Gaussian 09 GINC-KIMIK2025 CBGUSER 000156755 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 430.6992095999997 0 1 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11922.inp" -scrdir="/scratch/" chk=000156755.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156755 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 35 19 19 19 16 16 16 14 12 12 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7335 1.3583 1.3582 1.3586 1.3599 1.4339 1.2226 1.3611 1.3849 1.1606 1.5005 1.495 1.4925 1.4919 1.4953 1.4552 1.0865 1.4853 1.0858 1.0966 1.0929 1.0964 1.0953 1.0957 1.0954 1.3432 1.087 1.4918 1.4913 1.4772 1.0986 1.3949 1.3949 1.3948 1.0871 1.3949 1.0868 1.3948 1.3948 1.0861 1.0865 1.3831 1.3832 1.3949 1.086 1.3949 1.0858 1.3948 1.0861 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.2966 117.6944 119.8371 117.3823 117.1356 119.5302 113.2584 120.4741 115.7464 118.357 116.7846 114.7669 120.0532 117.1127 118.3454 117.0443 113.8949 109.9318 116.3237 109.8468 106.3575 107.1306 106.8162 110.6107 112.2312 110.6599 107.6041 108.1732 107.3948 127.8718 118.0063 114.1052 127.0577 111.3617 121.5806 121.2994 114.4558 124.2448 109.7694 109.423 106.9236 112.628 108.3773 109.5526 106.811 106.4358 111.8108 106.4381 111.8244 113.0969 120.0094 119.9838 120.0068 119.9968 119.8236 120.1741 119.9893 120.7907 119.2199 120.0124 119.9859 120.0017 120.0047 120.0048 119.9905 120.0006 120.3296 119.6697 119.1509 119.1437 121.7053 119.1441 122.2739 118.5659 119.1466 120.9182 119.9352 120.0038 120.0129 119.9825 120.0001 119.9942 120.0057 120.0 120.0055 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 6 6 -1 -2 179.6395 estimate D2E/DX2|estimate D2E/DX2 180.4401 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 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 0.0017 179.975 -175.923 60.004 -58.5652 -44.9872 134.9974 -44.994 135.013 -1.2247 -146.6543 142.8463 -2.5833 -2.9112 142.373 -146.0688 -0.7845 -159.6049 -38.6982 82.7503 -90.4528 30.4539 151.9024 54.9452 175.8518 -62.6997 -85.2383 34.9462 154.8984 -154.3899 -34.2054 85.7468 61.1182 -178.6973 -58.7451 0.3722 -142.0141 144.052 1.6657 -176.3926 2.0244 113.7405 -67.8424 -30.6464 147.7706 -124.3008 55.6743 -54.1473 125.8277 89.3717 -90.6533 -0.0535 179.9662 -178.5224 1.4973 0.0023 -119.7221 120.1338 179.9838 60.2594 -59.8847 -33.8552 146.1326 88.3298 -91.6824 -150.3012 29.6866 179.9766 0.823 -0.0112 -179.1648 -179.9835 0.088 0.0043 -179.9242 179.9967 0.0121 -0.8527 179.1627 0.0018 -179.9939 179.9313 -0.0643 -179.9907 -0.0129 -0.006 179.9718 -0.0009 -179.9788 179.9948 0.0168 179.9949 -1.487 -0.0123 178.5058 -179.9882 -0.0849 0.019 179.9224 0.0054 179.6805 -178.568 1.1071 -0.0188 179.9849 -179.9231 0.0806 -0.0055 179.9273 -179.6807 0.2522 0.0123 -179.9206 -179.9914 0.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 21749 LenP2D= 65331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 6.17D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00221 0.00265 0.00367 0.00411 0.00461 0.00641 0.01499 0.01792 0.01887 0.01934 0.02079 0.02133 0.02150 0.02157 0.02159 0.02162 0.02171 0.02173 0.02187 0.02195 0.02217 0.02223 0.02249 0.02274 0.02298 0.02365 0.02399 0.02430 0.02453 0.02713 0.03041 0.03272 0.03683 0.04186 0.04697 0.05429 0.05564 0.05699 0.05784 0.05985 0.06094 0.07480 0.08610 0.09479 0.09529 0.09775 0.10562 0.10926 0.11642 0.12876 0.14186 0.15546 0.15763 0.15843 0.15969 0.15978 0.15983 0.15998 0.16004 0.16015 0.16023 0.16033 0.16039 0.16063 0.16121 0.16154 0.16220 0.17067 0.18399 0.19733 0.20708 0.21587 0.21921 0.22171 0.22270 0.22509 0.23070 0.23562 0.23999 0.24223 0.24557 0.24814 0.25003 0.25268 0.25799 0.26217 0.26348 0.26935 0.27439 0.28733 0.30853 0.32242 0.32313 0.33091 0.33233 0.33374 0.33785 0.33888 0.34085 0.34134 0.34210 0.34260 0.34297 0.34638 0.35070 0.35118 0.35188 0.35211 0.35240 0.35267 0.35271 0.35284 0.35307 0.35331 0.35345 0.35561 0.35762 0.36246 0.37958 0.39953 0.41335 0.42475 0.42624 0.42916 0.43182 0.43809 0.46114 0.46468 0.46534 0.46620 0.47019 0.47395 0.47848 0.48422 0.49921 0.50288 0.52525 0.53148 0.56562 0.59105 0.80733 0.94641 1.26307 RFO step: Lambda=-1.57301144D-08. 