Gaussian 09 GINC-KIMIK2025 CBGUSER 000225879 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 244.15809999999988 0 1 AuxInfo=1/0/N:16,19,10,8,7,5,12,15,11,17,18,9,6,14,13,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:39OOOO1CCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s8;s9;s9;s2s11;s3s13;s12s14;s10;s2s3;s1s4;s18;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3230.inp" -scrdir="/scratch/" chk=000225879.chk nprocshared=4 mem=7GB #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 000225879 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 16 17 17 18 19 19 19 6 18 13 17 14 17 18 6 7 20 21 9 22 8 23 24 10 25 26 11 12 16 27 28 13 29 15 30 14 15 31 32 33 34 35 36 19 37 38 39 1.4735 1.3788 1.3901 1.4654 1.3892 1.4656 1.2078 1.5326 1.5319 1.1087 1.1093 1.5108 1.1172 1.534 1.1087 1.1086 1.5351 1.1075 1.1072 1.4195 1.3951 1.5269 1.1077 1.1077 1.3746 1.0881 1.4146 1.091 1.4275 1.3763 1.0859 1.096 1.0958 1.0962 1.0978 1.0977 1.4884 1.1012 1.1022 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 14 6 6 6 7 7 20 1 1 1 5 5 9 5 5 5 8 8 23 7 7 7 10 10 25 6 6 11 8 8 8 16 16 27 9 9 13 9 9 15 2 2 11 3 3 13 12 12 14 10 10 10 32 32 33 2 2 2 3 3 35 1 1 4 18 18 18 37 37 38 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 17 17 7 20 21 20 21 21 5 9 22 9 22 22 8 23 24 23 24 24 10 25 26 25 26 26 11 12 12 16 27 28 27 28 28 13 29 29 15 30 30 11 14 14 13 15 15 14 31 31 32 33 34 33 34 34 3 35 36 35 36 36 4 19 19 37 38 39 38 39 39 118.2052 106.0205 106.0213 112.1166 109.7462 108.9108 109.9863 110.6425 105.2035 103.5413 107.2085 108.1212 113.42 112.0422 111.9058 112.6348 109.8941 108.8761 110.1408 109.6038 105.4307 111.4349 110.2084 109.9716 109.7486 109.8143 105.4943 118.9 119.4065 121.6892 111.6422 109.924 109.9027 109.6947 109.6959 105.8151 116.0439 120.934 123.0181 121.961 119.9708 118.0678 127.9398 109.8763 122.1838 109.9258 128.0463 122.0279 116.0931 121.5671 122.3392 111.6545 111.2017 111.6587 107.3998 107.2995 107.3899 108.1555 107.8909 107.8753 107.8667 107.8607 116.9147 121.9163 108.7997 129.2802 110.8165 110.5155 112.5169 107.1428 108.0844 107.5514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 6 6 17 17 13 13 13 17 17 14 14 14 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 1 1 5 5 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 12 12 6 6 11 11 8 8 8 27 27 27 28 28 28 9 9 29 29 9 9 30 30 2 2 11 11 3 3 13 13 1 1 1 4 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 6 6 6 18 18 13 13 17 17 17 14 14 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 19 5 9 22 4 19 11 14 3 35 36 13 15 2 35 36 1 9 22 1 9 22 1 9 22 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 10 25 26 10 25 26 10 25 26 16 27 28 16 27 28 16 27 28 13 29 13 29 15 30 15 30 32 33 34 32 33 34 32 33 34 2 14 2 14 14 31 14 31 3 15 3 15 12 31 12 31 37 38 39 37 38 39 138.5699 -101.2589 19.5585 -3.2938 177.354 -179.99 -0.0977 0.2245 -116.208 116.6419 0.2091 -179.7131 -0.2672 116.181 -116.694 -169.3872 74.767 -53.1134 68.0739 -47.772 -175.6523 -46.6033 -162.4491 69.6705 71.6603 -51.5444 -166.5541 -165.937 70.8582 -44.1515 -50.1382 -173.343 71.6473 -35.3847 145.3494 78.2734 -100.9924 -153.7755 26.9586 -179.6954 -57.6002 58.2901 -56.6283 65.4669 -178.6428 58.9323 -178.9726 -63.0822 179.7877 57.818 -58.2558 57.4274 -64.5423 179.3839 -58.1069 179.9234 63.8496 -179.1724 1.5367 0.076 -179.2149 178.9041 -1.3497 -0.3406 179.4057 60.1435 -179.9151 -59.9834 -177.7548 -57.8133 62.1184 -61.932 58.0094 177.9411 -179.9121 0.2076 -0.6375 179.4822 0.299 -179.994 -179.4519 0.2551 -0.0725 179.8553 179.8272 -0.245 179.8984 0.1939 -0.0154 -179.7199 127.2381 -114.1445 6.0992 -52.0515 66.5659 -173.1905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10433 LenP2D= 33216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.75D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00091 0.00289 0.00303 0.00352 0.00391 0.00410 0.00435 0.00705 0.01524 0.01820 0.01941 0.02023 0.02041 0.02049 0.02159 0.02204 0.02266 0.02609 0.03435 0.03480 0.03509 0.03710 0.04537 0.04631 0.04786 0.04802 0.04814 0.04847 0.05491 0.05561 0.06005 0.07266 0.07402 0.07639 0.08351 0.08396 0.08561 0.08670 0.08900 0.10068 0.11527 0.11775 0.12228 0.12248 0.12406 0.12551 0.15126 0.15833 0.15959 0.16003 0.16006 0.16026 0.16088 0.16276 0.16643 0.18179 0.19629 0.21679 0.22050 0.22299 0.22585 0.22815 0.23440 0.23564 0.24297 0.24590 0.24699 0.24944 0.25154 0.27532 0.28981 0.29093 0.29202 0.29749 0.30851 0.31966 0.32160 0.32472 0.32706 0.32759 0.32841 0.32846 0.32880 0.32931 0.32952 0.33215 0.33451 0.33506 0.33572 0.33802 0.33892 0.33961 0.34116 0.34176 0.34371 0.34787 0.35005 0.35317 0.35418 0.37417 0.38017 0.39620 0.40769 0.44587 0.44758 0.46386 0.48306 0.48450 0.50453 0.96795 RFO step: Lambda=-4.22482109D-08. 1 2 3 0.00504443 0.00005314 0.00000000 0.00005162 0.00000252 0.00000252 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.87433 2.64319 2.68430 2.80835 2.67920 2.81218 2.36834 2.90490 2.92572 2.09169 2.09238 2.87401 2.08650 2.92341 2.09402 2.09549 2.92094 2.09608 2.09844 2.69904 2.67841 2.91784 2.09586 2.09648 2.63220 2.06545 2.68667 2.06886 2.66945 2.63776 2.06475 2.09089 2.08915 2.09082 2.09095 2.08010 2.86158 2.07910 2.08914 2.08132 2.03530 1.83360 1.83257 1.98811 1.90545 1.87972 1.91426 1.91361 1.85796 1.82310 1.90021 1.85770 2.02746 1.94025 1.90583 1.99776 1.91530 1.88478 1.90745 1.89669 1.85643 1.96702 1.92164 1.90932 1.89767 1.90695 1.85799 2.10523 2.08126 2.09657 1.97148 1.90454 1.90444 1.91291 1.91200 1.85480 2.04648 2.12409 2.11255 2.12945 2.07357 2.07983 2.22565 1.92385 2.13316 1.92764 2.23186 2.12334 2.03730 2.12555 2.12031 1.93661 1.94634 1.93751 1.88165 1.87783 1.88112 1.87674 1.90365 1.90359 1.90092 1.90223 1.97427 2.15770 1.92763 2.19776 1.91525 1.90567 1.93639 1.89453 1.93066 1.88041 2.58069 -1.52595 0.52641 -0.06121 3.06611 3.03512 -0.14089 0.22374 -1.83508 2.28409 0.13944 -3.03023 -0.22322 1.83737 -2.28445 -3.12350 1.06660 -1.12672 1.01349 -1.07959 3.01027 -0.99709 -3.09017 0.99968 1.08284 -1.06890 -3.08558 -3.05897 1.07248 -0.94420 -1.02473 3.10672 1.09004 -1.28972 1.83517 0.76121 -2.39709 2.97185 -0.18645 3.02854 -1.13262 0.90341 -1.09870 1.02333 3.05937 0.92034 3.04237 -1.20478 -3.14055 1.01031 -1.00946 1.00707 -1.12525 3.13816 -1.01409 3.13677 1.11700 3.12111 -0.00825 -0.00363 -3.13299 -3.13073 -0.01711 -0.00576 3.10786 1.04283 3.14081 -1.04445 -3.11273 -1.01475 1.08317 -1.08401 1.01397 3.11189 3.11257 0.00916 -0.04117 3.13860 0.00946 -3.13888 -3.10406 0.03078 0.00079 -3.11476 3.11011 -0.00544 -3.11467 0.03365 -0.00399 -3.13885 2.76847 -1.44021 0.62970 -0.38780 1.68670 -2.52657 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00018 0.00042 0.00020 -0.00005 0.00023 -0.00023 -0.00019 0.00012 0.00012 -0.00003 0.00001 0.00009 0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00010 -0.00006 0.00000 0.00002 -0.00001 -0.00006 -0.00003 0.00011 -0.00003 0.00016 -0.00009 0.00001 0.00000 0.00002 0.00001 0.00008 -0.00005 0.00001 -0.00004 -0.00013 0.00016 -0.00017 -0.00017 -0.00010 0.00019 -0.00012 -0.00011 0.00004 -0.00002 0.00000 -0.00020 0.00025 -0.00006 0.00003 -0.00016 0.00013 0.00012 0.00013 -0.00015 -0.00006 -0.00002 -0.00004 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0.00010 0.00013 0.00004 0.00002 0.00005 -0.00004 -0.00001 0.00003 -0.00007 -0.00053 0.00010 -0.00035 0.00028 0.00003 -0.00009 0.00038 0.00026 0.00012 0.00058 -0.00041 0.00005 0.00043 0.00055 -0.00012 0.00000 0.01352 0.01457 0.01426 0.01364 0.01469 0.01438 -0.00006 0.00012 -0.00002 0.00005 -0.00001 -0.00003 -0.00006 0.00006 -0.00006 0.00002 -0.00001 -0.00007 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 0.00001 -0.00004 -0.00004 0.00007 0.00002 0.00017 0.00018 -0.00002 0.00005 -0.00002 0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00004 -0.00004 0.00007 -0.00005 -0.00009 -0.00005 0.00009 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00006 0.00004 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00010 -0.00001 -0.00007 -0.00002 -0.00022 0.00024 -0.00001 0.00019 -0.00017 0.00053 -0.00020 -0.00031 0.00006 0.00000 -0.00005 0.00037 0.00065 0.00058 0.00093 -0.00140 -0.00152 -0.00142 -0.00077 -0.00051 0.00134 0.00140 0.00137 0.00055 0.00060 0.00064 0.00047 0.00052 0.00056 0.00044 0.00049 0.00053 0.00019 0.00029 0.00024 0.00027 0.00037 0.00033 0.00028 0.00038 0.00033 0.00085 0.00072 0.00083 0.00070 0.00085 0.00072 0.00021 0.00029 0.00025 0.00009 0.00017 0.00013 0.00013 0.00021 0.00017 0.00048 0.00044 0.00043 0.00042 0.00037 0.00037 0.00041 0.00037 0.00036 -0.00002 0.00008 0.00011 0.00021 -0.00002 0.00017 -0.00014 0.00004 -0.00012 -0.00013 -0.00012 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 0.00035 -0.00004 0.00026 -0.00013 0.00009 0.00008 -0.00009 -0.00011 -0.00010 -0.00034 0.00023 -0.00002 -0.00030 -0.00028 -0.00001 0.00000 0.00645 0.00720 0.00683 0.00674 0.00749 0.00712 0.00012 0.00054 0.00018 -0.00001 0.00022 -0.00027 -0.00026 0.00018 0.00007 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00011 -0.00006 -0.00002 0.00002 0.00000 -0.00007 -0.00002 0.00012 -0.00002 0.00009 -0.00010 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00002 -0.00008 -0.00016 0.00023 -0.00015 -0.00003 0.00007 0.00017 -0.00007 -0.00013 0.00009 -0.00008 0.00001 -0.00018 0.00022 -0.00002 -0.00001 -0.00010 0.00009 0.00003 0.00009 -0.00006 -0.00006 0.00001 -0.00002 -0.00009 0.00006 0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00007 0.00004 0.00012 -0.00007 -0.00003 -0.00005 0.00000 0.00001 -0.00005 -0.00032 0.00038 -0.00003 0.00005 -0.00002 -0.00001 -0.00004 0.00004 -0.00011 0.00010 0.00000 0.00000 -0.00021 0.00021 0.00013 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00004 0.00000 -0.00009 0.00008 0.00007 -0.00009 0.00001 -0.00058 0.00057 0.00000 0.00064 -0.00062 0.00116 -0.00056 -0.00057 0.00034 0.00034 0.00055 -0.00023 0.00018 0.00006 -0.00015 0.00025 0.00013 0.00030 0.00014 -0.00010 -0.00024 -0.00018 -0.00019 0.00032 0.00018 0.00015 0.00014 0.00000 -0.00003 0.00023 0.00009 0.00006 -0.00013 -0.00014 -0.00013 -0.00003 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 0.00016 0.00039 0.00007 0.00030 0.00001 0.00024 0.00057 0.00060 0.00063 0.00067 0.00069 0.00072 0.00062 0.00065 0.00067 -0.00048 -0.00046 -0.00041 -0.00053 -0.00050 -0.00046 -0.00053 -0.00050 -0.00046 0.00016 0.00007 -0.00007 -0.00016 -0.00026 -0.00042 -0.00003 -0.00019 -0.00002 0.00000 -0.00007 -0.00005 -0.00003 -0.00011 -0.00007 -0.00005 -0.00013 -0.00018 0.00006 -0.00009 0.00015 0.00012 -0.00001 0.00029 0.00015 0.00002 0.00024 -0.00018 0.00004 0.00013 0.00027 -0.00013 0.00001 0.01997 0.02177 0.02109 0.02038 0.02219 0.02151 2.87445 2.64373 2.68448 2.80834 2.67942 2.81191 2.36809 2.90508 2.92579 2.09168 2.09238 2.87404 2.08650 2.92338 2.09403 2.09549 2.92098 2.09608 2.09844 2.69915 2.67835 2.91783 2.09588 2.09648 2.63212 2.06542 2.68679 2.06885 2.66954 2.63766 2.06475 2.09089 2.08916 2.09083 2.09098 2.08011 2.86161 2.07902 2.08898 2.08155 2.03515 1.83358 1.83264 1.98828 1.90538 1.87960 1.91435 1.91353 1.85797 1.82291 1.90043 1.85769 2.02744 1.94016 1.90592 1.99779 1.91539 1.88471 1.90740 1.89670 1.85641 1.96693 1.92170 1.90933 1.89770 1.90696 1.85797 2.10527 2.08119 2.09661 1.97160 1.90447 1.90441 1.91287 1.91200 1.85481 2.04643 2.12377 2.11292 2.12943 2.07362 2.07980 2.22564 1.92381 2.13320 1.92753 2.23196 2.12335 2.03730 2.12535 2.12052 1.93673 1.94629 1.93747 1.88162 1.87784 1.88111 1.87679 1.90364 1.90350 1.90100 1.90229 1.97419 2.15771 1.92705 2.19833 1.91526 1.90630 1.93577 1.89569 1.93010 1.87984 2.58103 -1.52561 0.52695 -0.06144 3.06629 3.03518 -0.14105 0.22399 -1.83495 2.28439 0.13958 -3.03033 -0.22346 1.83719 -2.28464 -3.12318 1.06678 -1.12657 1.01363 -1.07959 3.01024 -0.99687 -3.09009 0.99975 1.08271 -1.06904 -3.08571 -3.05900 1.07243 -0.94424 -1.02475 3.10669 1.09002 -1.28956 1.83555 0.76129 -2.39678 2.97186 -0.18621 3.02911 -1.13202 0.90404 -1.09803 1.02403 3.06009 0.92096 3.04302 -1.20411 -3.14103 1.00985 -1.00988 1.00655 -1.12576 3.13770 -1.01462 3.13627 1.11654 3.12127 -0.00818 -0.00370 -3.13315 -3.13099 -0.01753 -0.00579 3.10767 1.04282 3.14082 -1.04453 -3.11278 -1.01478 1.08306 -1.08408 1.01392 3.11177 3.11240 0.00922 -0.04126 3.13875 0.00958 -3.13890 -3.10378 0.03093 0.00081 -3.11452 3.10993 -0.00540 -3.11453 0.03392 -0.00412 -3.13885 2.78844 -1.41844 0.65079 -0.36742 1.70889 -2.50507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.043066 0.005045 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.999568e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 16 16 16 17 17 18 19 19 19 6 18 13 17 14 17 18 6 7 20 21 9 22 8 23 24 10 25 26 11 12 16 27 28 13 29 15 30 14 15 31 32 33 34 35 36 19 37 38 39 1.521 1.3987 1.4205 1.4861 1.4178 1.4881 1.2533 1.5372 1.5482 1.1069 1.1072 1.5209 1.1041 1.547 1.1081 1.1089 1.5457 1.1092 1.1104 1.4283 1.4174 1.5441 1.1091 1.1094 1.3929 1.093 1.4217 1.0948 1.4126 1.3958 1.0926 