Gaussian 09 GINC-KIMIK2026 CBGUSER 000241948 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.18009999999987 0 1 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24850.inp" -scrdir="/scratch/" chk=000241948.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 000241948 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 12 14 44 14 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 14 35 36 13 15 16 18 37 19 38 18 19 20 39 40 41 42 43 1.2149 1.3816 0.993 1.2072 1.5344 1.5349 1.1075 1.1075 1.5348 1.1075 1.1074 1.5327 1.1071 1.1071 1.533 1.1075 1.1076 1.5333 1.1093 1.109 1.5326 1.1087 1.1102 1.5148 1.1091 1.1092 1.4973 1.1134 1.1129 1.4943 1.4017 1.4071 1.3955 1.0901 1.3929 1.0954 1.4047 1.4057 1.4926 1.088 1.0883 1.1004 1.1003 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 14 14 35 1 1 10 12 12 15 2 2 3 13 13 18 13 13 19 18 18 19 15 15 17 16 16 17 17 17 17 41 41 42 2 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 44 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 10 13 13 15 16 16 3 11 11 18 37 37 19 38 38 19 20 20 17 39 39 17 40 40 41 42 43 42 43 43 112.8222 111.4016 109.9603 109.9579 109.8315 109.8259 105.7072 111.3375 109.8834 109.8774 109.898 109.929 105.7657 111.1324 109.8284 109.8257 110.0277 110.0317 105.8608 111.1326 109.8159 109.7744 110.0867 110.0821 105.8128 111.5981 110.5516 110.5305 109.4962 109.5214 104.9279 111.2137 110.2274 110.3438 109.8339 109.7005 105.3597 111.6502 110.0019 109.9582 109.5829 109.4866 106.0017 111.2499 110.767 110.998 108.8126 109.9921 104.8121 121.8003 120.6862 117.5129 123.3044 117.6002 119.095 119.2774 109.3428 131.3772 120.4595 120.5931 118.9472 120.6638 118.8716 120.4645 119.4045 120.728 119.8675 120.3035 119.7191 119.9774 120.0732 119.9184 120.0083 111.2228 111.3005 113.0367 106.9835 106.9857 106.9858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 44 44 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 1 1 10 10 12 12 16 16 12 12 15 15 13 13 37 37 13 13 38 38 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 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 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 14 14 5 5 5 5 5 5 5 5 5 6 6 6 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 3 11 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 1 13 1 13 1 13 2 3 2 3 2 3 15 16 15 16 18 37 18 37 19 38 19 38 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 41 42 43 41 42 43 0.3006 -179.1897 179.8991 57.9045 -58.0714 -58.0947 179.9107 63.9348 57.9016 -64.0929 179.9311 179.926 57.9422 -58.0871 57.8453 -64.1384 179.8323 -58.0002 -179.9839 63.9868 179.9834 57.9336 -58.0009 -58.0305 179.9197 63.9852 57.9837 -64.0661 179.9994 179.8775 -57.9975 57.7351 -58.2548 63.8702 179.6028 58.0104 -179.8646 -64.132 -179.8254 -57.7591 58.1974 -57.933 64.1333 -179.9102 58.3379 -179.5958 -63.6393 179.4353 -58.6775 57.7007 56.7049 178.5921 -65.0297 -57.8434 64.0438 -179.578 -176.6579 -55.4929 60.5096 61.0478 -177.7872 -61.7847 -54.3079 66.8571 -177.1404 -1.7992 177.9205 -123.9276 55.792 120.2074 -60.073 -162.1299 18.4626 75.5678 -103.8396 -38.7211 141.8714 -174.6502 5.1302 5.6269 -174.5927 179.9345 0.0745 0.1573 -179.7027 179.971 -0.1106 -0.2391 179.6793 0.0129 -179.9596 179.8751 -0.0974 0.1497 -179.9266 -179.7674 0.1562 -0.1041 179.8684 179.9688 -0.0588 0.023 -179.9006 179.9508 0.0272 119.4542 -121.3542 -0.922 -60.4726 58.719 179.1512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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= 10066 LenP2D= 31443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00198 0.00297 0.00306 0.00309 0.00311 0.00332 0.00334 0.00402 0.00765 0.00864 0.01537 0.01672 0.01930 0.02016 0.02048 0.02073 0.02088 0.02101 0.02110 0.02115 0.03222 0.03414 0.03420 0.03454 0.03461 0.03481 0.03507 0.03605 0.04024 0.04579 0.04770 0.04776 0.04786 0.04787 0.04793 0.04872 0.05152 0.05276 0.07171 0.07283 0.08264 0.08333 0.08358 0.08365 0.08418 0.08427 0.09484 0.09728 0.12104 0.12180 0.12224 0.12230 0.12272 0.12277 0.12968 0.13297 0.15032 0.15875 0.16000 0.16000 0.16002 0.16008 0.16011 0.16108 0.21329 0.21861 0.21900 0.21902 0.21917 0.21954 0.21977 0.22031 0.22318 0.22921 0.23534 0.24303 0.24948 0.25011 0.25134 0.25566 0.25946 0.28983 0.28996 0.29018 0.29101 0.29205 0.29215 0.29930 0.31607 0.31875 0.32238 0.32303 0.32479 0.32593 0.32688 0.32703 0.32719 0.32770 0.32860 0.32862 0.32864 0.32865 0.32874 0.32897 0.32903 0.32916 0.33236 0.33642 0.33700 0.33900 0.34134 0.34547 0.34954 0.35026 0.35176 0.41291 0.41612 0.43619 0.44810 0.45475 0.45809 0.47373 0.48902 0.79264 1.00132 RFO step: Lambda=-2.70681388D-09. 1 2 0.00031754 0.00000009 0.00000009 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 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.39554 2.65914 1.88209 2.36254 2.91943 2.92029 2.09763 2.09763 2.92007 2.09777 2.09774 2.91826 2.09891 2.09893 2.91825 2.09829 2.09828 2.90950 2.09148 2.09161 2.91081 2.09183 2.09181 2.89706 2.09827 2.09849 2.86422 2.09386 2.09381 2.84027 2.68320 2.68829 2.66649 2.06929 2.65551 2.06975 2.68031 2.68885 2.86731 2.07204 2.07309 2.09071 2.09047 2.08459 1.90201 1.97737 1.90869 1.90864 1.90578 1.90567 1.85359 1.97647 1.90813 1.90813 1.90651 1.90661 1.85399 1.97007 1.90481 1.90465 1.91307 1.91334 1.85427 1.96995 1.90515 1.90508 1.91275 1.91266 1.85467 1.96329 1.92026 1.92003 1.90641 1.90619 1.84377 1.95757 1.91771 1.91779 1.90909 1.90899 1.84954 1.98310 1.92191 1.92189 1.89560 1.89451 1.84114 1.97781 1.93867 1.93893 1.88081 1.88095 1.84015 2.10844 2.10173 2.07302 2.14460 2.07093 2.06765 2.12239 1.93651 2.22429 2.10426 2.10123 2.07770 2.10728 2.05744 2.11846 2.06139 2.11607 2.10573 2.11354 2.08792 2.08173 2.11225 2.08939 2.08155 1.94007 1.94033 1.94885 1.86606 1.88225 1.88285 0.00014 -3.14133 3.13995 1.00984 -1.01301 -1.01305 3.14003 1.11718 1.00993 -1.12017 3.14016 3.14005 1.00828 -1.01113 1.00824 -1.12353 3.14024 -1.01146 3.13995 1.12054 3.14136 1.00983 -1.01047 -1.01081 3.14084 1.12054 1.01028 -1.12125 -3.14155 3.13856 -1.01495 1.00932 -1.01750 1.11218 3.13644 1.01144 3.14112 -1.11780 3.14145 -1.01435 1.01412 -1.01449 1.11291 3.14138 1.01436 -3.14143 -1.11297 3.13758 -1.01486 1.00826 1.00007 3.13082 -1.12925 -1.00854 1.12221 -3.13786 -3.13991 -1.01970 1.02271 1.01097 3.13117 -1.10960 -1.00756 1.11264 -3.12813 -0.00609 3.13585 -2.15135 0.99059 2.13835 -1.00289 -3.13963 0.00209 0.99120 -2.15026 -0.98686 2.15487 3.14050 -0.00060 -0.00144 3.14064 -3.14079 0.00058 