196447 5.120472 4.583608 6.529038 2.167983 7.642179 1.105538 7.642739 8.238222 8.693701 8.268457 4.587563 5.993586 6.275873 6.973201 7.282345 6.157665 5.880807 5.804262 5.076048 4.173032 7.503026 2.555401 2.549047 8.446895 7.963546 1.791208 1.791299 0.000000 8.572363 7.293067 6.699152 5.503593 2.666459 4.700397 7.562600 6.306690 8.418664 4.942292 8.304799 8.565796 9.737333 8.574523 4.881448 3.982993 5.953525 2.172043 6.957917 1.102792 8.059471 8.632825 9.409851 7.772593 7.821804 9.380053 8.875530 10.334847 10.299922 9.829904 9.584593 7.846401 8.534228 4.511664 6.586317 5.196890 2.533725 3.106084 7.764993 6.621026 7.516088 0.000000 8.363537 7.465733 6.582319 5.215938 2.685426 5.208743 7.613026 6.281832 8.669683 4.963681 7.818741 8.819497 9.131238 8.856112 4.999396 3.962749 5.725129 2.175312 6.385872 1.102966 8.534120 8.803067 9.646343 7.320765 7.203125 9.480345 9.311689 9.723183 9.802711 9.045784 9.920269 8.292340 8.614223 4.429892 6.588753 5.064825 3.106439 2.532456 7.171338 5.794316 6.996275 1.789497 0.000000 9.302026 8.408983 7.078971 6.592468 3.399029 6.159546 8.415599 6.984948 9.237972 5.787499 8.960750 9.785637 10.342468 9.961795 6.079658 4.565211 7.230576 2.165383 8.043393 1.105010 8.972901 9.253625 10.286213 8.585580 8.285016 10.500231 10.115770 10.820230 11.049691 10.363884 11.014397 9.333474 9.875209 4.728425 7.987211 6.572176 2.536592 2.548843 8.787122 7.515695 8.682869 1.792262 1.792109 0.000000 C14H24O6 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 0 264.14619999999985 AuxInfo=1/0/N:20,19,13,14,9,18,17,11,12,16,10,8,15,7,3,6,5,4,1,2/E:(3,4)(8,9)(19,20)/CRV:10.3,11.3,12.3,13.3,15.1,16.1/rA:44OOO1OOO1CC3CC3CCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3s7;s7;s8;s1;s2;s11;s12;s4s6s10;s5s10;s4;s5;s17;s18;s9;s9;s9;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3970966 0.2257196 0.1920177 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= 14196 NPrTT= 71368 LenC2= 12650 LenP2D= 39143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.62D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -997.448304190362 -997.578080702847 -0.129776512485 -997.621579767667 -0.043499064820 -997.038274321387 0.583305446281 -997.909359917945 -0.871085596558 -997.931364764701 -0.022004846756 -997.937961511806 -0.006596747105 -997.938808049398 -0.000846537593 -997.938854106051 -0.000046056653 -997.938868678503 -0.000014572452 -997.938994313260 -0.000125634757 -997.938994065216 0.000000248044 -997.938994660996 -0.000000595780 -997.938994760159 -0.000000099163 -997.938994808045 -0.000000047886 -997.938994811943 -0.000000003899 -997.938994812285 -0.000000000342 -997.938994812319 -0.000000000034 -997.938994812302 0.000000000017 -997.938994812 19 9.932234781573e+02 -5.813507801760e+03 2.083074450300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410973. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.55D+02 9.86D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.51D+02 4.97D+00. 132 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 3.94D-01 5.30D-02. 132 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 1.59D-04 1.16D-03. 68 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.15D-08 1.22D-05. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.31D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 5.37D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 602 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.955 0.232 178.050 1.075 -1.653 152.634 346.056 19.598 296.014 -7.050 -22.021 260.255 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4138.800S 2017-06-20T01:00:29.000+02:00 -18.82036 -18.79073 -18.76302 -18.75650 -18.74832 -18.74491 -10.02242 -10.00101 -9.98848 -9.98144 -9.97540 -9.94685 -9.94003 -9.92722 -9.92175 -9.90586 -9.89216 -9.88506 -9.87963 -9.87886 -0.99886 -0.99021 -0.96379 -0.93933 -0.91457 -0.89940 -0.74707 -0.71141 -0.70368 -0.68873 -0.67436 -0.64982 -0.61075 -0.58833 -0.58139 -0.55125 -0.54498 -0.53311 -0.51165 -0.48439 -0.47721 -0.45643 -0.44758 -0.44121 -0.43986 -0.42163 -0.41294 -0.39829 -0.39688 -0.38925 -0.37323 -0.36677 -0.36052 -0.35939 -0.35594 -0.35043 -0.34837 -0.34742 -0.34455 -0.33967 -0.33395 -0.33080 -0.32478 -0.31656 -0.31221 -0.31010 -0.30939 -0.30536 -0.30115 -0.29011 -0.28286 -0.25617 -0.24258 -0.22686 -0.21686 -0.20972 -0.20576 -0.19579 -0.09494 -0.03524 0.00681 0.03172 0.06697 0.06954 0.07521 0.07935 0.08500 0.08843 0.09395 0.10602 0.11023 0.12041 0.12341 0.13169 0.13698 0.13901 0.14377 0.14813 0.15102 0.15480 0.15759 0.16003 0.16486 0.17205 0.17347 0.17510 0.17631 0.18180 0.18291 0.18529 0.18949 0.19346 0.19421 0.19988 0.20478 0.20821 0.21468 0.22135 0.22458 0.23783 0.24459 0.25402 0.26131 0.26381 0.26845 0.27066 0.27233 0.27752 0.28140 0.28520 0.28725 0.29235 0.29620 0.30400 0.31832 0.31986 0.32375 0.33631 0.33885 0.34138 0.34943 0.37159 0.37791 0.38417 0.39223 0.40057 0.40775 0.41515 0.42341 0.43535 0.44362 0.46039 0.46439 0.46691 0.47100 0.47897 0.49504 0.50572 0.52160 0.53663 0.54581 0.55298 0.58166 0.58663 0.62267 0.65331 0.67142 0.68136 0.72233 0.75102 0.78290 0.78850 0.80416 0.81415 0.81773 0.82414 0.84125 0.85366 0.85861 0.86295 0.89108 0.90654 0.91080 0.92372 0.93349 0.94344 0.94983 0.95569 0.96370 0.97824 0.99380 1.01490 1.02234 1.03554 1.04452 1.04976 1.06306 1.06781 1.07047 1.07241 1.08945 1.09406 1.09627 1.10739 1.10845 1.12146 1.13426 1.14599 1.15838 1.17284 1.18967 1.23810 1.24877 1.25766 1.26592 1.28500 1.30300 1.30735 1.32518 1.34809 1.36266 1.38571 1.70112 1.72981 1.74580 1.78310 1.82358 1.87509 22.35048 22.47691 22.50521 22.51405 22.52063 22.57062 22.58480 22.59754 22.61100 22.62398 22.63147 22.64274 22.65156 22.73810 41.50716 41.53572 41.55933 41.57947 41.58288 41.60302 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O O O 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 -0.268974 -0.312398 -0.224957 -0.261879 -0.216234 -0.234514 0.271614 -0.012314 -0.750349 0.201746 -0.226648 -0.210375 -0.688784 -0.694517 0.175605 -0.178735 -0.228486 -0.232884 -0.680050 -0.667904 0.219170 0.272075 0.232186 0.232978 0.213167 0.217660 0.207207 0.230577 0.217456 0.203332 0.206581 0.242606 0.212086 0.277109 0.230408 0.229540 0.225749 0.218622 0.222926 0.229790 0.209822 0.242844 0.234516 0.212629 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 O O O O O O C C C C C C C C C C C C C C -0.268974 -0.312398 -0.224957 -0.261879 -0.216234 -0.234514 0.271614 -0.012314 -0.026918 0.201746 0.219497 0.214491 -0.037419 -0.033244 0.175605 0.098375 0.231462 0.211486 -0.017513 0.022086 0.00000 9.30296241e-01 7.53988367e-01 3.82988953e-01 2.19955467e+02 2.32078396e-01 1.78049656e+02 1.07450958e+00 -1.65334918e+00 1.52633890e+02 -11.9934 -10.6798 -5.4854 0.0005 0.0006 0.0008 5.8068 11.6528 13.0368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.2404 8.8871 12.4930 27.1086 40.3071 55.1831 69.9158 72.2933 81.4257 96.9213 101.7227 108.5705 113.9614 138.5987 153.8572 183.5538 211.6901 223.8923 225.9858 232.6109 236.6526 242.2020 254.4113 259.6332 262.7924 285.3287 301.1657 321.5768 348.0036 356.0748 366.3628 416.0300 457.1869 483.9404 499.0903 536.1036 576.4414 667.2790 720.4707 728.0414 757.1390 795.8103 799.9488 806.2705 808.1660 813.6147 820.4354 827.0780 866.7780 904.5253 909.3171 929.1345 949.6181 1023.1741 1024.3911 1032.6318 1044.0155 1076.8744 1093.9146 