1.1064 1.1055 1.1064 1.1065 1.1007 1.5143 1.1002 1.1055 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 14 6 6 6 7 7 20 1 1 1 5 5 9 5 5 5 8 8 23 7 7 7 10 10 25 6 6 11 8 8 8 16 16 27 9 9 13 9 9 15 2 2 11 3 3 13 12 12 14 10 10 10 32 32 33 2 2 2 3 3 35 1 1 4 18 18 18 37 37 38 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 18 17 17 7 20 21 20 21 21 5 9 22 9 22 22 8 23 24 23 24 24 10 25 26 25 26 26 11 12 12 16 27 28 27 28 28 13 29 29 15 30 30 11 14 14 13 15 15 14 31 31 32 33 34 33 34 34 3 35 36 35 36 36 4 19 19 37 38 39 38 39 39 116.6141 105.0577 104.9988 113.9103 109.1743 107.7002 109.6789 109.642 106.4534 104.4558 108.8742 106.4386 116.1647 111.1683 109.1959 114.463 109.7387 107.9897 109.289 108.6723 106.3656 112.7021 110.1018 109.3959 108.7285 109.2604 106.4547 120.6209 119.2474 120.1248 112.9574 109.1219 109.1165 109.6018 109.5494 106.2722 117.2548 121.7015 121.0399 122.0087 118.8069 119.1653 127.5204 110.2287 122.221 110.4456 127.8763 121.6585 116.7289 121.7852 121.4848 110.9595 111.517 111.0113 107.8105 107.592 107.7803 107.5294 109.0708 109.0677 108.9147 108.9896 113.1176 123.6273 110.4448 125.9222 109.7359 109.1866 110.9469 108.5486 110.6184 107.7397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 6 6 17 17 13 13 13 17 17 14 14 14 7 7 7 20 20 20 21 21 21 6 6 6 20 20 20 21 21 21 1 1 5 5 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 6 6 12 12 6 6 11 11 8 8 8 27 27 27 28 28 28 9 9 29 29 9 9 30 30 2 2 11 11 3 3 13 13 1 1 1 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 6 6 6 18 18 13 13 17 17 17 14 14 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 19 5 9 22 4 19 11 14 3 35 36 13 15 2 35 36 1 9 22 1 9 22 1 9 22 8 23 24 8 23 24 8 23 24 11 12 11 12 11 12 10 25 26 10 25 26 10 25 26 16 27 28 16 27 28 16 27 28 13 29 13 29 15 30 15 30 32 33 34 32 33 34 32 33 34 2 14 2 14 14 31 14 31 3 15 3 15 12 31 12 31 37 38 39 37 38 147.8626 -87.4305 30.1608 -3.5069 175.6753 173.8997 -8.0726 12.8194 -105.1426 130.8686 7.9896 -173.6194 -12.7893 105.2736 -130.8891 -178.9635 61.1119 -64.5566 58.0689 -61.8558 172.4757 -57.1293 -177.0539 57.2776 62.0419 -61.2434 -176.7907 -175.2662 61.4485 -54.0989 -58.7127 178.002 62.4546 -73.8955 105.1474 43.6142 -137.3429 170.2746 -10.6825 173.5224 -64.8944 51.7618 -62.9506 58.6326 175.2888 52.7318 174.315 -69.0288 -179.9403 57.8865 -57.838 57.7009 -64.4723 179.8032 -58.1031 179.7237 63.9992 178.8263 -0.4727 -0.2082 -179.5072 -179.3777 -0.9806 -0.33 178.0672 59.75 179.9552 -59.8427 -178.3463 -58.141 62.0611 -62.1091 58.0961 178.2982 178.3372 0.5248 -2.3589 179.8288 0.5419 -179.8449 -177.8498 1.7635 0.0454 -178.4626 178.1963 -0.3116 -178.4572 1.9282 -0.2285 -179.843 158.6215 -82.5181 36.0789 -22.2193 96.641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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25.5727 -13.7519 -14.2746 10.0746 -16.1452 -19.3752 19.8819 -5197.5338 -2507.1426 -696.7685 -10.5694 189.1852 196.6263 -21.6759 229.3122 -15.2050 -1354.0792 -1076.1203 -596.9443 83.3351 44.9583 51.5256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:16,19,10,8,7,5,12,15,11,17,18,9,6,14,13,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:39OOOO1CCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s8;s9;s9;s2s11;s3s13;s12s14;s10;s2s3;s1s4;s18;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554142 0.000000 6.368141 2.399022 0.000000 2.338514 6.779063 6.790855 0.000000 2.417413 5.470156 6.534109 4.138641 0.000000 1.521031 5.079952 5.724039 2.793080 1.537205 0.000000 3.849057 5.672658 6.579159 5.200214 1.548226 2.586352 0.000000 4.507824 6.763363 7.222830 5.214100 2.602667 3.163686 1.547001 0.000000 2.474512 3.771145 4.203628 3.391026 2.595730 1.520863 3.168435 3.839952 0.000000 6.017701 7.464402 7.823836 6.674320 3.970769 4.623186 2.574509 1.545694 5.046484 0.000000 3.179706 2.523485 3.648024 4.576227 3.085671 2.562388 3.590903 4.650823 1.428272 5.687493 0.000000 3.442400 4.183348 3.761535 3.406660 3.781727 2.535408 4.078216 4.313485 1.417355 5.365909 2.465938 0.000000 4.411896 1.420471 2.324810 5.458392 4.428163 3.815356 4.699279 5.647206 2.408784 6.486731 1.392898 2.777526 0.000000 5.020231 2.323970 1.417769 5.469735 5.210457 4.321437 5.351608 5.974644 2.801177 6.732919 2.456393 2.398915 1.412613 0.000000 4.662558 3.647564 2.527541 4.589668 4.986665 3.860706 5.123614 5.417486 2.483218 6.241960 2.887926 1.421722 2.452274 1.395840 0.000000 6.956593 8.712616 8.760327 7.169208 5.175793 5.599759 3.956169 2.575865 6.069003 1.544057 6.908553 6.118645 7.650334 7.683880 6.980490 0.000000 6.605936 1.486114 1.488139 7.452097 6.700518 6.109901 6.823579 7.734173 4.658912 8.347453 3.671687 4.643738 2.307185 2.305791 3.674651 9.464119 0.000000 1.398714 6.376527 6.806477 1.253273 3.652363 2.485171 4.972861 5.321242 3.231244 6.845908 4.144849 3.713158 5.170541 5.486341 4.892290 7.559773 7.222608 0.000000 2.393565 7.077317 7.678393 2.467913 4.753718 3.810211 6.208286 6.694518 4.469175 8.233696 5.089203 5.019658 6.047041 6.466785 6.041047 8.987497 7.925421 1.514285 0.000000 2.614187 5.011453 6.446030 4.724647 1.106875 2.169299 2.185485 3.543437 2.867401 4.751435 2.839700 4.234227 4.185631 5.216720 5.274904 6.082152 6.366425 3.998860 4.850025 0.000000 2.583416 6.521989 7.582092 4.180663 1.107240 2.150338 2.185281 2.846754 3.510869 4.242837 4.110773 4.604393 5.477834 6.231837 5.904009 5.289677 7.762427 3.659896 4.634427 1.773530 0.000000 2.117343 5.908130 6.195822 2.371940 2.192692 1.104128 2.895226 2.891392 2.153226 4.368904 3.455987 2.592317 4.559111 4.781241 4.011549 5.073311 6.794057 2.539141 4.016962 3.094350 2.482559 0.000000 4.204788 4.810813 5.676906 5.527869 2.187175 2.851667 1.108109 2.180290 2.857425 2.840567 3.024905 3.679615 3.915808 4.549004 4.481352 4.268324 5.902447 5.334479 6.589780 2.530408 3.100765 3.286028 0.000000 4.582177 6.225047 7.375110 6.135425 2.164969 3.516482 1.108887 2.172847 4.147480 2.750548 4.335204 5.146011 5.431592 6.223208 6.133113 4.204019 7.462333 5.789474 6.901778 2.456137 2.510625 3.891977 1.774820 0.000000 4.293546 6.530265 6.657588 4.573350 2.902910 2.883988 2.191583 1.109200 3.372407 2.172666 4.412325 3.524411 5.294691 5.389263 4.633472 2.792719 7.349061 4.895466 6.360877 3.910247 3.268355 2.358542 2.511654 3.095078 0.000000 4.523142 7.613683 8.137098 5.137998 2.791708 3.424910 2.183413 1.110448 4.442315 2.180510 5.344332 4.969045 6.463187 6.830392 6.201433 2.804760 8.637563 5.232204 6.524999 3.789869 2.584095 