0.00032 -3.14150 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0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 -0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00008 -0.00009 0.00009 -0.00009 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00001 -0.00001 0.00009 0.00022 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00013 0.00012 0.00012 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00012 0.00009 0.00011 0.00011 0.00008 0.00010 0.00010 0.00008 0.00010 0.00003 0.00003 0.00004 0.00004 0.00004 0.00005 0.00003 0.00003 0.00005 -0.00019 -0.00015 -0.00020 -0.00018 -0.00014 -0.00019 -0.00017 -0.00014 -0.00018 0.00014 0.00010 0.00011 0.00014 0.00010 0.00011 0.00014 0.00009 0.00010 0.00014 0.00003 -0.00004 0.00010 -0.00001 -0.00008 0.00013 0.00002 -0.00005 0.00001 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00070 0.00084 0.00077 0.00090 0.00087 0.00101 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 2.39554 2.65907 1.88208 2.36256 2.91943 2.92029 2.09763 2.09763 2.92007 2.09777 2.09774 2.91825 2.09891 2.09893 2.91825 2.09829 2.09829 2.90952 2.09148 2.09160 2.91077 2.09182 2.09181 2.89704 2.09827 2.09848 2.86425 2.09388 2.09380 2.84029 2.68320 2.68829 2.66649 2.06929 2.65551 2.06975 2.68031 2.68885 2.86730 2.07205 2.07309 2.09071 2.09047 2.08459 1.90208 1.97737 1.90870 1.90864 1.90579 1.90567 1.85359 1.97648 1.90813 1.90813 1.90650 1.90661 1.85399 1.97009 1.90481 1.90464 1.91307 1.91333 1.85427 1.96996 1.90514 1.90507 1.91278 1.91265 1.85466 1.96328 1.92026 1.92004 1.90641 1.90618 1.84378 1.95756 1.91774 1.91779 1.90911 1.90901 1.84949 1.98309 1.92190 1.92189 1.89557 1.89454 1.84115 1.97782 1.93866 1.93901 1.88073 1.88103 1.84006 2.10845 2.10173 2.07301 2.14461 2.07092 2.06766 2.12241 1.93649 2.22428 2.10426 2.10123 2.07770 2.10728 2.05745 2.11845 2.06139 2.11607 2.10573 2.11355 2.08792 2.08172 2.11225 2.08939 2.08155 1.94008 1.94034 1.94886 1.86606 1.88224 1.88284 0.00023 -3.14111 3.14001 1.00991 -1.01294 -1.01298 3.14011 1.11726 1.01000 -1.12010 3.14024 3.14018 1.00840 -1.01101 1.00836 -1.12343 3.14036 -1.01134 3.14006 1.12065 3.14148 1.00992 -1.01036 -1.01070 3.14093 1.12064 1.01039 -1.12117 -3.14145 3.13859 -1.01492 1.00936 -1.01746 1.11222 3.13650 1.01148 3.14116 -1.11775 3.14126 -1.01450 1.01393 -1.01466 1.11276 3.14119 1.01418 -3.14157 -1.11315 3.13772 -1.01476 1.00836 1.00021 3.13091 -1.12915 -1.00840 1.12230 -3.13776 -3.13977 -1.01968 1.02267 1.01107 3.13116 -1.10968 -1.00743 1.11266 -3.12818 -0.00608 3.13585 -2.15131 0.99061 2.13838 -1.00288 -3.13893 0.00292 0.99197 -2.14936 -0.98599 2.15587 3.14047 -0.00062 -0.00145 3.14064 -3.14076 0.00058 0.00033 -3.14151 3.14092 -0.00023 -0.00019 -3.14135 -0.00025 3.14132 3.14159 -0.00003 -0.00003 -3.14138 3.14111 -0.00024 0.00001 -3.14155 -3.14104 0.00058 0.00012 3.14148 3.14119 -0.00065 2.09053 -2.11604 -0.01229 -1.05052 1.02610 3.12986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.003081 0.000318 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.029818e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 12 14 44 14 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 14 35 36 13 15 16 18 37 19 38 18 19 20 39 40 41 42 43 1.2677 1.4072 0.996 1.2502 1.5449 1.5453 1.11 1.11 1.5452 1.1101 1.1101 1.5443 1.1107 1.1107 1.5443 1.1104 1.1104 1.5396 1.1068 1.1068 1.5403 1.1069 1.1069 1.5331 1.1104 1.1105 1.5157 1.108 1.108 1.503 1.4199 1.4226 1.411 1.095 1.4052 1.0953 1.4184 1.4229 1.5173 1.0965 1.097 1.1064 1.1062 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 14 5 5 5 6 6 21 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 10 10 29 7 7 7 11 11 31 8 8 8 12 12 33 9 9 9 14 14 35 1 1 10 12 12 15 2 2 3 13 13 18 13 13 19 18 18 19 15 15 17 16 16 17 17 17 17 41 41 42 2 4 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 44 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 12 33 34 33 34 34 14 35 36 35 36 36 10 13 13 15 16 16 3 11 11 18 37 37 19 38 38 19 20 20 17 39 39 17 40 40 41 42 43 42 43 43 108.9771 113.2951 109.3597 109.3571 109.1933 109.1871 106.2031 113.2432 109.3281 109.3278 109.2348 109.2407 106.2257 112.8769 109.1377 109.1284 109.6108 109.6262 106.242 112.8699 109.1571 109.153 109.5926 109.5871 106.2645 112.4883 110.0227 110.0097 109.229 109.2167 105.6404 112.1606 109.8768 109.8815 109.3828 109.377 105.9707 113.6233 110.1174 110.1163 108.6096 108.5474 105.4896 113.3201 111.0774 111.0924 107.7626 107.7702 105.4329 120.8045 120.4203 118.7752 122.8768 118.6554 118.4678 121.604 110.9536 127.4424 120.5652 120.3916 119.0432 120.7383 117.8828 121.379 118.1089 121.2416 120.6495 121.097 119.6288 119.2742 121.0228 119.7132 119.2641 111.158 111.1728 111.6611 106.9176 107.8447 107.8792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 44 44 6 6 6 21 21 21 22 22 22 5 5 5 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 33 33 34 34 9 9 35 35 36 36 1 1 10 10 12 12 16 16 12 12 15 15 13 13 37 37 13 13 38 38 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 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 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 14 14 5 5 5 5 5 5 5 5 5 6 6 6 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 3 11 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 12 33 34 12 33 34 12 33 34 14 35 36 14 35 36 14 35 36 1 13 1 13 1 13 2 3 2 3 2 3 15 16 15 16 18 37 18 37 19 38 19 38 17 39 17 39 17 40 17 40 15 39 15 39 16 40 16 40 41 42 43 41 42 0.008 -179.9851 179.9056 57.8598 -58.0411 -58.0435 179.9107 64.0098 57.8645 -64.1813 179.9178 179.9117 57.77 -57.9336 57.768 -64.3737 179.9227 -57.9524 179.9059 64.2023 179.9867 57.8591 -57.8957 -57.9154 179.957 64.2022 57.8848 -64.2428 -179.9976 179.8262 -58.1522 57.8295 -58.2983 63.7234 179.7051 57.9515 179.9732 -64.0451 179.9917 -58.1177 58.105 -58.1258 63.7648 179.9876 58.1184 -179.991 -63.7682 179.7701 -58.1472 57.7689 57.2997 179.3825 -64.7014 -57.7849 64.2978 -179.7861 -179.9033 -58.4248 58.5971 57.9244 179.403 -63.5752 -57.7291 63.7495 -179.2287 -0.3489 179.6711 -123.2635 56.7565 122.5184 -57.4616 -179.8878 0.1196 56.7918 -123.2008 -56.5427 123.4647 179.9373 -0.0346 -0.0826 179.9454 -179.9538 0.0334 0.0183 -179.9946 179.9628 -0.012 -0.0104 -179.9852 -0.0138 179.9851 179.9989 -0.0022 -0.0022 -179.9886 179.9718 -0.0146 0.001 -179.9979 -179.9683 0.0328 0.0069 179.9934 179.9764 -0.0371 119.7799 -121.2387 -0.7023 -60.1886 58.7929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.457505 0.000000 11.905986 