1 2 0.00130872 0.00000053 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D112 D113 D114 D115 3.44237 2.68202 2.67169 2.67667 2.66403 2.83763 2.37222 2.66964 2.69076 2.25275 2.92704 2.93165 2.88543 2.89053 2.97705 2.78202 2.06956 2.80208 2.06557 2.08887 2.07999 2.08871 2.08915 2.08823 2.08915 2.56148 2.07487 2.83613 2.88698 2.78972 2.09261 2.67039 2.67172 2.66914 2.06827 2.67064 2.07029 2.67098 2.66485 2.06874 2.06685 2.66563 2.67264 2.66999 2.06736 2.66964 2.06934 2.67362 2.07010 2.67420 2.07047 2.06955 2.00961 2.09853 2.10312 2.01696 2.11103 2.00844 1.98691 2.13516 2.01200 2.10175 1.97398 2.00465 2.14330 2.03252 2.09951 2.00202 1.97292 1.91427 1.97576 1.91538 1.87775 1.88164 1.89644 1.92308 1.95754 1.92753 1.88441 1.88488 1.88422 2.18672 2.05751 2.03885 2.13783 1.90412 2.24124 2.14748 1.96824 2.16735 1.94559 1.83093 1.89012 1.97106 1.90992 1.91347 1.86121 1.84729 1.96414 1.86261 1.94895 1.97172 2.09530 2.08173 2.10590 2.07601 2.10191 2.10525 2.08642 2.09883 2.09793 2.13756 2.03001 2.11339 2.10338 2.09249 2.08717 2.08077 2.07685 2.12553 2.03266 2.12867 2.11830 2.07812 2.08012 2.12493 2.07544 2.10281 2.10472 2.10196 2.08477 2.09646 2.10320 2.08025 2.09954 2.08930 2.09706 2.09677 3.15898 3.05975 -0.04113 3.09995 -1.45923 2.68508 0.64278 0.64371 -2.56890 -2.47918 0.75176 0.03575 -2.54945 2.53683 -0.04837 -0.03059 2.53894 -2.53036 0.03917 -2.84711 -0.74989 1.37204 -1.58222 0.51499 2.63692 0.92481 3.02202 -1.13923 -1.51884 0.58088 2.68344 -2.71275 -0.61303 1.48953 1.02480 3.12452 -1.05611 -0.00983 -2.45592 2.45636 0.01027 -2.50855 0.65009 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0.00006 -0.00045 -0.00045 -0.00046 -0.00039 -0.00038 -0.00039 -0.00043 -0.00043 -0.00044 -0.00035 -0.00035 -0.00035 -0.00038 -0.00038 -0.00038 -0.00037 -0.00037 -0.00037 0.00007 0.00004 0.00002 -0.00001 -0.00035 -0.00039 -0.00031 -0.00035 -0.00023 -0.00027 0.00014 0.00021 0.00012 0.00019 0.00016 0.00022 -0.00003 0.00008 0.00001 0.00012 0.00007 0.00008 0.00009 -0.00003 -0.00002 -0.00002 0.00034 0.00035 0.00041 0.00042 0.00033 0.00034 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00013 -0.00001 0.00017 0.00002 0.00000 0.00000 0.00003 0.00003 -0.00012 -0.00014 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00012 0.00010 0.00004 0.00002 -0.00013 -0.00018 -0.00006 -0.00010 0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00004 0.00007 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00009 0.00009 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 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0.00018 0.00014 0.00020 0.00005 0.00003 0.00002 -0.00002 -0.00005 -0.00030 -0.00024 -0.00004 0.00001 -0.00002 0.00003 0.00010 0.00003 0.00014 0.00007 -0.00035 -0.00033 -0.00035 -0.00035 -0.00034 -0.00036 -0.00040 -0.00038 -0.00040 -0.00048 -0.00047 -0.00046 -0.00049 -0.00049 -0.00047 -0.00046 -0.00046 -0.00044 -0.00007 -0.00012 -0.00001 -0.00006 0.00049 0.00043 0.00049 0.00043 0.00043 0.00038 -0.00019 -0.00012 -0.00014 -0.00007 -0.00010 -0.00003 -0.00006 -0.00008 -0.00001 -0.00003 -0.00028 -0.00030 -0.00030 -0.00026 -0.00028 -0.00028 0.00029 0.00019 0.00027 0.00018 0.00027 0.00017 -0.00006 -0.00010 0.00003 0.00000 -0.00002 0.00012 -0.00011 0.00002 0.00003 0.00006 0.00007 0.00010 0.00010 0.00010 -0.00003 -0.00003 -0.00005 0.00002 -0.00007 0.00000 -0.00001 -0.00008 -0.00001 -0.00008 0.00008 0.00001 0.00002 -0.00006 -0.00006 -0.00003 0.00001 0.00004 -0.00002 -0.00003 0.00006 0.00004 -0.00004 0.00007 -0.00007 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00004 0.00006 -0.00007 -0.00005 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0.00001 0.00007 -0.00011 0.00003 -0.00003 0.00006 -0.00002 0.00001 -0.00006 0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00034 0.00059 0.00072 -0.00037 -0.00041 -0.00042 -0.00069 -0.00058 0.00066 0.00080 0.00011 0.00004 0.00011 0.00004 0.00015 0.00005 