3.011047 3.095372 2.563115 1.777976 0.000000 6.295284 6.859517 7.124278 6.993603 4.278762 4.818842 2.797344 2.177699 4.904239 1.109081 5.383228 5.127969 5.980336 6.160985 5.783346 2.182472 7.645955 7.167143 8.578057 4.931381 4.794287 4.686122 2.610639 3.046522 2.526602 3.093695 0.000000 6.461706 7.904082 8.526410 7.379843 4.212062 5.167017 2.797005 2.177873 5.698575 1.109410 6.177034 6.213083 7.041513 7.458043 7.104105 2.182041 8.896403 7.407771 8.708133 4.845949 4.364743 5.050275 3.181077 2.512087 3.087958 2.532057 1.774933 0.000000 3.185979 2.828326 4.492524 5.036631 2.859371 2.803028 3.508748 4.819361 2.207999 5.862916 1.092987 3.466005 2.169057 3.447576 3.980786 7.205906 4.206549 4.367768 5.131515 2.239775 3.820981 3.853987 3.073762 4.018836 4.818688 5.419386 5.637556 6.167239 0.000000 3.586871 5.277191 4.682605 2.908462 4.045300 2.713055 4.330790 4.206514 2.168614 5.291015 3.449637 1.094795 3.871808 3.394452 2.176448 5.797918 5.679656 3.557527 4.956785 4.712954 4.673096 2.309688 4.141393 5.437670 3.255164 4.715277 5.201113 6.221705 4.363741 0.000000 5.525112 4.499233 2.843322 5.051122 5.921107 4.737623 5.974089 6.055536 3.477624 6.772250 3.980527 2.202627 3.447808 2.176060 1.092617 7.315672 4.220563 5.557540 6.700681 6.298987 6.786211 4.696654 5.346915 7.008675 5.159886 6.827580 6.286664 7.715368 5.073349 2.531083 0.000000 7.009383 9.417680 9.554465 7.155180 5.313525 5.792577 4.280462 2.842023 6.504054 2.197856 7.428329 6.631090 8.302669 8.395918 7.634681 1.106449 10.243028 7.540201 8.905293 6.267404 5.194734 5.184006 4.830894 4.448944 3.155608 2.617876 3.108431 2.547744 7.656058 6.210963 7.993273 0.000000 7.993031 9.326146 9.339802 8.249732 6.108945 6.604825 4.773108 3.539207 6.972063 2.204196 7.708677 6.991642 8.355892 8.366153 7.729036 1.105529 10.028184 8.637326 10.068446 6.942525 6.259676 6.132634 4.966361 4.876229 3.809202 3.820548 2.530795 2.529865 7.992981 6.723224 8.016832 1.787375 0.000000 6.857368 8.556127 8.320809 6.755485 5.368795 5.484362 4.282410 2.843526 5.818282 2.198485 6.780412 5.622359 7.420163 7.262505 6.417559 1.106414 9.172700 7.304463 8.779357 6.336005 5.564510 4.829683 4.475343 4.774520 2.607016 3.168807 2.548806 3.108651 7.235513 5.183197 6.617069 1.785601 1.787003 0.000000 6.878094 2.123061 2.122826 7.661525 7.298812 6.608622 7.607759 8.552630 5.195844 9.277001 4.216324 5.179701 2.939082 2.937167 4.217121 10.391050 1.106483 7.377362 7.894965 6.906250 8.313086 7.316304 6.759043 8.260347 8.139152 9.394578 8.632324 9.830483 4.687264 6.183032 4.699204 11.123681 11.006178 10.075455 0.000000 7.512378 2.118717 2.119485 8.424408 7.342972 6.900430 7.279390 8.187842 5.465930 8.622965 4.441568 5.451906 3.120326 3.118219 4.445307 9.748126 1.100739 8.208064 8.956586 6.988951 8.431503 7.579048 6.278559 7.828990 7.864273 9.154210 7.821097 9.121417 4.890388 6.477779 4.905553 10.596953 10.206134 9.495216 1.841824 0.000000 3.309921 8.042781 8.445482 2.650779 5.604677 4.610898 7.009086 7.313654 5.307504 8.849938 6.059790 5.664669 6.968321 7.245843 6.679695 9.455542 8.800076 2.151447 1.100214 5.819783 5.379428 4.596868 7.444869 7.728166 6.911294 7.049510 9.255664 9.366311 6.180397 5.423221 7.212056 9.295581 10.553813 9.185318 8.738190 9.850213 0.000000 2.837314 6.588977 7.184460 3.031919 5.225050 4.204522 6.660767 7.280241 4.513415 8.791370 4.911770 5.016967 5.682984 6.095214 5.824071 9.624532 7.345418 2.148396 1.105525 5.166524 5.297607 4.566437 6.881529 7.376267 6.904986 7.250678 9.014603 9.290045 4.981837 5.118937 6.481385 9.645145 10.683221 9.380545 7.184683 8.405543 1.790670 0.000000 2.518013 7.350938 8.252352 3.283364 4.625119 4.020842 6.151942 6.763897 4.864895 8.299320 5.333362 5.653818 6.413049 7.031355 6.730008 9.136847 8.348102 2.167628 1.101387 4.580498 4.355970 4.363007 6.630120 6.690164 6.608284 6.510440 8.705229 8.639846 5.149595 5.672200 7.487754 8.994536 10.205710 9.059740 8.340354 9.338936 1.810234 1.782479 0.000000 0.3507111 0.2418271 0.1709435 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= 222 223 224 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10482 LenP2D= 33238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.927494233080 -882.957686373850 -0.030192140770 -883.211488662832 -0.253802288982 -882.203621746851 1.007866915981 -883.223196763237 -1.019575016387 -883.333355379411 -0.110158616174 -883.335363355560 -0.002007976149 -883.335736361631 -0.000373006071 -883.335827186747 -0.000090825116 -883.335838472998 -0.000011286251 -883.335879298914 -0.000040825917 -883.335880215772 -0.000000916858 -883.335879944231 0.000000271541 -883.335880408893 -0.000000464662 -883.335880434348 -0.000000025455 -883.335880435649 -0.000000001301 -883.335880435783 -0.000000000134 -883.335880435804 -0.000000000021 -883.335880436 18 8.799403600011e+02 -4.935668086162e+03 1.735556088789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37473714e-01 -2.02042258e-01 -7.33530111e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003688795 0.000851775 -0.017411222 0.007514177 0.007966980 -0.012025532 0.007542757 -0.013056915 0.008119213 -0.019815735 -0.001675121 0.066518992 -0.001815074 -0.001586085 -0.008320778 -0.004162246 0.001702141 -0.000600225 -0.000666441 -0.001573338 -0.005495594 0.001014886 -0.003528026 -0.000947427 -0.007795723 0.006616341 0.001232733 -0.000686922 -0.000190053 0.000705436 -0.005031979 0.003724411 -0.002311487 -0.003937831 -0.006257720 0.007766618 -0.004439335 -0.012032022 0.013357858 -0.002307838 0.013415807 -0.011617726 -0.005259252 -0.002881366 0.005205744 -0.004152113 -0.003918794 0.002384124 0.006416618 -0.001979585 -0.001776034 0.014883387 0.003812136 -0.047738902 0.007428005 0.018597354 -0.006453900 0.002368859 0.000126212 0.002555221 -0.001055755 -0.001089076 0.002954239 0.004528067 -0.002588354 -0.006493807 0.000198773 0.000400264 0.000738912 -0.001590743 0.000295351 0.000572984 -0.000282213 -0.001262892 0.001633611 -0.001132119 0.000345287 -0.001571306 0.001458877 0.000059066 0.000376873 0.000089774 0.000706146 -0.001346514 0.000723428 0.001670619 -0.001549432 -0.002786880 0.001463972 0.001695354 0.000801461 -0.003382606 0.002929134 -0.003735986 0.004828864 -0.002971625 -0.004162279 -0.005293619 0.001729233 0.003265979 0.002222870 0.005368841 0.006938857 -0.002742512 -0.002563064 0.007600246 -0.001837864 -0.001615494 -0.001089719 0.001007624 0.002655221 0.000834016 0.000054815 0.002829759 -0.001390781 -0.002992085 0.001479968 0.066518992 