2.235531 0.000000 5.142015 7.397290 6.773043 0.000000 6.600701 6.177360 5.329865 1.534395 0.000000 4.271383 8.696782 7.820533 1.534850 2.535524 0.000000 7.627365 4.867008 4.422951 2.534504 1.534789 3.899943 0.000000 2.749130 9.925381 9.218365 2.530071 3.895884 1.532720 5.064571 0.000000 9.037052 3.685954 2.921144 3.895444 2.530224 5.065747 1.532963 6.387591 0.000000 2.389586 11.222605 10.334977 3.897261 5.071273 2.535776 6.394996 1.533250 7.601492 0.000000 10.133014 2.349739 2.467599 5.064113 3.892982 6.390388 2.529615 7.594182 1.532564 8.907998 0.000000 1.214856 12.445686 11.691970 5.051840 6.379551 3.883568 7.586336 2.521780 8.892878 1.514831 10.115941 0.000000 2.358309 13.777915 12.902136 6.408662 7.640926 5.106439 8.932682 3.903759 10.170662 2.572724 11.456052 1.494283 0.000000 11.480843 1.381621 1.207216 6.354781 5.030414 7.565710 3.858529 8.868938 2.500827 10.101299 1.497326 11.381921 12.669669 0.000000 3.635630 14.038915 12.972764 6.831576 7.868511 5.377971 9.277877 4.491231 10.375319 2.971234 11.755566 2.549047 1.401663 12.862989 0.000000 2.775417 14.925506 14.145753 7.529394 8.849346 6.335658 10.063343 5.000291 11.367624 3.846417 12.592731 2.482116 1.407057 13.857696 2.421258 0.000000 5.007160 16.413032 15.382944 9.117619 10.239714 7.721007 11.609487 6.664060 12.759590 5.221561 14.110839 4.307876 2.814877 15.253112 2.428805 2.424529 0.000000 4.785170 15.378924 14.249686 8.216787 9.216182 6.748464 10.645578 5.884798 11.707296 4.365849 13.108278 3.820180 2.428026 14.184408 1.395525 2.793419 1.404740 0.000000 4.167567 16.192165 15.325739 8.805333 10.066868 7.534424 11.336477 6.281792 12.595293 5.003633 13.863788 3.775810 2.432885 15.092374 2.799123 1.392867 1.405696 2.426574 0.000000 6.467307 17.835107 16.744616 10.578136 11.660940 9.157823 13.054457 8.143885 14.170018 6.682962 15.543679 5.800147 4.307440 16.656215 3.799381 3.788632 1.492579 2.518679 2.508680 0.000000 5.090405 7.452542 7.109453 1.107515 2.177424 2.176174 2.767622 2.758819 4.192247 4.188336 5.185680 5.166746 6.577545 6.550307 7.115442 7.615753 9.331864 8.505836 8.928157 10.806212 0.000000 5.111169 7.528263 7.001877 1.107513 2.177394 2.176101 2.766048 2.759967 4.191370 4.187777 5.185629 5.171667 6.568178 6.528403 7.120607 7.583716 9.306275 8.499905 8.890655 10.775235 1.765589 0.000000 6.905582 6.401466 5.231761 2.176444 1.107520 2.766184 2.176977 4.191265 2.761433 5.191977 4.188014 6.566019 7.731265 5.139670 7.844363 8.976695 10.221009 9.147574 10.135873 11.604479 3.094657 2.541844 0.000000 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0.26418 0.50858 0.25326 0.50864 0.25815 0.50373 0.24599 0.50419 0.24273 0.52105 0.23076 0.51095 0.21480 0.52001 0.24030 0.51923 0.24053 0.50928 0.25498 0.50944 0.25543 0.51366 0.25731 0.47373 0.15451 1.8976 -1.6269 -0.2362 2.5107 -98.0575 -128.4359 -121.6003 -19.4780 4.4825 3.2548 17.9738 -12.4047 -5.5691 -19.4780 4.4825 3.2548 159.2816 -10.0676 3.3085 59.3859 29.9768 -23.0787 -11.9630 4.4233 -0.9354 -16.5993 -18767.0547 -911.6748 -195.7734 -341.3888 356.7038 -72.1767 30.3138 39.4686 17.6158 -4263.2728 -3950.0565 -181.4689 193.6567 42.5763 31.8392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.712830 0.000000 12.088536 2.320980 0.000000 5.255547 7.548957 6.839350 0.000000 6.730734 6.319723 5.370058 1.544897 0.000000 4.352925 8.883254 7.906781 1.545349 2.581296 0.000000 7.786149 4.968547 4.446668 2.580431 1.545234 3.963691 0.000000 2.817654 10.123469 9.329120 2.574562 3.959131 1.544277 5.154983 0.000000 9.213483 3.788818 2.916204 3.958479 2.574356 5.155647 1.544269 6.497172 0.000000 2.438791 11.437261 10.448553 3.946666 5.145305 2.564011 6.490869 1.539642 7.719656 0.000000 10.320172 2.408902 2.482814 5.140096 3.943909 6.487835 2.559667 7.714637 1.540333 9.035400 0.000000 1.267664 12.694853 11.845532 5.145896 6.489579 3.943358 7.726318 2.571469 9.049402 1.533056 10.285985 0.000000 2.407377 14.035498 13.055709 6.507678 7.756855 5.175958 9.076263 3.962231 10.331077 2.612978 11.629683 1.503008 0.000000 11.704704 1.407159 1.250205 6.468127 5.127164 7.708404 3.921463 9.029028 2.553103 10.272369 1.515679 11.590161 12.883244 0.000000 3.704733 14.288437 13.095872 6.915979 7.969856 5.439819 9.402713 4.545170 10.517057 3.015543 11.909813 2.567497 1.419889 13.058830 0.000000 2.831319 15.210884 14.338048 7.662044 8.995610 6.431697 10.242454 5.087482 11.560859 3.906898 12.802091 2.516633 1.422583 14.104407 2.442430 0.000000 5.104580 16.705861 15.555320 9.253530 10.387591 7.827917 11.785681 6.766647 12.948301 5.306921 14.315220 4.367977 2.865664 15.496048 2.463770 2.461755 0.000000 4.865948 15.640005 14.379037 8.315252 9.329289 6.824698 10.782159 5.955459 11.858811 4.426543 13.273006 3.854729 2.458618 14.390107 1.411047 2.815752 1.418357 0.000000 4.236393 16.480249 15.511845 8.939408 10.213101 7.632876 11.515446 6.373741 12.786949 5.070834 14.072558 3.817460 2.458036 15.338417 2.817923 1.405235 1.422876 2.436803 0.000000 6.589071 18.146375 16.929179 10.734458 11.827232 9.285731 13.248960 8.269581 14.375132 6.791967 15.765162 5.885105 4.382965 16.915436 3.858336 3.850709 1.517315 2.558582 2.555000 0.000000 5.209030 7.630172 7.126389 1.110016 2.180776 2.179015 2.811140 2.799197 4.249761 4.233947 5.260142 5.264022 6.674781 6.646884 7.207912 7.737218 9.463592 8.608913 9.050991 10.957414 0.000000 5.216244 7.628740 7.124263 1.110018 2.180745 2.178937 2.809700 2.800552 4.248936 4.232985 5.258647 5.265859 6.673316 6.645139 7.201878 7.737883 9.458549 8.601670 9.049505 10.951332 1.775363 0.000000 7.026971 6.505806 5.333056 2.180422 1.110090 2.810292 2.179508 4.249773 2.800798 5.264220 4.233082 6.668671 7.845213 5.249593 7.935601 9.129246 10.370273 9.254164 10.289573 11.773466 3.096409 2.537314 0.000000 7.022311 6.505731 5.334908 2.180409 1.110077 2.811701 2.179575 4.249778 2.800645 5.266443 4.233108 6.668381 7.847901 5.250304 7.942918 9.129932 10.376607 9.262829 10.292306 11.780951 2.536176 3.096374 1.775732 0.000000 4.792779 9.014856 7.880560 2.178797 2.806944 1.110694 4.249439 2.183984 5.270015 2.798916 6.665843 4.231924 5.312056 7.788854 5.400257 6.619319 7.813824 6.733588 7.739471 9.227157 2.534051 3.093961 3.130002 2.579845 0.000000 4.798699 9.014610 7.880201 2.178687 2.808085 1.110707 4.249154 2.184192 5.270558 2.796428 6.665545 4.232710 5.309034 7.788559 5.391618 6.618664 7.806895 6.723847 7.736500 9.219228 3.093943 2.532658 2.579541 3.134219 1.776909 0.000000 7.753545 5.090397 4.876307 2.806731 