0.00023 0.00013 -0.00081 -0.00078 -0.00081 -0.00074 -0.00072 -0.00075 -0.00083 -0.00081 -0.00084 -0.00083 -0.00083 -0.00082 -0.00087 -0.00087 -0.00086 -0.00083 -0.00083 -0.00081 0.00000 -0.00008 0.00001 -0.00007 0.00013 0.00004 0.00018 0.00008 0.00019 0.00010 -0.00005 0.00009 -0.00002 0.00012 0.00006 0.00019 -0.00010 0.00000 -0.00001 0.00009 -0.00021 -0.00021 -0.00021 -0.00030 -0.00030 -0.00030 0.00063 0.00054 0.00068 0.00060 0.00060 0.00051 -0.00006 -0.00013 0.00002 -0.00005 -0.00001 0.00009 -0.00010 0.00000 0.00017 0.00005 0.00024 0.00012 0.00010 0.00010 0.00000 0.00000 -0.00016 -0.00012 -0.00004 0.00000 -0.00003 -0.00007 -0.00003 -0.00007 0.00020 0.00011 0.00006 -0.00004 -0.00019 -0.00021 -0.00004 -0.00006 -0.00001 -0.00004 0.00009 0.00005 -0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00006 -0.00001 -0.00003 0.00006 0.00008 0.00002 0.00004 3.44234 2.68202 2.67170 2.67667 2.66405 2.83753 2.37221 2.66962 2.69082 2.25275 2.92702 2.93163 2.88544 2.89055 2.97713 2.78201 2.06956 2.80205 2.06557 2.08886 2.08000 2.08872 2.08915 2.08823 2.08915 2.56149 2.07487 2.83615 2.88702 2.78973 2.09263 2.67038 2.67173 2.66917 2.06827 2.67063 2.07029 2.67099 2.66484 2.06874 2.06686 2.66563 2.67262 2.66999 2.06736 2.66964 2.06933 2.67363 2.07011 2.67421 2.07047 2.06955 2.00967 2.09856 2.10310 2.01701 2.11109 2.00837 1.98689 2.13513 2.01202 2.10174 1.97395 2.00469 2.14331 2.03248 2.09962 2.00199 1.97291 1.91427 1.97575 1.91537 1.87777 1.88165 1.89642 1.92306 1.95754 1.92752 1.88442 1.88488 1.88423 2.18670 2.05754 2.03883 2.13782 1.90410 2.24126 2.14745 1.96827 2.16735 1.94571 1.83092 1.89014 1.97104 1.90982 1.91348 1.86122 1.84729 1.96413 1.86260 1.94896 1.97173 2.09539 2.08164 2.10589 2.07602 2.10191 2.10525 2.08643 2.09884 2.09791 2.13763 2.02997 2.11337 2.10337 2.09248 2.08718 2.08078 2.07682 2.12554 2.03273 2.12856 2.11833 2.07809 2.08018 2.12491 2.07544 2.10275 2.10478 2.10197 2.08477 2.09644 2.10318 2.08028 2.09952 2.08930 2.09705 2.09678 3.15899 3.06009 -0.04053 3.10066 -1.45961 2.68467 0.64236 0.64302 -2.56948 -2.47852 0.75256 0.03586 -2.54941 2.53694 -0.04833 -0.03045 2.53899 -2.53014 0.03930 -2.84791 -0.75067 1.37123 -1.58296 0.51428 2.63618 0.92397 3.02122 -1.14007 -1.51967 0.58006 2.68262 -2.71362 -0.61389 1.48867 1.02397 3.12370 -1.05692 -0.00983 -2.45600 2.45637 0.01020 -2.50842 0.65013 2.53409 -0.59054 0.07897 -3.04566 2.56702 -0.57500 -2.47657 0.66460 -0.01977 3.12139 -0.00145 -3.12505 3.12335 -0.00025 -1.07977 3.11080 1.01106 2.04547 -0.04714 -2.14688 -0.68397 2.48178 1.37228 -1.74515 -2.77434 0.39141 -3.12557 0.02054 -0.00848 3.13763 3.09969 -0.04675 -0.01760 3.11915 3.09671 0.02934 -0.04941 -3.11677 0.02345 -3.13705 -3.11330 0.00938 -3.09541 0.05627 -0.02366 3.12802 -0.00308 3.12813 -3.12582 0.00539 -3.06107 0.07623 -0.00841 3.12889 3.05831 -0.06121 0.01056 -3.10896 -0.00028 3.14129 -3.13746 0.00411 -0.00406 -3.12437 3.11543 -0.00488 0.00658 3.13724 -3.13498 -0.00433 -0.00437 -3.13503 3.11571 -0.01495 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.004939 0.001309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.352978e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.8216 1.4193 1.4138 1.4164 1.4097 1.5016 1.2553 1.4127 1.4239 1.1921 1.5489 1.5514 1.5269 1.5296 1.5754 1.4722 1.0952 1.4828 1.0931 1.1054 1.1007 1.1053 1.1055 1.105 1.1055 1.3555 1.098 1.5008 1.5277 1.4763 1.1074 1.4131 1.4138 1.4125 1.0945 1.4132 1.0956 1.4134 1.4102 1.0947 1.0937 1.4106 1.4143 1.4129 1.094 1.4127 1.095 1.4148 1.0955 1.4151 1.0956 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 115.1424 120.2372 120.5 115.5631 120.9531 115.075 113.8418 122.3354 115.2794 120.4216 113.101 114.8578 122.8021 116.4549 120.2931 114.7073 113.0401 109.6796 113.2026 109.7429 107.5869 107.8101 108.6581 110.1843 112.1588 110.4391 107.9686 107.9956 107.9581 125.2896 117.8865 116.8173 122.4886 109.0979 128.4135 123.0414 112.7717 124.1801 111.474 104.9046 108.2961 112.9333 109.4305 109.634 106.6397 105.842 112.5369 106.7196 111.6667 112.9714 