1100.9905 1108.6696 1110.7135 1120.3337 1130.5234 1132.4307 1133.5544 1137.8027 1142.2696 1181.3967 1209.4844 1245.7736 1255.9354 1260.0744 1261.5233 1283.7673 1329.8746 1353.5880 1358.5017 1369.6996 1371.6873 1377.0389 1391.0279 1393.0965 1397.1958 1400.8950 1456.8488 1458.9667 1459.4073 1460.2075 1461.3741 1469.1929 1471.4943 1472.1071 1480.0193 1481.6559 1484.7155 1487.4505 1491.7234 1493.6746 1522.7965 1618.2356 1631.3813 2967.2249 2973.0397 2982.2989 2988.1399 2989.1643 2991.7872 3001.4434 3005.4535 3010.5381 3027.9008 3040.0899 3048.2773 3066.0665 3084.4851 3085.7220 3087.9294 3092.2479 3096.6009 3098.0528 3098.8211 3102.5014 3107.5959 3112.6342 3124.2278 3.9111 2.0158 2.7544 3.8136 2.8384 3.0905 2.1645 3.9260 2.2173 3.4833 3.0546 3.8992 3.8330 3.6640 2.8404 2.6128 3.1110 2.5381 1.6089 1.1616 2.2494 1.4319 1.7089 1.7590 1.7216 3.1344 3.6953 2.9846 4.5163 3.3637 5.5264 4.4085 4.4211 4.8934 5.4281 6.1268 5.4706 4.0335 8.2628 5.9979 4.8846 1.2184 2.3902 1.3579 2.1293 1.1102 1.2006 2.4517 4.1092 3.3000 4.1763 1.5269 2.5700 2.4956 2.4587 3.0564 3.1383 6.1410 2.0139 2.6131 2.1504 2.2259 2.3994 1.4390 1.4894 1.5330 1.6324 2.3976 3.7608 3.0466 1.1403 1.1605 1.1457 1.1594 5.3761 1.4401 1.3797 1.3001 1.4259 1.3214 1.2335 1.2590 1.2867 1.2715 1.2584 1.0526 1.0414 1.0392 1.0424 1.0415 1.0734 1.0807 1.0614 1.0512 1.0513 1.0701 1.0748 1.0862 1.0752 7.2920 7.1725 11.9044 1.0559 1.0583 1.0558 1.0357 1.0362 1.0357 1.0367 1.0355 1.0583 1.1060 1.1041 1.1083 1.1050 1.0991 1.0988 1.0988 1.0918 1.1013 1.1016 1.0988 1.1023 1.1007 1.1020 1.0997 0.0000 0.0001 0.0003 0.0017 0.0027 0.0055 0.0062 0.0121 0.0087 0.0193 0.0186 0.0271 0.0293 0.0415 0.0396 0.0519 0.0821 0.0750 0.0484 0.0370 0.0742 0.0495 0.0652 0.0699 0.0700 0.1503 0.1975 0.1818 0.3223 0.2513 0.4370 0.4496 0.5445 0.6752 0.7966 1.0375 1.0710 1.0582 2.5270 1.8731 1.6498 0.4546 0.9012 0.5201 0.8194 0.4330 0.4761 0.9881 1.8189 1.5908 2.0345 0.7766 1.3654 1.5393 1.5202 1.9202 2.0154 4.1958 1.4199 1.8662 1.5573 1.6179 1.7744 1.0836 1.1254 1.1606 1.2451 1.8432 3.0926 2.6259 1.0426 1.0785 1.0718 1.0871 5.2203 1.5006 1.4894 1.4137 1.5761 1.4648 1.3781 1.4354 1.4713 1.4625 1.4551 1.3163 1.3060 1.3040 1.3095 1.3105 1.3651 1.3787 1.3552 1.3567 1.3598 1.3898 1.4010 1.4241 1.4134 9.9627 11.0663 18.6668 5.4774 5.5114 5.5326 5.4489 5.4548 5.4618 5.5026 5.5109 5.6514 5.9745 6.0120 6.0677 6.1206 6.1609 6.1645 6.1729 6.1510 6.2217 6.2295 6.2167 6.2515 6.2627 6.2906 6.3243 2.3164 0.3148 1.1983 0.4174 0.3364 1.6938 0.5668 1.7579 1.3477 2.6943 1.0387 0.7942 0.1269 0.9221 6.2893 3.9714 7.1324 0.1083 1.5935 0.6926 3.3313 4.0502 0.9691 3.3575 6.6958 0.3527 5.6040 2.5684 15.5903 7.8809 0.5491 1.4936 2.6100 6.7769 8.8133 1.7534 2.3507 8.8351 9.1375 5.5930 16.1777 12.6346 20.2526 3.8049 23.8538 3.5562 4.9358 9.1787 17.8234 96.6506 89.7909 22.6402 58.3752 93.2404 96.6990 137.4306 42.7537 343.1858 48.1532 109.8273 8.2315 9.4644 29.8809 11.9121 7.8714 14.1002 47.7864 80.3327 74.8245 316.6795 0.5427 1.3281 0.9640 0.3150 16.2866 31.8642 42.6359 8.0918 50.7075 27.1426 21.0551 22.7225 22.9320 20.0114 56.8975 12.2358 9.5822 13.6841 10.2170 13.7212 30.3808 24.0024 4.3733 6.1428 11.4866 12.9566 5.4220 8.8186 6.3298 276.6605 286.6312 168.7062 54.4500 33.9416 47.3783 20.6607 29.0426 22.0460 18.3704 14.8111 20.2891 21.0526 11.6391 21.0968 6.5388 50.2150 39.7493 35.6353 0.6810 34.8717 29.8350 30.6718 42.5662 19.6366 29.9919 7.0400 8 8 8 8 8 8 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 0.02 -0.03 0.01 -0.03 -0.01 -0.01 0.00 -0.06 -0.13 0.03 0.01 -0.06 -0.04 0.04 0.07 -0.06 -0.05 -0.08 -0.02 -0.02 -0.03 -0.01 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