2.178704 4.249557 1.110366 5.269336 2.183498 6.668384 2.791317 7.804397 9.195917 4.209059 9.618777 10.297880 11.950664 11.009630 11.601473 13.429671 2.580035 3.130324 3.094264 2.533914 4.440959 4.782235 0.000000 7.758054 5.090354 4.873919 2.806953 2.178650 4.248698 1.110364 5.269531 2.183425 6.666743 2.791171 7.804835 9.193762 4.207933 9.612781 10.297461 11.945244 11.002365 11.599201 13.423163 3.133005 2.578709 2.533494 3.094267 4.781722 4.438323 1.776634 0.000000 2.726707 10.192430 9.549368 2.813632 4.256463 2.186346 5.283190 1.106762 6.687007 2.172058 7.803623 2.796728 4.226189 9.166114 4.973543 5.194453 7.045372 6.353881 6.523369 8.550954 2.581989 3.132720 4.791707 4.451657 2.546434 3.102343 5.162012 5.458393 0.000000 2.737500 10.189473 9.547352 2.810943 4.255501 2.186230 5.280249 1.106830 6.685303 2.171950 7.800640 2.800309 4.225569 9.163535 4.968164 5.196192 7.041382 6.347663 6.522841 8.546218 3.126342 2.580512 4.453320 4.790862 3.102130 2.548667 5.453101 5.159197 1.763664 0.000000 9.435080 4.086852 2.846700 4.253806 2.810946 5.281856 2.184606 6.685042 1.106948 7.807800 2.174789 9.185195 10.406368 2.787948 10.503446 11.672343 12.946204 11.813326 12.856980 14.343753 4.449835 4.789174 3.130644 2.580732 5.160565 5.457578 2.544189 3.100529 6.820036 7.044157 0.000000 9.438749 4.086881 2.842707 4.253954 2.810918 5.281155 2.184660 6.685180 1.106939 7.806382 2.174708 9.185542 10.404445 2.786349 10.497951 11.671948 12.941192 11.806555 12.854911 14.337654 4.790035 4.450035 2.580866 3.130209 5.455114 5.160404 3.100616 2.544193 7.045898 6.820308 1.767749 0.000000 3.159740 11.552401 10.441150 4.245837 5.274676 2.804282 6.681155 2.186175 7.809379 1.110354 9.176436 2.160921 2.853026 10.345428 2.912570 4.193998 5.261206 4.254928 5.211223 6.686397 4.779343 4.436236 5.157035 5.456724 3.132231 2.577495 7.031317 6.801303 3.095815 2.541515 7.939852 7.737898 0.000000 3.155147 11.552183 10.439130 4.245688 5.272246 2.801342 6.680996 2.186249 7.807593 1.110472 9.176259 2.160197 2.857093 10.344486 2.922390 4.195883 5.268573 4.264846 5.215291 6.694186 4.440542 4.778370 5.448811 5.156820 2.576985 3.123349 6.805611 7.029609 2.544433 3.095875 7.737519 7.934252 1.767660 0.000000 10.326711 2.622313 3.174538 5.284820 4.258608 6.693690 2.814766 7.819714 2.197251 9.191016 1.108022 10.373485 11.750293 2.132998 12.105097 12.874690 14.475809 13.481309 14.169948 15.940843 5.463540 5.167500 4.453130 4.791625 7.043254 6.816611 3.135708 2.588814 7.949640 7.747943 3.104327 2.553880 9.293562 9.460475 0.000000 10.325437 2.620504 3.175884 5.286464 4.259837 6.695727 2.816334 7.821401 2.197423 9.193817 1.107999 10.374993 11.753674 2.133081 12.111257 12.876880 14.481789 13.488564 14.173558 15.947758 5.170727 5.463491 4.792685 4.453909 6.819514 7.044893 2.590700 3.137839 7.752685 7.947149 2.553027 3.104364 9.463349 9.297959 1.763171 0.000000 4.064793 13.514730 12.216468 6.314996 7.223891 4.786040 8.707110 4.165897 9.727783 2.651377 11.164431 2.807787 2.188226 12.248135 1.095022 3.442598 3.445827 2.165722 3.912799 4.723437 6.696883 6.688578 7.127066 7.136912 4.653079 4.640985 8.987300 8.979473 4.721261 4.713609 9.670162 9.662891 2.365859 2.379259 11.406637 11.414013 0.000000 2.466782 15.157363 14.446092 7.651690 9.076123 6.580469 10.211087 5.116999 11.603626 4.203540 12.757808 2.678624 2.163490 14.118971 3.425282 1.095265 3.461134 3.910812 2.185659 4.739124 7.630616 7.634638 9.288713 9.286359 6.868934 6.871674 10.194248 10.196646 5.080087 5.085440 11.775331 11.777372 4.634343 4.633300 12.774334 12.774468 4.337153 0.000000 5.834853 15.935224 14.539212 8.799714 9.676433 7.269304 11.174980 6.591537 12.146785 5.053605 13.606621 4.737937 3.448216 14.643100 2.173271 3.912226 2.175995 1.096479 3.432330 2.762583 9.159149 9.149453 9.526276 9.537730 7.083271 7.070619 11.459696 11.450132 7.059370 7.051072 12.043236 12.034144 4.750034 4.761761 13.862084 13.871105 2.484726 5.007247 0.000000 4.884362 17.380232 16.485198 9.831334 11.155223 8.584013 12.411760 7.256780 13.723720 6.038052 14.971414 4.685592 3.448819 16.269545 3.914949 2.169415 2.180399 3.432041 1.097031 2.754758 9.891139 9.890951 11.262042 11.263512 8.725434 8.723841 12.458348 12.457204 7.331459 7.332210 13.818513 13.817457 6.221370 6.224334 15.037761 15.040562 5.009829 2.519350 4.340534 0.000000 6.970312 18.708072 17.528171 11.273609 12.398517 9.850996 13.799482 8.787957 14.950116 7.344918 16.322648 6.362010 4.890530 17.491847 4.502786 4.207056 2.176714 3.288247 2.878782 1.106355 11.400457 11.533723 12.426277 12.304428 9.732992 9.888104 13.902744 14.010832 8.944205 9.115079 14.879085 14.979590 7.380424 7.169912 16.530217 16.440932 5.394948 4.981868 3.527932 2.817116 0.000000 6.966608 18.712026 17.536845 11.276190 12.404606 9.856670 13.802706 8.789441 14.956257 7.349340 16.326307 6.362124 4.891017 17.497617 4.509241 4.201106 2.176804 3.296650 2.869732 1.106229 11.538022 11.396151 12.307249 12.440504 9.902292 9.735662 14.016812 13.898699 9.116466 8.940183 14.992455 14.882605 7.171903 7.393019 16.437013 16.537782 5.404342 4.972641 3.541529 2.800140 1.777653 0.000000 7.236571 18.258843 16.920079 10.979931 11.963449 9.482030 13.432210 8.612695 14.471612 7.089635 15.906084 6.388028 4.901828 16.987684 4.075341 4.641558 2.180539 2.666754 3.475774 1.103117 11.265366 11.255230 11.846521 11.858161 9.348968 9.336336 13.666059 13.655966 8.967928 8.958928 14.391322 14.381748 6.879643 6.892174 16.124389 16.134182 4.744190 5.617794 2.408455 3.826225 1.785740 1.786029 0.000000 13.592165 0.995959 2.389365 8.386432 7.085743 9.665196 5.813746 10.957383 4.515815 12.228053 3.274683 13.525001 14.836261 1.970665 15.028437 16.041281 17.463514 16.360765 17.288877 18.885435 8.504334 8.502704 7.199772 7.200115 9.747537 9.747243 5.982135 5.981525 11.055998 11.053226 4.688060 4.687359 12.305904 12.305281 3.536871 3.535727 14.218341 16.024271 16.609189 18.208902 19.458472 19.463696 18.957087 0.000000 1.5626053 0.0542639 0.0525982 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= 223 225 225 226 226 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 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= 9944 LenP2D= 31087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.66D-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= 223 223 224 224 225 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -886.226876365498 -886.273112653830 -0.046236288333 -886.590606936540 -0.317494282710 -886.345909549283 0.244697387257 -886.704339088097 -0.358429538814 -886.727334832597 -0.022995744501 -886.728275506512 -0.000940673915 -886.728442803314 -0.000167296802 -886.728449596353 -0.000006793039 -886.728756272654 -0.000306676301 -886.728755698430 0.000000574224 -886.728756699578 -0.000001001147 -886.728756736255 -0.000000036677 -886.728756756429 -0.000000020174 -886.728756760965 -0.000000004536 -886.728756761069 -0.000000000104 -886.728756761074 -0.000000000005 -886.728756761 17 8.831093290529e+02 -4.746139623330e+03 1.636614078546e+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. 