120.0518 119.2742 120.6592 118.9469 120.4307 120.6218 119.5431 120.254 120.2023 122.4729 116.3112 121.0882 120.5145 119.8908 119.5859 119.2191 118.9945 121.7838 116.463 121.964 121.3694 119.0677 119.1823 121.7495 118.9139 120.4822 120.5917 120.4333 119.4483 120.1184 120.5045 119.1895 120.2947 119.708 120.1528 120.1363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 6 -1 180.9961 -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 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -2.3564 177.6138 -83.6079 153.8438 36.8285 36.8821 -147.1871 -142.0468 43.0728 2.0484 -146.0725 145.3497 -2.7711 -1.753 145.4705 -144.9791 2.2443 -163.1272 -42.9655 78.6122 -90.6548 29.507 151.0846 52.9875 173.1492 -65.2731 -87.023 33.2823 153.7497 -155.4291 -35.1239 85.3436 58.7167 179.0219 -60.5106 -0.5632 -140.7137 140.739 0.5885 -143.7295 37.2475 145.1827 -33.8402 4.5137 -174.5093 147.0819 -32.9503 -141.8959 38.0719 -1.1362 178.8317 -0.0772 -179.0523 178.9552 -0.0199 -61.8543 178.2479 57.9417 117.2139 -2.6839 -122.9901 -39.2243 142.1645 78.587 -100.0241 -158.9922 22.3967 -179.0787 1.1841 -0.487 179.7758 177.5997 -2.6836 -1.0027 178.7139 177.4188 1.6786 -2.8445 -178.5848 1.3377 -179.7455 -178.3792 0.5377 -177.3448 3.2308 -1.3534 179.2222 -0.1747 179.233 -179.0949 0.3128 -175.398 4.3612 -0.4849 179.2744 175.239 -3.4953 0.6075 -178.1268 -0.0154 179.985 -179.7682 0.2321 -0.2319 -179.0148 178.501 -0.2819 0.3798 179.7542 -179.6205 -0.2462 -0.254 -179.6284 178.5155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.732572 0.000000 3.663350 2.180988 0.000000 3.681336 2.176000 2.175895 0.000000 3.974997 4.910009 3.657696 5.052387 0.000000 5.846692 6.796340 5.234344 6.303638 2.312625 0.000000 4.584690 4.722915 5.042222 6.575783 4.972510 7.221288 0.000000 7.153395 7.886680 6.376936 8.164000 3.390962 3.339193 6.257772 0.000000 4.653462 6.187332 5.374521 5.363548 3.546122 3.082345 7.899682 6.111697 0.000000 3.154683 4.873201 4.383389 4.406358 2.936450 3.530107 6.627378 6.038279 1.500513 0.000000 4.169811 5.872753 5.015643 5.534924 2.350956 2.367071 6.721316 4.869374 1.495001 1.495279 0.000000 5.531538 6.479835 5.291915 5.254093 3.945947 2.956921 8.580982 6.257166 1.492472 2.589874 2.549086 0.000000 5.491503 7.317230 6.751280 6.483785 4.879168 4.253663 9.003510 7.207316 1.491947 2.556697 2.580630 2.492373 0.000000 2.688557 3.633060 3.001718 3.022251 2.796654 3.840235 6.086035 6.135629 2.565947 1.455239 2.533893 2.981492 3.811912 0.000000 4.659141 5.825222 4.517078 5.546745 1.359925 1.222650 6.282621 3.599878 2.581706 2.559469 1.485292 2.920620 3.866936 2.891795 0.000000 1.733471 2.361429 2.361479 2.379356 3.255283 4.861032 5.217469 6.605449 3.844498 2.514324 3.594352 4.314409 4.981265 1.343195 3.820063 0.000000 5.003557 5.335396 3.744536 5.557293 1.433882 2.728333 4.886839 2.637701 4.778203 4.298009 3.674085 4.864778 6.157298 3.904250 2.360483 4.183140 0.000000 2.715077 1.358322 1.358151 1.358558 4.050703 5.675532 5.256254 7.162039 5.061261 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1.394810 2.789820 0.000000 6.104376 5.013105 3.965341 6.069788 4.747495 6.461887 3.658382 5.363439 8.030323 7.115200 7.042004 8.072203 9.449160 6.169259 5.990103 5.600519 3.781511 5.039171 2.415896 4.544496 2.789702 1.394905 2.415931 0.000000 5.593619 4.723013 4.271493 6.216181 4.953230 6.967613 2.386559 5.832901 8.214207 7.120443 7.142342 8.491786 9.547278 6.255520 6.293996 5.491684 4.280897 5.045698 2.789640 5.037462 2.415917 2.416048 1.394827 1.394840 0.000000 4.963281 5.739303 6.023528 7.501105 5.136557 7.271920 1.384859 6.074555 7.965773 6.759133 6.668892 8.810898 8.932920 6.510093 6.332837 5.805666 5.183845 6.152380 4.201720 5.548291 2.858338 4.948877 2.349964 4.673509 3.515368 0.000000 6.027906 6.812242 6.736649 8.418722 5.325728 7.230254 2.386840 5.434902 8.380416 7.341996 6.975656 9.170433 9.358760 7.194856 6.455800 6.678529 5.141503 7.061679 4.258271 5.144208 3.144074 4.958825 2.845157 4.774675 3.814528 1.383143 0.000000 4.705536 5.959081 6.590995 