0.009391729 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.348928481111 -883.348938556094 -0.000010074983 -883.348938312811 0.000000243283 -883.348938584493 -0.000000271682 -883.348938586799 -0.000000002306 -883.348938587418 -0.000000000619 -883.348938587422 -0.000000000004 -883.348938587446 -0.000000000024 -883.348938587 8 8.790775841719e+02 -4.913963631569e+03 1.725287472381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814584 -18.813691 -18.797738 -18.755242 -10.025777 -10.020890 -9.973969 -9.973207 -9.959820 -9.920109 -9.918046 -9.917583 -9.910807 -9.904784 -9.898620 -9.891986 -9.887920 -9.887407 -9.878394 -1.031860 -0.997981 -0.948163 -0.922393 -0.793814 -0.741059 -0.713128 -0.693531 -0.686024 -0.677488 -0.641316 -0.618711 -0.587339 -0.568760 -0.558240 -0.526375 -0.511796 -0.503165 -0.476296 -0.468981 -0.462601 -0.446351 -0.432704 -0.422485 -0.412780 -0.405405 -0.399908 -0.394580 -0.389154 -0.372766 -0.370925 -0.362155 -0.358607 -0.354141 -0.346533 -0.342121 -0.337127 -0.327345 -0.320829 -0.314133 -0.311319 -0.307048 -0.299716 -0.288481 -0.279038 -0.276369 -0.274982 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0.943013 0.961972 0.971062 0.990018 1.009810 1.014223 1.025176 1.041775 1.056940 1.065242 1.076874 1.081613 1.087818 1.092722 1.096403 1.118737 1.128900 1.144867 1.156866 1.175823 1.188448 1.193045 1.207408 1.220875 1.263298 1.285858 1.316560 1.356980 1.387160 1.463452 1.474710 1.661909 1.735538 1.751540 1.759067 22.291635 22.373859 22.452901 22.499646 22.532571 22.559483 22.585912 22.611772 22.617042 22.643699 22.660388 22.672673 22.683159 22.709847 22.777454 41.522191 41.528049 41.534233 41.542426 29.116394 29.116415 29.115642 29.117206 15.958341 15.959622 15.953887 15.953643 15.958444 15.955013 15.954834 15.953727 15.955013 15.954950 15.956807 15.958021 15.958954 15.958151 15.957711 2.305510 2.480727 2.815433 2.800310 1.566828 1.485704 1.466952 1.675766 1.631957 1.447611 1.585964 1.667509 1.617550 1.589257 1.723765 1.449254 1.398979 1.640306 1.594827 1.299055 1.377226 1.462904 1.621712 1.072218 1.339890 1.259839 1.641147 1.386405 1.353457 1.158048 1.342384 1.375491 1.155063 1.416115 1.458463 1.281787 1.262893 2.282084 1.634437 1.682738 2.189394 1.441943 1.496112 1.291889 1.294106 1.490945 1.251434 1.309165 2.293734 1.609747 2.304311 1.945670 1.678461 2.085991 1.806496 2.133782 2.406696 2.044330 2.014366 1.151872 1.308233 1.525449 1.260658 1.213190 1.162710 1.637623 1.352325 1.054090 1.218655 1.139413 1.300297 1.269340 1.302342 1.311771 1.303055 1.191509 1.284023 1.505696 1.311687 1.080700 2.185875 1.582870 1.250083 1.706203 1.267714 1.325441 1.476522 1.187256 1.614502 1.467065 1.473665 1.527432 1.602359 1.269370 1.291621 1.423194 1.445556 1.580710 1.364195 1.399620 1.477192 1.611794 1.566742 1.341319 1.855722 1.639755 1.411467 1.720927 1.578154 1.734560 2.033510 2.174582 2.062505 2.109084 1.851816 2.187466 1.678892 1.921112 1.851688 2.168162 2.112801 2.322388 2.044808 2.013916 2.045664 2.314907 2.200994 2.418825 2.383047 1.849581 2.087591 2.256352 1.862158 2.127075 2.800023 3.215866 2.103807 2.704261 2.075561 2.129907 2.210908 2.395546 2.416584 2.532320 2.384026 2.435925 2.546931 2.650962 2.592668 2.812529 2.592641 2.839829 2.994470 2.795792 2.777926 3.017119 2.752122 2.925470 2.820266 2.990320 2.857663 2.848611 2.772037 2.840301 2.931184 2.791363 2.731947 2.734410 2.687518 2.625473 2.786249 2.713562 2.721001 2.908552 2.778469 2.716869 2.798217 2.753798 2.593454 2.711495 2.712034 2.749881 2.951401 2.874672 2.826845 2.801405 2.946860 2.827795 5.138982 5.261823 5.319928 5.430026 57.406335 57.405828 57.393018 57.417309 57.411456 57.407587 57.409576 57.387801 57.404232 57.397310 57.389214 57.380371 57.371822 57.399747 57.383968 105.847260 105.846320 105.843065 105.838645 8.790775841719D+02 PT6427.600S Sat Dec 9 08:05:22 2017 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.291511 -0.253854 -0.247565 -0.216538 -0.451861 -0.201153 -0.389759 -0.357772 0.548962 -0.348500 -0.497896 -0.448742 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22.45290 22.49965 22.53257 22.55948 22.58591 22.61177 22.61704 22.64370 22.66039 22.67267 22.68316 22.70985 22.77745 41.52219 41.52805 41.53423 41.54243 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81458 -18.81369 -18.79774 -18.75524 -10.02578 -10.02089 -9.97397 -9.97321 -9.95982 -9.92011 -9.91805 -9.91758 -9.91081 -9.90478 -9.89862 -9.89199 -9.88792 -9.88741 -9.87839 -1.03186 -0.99798 -0.94816 -0.92239 -0.79381 -0.74106 -0.71313 -0.69353 -0.68602 -0.67749 -0.64132 -0.61871 -0.58734 -0.56876 -0.55824 -0.52637 -0.51180 -0.50316 -0.47630 -0.46898 -0.46260 -0.44635 -0.43270 -0.42248 -0.41278 -0.40541 -0.39991 -0.39458 -0.38915 -0.37277 -0.37092 -0.36215 -0.35861 -0.35414 -0.34653 -0.34212 -0.33713 -0.32735 -0.32083 -0.31413 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13246 0.85921 0.95366 0.90949 1.22013 1.01793 1.16217 0.44169 0.23624 0.33536 1.13242 0.85925 0.95403 0.91034 1.06569 1.20975 1.12927 0.26143 0.37751 0.36855 1.13242 0.85925 0.95451 0.90998 1.11402 1.21708 1.07307 0.31395 0.40141 0.28445 1.13253 0.85917 0.97460 0.86144 1.05083 1.25888 1.06750 0.38486 0.42049 0.24662 1.17428 0.81417 0.72172 0.66273 0.89724 0.89098 0.87829 0.18631 0.12684 0.13826 1.17446 0.81390 0.74062 0.65323 0.88343 0.70092 0.95933 0.10487 0.00664 0.18823 1.17429 0.81422 0.72188 0.63157 0.89570 0.87098 0.88991 0.11090 0.12026 0.12153 1.17431 0.81426 0.72490 0.61100 0.88537 0.88108 0.88628 0.12380 0.11906 0.13717 1.17436 0.81398 0.75247 0.39586 0.85265 0.83059 0.91136 -0.04477 0.06997 -0.35497 1.17431 0.81428 0.72405 0.61114 0.88593 0.87875 0.88516 0.11995 0.13669 0.12233 1.17429 0.81402 0.74362 0.56761 0.86124 0.83261 0.94937 0.14802 0.20023 0.21840 1.17438 0.81406 0.75118 0.56976 0.85967 0.82450 0.92738 0.20543 0.18324 0.11974 1.17438 0.81391 0.77036 0.32436 0.85836 0.86815 0.83785 0.05557 0.10755 -0.00486 1.17439 0.81393 0.77232 0.33231 0.80080 0.80310 0.95630 0.05827 0.12032 0.00968 1.17432 0.81413 0.74631 0.54426 0.86264 0.83930 0.93314 0.10986 0.17029 0.13984 1.17426 0.81436 0.72475 0.68548 0.89697 0.91670 0.88580 0.19475 0.22848 0.17376 1.17462 0.81399 0.77714 0.61977 0.85894 0.97414 0.65909 0.08919 0.18048 0.05726 1.17470 0.81405 0.81438 0.21885 0.74496 0.85350 0.82327 0.13984 0.05402 0.06225 1.17417 0.81433 0.72759 0.71328 0.92125 0.87711 0.94599 0.20478 0.16291 0.21422 0.51473 0.26696 0.51196 0.27061 0.51344 0.21670 