7.46581524e-01 -6.40069363e-01 -9.29159606e-02 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008461827 0.075103925 -0.002853347 -0.018829964 0.023237114 -0.010683551 0.008682916 -0.066457179 0.022524395 0.000495923 -0.005785934 0.000038361 -0.000271290 0.005950301 -0.000004249 0.001318453 0.005570180 0.000048441 -0.000808102 -0.005283231 -0.000352621 0.002005743 -0.000062492 -0.000618431 -0.000217385 -0.000246823 0.002963679 -0.007940436 -0.000903734 0.000368119 0.009578123 0.003637972 -0.001493319 0.010900658 -0.067097413 0.002501745 -0.004273499 0.006453714 -0.000205556 -0.009357347 0.049139867 -0.015748668 -0.008135151 -0.007746140 -0.000200706 0.002661831 0.011989085 0.000372915 0.005457259 -0.005749727 0.000118937 0.000459335 -0.003428461 -0.000240548 -0.000213733 0.004243262 0.000090834 0.011821559 -0.005138206 0.000368559 0.000085999 -0.000277737 -0.001764237 0.000095529 -0.000270531 0.001769334 -0.000172780 0.000240981 0.001746907 -0.000149374 0.000165972 -0.001847334 -0.000343098 -0.000373944 -0.002192653 -0.000356764 -0.000379408 0.002170613 0.000245854 0.000054214 -0.001873479 0.000026523 -0.000082957 0.001929398 -0.000270881 -0.001773757 0.000586387 -0.000243998 -0.001642479 -0.000289890 0.000082889 0.001409755 -0.000331136 -0.000034297 0.002062056 -0.001003665 0.000876925 -0.000364487 -0.000315234 0.000473531 -0.000346947 -0.000003443 -0.000633186 -0.003431709 -0.000861175 -0.002096612 -0.004279917 0.003246225 -0.002926071 -0.001662905 -0.000074952 -0.001942770 -0.000402461 -0.000110237 0.001742903 -0.005142941 -0.000175380 0.004883063 0.002690882 0.000432325 0.002798083 0.001865055 -0.002629578 0.002493368 0.001784208 0.002939680 -0.001675102 -0.003709721 -0.000219299 0.002167201 -0.003557306 0.001875836 0.075103925 0.012388525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -886.741887619916 -886.741935860998 -0.000048241082 -886.741936036557 -0.000000175559 -886.741936018792 0.000000017765 -886.741936274758 -0.000000255966 -886.741936278163 -0.000000003405 -886.741936278233 -0.000000000070 -886.741936278258 -0.000000000025 -886.741936278263 -0.000000000005 -886.741936278 9 8.821933591314e+02 -4.709401310993e+03 1.618781024431e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808919 -18.767328 -18.747922 -10.037794 -9.983963 -9.930163 -9.919166 -9.918648 -9.916811 -9.914075 -9.911930 -9.911558 -9.903184 -9.901626 -9.895976 -9.892062 -9.888335 -9.888121 -9.886930 -9.886535 -1.014951 -0.942374 -0.935128 -0.788865 -0.738234 -0.726643 -0.715777 -0.696519 -0.683417 -0.661516 -0.638023 -0.611020 -0.571980 -0.556058 -0.545813 -0.526098 -0.515911 -0.512049 -0.490427 -0.446050 -0.441631 -0.438914 -0.427086 -0.425043 -0.410475 -0.408298 -0.407818 -0.391206 -0.383864 -0.380563 -0.380491 -0.372936 -0.365763 -0.355655 -0.353086 -0.344149 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57.377905 57.396894 57.381060 105.854758 105.843188 105.844654 8.821933591314D+02 PT4239.400S 2018-01-18T22:04:21.000+01:00 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.185951 -0.422639 -0.204638 -0.391528 -0.392205 -0.379553 -0.376348 -0.395693 -0.387521 -0.549616 -0.495149 0.110953 0.286404 0.164166 -0.336299 -0.362730 0.467561 -0.459509 -0.371124 -0.823079 0.200694 0.200426 0.200438 0.199339 0.192044 0.193176 0.197317 0.196315 0.219378 0.217947 0.213553 0.225114 0.238160 0.233205 0.250279 0.253077 0.248190 0.274246 0.239690 0.240244 0.235737 0.235126 0.229036 0.371768 0.00000 -9.93016 -9.91917 -9.91865 -9.91681 -9.91407 -9.91193 -9.91156 -9.90318 -9.90163 -9.89598 -9.89206 -9.88833 -9.88812 -9.88693 -9.88654 -1.01495 -0.94237 -0.93513 -0.78886 -0.73823 -0.72664 -0.71578 -0.69652 -0.68342 -0.66152 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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 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 C 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 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 1.13254 0.85916 0.97567 0.86922 1.34947 1.06116 0.95401 0.45178 0.21388 0.35583 1.13238 0.85936 0.95499 0.89078 0.98715 1.18644 1.26736 0.20534 0.41488 0.51914 1.13255 0.85916 0.97807 0.85286 1.30883 1.05277 1.01247 0.45458 0.20608 0.37415 1.17430 0.81421 0.72331 0.62075 0.85789 0.87816 0.91652 0.04759 0.13922 0.21141 1.17431 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0.91788 0.73185 -0.11867 -0.22859 0.20498 1.17439 0.81401 0.75017 0.55624 0.91219 0.93448 0.76596 0.07341 0.20138 0.25272 1.17438 0.81403 0.74964 0.56608 0.93456 0.91651 0.76370 0.14798 0.04094 0.24874 1.17419 0.81432 0.72333 0.73295 0.88248 0.92478 0.92614 0.16104 0.24004 0.22744 0.51361 0.29064 0.51361 0.29076 0.51361 0.29136 0.51362 0.29126 0.51386 0.29800 0.51387 0.29814 0.51361 0.29417 0.51361 0.29423 0.51197 0.27000 0.51203 0.27072 0.51228 0.27029 0.51226 0.27020 0.50806 0.25796 0.50792 0.25777 0.50586 0.24158 0.50587 0.24153 0.51839 0.23671 0.50999 0.21406 0.51625 0.25088 0.51537 0.25104 0.50674 0.25785 0.50685 0.25811 0.51121 0.26192 0.47362 0.15145 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.222717 -0.417819 -0.231520 -0.383361 -0.384180 -0.371077 -0.369323 -0.388568 -0.375848 -0.533866 -0.488296 0.107256 0.290906 0.170669 -0.337215 -0.354150 0.442021 -0.434953 -0.356554 -0.806701 0.195758 0.195633 0.195030 0.195126 0.188135 0.187982 0.192222 0.192155 0.218029 0.217255 0.217421 0.217532 0.233977 0.234305 0.252558 0.252602 0.244898 0.275951 0.232869 0.233596 0.235419 0.235044 0.226871 0.374928 0.00000 7.72198256e-01 -7.02925968e-01 1.85688991e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9627 -1.7867 0.0472 2.6546 -95.0510 -130.4903 -121.3548 -21.5152 0.2436 0.0968 20.5810 -14.8583 -5.7227 -21.5152 0.2436 0.0968 172.2826 -12.1334 5.0536 67.4371 28.0709 1.9372 -19.8236 3.3015 2.3881 -0.5043 -19082.9195 -966.8010 -183.6191 -405.0033 -3.0212 -110.8867 6.3907 -5.3511 6.3703 -4475.9383 -4032.1451 -185.6723 1.3018 0.4545 36.0662 0 -886.7419363 3.51E-9 5.405E-6 15.3014812,-11.0467695,-4.2547117,-15.9960372,0.1811247,0.0720055 C01 [X(C17H24O3)] 0.7721983 -0.702926 0.0185689 @ 0.000001112 -0.000000488 0.000000809 0.000021667 -0.000019009 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-0.000000104 0.000000123 0.000000949 -0.000001537 -0.000000457 -0.000001096 -0.000001180 0.000005079 0.000002819 -0.000002885 -0.000003605 0.000001554 0.000000782 0.000000797 -0.000000650 0.000002018 0.000000507 -0.000005842 0.000006194 0.000000127 -0.000001084 0.000007619 0.000005922 0.000000094 0.000000465 0.000000047 0.000001379 -0.000000162 0.000000250 0.000000332 -0.000000157 -0.000000565 0.000000110 0.000000409 0.000001267 0.000000194 0.000000255 0.000000291 0.000000177 -0.000000093 -0.000000146 0.000000337 0.000000173 -0.000000223 -0.000001361 0.000004043 0.000000869 252.18009999999987 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000241948 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12432.inp" -scrdir="/scratch/" chk=000241948-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 000241948 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000029 0.000007 0.058875 0.013254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.273170e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1321.6849744868 248 576 248 75 75 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 0 252.18009999999987 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.712830 0.000000 12.088536 2.320980 0.000000 5.255546 7.548957 6.839350 0.000000 6.730733 6.319724 5.370058 1.544897 0.000000 4.352924 8.883254 7.906781 1.545349 2.581296 0.000000 7.786148 4.968547 4.446668 2.580431 1.545234 3.963691 0.000000 2.817654 10.123470 9.329121 2.574563 3.959131 1.544277 5.154983 0.000000 9.213483 3.788819 2.916204 3.958479 2.574356 5.155646 1.544269 6.497172 0.000000 2.438792 11.437261 10.448553 3.946666 5.145305 2.564011 6.490869 1.539642 7.719656 0.000000 10.320172 2.408902 2.482814 5.140096 3.943910 6.487835 2.559668 7.714638 1.540334 9.035400 0.000000 1.267664 12.694853 11.845532 5.145896 6.489579 3.943358 7.726318 2.571469 9.049402 1.533056 10.285986 0.000000 2.407378 14.035498 13.055709 6.507678 7.756854 5.175958 9.076262 3.962230 10.331076 2.612978 11.629683 1.503007 0.000000 11.704704 1.407159 1.250204 6.468127 5.127164 7.708404 3.921463 9.029028 2.553103 10.272370 1.515679 11.590161 12.883243 0.000000 3.704734 14.288438 13.095873 6.915979 7.969856 5.439819 9.402713 4.545170 10.517057 3.015542 11.909814 2.567497 1.419888 13.058831 0.000000 2.831320 15.210884 14.338049 7.662044 8.995610 6.431698 10.242454 5.087482 11.560859 3.906899 12.802092 2.516633 1.422584 14.104407 2.442430 0.000000 5.104581 16.705862 15.555320 9.253530 10.387591 7.827917 11.785681 6.766647 12.948300 5.306921 14.315220 4.367977 2.865664 15.496048 2.463769 2.461755 0.000000 4.865949 15.640006 14.379038 8.315252 9.329289 6.824699 10.782159 5.955459 11.858811 4.426543 13.273007 3.854729 2.458618 14.390107 1.411047 2.815753 1.418357 0.000000 4.236394 16.480249 15.511845 8.939408 10.213101 7.632876 11.515447 6.373741 12.786948 5.070834 14.072559 3.817460 2.458036 15.338417 2.817923 1.405235 1.422876 2.436804 0.000000 6.589071 18.146375 16.929179 10.734458 11.827232 9.285731 13.248960 8.269581 14.375132 6.791967 15.765162 5.885104 4.382965 16.915436 3.858336 3.850709 1.517315 2.558582 2.554999 0.000000 5.209030 7.630172 7.126388 1.110016 2.180776 2.179016 2.811140 2.799197 4.249760 4.233948 5.260142 5.264023 6.674781 6.646884 7.207913 7.737219 9.463592 8.608914 9.050991 10.957415 0.000000 5.216243 7.628740 7.124263 1.110018 2.180745 2.178937 2.809700 2.800552 4.248936 4.232986 5.258648 5.265859 6.673316 6.645139 7.201879 7.737883 9.458550 8.601671 9.049505 10.951332 1.775363 0.000000 7.026971 6.505806 5.333056 2.180422 1.110089 2.810292 2.179507 4.249773 2.800797 5.264221 4.233082 6.668671 7.845213 5.249593 7.935602 9.129247 10.370274 9.254165 10.289573 11.773466 3.096409 2.537314 0.000000 7.022311 6.505731 5.334908 2.180409 1.110077 2.811701 2.179575 4.249778 2.800645 5.266443 4.233108 6.668381 7.847901 5.250303 7.942918 9.129932 10.376607 9.262830 10.292307 11.780951 2.536176 3.096374 1.775731 0.000000 4.792779 9.014856 7.880560 2.178797 2.806943 1.110693 4.249439 2.183984 5.270015 2.798916 6.665843 4.231923 5.312055 7.788854 5.400257 6.619319 7.813824 6.733588 7.739471 9.227157 2.534051 3.093961 3.130002 2.579846 0.000000 4.798699 9.014610 7.880201 2.178687 2.808084 1.110708 4.249154 2.184193 5.270557 2.796428 6.665545 4.232710 5.309034 7.788559 5.391619 6.618665 7.806895 6.723847 7.736500 9.219228 3.093943 2.532658 2.579541 3.134219 1.776909 0.000000 7.753545 5.090397 4.876306 2.806731 2.178705 4.249557 1.110366 5.269337 2.183497 6.668385 2.791317 7.804398 9.195917 4.209059 9.618777 10.297880 11.950665 11.009630 11.601473 13.429671 2.580035 3.130324 3.094264 2.533914 4.440959 4.782235 0.000000 7.758054 5.090355 4.873919 2.806953 2.178650 4.248698 1.110364 5.269531 2.183425 6.666743 2.791172 7.804834 9.193761 4.207934 9.612781 10.297461 11.945244 11.002365 11.599201 13.423163 3.133004 2.578708 2.533493 3.094267 4.781721 4.438322 1.776634 0.000000 2.726707 10.192430 9.549368 2.813632 4.256462 2.186346 5.283189 1.106762 6.687007 2.172058 7.803623 2.796728 4.226189 9.166114 4.973544 5.194453 7.045372 6.353881 6.523369 8.550954 2.581989 3.132720 4.791707 4.451658 2.546434 3.102343 5.162013 5.458392 0.000000 2.737500 10.189473 9.547352 2.810943 4.255501 2.186230 5.280248 1.106830 6.685303 2.171950 7.800640 2.800309 4.225569 9.163535 4.968164 5.196193 7.041382 6.347663 6.522841 8.546218 3.126342 2.580512 4.453320 4.790862 3.102129 2.548667 5.453101 5.159197 1.763664 0.000000 9.435080 4.086853 2.846700 4.253806 2.810947 5.281856 2.184606 6.685042 1.106948 7.807800 2.174789 9.185195 10.406367 2.787948 10.503446 11.672343 12.946204 11.813326 12.856980 14.343753 4.449835 4.789175 3.130643 2.580732 5.160565 5.457578 2.544188 3.100529 6.820036 7.044157 0.000000 9.438749 4.086881 2.842707 4.253954 2.810918 5.281155 2.184660 6.685180 1.106939 7.806382 2.174708 9.185542 10.404445 2.786349 10.497951 11.671948 12.941192 11.806556 12.854911 14.337655 4.790035 4.450035 2.580866 3.130209 5.455115 5.160404 3.100615 2.544194 7.045898 6.820308 1.767749 0.000000 3.159740 11.552401 10.441150 4.245836 5.274675 2.804281 6.681155 