7.747526 5.631357 7.739088 2.386762 6.910732 7.961784 6.698987 6.730485 8.986202 8.744720 6.624721 6.696468 5.899995 5.992767 6.440172 5.198349 6.392012 3.814959 6.095166 3.494665 5.899797 4.726436 1.383155 2.416003 0.000000 6.762525 7.929248 7.878832 9.473655 5.982452 7.666257 3.658627 5.746238 8.777367 7.838127 7.328562 9.689130 9.595062 7.931029 6.933333 7.542462 5.933320 8.119143 5.309397 5.681666 4.258260 6.136883 4.189068 6.088859 5.197921 2.395435 1.394915 2.789707 0.000000 5.615878 7.209516 7.754626 8.882512 6.255982 8.147785 3.658619 7.158036 8.378495 7.239242 7.095492 9.514846 8.997066 7.417631 7.157851 6.862610 6.684398 7.584765 6.089236 6.831886 4.775041 7.086721 4.654675 7.005987 5.899739 2.395495 2.789775 1.394938 2.415906 0.000000 6.582818 8.102986 8.333786 9.683105 6.416942 8.113387 4.150870 6.623382 8.776506 7.790246 7.385918 9.853826 9.420555 8.033025 7.269833 7.624667 6.657896 8.351731 6.136994 6.510567 4.958907 7.104716 4.932922 7.086395 6.094768 2.766011 2.416033 2.416005 1.394826 1.394822 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4.915063 5.517761 4.630599 6.257901 5.379063 5.628238 7.035282 4.451959 6.562126 4.398340 6.526405 5.548965 2.434756 2.831839 1.412712 2.447187 0.000000 5.176204 6.149555 7.647041 7.683739 6.368592 7.376404 4.235242 8.320449 7.216556 5.947853 6.157941 8.538603 7.593021 6.211310 6.590114 5.946605 7.133980 6.736944 6.539198 7.688235 5.249140 7.542462 5.149972 7.468002 6.375668 2.814910 2.454203 2.455180 1.414816 1.415125 0.000000 2.729644 4.931591 4.873593 4.993833 4.347031 4.177214 6.807495 7.612114 2.246627 1.095166 2.243903 3.558990 2.705421 2.173066 3.497205 2.719220 5.697576 4.217313 6.008415 6.679186 5.718532 7.021794 6.520207 7.701234 7.483933 5.962133 6.720738 4.748286 6.441330 4.358525 5.331664 0.000000 5.006284 6.465293 6.110335 6.951941 2.394284 3.346148 6.256245 5.339360 2.261054 2.261887 1.093054 3.571655 2.717579 3.502108 2.159194 4.554077 3.894474 5.888556 4.639285 4.542432 4.549547 5.873424 5.736161 6.839272 6.789144 5.656905 6.361432 4.891280 6.372966 4.914358 5.697950 2.462021 0.000000 6.497309 7.540001 6.041023 7.039171 4.580817 3.555848 9.278555 7.162926 2.165660 3.568445 3.187352 1.105382 2.761338 4.167929 3.531660 5.416746 5.520426 6.381207 6.581991 6.333243 7.208932 7.268805 8.373035 8.443040 8.946796 8.979785 9.954661 8.059760 10.081496 8.227202 9.271753 4.390740 3.909952 0.000000 5.541622 5.991873 4.344832 5.625492 4.125069 2.347577 8.195892 7.059655 2.206180 2.893604 2.839008 1.100685 3.527298 2.889090 2.793311 4.122444 4.892354 4.859263 5.624741 6.035062 6.260067 6.126865 7.249339 7.158909 7.671488 8.000347 9.127479 7.024716 9.369702 7.349849 8.555574 3.938399 3.873793 1.780062 0.000000 5.359515 6.508491 5.012270 5.602522 5.436976 4.017403 9.419277 8.446956 2.166408 3.087389 3.543398 1.105299 2.857478 3.337599 4.140035 4.326315 6.449522 5.206793 7.207911 7.493285 7.659619 7.824094 8.636354 8.805044 9.182742 9.000699 10.016587 7.879636 10.022904 7.901589 9.030676 3.827712 4.405024 1.786323 1.792097 0.000000 5.176151 7.424916 6.647329 6.704397 5.729814 5.341724 9.597607 8.634644 2.174585 3.087388 3.507209 2.813222 1.105531 4.179813 4.795865 4.996258 7.104981 6.315948 7.943825 7.861046 8.042429 8.922314 9.100221 9.899748 9.987235 8.855486 9.556912 7.749559 9.245671 7.373945 8.186045 3.090098 3.740487 3.080860 3.854290 2.664239 0.000000 4.975998 7.319641 6.920160 7.123108 4.759576 5.077303 8.405089 7.525521 2.199059 2.728716 2.729391 3.525357 1.105044 4.159707 4.172916 5.002424 6.242387 6.470080 7.046588 6.836548 6.942991 8.206187 8.033620 9.154855 9.085525 7.579289 8.129234 6.602492 7.777171 6.173164 6.818582 2.429003 2.456312 3.792857 4.382664 3.854086 1.788037 0.000000 6.280466 8.229196 7.351404 7.867713 4.813636 4.896423 9.306869 7.283728 2.177825 3.507034 3.071208 2.831014 1.105530 4.784566 4.176500 5.880140 6.150805 7.218013 7.238638 6.653762 7.468957 8.292385 8.696466 9.422491 9.610664 8.692343 9.358026 7.797828 9.190937 7.605417 8.343168 