0.51296 0.27172 0.51370 0.29736 0.51507 0.28725 0.51319 0.29692 0.51384 0.28726 0.51394 0.29472 0.51112 0.23016 0.51290 0.22830 0.51086 0.23685 0.51090 0.27938 0.51135 0.27269 0.51069 0.27836 0.51421 0.25284 0.51468 0.24402 0.50516 0.25119 0.50221 0.24877 0.50502 0.24811 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.268358 -0.268248 -0.260136 -0.256928 -0.490823 -0.225621 -0.351227 -0.357219 0.598488 -0.352576 -0.509401 -0.429344 0.194375 0.158575 -0.334101 -0.695312 -0.204608 0.300195 -0.755624 0.218311 0.217421 0.269854 0.215317 0.188948 0.197673 0.189898 0.198898 0.191339 0.258721 0.258802 0.252286 0.209724 0.215963 0.210955 0.232953 0.241301 0.243646 0.249022 0.246863 0.00000 2.43034733e-01 -1.66734573e-01 -6.93845096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6177 -0.4238 -1.7636 1.9161 -102.6754 -108.6239 -118.2099 -1.1511 -0.0783 -4.1650 7.1610 1.2125 -8.3735 -1.1511 -0.0783 -4.1650 103.6996 51.2141 5.1516 44.5536 -15.5970 -21.7037 11.9345 -9.4860 -25.3081 13.8627 -4534.5743 -2835.9664 -867.5425 -64.4778 -22.5037 86.9439 -54.3303 89.8553 -115.8592 -1235.9196 -996.7233 -744.2252 47.8797 -20.3890 46.2934 0 -883.3489386 5.116E-9 9.485E-6 5.3240196,0.9014576,-6.2254772,-0.855814,-0.0582112,-3.0965414 C01 [X(C15H20O4)] 0.2430347 -0.1667346 -0.6938451 @ 0.000005103 -0.000011050 -0.000020332 0.000014034 0.000039306 0.000009280 0.000017709 0.000034891 -0.000000634 -0.000017320 0.000005077 -0.000017650 -0.000002224 -0.000007769 -0.000008322 0.000001873 -0.000005431 0.000011711 -0.000002126 0.000000107 -0.000004218 0.000003141 -0.000001072 -0.000003428 -0.000004842 0.000008223 -0.000003837 0.000000744 -0.000005861 -0.000002897 0.000004886 -0.000001102 -0.000001855 0.000001877 0.000006980 0.000004572 -0.000009230 -0.000017216 0.000016785 -0.000017478 -0.000004563 -0.000010845 0.000001013 -0.000001758 0.000004225 0.000001131 -0.000003954 -0.000005906 0.000008880 0.000000995 0.000017993 0.000008756 0.000006850 0.000045602 0.000012757 -0.000002464 0.000005088 0.000003567 0.000000456 -0.000001839 -0.000000340 -0.000004639 -0.000000069 0.000000281 -0.000000665 -0.000000827 0.000001346 0.000000542 0.000000133 0.000001841 -0.000003221 -0.000004303 0.000000413 -0.000000913 -0.000001288 0.000000775 -0.000003626 -0.000004976 0.000003240 -0.000003262 -0.000002840 0.000003638 -0.000003900 -0.000005012 0.000000005 0.000002991 0.000002337 -0.000005364 -0.000000702 0.000002084 -0.000003276 0.000001951 0.000002649 0.000000187 -0.000005222 -0.000005862 0.000002017 -0.000005470 -0.000006522 -0.000000098 -0.000004218 -0.000004217 0.000000118 -0.000011386 0.000000058 0.000000920 -0.000009026 0.000002043 -0.000010319 0.000002829 0.000001086 -0.000013425 -0.000002179 -0.000011147 -0.000014208 0.000009473 0.000003180 244.15809999999988 AuxInfo=1/0/N:16,19,10,8,7,5,12,15,11,17,18,9,6,14,13,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:39OOOO1CCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s8;s9;s9;s2s11;s3s13;s12s14;s10;s2s3;s1s4;s18;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000225879 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:16,19,10,8,7,5,12,15,11,17,18,9,6,14,13,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:39OOOO1CCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s8;s9;s9;s2s11;s3s13;s12s14;s10;s2s3;s1s4;s18;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23290.inp" -scrdir="/scratch/" chk=000225879-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 000225879 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000399 0.000075 0.106184 0.027670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.564911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1426.2496317755 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:16,19,10,8,7,5,12,15,11,17,18,9,6,14,13,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:39OOOO1CCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s8;s9;s9;s2s11;s3s13;s12s14;s10;s2s3;s1s4;s18;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554141 0.000000 6.368140 2.399022 0.000000 2.338514 6.779062 6.790855 0.000000 2.417412 5.470155 6.534109 4.138641 0.000000 1.521030 5.079952 5.724039 2.793079 1.537205 0.000000 3.849057 5.672657 6.579158 5.200214 1.548227 2.586352 0.000000 4.507823 6.763363 7.222830 5.214099 2.602667 3.163687 1.547002 0.000000 2.474512 3.771145 4.203628 3.391026 2.595730 1.520863 3.168435 3.839952 0.000000 6.017701 7.464401 7.823836 6.674320 3.970770 4.623186 2.574509 1.545694 5.046483 0.000000 3.179706 2.523484 3.648024 4.576227 3.085671 2.562388 3.590903 4.650824 1.428272 5.687493 0.000000 3.442400 4.183348 3.761535 3.406660 3.781727 2.535408 4.078216 4.313485 1.417354 5.365909 2.465939 0.000000 4.411896 1.420471 2.324810 5.458391 4.428162 3.815355 4.699278 5.647206 2.408784 6.486730 1.392898 2.777526 0.000000 5.020230 2.323970 1.417770 5.469734 5.210456 4.321436 5.351607 5.974643 2.801176 6.732918 2.456393 2.398914 1.412613 0.000000 4.662557 3.647564 2.527541 4.589668 4.986665 3.860706 5.123614 5.417486 2.483218 6.241959 2.887927 1.421722 2.452274 1.395840 0.000000 6.956592 8.712616 8.760327 7.169208 5.175794 5.599760 3.956169 2.575864 6.069003 1.544056 6.908554 6.118645 7.650334 7.683879 6.980490 0.000000 6.605935 1.486114 1.488139 7.452097 6.700518 6.109901 6.823579 7.734174 4.658912 8.347453 3.671687 4.643738 2.307185 2.305792 3.674652 9.464120 0.000000 1.398714 6.376526 6.806477 1.253273 3.652362 2.485170 4.972861 5.321242 3.231244 6.845908 4.144849 3.713158 5.170541 5.486340 4.892290 7.559773 7.222608 0.000000 2.393566 7.077317 7.678393 2.467913 4.753718 3.810211 6.208286 6.694518 4.469175 8.233696 5.089203 5.019658 6.047041 6.466785 6.041046 8.987498 7.925421 1.514285 0.000000 2.614186 5.011452 6.446030 4.724646 1.106875 2.169299 2.185485 3.543438 2.867401 4.751435 2.839700 4.234227 4.185631 5.216719 5.274905 6.082153 6.366425 3.998859 4.850025 0.000000 2.583416 6.521988 7.582092 4.180662 1.107240 2.150338 2.185281 2.846754 3.510868 4.242836 4.110773 4.604393 5.477834 6.231836 5.904009 5.289677 7.762427 3.659896 4.634427 1.773530 0.000000 2.117343 5.908130 6.195822 2.371939 2.192692 1.104129 2.895227 2.891393 2.153226 4.368904 3.455987 2.592317 4.559111 4.781240 4.011549 5.073312 6.794057 2.539141 4.016962 3.094350 2.482559 0.000000 4.204788 4.810813 5.676906 5.527868 2.187176 2.851668 1.108108 2.180290 2.857425 2.840567 3.024906 3.679615 3.915808 4.549004 4.481352 4.268324 5.902447 