2.186174 7.809378 1.110354 9.176436 2.160920 2.853026 10.345428 2.912571 4.193999 5.261207 4.254929 5.211224 6.686398 4.779343 4.436235 5.157035 5.456724 3.132230 2.577494 7.031317 6.801302 3.095815 2.541514 7.939852 7.737898 0.000000 3.155148 11.552184 10.439131 4.245688 5.272246 2.801342 6.680996 2.186249 7.807593 1.110471 9.176260 2.160197 2.857093 10.344486 2.922390 4.195883 5.268572 4.264847 5.215291 6.694185 4.440543 4.778370 5.448812 5.156821 2.576985 3.123350 6.805612 7.029609 2.544434 3.095876 7.737519 7.934252 1.767660 0.000000 10.326710 2.622314 3.174538 5.284820 4.258607 6.693690 2.814765 7.819714 2.197251 9.191015 1.108022 10.373484 11.750292 2.132999 12.105097 12.874690 14.475809 13.481309 14.169947 15.940843 5.463539 5.167499 4.453129 4.791624 7.043253 6.816611 3.135707 2.588814 7.949639 7.747942 3.104327 2.553879 9.293561 9.460475 0.000000 10.325437 2.620504 3.175884 5.286465 4.259838 6.695727 2.816335 7.821402 2.197424 9.193818 1.107998 10.374993 11.753674 2.133081 12.111258 12.876881 14.481790 13.488565 14.173559 15.947758 5.170727 5.463491 4.792685 4.453909 6.819515 7.044894 2.590700 3.137840 7.752685 7.947150 2.553027 3.104364 9.463349 9.297960 1.763171 0.000000 4.064794 13.514730 12.216469 6.314997 7.223891 4.786040 8.707110 4.165897 9.727783 2.651377 11.164432 2.807787 2.188226 12.248135 1.095022 3.442598 3.445827 2.165721 3.912799 4.723436 6.696884 6.688579 7.127067 7.136912 4.653080 4.640986 8.987301 8.979473 4.721261 4.713609 9.670162 9.662892 2.365860 2.379259 11.406637 11.414014 0.000000 2.466782 15.157364 14.446093 7.651690 9.076123 6.580469 10.211088 5.116999 11.603626 4.203540 12.757809 2.678625 2.163490 14.118972 3.425282 1.095265 3.461133 3.910812 2.185658 4.739124 7.630616 7.634638 9.288713 9.286360 6.868934 6.871675 10.194249 10.196646 5.080088 5.085440 11.775331 11.777373 4.634343 4.633300 12.774334 12.774468 4.337152 0.000000 5.834854 15.935224 14.539212 8.799714 9.676432 7.269304 11.174980 6.591536 12.146785 5.053605 13.606621 4.737937 3.448217 14.643100 2.173271 3.912226 2.175995 1.096479 3.432330 2.762583 9.159149 9.149453 9.526276 9.537730 7.083270 7.070619 11.459696 11.450132 7.059370 7.051072 12.043236 12.034145 4.750035 4.761760 13.862083 13.871105 2.484725 5.007247 0.000000 4.884363 17.380232 16.485198 9.831334 11.155223 8.584013 12.411760 7.256780 13.723720 6.038052 14.971414 4.685592 3.448819 16.269545 3.914948 2.169415 2.180398 3.432041 1.097031 2.754758 9.891139 9.890951 11.262042 11.263513 8.725433 8.723841 12.458348 12.457204 7.331459 7.332210 13.818513 13.817458 6.221371 6.224333 15.037760 15.040563 5.009828 2.519350 4.340534 0.000000 6.970312 18.708072 17.528172 11.273609 12.398517 9.850996 13.799482 8.787956 14.950116 7.344918 16.322648 6.362010 4.890530 17.491847 4.502786 4.207056 2.176714 3.288247 2.878782 1.106355 11.400457 11.533724 12.426278 12.304428 9.732992 9.888104 13.902745 14.010832 8.944205 9.115079 14.879085 14.979591 7.380425 7.169911 16.530217 16.440932 5.394948 4.981867 3.527933 2.817116 0.000000 6.966608 18.712026 17.536845 11.276189 12.404605 9.856669 13.802705 8.789440 14.956256 7.349339 16.326307 6.362123 4.891017 17.497616 4.509240 4.201105 2.176803 3.296649 2.869731 1.106228 11.538021 11.396151 12.307249 12.440504 9.902292 9.735662 14.016812 13.898698 9.116466 8.940182 14.992455 14.882605 7.171903 7.393018 16.437012 16.537781 5.404341 4.972640 3.541529 2.800139 1.777653 0.000000 7.236572 18.258844 16.920079 10.979931 11.963449 9.482031 13.432211 8.612695 14.471612 7.089635 15.906085 6.388028 4.901828 16.987684 4.075341 4.641559 2.180539 2.666754 3.475774 1.103117 11.265367 11.255231 11.846522 11.858162 9.348968 9.336336 13.666060 13.655966 8.967929 8.958929 14.391322 14.381749 6.879644 6.892174 16.124389 16.134183 4.744190 5.617793 2.408456 3.826225 1.785741 1.786029 0.000000 13.592165 0.995959 2.389365 8.386432 7.085743 9.665196 5.813746 10.957383 4.515816 12.228054 3.274682 13.525001 14.836261 1.970665 15.028437 16.041281 17.463514 16.360765 17.288878 18.885435 8.504334 8.502704 7.199772 7.200114 9.747538 9.747243 5.982135 5.981525 11.055998 11.053226 4.688060 4.687359 12.305904 12.305281 3.536872 3.535727 14.218342 16.024272 16.609188 18.208902 19.458472 19.463696 18.957088 0.000000 C17H24O3 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 0 252.18009999999987 AuxInfo=1/0/N:20,4,5,6,7,8,9,10,11,18,19,15,16,17,13,12,14,1,2,3/E:(10,11)(12,13)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:44O1OO1CCCCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s1s10;s12;s2s3s11;s13;s13;;s15s17;s16s17;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s18;s19;s20;s20;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5626053 0.0542639 0.0525982 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= 9944 LenP2D= 31087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.66D-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= 223 223 224 224 225 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -886.247878611559 -886.222726979194 0.025151632365 -886.560615109026 -0.337888129831 -886.173181285989 0.387433823036 -886.700129582044 -0.526948296055 -886.739656369570 -0.039526787526 -886.741363441251 -0.001707071681 -886.741537533187 -0.000174091937 -886.741558282239 -0.000020749052 -886.741562603078 -0.000004320839 -886.741935217378 -0.000372614300 -886.741935248713 -0.000000031335 -886.741935407135 -0.000000158422 -886.741935475511 -0.000000068376 -886.741935500982 -0.000000025472 -886.741935501815 -0.000000000833 -886.741935501932 -0.000000000117 -886.741935501937 -0.000000000005 -886.741935502 18 8.821933544481e+02 -4.709401262271e+03 1.618780997834e+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=484411141. 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= 1.30D-14 1.00D-09 XBig12= 3.80D+02 1.31D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.35D+02 2.57D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 4.54D-01 7.93D-02. 131 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.68D-04 1.59D-03. 70 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.94D-08 2.00D-05. 8 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.58D-12 1.83D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 8.16D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 607 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.835 15.935 187.374 -0.080 0.075 115.744 395.239 39.043 402.180 -0.161 0.184 196.