3.719555 3.077422 2.578695 3.812330 3.256721 1.788736 1.787917 0.000000 3.791145 3.703709 2.380488 3.768546 4.131557 2.370138 6.643970 7.393085 2.924435 2.210190 2.888735 2.911320 4.375603 1.097975 2.819299 2.094216 4.856024 2.706660 4.958965 6.240400 5.227816 5.404240 5.878602 6.063615 6.285536 6.384656 7.596722 5.261274 7.838393 5.620547 6.960015 3.135690 3.898949 3.911556 2.315676 3.236370 4.694258 4.814308 5.090650 0.000000 7.743784 7.337932 6.342680 8.271928 2.127228 2.394846 5.866003 3.208015 5.060150 5.194064 3.991404 5.080150 6.226146 5.303496 2.565102 6.412253 1.107363 6.976161 2.164663 2.122303 3.427989 2.631517 4.582021 4.034273 4.836604 6.298031 7.378646 6.112372 8.181474 7.066451 8.045480 6.036307 4.371318 5.122636 4.442768 6.116866 7.139635 6.534024 6.192869 4.707101 0.000000 6.409980 6.378434 6.635459 7.950492 2.643097 4.212866 2.740365 4.039081 5.662416 4.957104 4.122902 6.563782 6.543602 5.224053 3.528386 5.825874 2.758727 6.572715 2.182084 3.259282 1.094480 3.448575 2.183523 3.925791 3.452588 2.758285 3.636713 2.949938 4.459059 3.920548 4.580710 5.179179 3.869576 6.993568 6.240078 7.471541 7.498768 6.231996 6.886533 5.300741 3.783341 0.000000 8.527555 7.220544 6.390344 8.522589 4.040456 3.804970 5.323614 4.469310 6.909873 6.662436 5.812187 6.845209 8.243705 6.304598 4.357493 7.090838 2.740703 7.201315 2.181719 3.571363 3.448182 1.095553 3.913114 2.180646 3.443333 6.214626 7.413376 6.264529 8.489329 7.512398 8.537055 7.483622 6.268080 7.084888 5.980126 7.746857 9.076235 8.515855 8.378236 5.582947 2.392669 4.353097 0.000000 8.954091 6.988656 6.723991 8.714397 5.830362 5.597133 4.569645 6.271718 8.575944 7.928836 7.406069 8.657558 9.956254 7.290591 6.112208 7.667332 4.713455 7.429048 3.435460 5.484864 3.926083 2.176623 3.427744 1.094731 2.170585 5.779664 6.965130 6.068831 8.202781 7.461261 8.423502 8.594306 7.819476 9.112184 7.758006 9.438450 10.731053 10.092225 10.287008 6.684406 4.725282 5.020521 2.509936 0.000000 8.215609 6.398537 6.964947 8.497518 6.173645 6.420309 2.589101 6.888214 8.846616 7.862400 7.533191 9.314721 10.087974 7.294162 6.566713 7.373107 5.447361 7.209649 3.920009 6.152378 3.440467 3.452701 2.166262 2.193083 1.093731 3.894936 4.932561 4.486075 6.214585 5.868710 6.614650 8.232751 7.727017 9.925303 8.583103 10.053803 10.862965 9.965424 10.580190 7.037376 5.913822 4.341144 4.361016 2.526866 0.000000 7.960708 7.871022 9.128557 9.848246 6.657117 8.072283 2.599611 7.261313 9.029416 7.957519 7.607227 10.167182 9.652484 8.105536 7.409286 8.112380 6.743228 8.647067 5.797850 6.903792 4.417289 6.559332 3.854446 6.175711 4.909205 2.165986 1.094002 3.443950 2.195417 3.925541 3.455643 7.715956 7.142832 10.739888 9.934111 10.912754 10.482781 9.012016 10.165080 8.477554 7.759549 4.071452 7.636326 7.045419 4.941933 0.000000 4.304744 3.761084 4.803209 5.646756 4.454556 4.696964 2.737142 6.871200 5.743395 4.411809 4.578966 6.628719 6.765125 4.045918 4.380480 3.936966 4.863528 4.357787 3.961878 5.905070 2.988671 4.637034 2.809878 4.533594 3.713524 2.184173 3.453278 1.095048 3.928207 2.183909 3.449649 4.440224 4.693706 7.445036 6.247943 7.200459 7.407417 6.456592 7.506499 4.366211 5.517073 2.965209 5.563635 5.414906 4.144525 4.342111 0.000000 7.357104 8.109024 9.611547 9.796041 7.517291 8.917790 4.579342 8.666567 8.993993 7.863898 7.789291 10.340440 9.290682 8.218007 8.069472 8.057982 8.065201 8.799523 7.403209 8.287899 6.014911 8.386724 5.760409 8.191212 6.970001 3.425630 2.172137 3.928851 1.095452 3.441572 2.181084 7.291371 7.170670 10.962921 10.344370 10.938862 9.984614 8.449110 9.899725 8.878314 9.093771 5.340375 9.437168 9.128830 7.073985 2.527250 5.023602 0.000000 3.042960 4.221249 5.648252 5.543666 5.640390 6.012927 4.643794 8.324915 5.673671 4.225929 4.859013 6.875438 6.229328 4.248777 5.402272 3.808257 6.553566 4.637033 6.051200 7.457253 5.038945 6.963192 5.100975 7.013503 6.165522 3.425928 3.927317 2.169320 3.442785 1.095646 2.183412 3.643417 4.722672 7.747467 6.862756 7.225585 6.676867 5.638784 