5.334479 6.589780 2.530409 3.100765 3.286029 0.000000 4.582177 6.225046 7.375109 6.135424 2.164969 3.516482 1.108887 2.172847 4.147480 2.750549 4.335204 5.146011 5.431591 6.223207 6.133113 4.204019 7.462333 5.789473 6.901778 2.456137 2.510625 3.891977 1.774820 0.000000 4.293546 6.530264 6.657588 4.573350 2.902911 2.883988 2.191583 1.109200 3.372406 2.172666 4.412325 3.524410 5.294690 5.389263 4.633471 2.792719 7.349061 4.895466 6.360878 3.910247 3.268355 2.358543 2.511654 3.095078 0.000000 4.523142 7.613683 8.137098 5.137997 2.791709 3.424911 2.183414 1.110448 4.442315 2.180510 5.344333 4.969046 6.463186 6.830392 6.201433 2.804760 8.637563 5.232205 6.525000 3.789870 2.584095 3.011047 3.095372 2.563116 1.777977 0.000000 6.295283 6.859517 7.124278 6.993602 4.278762 4.818843 2.797344 2.177699 4.904239 1.109080 5.383228 5.127969 5.980336 6.160985 5.783346 2.182472 7.645956 7.167143 8.578057 4.931381 4.794286 4.686122 2.610639 3.046522 2.526602 3.093694 0.000000 6.461705 7.904081 8.526410 7.379843 4.212063 5.167017 2.797005 2.177873 5.698575 1.109411 6.177035 6.213083 7.041513 7.458043 7.104105 2.182041 8.896403 7.407771 8.708133 4.845949 4.364743 5.050276 3.181077 2.512087 3.087958 2.532057 1.774932 0.000000 3.185979 2.828325 4.492524 5.036631 2.859371 2.803028 3.508748 4.819362 2.207999 5.862917 1.092986 3.466005 2.169057 3.447576 3.980786 7.205907 4.206549 4.367768 5.131515 2.239776 3.820981 3.853987 3.073763 4.018836 4.818688 5.419386 5.637556 6.167239 0.000000 3.586871 5.277191 4.682605 2.908462 4.045301 2.713056 4.330791 4.206515 2.168614 5.291016 3.449638 1.094796 3.871808 3.394451 2.176448 5.797918 5.679656 3.557527 4.956785 4.712955 4.673096 2.309688 4.141393 5.437671 3.255165 4.715278 5.201113 6.221705 4.363741 0.000000 5.525112 4.499233 2.843323 5.051122 5.921107 4.737622 5.974088 6.055536 3.477623 6.772250 3.980527 2.202627 3.447808 2.176060 1.092617 7.315672 4.220564 5.557541 6.700680 6.298987 6.786211 4.696654 5.346915 7.008674 5.159886 6.827580 6.286664 7.715368 5.073349 2.531083 0.000000 7.009383 9.417680 9.554465 7.155180 5.313526 5.792577 4.280463 2.842023 6.504054 2.197857 7.428330 6.631090 8.302669 8.395918 7.634681 1.106450 10.243029 7.540202 8.905293 6.267404 5.194734 5.184006 4.830895 4.448945 3.155608 2.617876 3.108431 2.547745 7.656059 6.210964 7.993273 0.000000 7.993031 9.326146 9.339803 8.249732 6.108946 6.604826 4.773108 3.539207 6.972063 2.204197 7.708678 6.991642 8.355893 8.366153 7.729036 1.105529 10.028185 8.637326 10.068447 6.942525 6.259676 6.132635 4.966361 4.876230 3.809203 3.820548 2.530795 2.529866 7.992982 6.723225 8.016832 1.787376 0.000000 6.857367 8.556127 8.320810 6.755485 5.368795 5.484362 4.282410 2.843526 5.818282 2.198484 6.780413 5.622359 7.420163 7.262505 6.417559 1.106414 9.172701 7.304463 8.779357 6.336005 5.564509 4.829683 4.475343 4.774520 2.607015 3.168806 2.548806 3.108651 7.235513 5.183198 6.617069 1.785601 1.787003 0.000000 6.878095 2.123062 2.122826 7.661525 7.298812 6.608623 7.607759 8.552631 5.195845 9.277001 4.216324 5.179701 2.939083 2.937168 4.217122 10.391051 1.106483 7.377362 7.894965 6.906250 8.313086 7.316304 6.759044 8.260347 8.139152 9.394579 8.632325 9.830484 4.687264 6.183032 4.699204 11.123681 11.006179 10.075456 0.000000 7.512378 2.118718 2.119485 8.424408 7.342972 6.900430 7.279389 8.187842 5.465930 8.622964 4.441569 5.451905 3.120326 3.118219 4.445307 9.748126 1.100740 8.208064 8.956586 6.988951 8.431503 7.579048 6.278559 7.828990 7.864273 9.154210 7.821098 9.121417 4.890388 6.477779 4.905552 10.596954 10.206134 9.495216 1.841824 0.000000 3.309922 8.042780 8.445482 2.650779 5.604678 4.610898 7.009087 7.313655 5.307505 8.849939 6.059790 5.664670 6.968321 7.245843 6.679695 9.455542 8.800076 2.151447 1.100214 5.819784 5.379428 4.596868 7.444869 7.728166 6.911295 7.049511 9.255664 9.366312 6.180398 5.423221 7.212056 9.295582 10.553814 9.185318 8.738191 9.850213 0.000000 2.837315 6.588976 7.184459 3.031919 5.225050 4.204521 6.660767 7.280241 4.513415 8.791370 4.911769 5.016967 5.682984 6.095213 5.824071 9.624532 7.345418 2.148395 1.105525 5.166524 5.297606 4.566436 6.881528 7.376267 6.904986 7.250679 9.014603 9.290045 4.981837 5.118937 6.481384 9.645145 10.683221 9.380545 7.184683 8.405543 1.790670 0.000000 2.518013 7.350937 8.252352 3.283364 4.625118 4.020842 6.151942 6.763897 4.864895 8.299319 5.333362 5.653819 6.413049 7.031355 6.730008 9.136847 8.348101 2.167627 1.101388 4.580498 4.355970 4.363007 6.630120 6.690163 6.608284 6.510440 8.705229 8.639846 5.149595 5.672200 7.487754 8.994535 10.205710 9.059740 8.340354 9.338936 1.810235 1.782480 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:16,19,10,8,7,5,12,15,11,17,18,9,6,14,13,4,3,2,1/CRV:7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.1/rA:39OOOO1CCCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s7;s6;s8;s9;s9;s2s11;s3s13;s12s14;s10;s2s3;s1s4;s18;s5;s5;s6;s7;s7;s8;s8;s10;s10;s11;s12;s15;s16;s16;s16;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3507111 0.2418271 0.1709436 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= 11935 NPrTT= 60490 LenC2= 10482 LenP2D= 33238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.956936744870 -882.942359264250 0.014577480620 -883.182254503100 -0.239895238850 -882.416680802867 0.765573700233 -883.279018662264 -0.862337859396 -883.344328243382 -0.065309581118 -883.348571065050 -0.004242821668 -883.348767514050 -0.000196449000 -883.348798106287 -0.000030592238 -883.348802885438 -0.000004779151 -883.348832671201 -0.000029785763 -883.348832892640 -0.000000221439 -883.348832992878 -0.000000100237 -883.348833147598 -0.000000154720 -883.348833173032 -0.000000025434 -883.348833174596 -0.000000001564 -883.348833174732 -0.000000000135 -883.348833174720 0.000000000012 -883.348833175 18 8.790779856926e+02 -4.913964273428e+03 1.725287822785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037422. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.83D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 9.77D+01 1.85D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 5.80D-01 7.21D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 4.51D-04 1.58D-03. 70 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 4.41D-08 1.82D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 3.63D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 8.20D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.800 -23.337 166.588 -4.509 -1.063 158.048 317.875 -67.428 245.742 -12.415 -3.188 340.