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2756.900S 2018-01-18T22:16:03.000+01:00 -18.80892 -18.76733 -18.74792 -10.03779 -9.98396 -9.93016 -9.91917 -9.91865 -9.91681 -9.91407 -9.91193 -9.91156 -9.90318 -9.90163 -9.89598 -9.89206 -9.88833 -9.88812 -9.88693 -9.88654 -1.01495 -0.94237 -0.93513 -0.78886 -0.73823 -0.72664 -0.71578 -0.69652 -0.68342 -0.66152 -0.63802 -0.61102 -0.57198 -0.55606 -0.54581 -0.52610 -0.51591 -0.51205 -0.49043 -0.44605 -0.44163 -0.43891 -0.42709 -0.42504 -0.41048 -0.40830 -0.40782 -0.39121 -0.38386 -0.38056 -0.38049 -0.37294 -0.36576 -0.35565 -0.35309 -0.34415 -0.33710 -0.33571 -0.32689 -0.31777 -0.31757 -0.31401 -0.30278 -0.30211 -0.29294 -0.29151 -0.28078 -0.27971 -0.27483 -0.27352 -0.26801 -0.23584 -0.23293 -0.22620 -0.19755 -0.09061 -0.05047 -0.04633 -0.00498 0.03889 0.07837 0.07946 0.08174 0.08882 0.09430 0.09889 0.10171 0.11484 0.11870 0.12740 0.13694 0.13910 0.14073 0.14456 0.14865 0.15263 0.15443 0.15588 0.15841 0.16689 0.16909 0.17253 0.17818 0.18326 0.19212 0.19315 0.19492 0.20058 0.20245 0.21090 0.21151 0.21525 0.23152 0.23582 0.23836 0.23988 0.24058 0.24115 0.25300 0.25728 0.26660 0.27408 0.27645 0.27660 0.28950 0.29555 0.30010 0.30476 0.30934 0.31536 0.32177 0.32528 0.33418 0.33542 0.34693 0.35398 0.36090 0.36369 0.37217 0.37423 0.37929 0.38072 0.38586 0.39099 0.39750 0.41168 0.41432 0.42220 0.42627 0.43639 0.43907 0.44513 0.45527 0.45863 0.47226 0.48207 0.48676 0.49008 0.49462 0.50131 0.50452 0.51815 0.52546 0.53101 0.55216 0.55701 0.57141 0.60750 0.61370 0.62323 0.63370 0.65179 0.66395 0.66676 0.68335 0.72272 0.73802 0.77071 0.78359 0.80148 0.80673 0.81826 0.83842 0.84558 0.86452 0.88144 0.89338 0.90218 0.91771 0.92636 0.93954 0.95074 0.96213 0.96950 0.97862 0.97899 0.99392 1.00882 1.01447 1.01716 1.04210 1.04406 1.04655 1.05691 1.08457 1.10479 1.10780 1.11193 1.13032 1.15564 1.16533 1.16595 1.16753 1.17080 1.18814 1.22070 1.27419 1.28232 1.28446 1.31792 1.35921 1.40759 1.44729 1.48461 1.55635 1.56804 1.67101 1.67849 22.32098 22.39428 22.50160 22.51915 22.55913 22.56544 22.57760 22.59716 22.62929 22.64017 22.66117 22.67852 22.68864 22.69290 22.69512 22.71210 22.78108 41.45277 41.52205 41.54905 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 C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.222716 -0.417819 -0.231520 -0.383359 -0.384178 -0.371076 -0.369321 -0.388569 -0.375849 -0.533861 -0.488294 0.107255 0.290888 0.170670 -0.337206 -0.354145 0.442020 -0.434952 -0.356554 -0.806705 0.195758 0.195631 0.195030 0.195124 0.188134 0.187982 0.192222 0.192153 0.218029 0.217255 0.217420 0.217532 0.233978 0.234304 0.252557 0.252602 0.244898 0.275950 0.232870 0.233596 0.235420 0.235046 0.226872 0.374927 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 C C C C C C C C C C C C C C C C C -0.222716 -0.042892 -0.231520 0.008030 0.005976 0.005040 0.015054 0.046715 0.059104 -0.065580 0.016864 0.107255 0.290888 0.170670 -0.092308 -0.078194 0.442020 -0.202082 -0.122958 -0.109368 0.00000 7.74397324e-01 7.00730138e-01 -6.68713262e-03 2.86834860e+02 1.59352273e+01 1.87373850e+02 -8.03848044e-02 7.53525341e-02 1.15744082e+02 -0.0011 0.0011 0.0014 1.5053 3.4680 7.7372 12.8052 17.1922 21.6631 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 12.5782 16.6998 21.6622 26.7917 35.7809 51.1586 62.9691 63.8089 82.5257 98.3211 107.8472 113.5730 127.6718 145.1466 149.9128 156.4348 195.1842 261.8130 264.4415 289.0168 338.2862 346.8030 402.9779 403.8855 446.0021 460.0264 476.7152 499.5851 513.4269 567.5524 587.4878 590.8648 633.7396 636.4509 718.8388 723.9918 727.7582 745.6889 749.4099 789.2617 807.2984 823.9694 856.4224 856.8247 863.3634 923.1089 962.5172 967.7063 986.6716 997.0785 999.5884 1003.1278 1007.6089 1014.1154 1035.9183 1047.2650 1063.7752 1071.4422 1081.7663 1086.1920 1095.3620 1107.2285 1116.7480 1122.3718 1189.6964 1198.9400 1199.5972 1220.1358 1225.9276 1234.6834 1241.7990 1266.4619 1268.7928 1282.5190 1287.9625 1295.3103 1298.5747 1299.7801 1308.5016 1325.9849 1348.9126 1360.3506 1361.4469 1373.0079 1373.5841 1396.0278 1411.0628 1434.9392 1437.0460 1461.3778 1463.5370 1465.4625 1468.0627 1472.1242 1472.4847 1481.3110 1488.2642 1501.9423 1563.3436 1594.0918 1621.7817 1669.3017 2948.5617 2952.3868 2954.9069 2957.8621 2964.4323 2978.4108 2985.6901 2986.1032 2992.0381 2995.2387 2995.7292 3002.4383 3009.5869 3028.3532 3035.6377 3056.8619 3058.4990 3062.1174 3087.9906 3123.2579 3126.0736 3153.1294 3158.0636 3511.8155 9.1766 4.3230 5.3071 1.1107 3.6268 1.9019 3.5566 5.0690 2.2556 2.7141 2.6105 6.3251 1.9775 5.2521 2.1237 1.9925 4.8068 4.7345 3.8429 4.9501 3.2285 4.6826 4.3256 2.8333 3.8284 2.7681 3.9576 1.7715 3.4564 2.1670 4.9042 5.1389 6.9399 1.3217 1.5191 1.1489 1.4642 1.2432 5.0442 1.3200 5.4540 1.3505 1.3784 4.6766 1.3300 1.3995 4.3157 1.3500 1.6941 1.2896 3.4269 1.3307 4.2178 2.9516 2.9190 1.5834 2.7637 2.7992 2.0865 2.2077 1.4375 3.9338 1.3945 1.3246 1.2241 1.5889 1.3826 1.8810 2.1972 1.3576 1.5451 1.5890 1.2204 1.0337 1.0864 1.5939 1.1099 1.1109 1.3117 1.5980 1.6352 1.7071 1.6730 1.8440 4.1452 1.2631 3.5497 1.1031 1.0843 1.0726 1.0743 1.0715 1.0459 1.1001 1.1079 1.0988 1.1007 2.6030 6.1953 7.7483 6.4710 8.2292 1.0589 1.0590 1.0594 1.0598 1.0590 1.0373 1.0970 1.0612 1.0995 1.0603 1.0596 1.0972 1.1032 1.1003 1.1035 1.0972 1.1033 1.1032 1.0990 1.0891 1.0884 1.0945 1.0958 1.0639 0.0009 0.0007 0.0015 0.0005 0.0027 0.0029 0.0083 0.0122 0.0091 0.0155 0.0179 0.0481 0.0190 0.0652 0.0281 0.0287 0.1079 0.1912 0.1583 0.2436 0.2177 0.3318 0.4139 0.2723 0.4487 0.3451 0.5299 0.2605 0.5368 0.4113 0.9973 1.0570 1.6422 0.3154 0.4625 0.3548 0.4569 0.4073 1.6691 0.4845 2.0943 0.5402 0.5957 2.0229 0.5841 0.7026 2.3557 0.7449 0.9717 0.7554 2.0174 0.7889 2.5230 1.7885 1.8456 1.0232 1.8426 1.8933 1.4386 1.5346 1.0162 2.8414 1.0247 0.9831 1.0208 1.3457 1.1722 1.6499 1.9456 1.2194 1.4038 1.5016 1.1575 1.0018 1.0618 1.5756 1.1027 1.1057 1.3232 1.6554 1.7530 1.8612 1.8271 2.0481 4.6080 1.4504 4.1643 1.3383 1.3193 1.3497 1.3557 1.3557 1.3282 1.4047 1.4153 1.4206 1.4364 3.4596 8.9211 11.6006 10.0278 13.5107 5.4241 5.4388 5.4502 5.4632 5.4833 5.4214 5.7614 5.5751 5.7991 5.6045 5.6025 5.8277 5.8872 5.9456 5.9916 6.0410 6.0810 6.0946 6.1745 6.2594 6.2666 6.4111 6.4391 7.7307 2.6302 0.0107 0.6796 0.9505 0.1207 0.0110 1.0299 0.1691 1.8445 0.0195 0.3110 0.2471 0.3643 0.8361 0.1493 0.5693 6.3625 0.1140 1.0086 8.9100 0.2731 7.8526 2.3364 0.0073 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