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3090S Sat Dec 9 08:18:25 2017 -18.81459 -18.81369 -18.79774 -18.75521 -10.02575 -10.02090 -9.97397 -9.97321 -9.95981 -9.92009 -9.91804 -9.91758 -9.91080 -9.90478 -9.89862 -9.89198 -9.88791 -9.88740 -9.87839 -1.03186 -0.99797 -0.94817 -0.92238 -0.79381 -0.74106 -0.71312 -0.69353 -0.68602 -0.67749 -0.64132 -0.61871 -0.58734 -0.56876 -0.55824 -0.52637 -0.51179 -0.50316 -0.47629 -0.46898 -0.46260 -0.44635 -0.43270 -0.42248 -0.41277 -0.40540 -0.39990 -0.39458 -0.38915 -0.37276 -0.37092 -0.36215 -0.35861 -0.35414 -0.34653 -0.34212 -0.33712 -0.32735 -0.32082 -0.31413 -0.31132 -0.30705 -0.29971 -0.28848 -0.27904 -0.27637 -0.27498 -0.27168 -0.25303 -0.22500 -0.22225 -0.18881 -0.04802 -0.04101 -0.03549 0.02380 0.04884 0.05947 0.06629 0.08488 0.09000 0.09543 0.09928 0.10388 0.10717 0.11915 0.12524 0.12844 0.13685 0.14037 0.14977 0.15159 0.15314 0.15732 0.16570 0.16974 0.17375 0.17571 0.17581 0.18505 0.18787 0.19059 0.19328 0.19988 0.20655 0.20998 0.21993 0.22828 0.23671 0.24092 0.24235 0.24298 0.24660 0.25469 0.26364 0.26517 0.27387 0.28000 0.28556 0.28653 0.29833 0.29963 0.31007 0.32067 0.32715 0.32980 0.33587 0.34257 0.35333 0.36314 0.37264 0.37527 0.38103 0.38441 0.39574 0.39966 0.40424 0.40809 0.42048 0.42660 0.43908 0.44124 0.44246 0.46597 0.47742 0.48619 0.49375 0.50522 0.50977 0.52021 0.53310 0.54169 0.57596 0.58428 0.60428 0.61614 0.62820 0.64803 0.65570 0.66264 0.68938 0.74206 0.74943 0.75608 0.75787 0.79056 0.80107 0.80779 0.82532 0.83991 0.84748 0.86241 0.87147 0.88589 0.89569 0.92016 0.93298 0.94302 0.96197 0.97107 0.99002 1.00982 1.01423 1.02518 1.04174 1.05693 1.06525 1.07686 1.08163 1.08782 1.09272 1.09639 1.11873 1.12888 1.14486 1.15687 1.17582 1.18845 1.19304 1.20740 1.22088 1.26332 1.28587 1.31655 1.35702 1.38718 1.46346 1.47471 1.66198 1.73555 1.75154 1.75907 22.29164 22.37389 22.45290 22.49965 22.53257 22.55948 22.58591 22.61178 22.61704 22.64370 22.66039 22.67268 22.68316 22.70985 22.77746 41.52219 41.52805 41.53425 41.54242 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 O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.268584 -0.268201 -0.260037 -0.257201 -0.491076 -0.225591 -0.351059 -0.357064 0.598734 -0.352674 -0.509700 -0.429235 0.194377 0.158546 -0.334154 -0.695136 -0.204770 0.300809 -0.755662 0.218393 0.217462 0.269828 0.215280 0.188912 0.197631 0.189835 0.198889 0.191344 0.258710 0.258785 0.252287 0.209665 0.215937 0.210906 0.233024 0.241296 0.243642 0.249003 0.246852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C C C C C C C -0.268584 -0.268201 -0.260037 -0.257201 -0.055220 0.044236 0.053133 0.030402 0.598734 0.037558 -0.250991 -0.170450 0.194377 0.158546 -0.081867 -0.058628 0.269550 0.300809 -0.016165 0.00000 2.88436539e-01 -1.59038942e-01 -6.78308277e-01 1.96800366e+02 -2.33368438e+01 1.66588395e+02 -4.50913890e+00 -1.06334941e+00 1.58047563e+02 -13.5631 -10.1130 -6.7252 -0.0001 0.0006 0.0008 12.7684 14.9095 31.4219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.4151 13.9177 31.1222 35.9051 54.2128 57.5746 64.5950 78.1761 90.8013 118.0558 128.0682 172.3841 193.9957 215.0484 225.2916 228.0732 262.2387 272.8731 335.2173 378.4057 391.7116 406.8568 433.3988 460.9003 516.3873 535.5288 567.6849 580.5108 606.8975 647.3338 676.4654 716.0208 724.8433 735.9132 770.7933 781.4546 807.6686 835.5557 837.6210 853.4257 876.9260 883.5848 900.6765 916.2933 931.2759 938.4588 970.2961 982.0828 993.2499 1041.7720 1043.6539 1055.0020 1070.1808 1076.3897 1086.5234 1111.0363 1114.2875 1127.0605 1143.9853 1187.2160 1195.1341 1202.2554 1224.4728 1248.5933 1260.7243 1268.9723 1278.5438 1287.3949 1301.6297 1330.8252 1345.2344 1347.5536 1358.4321 1364.7111 1382.7233 1386.5504 1418.8800 1442.3170 1453.4439 1456.0159 1463.3780 1466.7816 1474.4986 1475.5367 1476.6644 1477.5957 1485.4817 1486.5263 1610.5850 1628.2535 1640.2710 2955.2242 2965.5435 2972.0130 2974.3245 2989.7160 2995.7989 2999.0428 3005.3095 3017.7314 3032.3595 3043.5774 3056.9319 3068.7153 3071.4931 3098.7853 3107.7884 3139.6015 3151.4783 3171.4184 3183.0147 3.7549 4.5931 1.8718 4.6339 2.5806 1.6685 2.0682 2.4882 2.9930 3.3010 3.8020 3.4018 5.1049 2.4961 1.5654 3.2013 3.9953 4.1542 5.1041 3.6845 2.8484 3.2108 3.4979 4.0538 3.2378 3.8483 3.9276 4.5795 5.4813 4.5806 8.8824 2.4540 1.7384 1.9474 1.8267 3.4037 1.7450 4.2186 2.2718 2.2516 3.1990 1.6606 2.9297 1.8558 2.5843 1.4347 2.9146 2.0611 1.8421 1.7401 2.3526 2.9212 1.5003 2.4227 2.1201 1.8052 1.9188 1.0670 1.7047 1.7676 1.7160 2.7209 1.4265 3.4325 1.3310 1.3209 1.2856 1.1101 1.1190 1.5382 1.6130 1.6224 1.5529 1.3099 1.2438 1.2164 2.4699 4.0029 1.0597 1.0536 1.0684 1.0742 1.2465 1.0610 1.4588 1.0802 1.5346 1.0877 7.7542 8.3290 9.5536 1.0588 1.0595 1.0361 1.0601 1.0646 1.0944 1.0607 1.0380 1.1010 1.0979 1.0983 1.0943 1.1007 1.0993 1.0945 1.1105 1.1023 1.0901 1.0926 1.0960 0.0001 0.0005 0.0011 0.0035 0.0045 0.0033 0.0051 0.0090 0.0145 0.0271 0.0367 0.0596 0.1132 0.0680 0.0468 0.0981 0.1619 0.1822 0.3379 0.3108 0.2575 0.3132 0.3871 0.5074 0.5087 0.6503 0.7457 0.9093 1.1895 1.1309 2.3948 0.7413 0.5381 0.6214 0.6394 1.2246 0.6707 1.7353 0.9391 0.9662 1.4494 0.7639 1.4003 0.9180 1.3205 0.7444 1.6167 1.1712 1.0707 1.1127 1.5098 1.9157 1.0123 1.6538 1.4747 1.3129 1.4037 0.7986 1.3144 1.4679 1.4441 2.3172 1.2602 3.1529 1.2464 1.2532 1.2382 1.0840 1.1170 1.6051 1.7198 1.7358 1.6884 1.4374 1.4012 1.3779 2.9297 4.9063 1.3190 1.3160 1.3480 1.3617 1.5967 1.3610 1.8742 1.3895 1.9952 1.4161 11.8510 13.0102 15.1442 5.4480 5.4900 5.3923 5.5255 5.6064 5.7870 5.6211 5.5235 5.9074 5.9479 5.9945 6.0249 6.1071 6.1104 6.1924 6.3194 6.4016 6.3790 6.4750 6.5425 0.0134 0.0601 0.1039 0.5518 1.3558 1.5959 1.9714 13.6837 1.3434 2.2473 0.7926 0.2087 3.6218 1.4205 1.2177 2.0970 1.4137 5.0159 0.6370 4.9989 1.9046 0.5682 8.3859 8.0215 2.6289 10.9159 6.9496 3.7372 5.7879 9.3641 0.4393 12.0026 3.0534 10.8753 14.4812 4.3794 55.3606 28.0995 15.8835 5.2272 61.4128 21.5255 59.2036 34.2027 18.5429 8.5262 84.7724 61.7609 58.0671 6.4282 4.4600 15.5916 7.1984 2.7918 1.9577 4.3126 11.5987 0.7666 8.1352 9.0423 61.3675 324.6850 11.3829 181.4975 10.4491 13.6793 9.3937 5.2602 5.9222 1.7939 12.5682 34.1725 1.3303 5.8582 54.2753 11.4905 1.6971 76.5217 21.9213 21.3175 2.5041 1.6073 28.2723 5.5911 46.8777 1.7864 51.8243 15.1679 6.2196 4.0873 148.0504 5.0538 19.9105 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