7.133720 5.080438 7.252414 4.535524 7.830908 7.915458 6.522699 5.020910 2.504389 4.351306 0.000000 5.200918 6.610926 8.163371 7.925944 7.083431 8.058437 5.329939 9.126982 7.490594 6.247488 6.591723 8.873841 7.681311 6.607014 7.223095 6.264384 7.981885 7.126089 7.501104 8.519156 6.252863 8.546064 6.226971 8.521726 7.453765 3.910061 3.445825 3.446391 2.181208 2.181310 1.095157 5.473907 6.080162 9.611043 9.005214 9.278265 8.179328 6.823394 8.463583 7.465264 8.876997 5.521706 9.513959 9.478934 7.690789 4.363822 4.353944 2.514610 2.517695 0.000000 0.1377965 0.1037522 0.0839664 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= 344 344 345 345 345 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 26106 NPrTT= 134093 LenC2= 21451 LenP2D= 64005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 7.76D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 341 342 342 342 342 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1925.27019552067 -1925.21748552731 0.052709993354 -1925.61900545987 -0.401519932554 -1925.64141973718 -0.022414277316 -1925.85308705100 -0.211667313813 -1925.86266954273 -0.009582491734 -1925.86528959957 -0.002620056839 -1925.86565097045 -0.000361370883 -1925.86577796475 -0.000126994300 -1925.86618137063 -0.000403405882 -1925.86619048814 -0.000009117507 -1925.86618550968 0.000004978460 -1925.86619207545 -0.000006565771 -1925.86619227162 -0.000000196169 -1925.86619228893 -0.000000017311 -1925.86619228964 -0.000000000703 -1925.86619228989 -0.000000000249 -1925.86619228993 -0.000000000049 -1925.86619229 18 1.920180130689e+03 -1.125503958266e+04 4.043634277455e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.06146536e-01 2.18662787e-01 -8.54523425e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 6 6 6 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 -0.023999582 0.010242889 -0.030656375 -0.030689173 -0.025107901 -0.016863543 -0.010622635 0.005971766 0.050919418 0.044310323 -0.024698824 -0.000413538 -0.012051907 -0.005861416 -0.018598357 0.007057954 0.012135295 0.044956843 -0.014176897 -0.028167078 -0.021829880 -0.022183810 0.060096008 0.028865838 0.015522719 0.003987185 0.012000207 -0.006013306 -0.028524502 -0.027878197 -0.021199955 0.023120350 0.003179554 0.018890340 -0.006925027 0.008264426 0.003123037 0.009089740 -0.008352934 0.004679822 -0.016900171 0.006444337 0.016968195 0.013098942 -0.039560112 0.011973918 0.004337632 0.002634055 -0.000479233 -0.001221053 0.024975869 -0.002132168 0.025541031 -0.019197953 -0.005304540 -0.002264309 -0.006189638 0.017983183 -0.055516898 -0.022524939 0.006771980 0.009052414 -0.004399196 0.006023746 -0.001748125 0.012630143 0.012592207 0.001616409 0.019282302 -0.000130658 -0.003995646 0.003976445 -0.010939353 -0.013159620 0.000638612 0.003289344 -0.001352816 0.000866432 -0.011115809 0.014546552 0.016517822 0.004039165 -0.006555379 -0.019404676 -0.004019646 0.005986099 0.006042938 -0.001216448 0.001995730 -0.009254853 -0.004195450 0.014032936 -0.005911764 -0.004454158 0.000360971 -0.005456511 -0.005423662 0.004772959 -0.002335209 0.001183195 0.003896739 0.003321892 -0.003991831 -0.001204384 0.003295031 0.006204435 -0.004224688 -0.002339925 0.005321018 -0.003058028 -0.002761595 -0.003760228 0.002054105 -0.005207808 0.003453479 0.005462328 0.002110951 0.004762470 -0.000250509 0.007717744 0.003347884 0.002092754 0.008690319 0.000668015 0.002675909 -0.003948272 0.004618653 0.000721062 0.004905083 -0.001252437 -0.003947744 0.003904539 -0.004864390 -0.002458568 -0.003165898 0.002138914 -0.004150536 0.005148353 0.002851697 -0.005822042 -0.001038809 -0.002264968 0.003744505 0.004426500 0.000541994 0.000730101 -0.006267416 -0.001835442 0.005752853 -0.002158253 0.060096008 0.014912529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1925.92758825935 -1925.92761066569 -0.000022406333 -1925.92761042442 0.000000241266 -1925.92761076740 -0.000000342983 -1925.92761079000 -0.000000022591 -1925.92761080156 -0.000000011565 -1925.92761080223 -0.000000000671 -1925.92761080242 -0.000000000184 -1925.92761080242 -0.000000000004 -1925.92761080 9 1.917628341694e+03 -1.094542965161e+04 3.890189577139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 403130 IEndB= 403130 NGot= 939524096 MDV= 939264699 LenX= 939264699 LenY= 939137522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.739470 -24.319876 -24.311722 -24.311111 -18.839415 -18.810819 -18.792678 -14.035781 -10.170900 -10.062022 -10.025875 -10.004398 -9.984875 -9.976170 -9.969162 -9.966841 -9.962744 -9.961115 -9.959422 -9.947744 -9.927688 -9.927178 -9.925883 -9.923549 -9.918077 -9.917731 -9.917421 -9.917371 -9.915269 -9.913283 -9.909249 -9.218182 -7.044263 -7.030075 -7.029690 -1.199972 -1.125751 -1.118538 -1.039191 -0.992460 -0.964074 -0.855494 -0.848546 -0.830029 -0.806866 -0.785101 -0.751253 -0.741283 -0.705910 -0.700760 -0.691224 -0.687475 -0.677044 -0.666967 -0.651130 -0.625390 -0.591149 -0.581075 -0.571917 -0.559417 -0.542838 -0.538678 -0.526725 -0.526020 -0.514899 -0.511509 -0.508685 -0.496673 -0.480097 -0.469652 -0.450970 -0.444077 -0.442440 -0.440065 -0.433191 -0.424499 -0.418475 -0.417906 -0.404839 -0.403134 -0.401549 -0.400137 -0.397540 -0.387634 -0.387200 -0.381017 -0.375735 -0.372736 -0.368162 -0.365489 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257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74385 1.22399 0.97507 1.00952 1.09319 0.93506 1.80030 1.80018 1.78656 0.22761 0.22723 0.22860 0.89060 0.89329 0.71687 0.91716 0.89104 0.65668 1.13105 0.86123 1.03236 0.91292 1.10857 1.39019 1.40550 0.33182 0.47851 0.49928 1.13103 0.86123 1.03234 0.90905 1.36904 1.36809 1.17124 0.47720 0.47052 0.36406 1.13104 0.86123 1.03241 0.91256 1.33827 1.33322 1.23371 0.45945 0.44616 0.40135 1.13247 0.85915 0.95317 0.93087 1.16278 1.19458 1.03901 0.37391 0.38018 0.26083 1.13252 0.85914 0.97387 0.86736 1.11677 1.04703 1.21580 0.38943 0.25203 0.40059 1.13227 0.85941 0.93908 0.91174 1.15029 1.26961 1.02910 0.35567 0.42286 0.24057 1.16048 0.82957 0.95883 0.75575 0.84024 0.96480 0.88978 0.21630 0.17474 0.19154 1.17438 0.81408 0.74052 0.42989 0.81609 0.88456 0.86434 -0.07834 -0.00796 0.04902 1.17424 0.81411 0.73209 0.57913 0.90820 0.87234 0.87297 0.13411 0.02508 0.16492 1.17421 0.81411 0.72954 0.60636 0.91362 0.92145 0.83040 0.11698 0.22751 0.05386 1.17420 0.81430 0.72262 0.72679 0.88320 0.92183 0.92203 0.16993 0.19993 0.19873 1.17424 0.81430 0.72692 0.71297 0.92473 0.87732 0.91162 0.20796 0.16075 0.20794 1.17441 0.81393 0.76298 0.47059 0.75861 0.91992 0.92172 0.14034 0.03200 -0.02558 1.17464 0.81387 0.80668 0.24357 0.75482 0.81777 0.86760 0.09856 0.05336 0.06239 1.17438 0.81400 0.73605 0.68921 0.89359 0.85948 0.81360 0.23759 0.07589 -0.00142 1.17439 0.81394 0.73961 0.67951 0.94722 0.88721 0.74294 0.09232 0.07277 0.04038 1.17487 0.81378 0.81406 0.30119 0.70221 0.89290 0.68974 0.07872 0.07966 0.08750 1.17438 0.81396 0.75522 0.38623 0.85447 0.87024 0.86712 -0.11702 -0.09334 -0.00606 1.17461 0.81371 0.78344 0.33465 0.79236 0.87997 0.84274 0.20657 0.13865 0.19995 1.17430 0.81397 0.74568 0.56512 0.87371 0.89822 0.86979 0.10568 0.23927 0.19353 1.17436 0.81408 0.74961 0.57026 0.89767 0.86841 0.85461 0.18874 0.10044 0.21230 1.17446 0.81398 0.77475 0.31842 0.80751 0.91253 0.80934 0.04963 -0.07950 0.07802 1.17441 0.81414 0.75715 0.52192 0.86971 0.89015 0.84511 0.01768 0.15530 0.14099 1.17436 0.81408 0.75154 0.57088 0.90340 0.87177 0.84759 0.16912 0.15397 0.13148 1.17447 0.81401 0.77523 0.32516 0.92292 0.84200 0.76082 0.00777 0.02051 0.02016 1.17436 0.81411 0.75179 0.54683 0.88903 0.82716 0.90788 0.19686 0.16507 0.10697 1.17435 0.81410 0.75120 0.52562 0.88317 0.85320 0.89182 0.17061 0.23220 0.05747 1.17443 0.81417 0.75767 0.51713 0.88056 0.83373 0.88594 0.11712 0.20002 0.01158 1.17443 0.81412 0.75661 0.52842 0.88417 0.82323 0.89292 0.14439 0.11995 0.06799 1.17441 0.81419 0.75381 0.53354 0.86304 0.83230 0.91166 0.05544 0.15576 0.15942 0.51105 0.22228 0.51015 0.20318 0.50828 0.26890 0.50723 0.23519 0.50760 0.26924 0.50771 0.26305 0.51125 0.26936 0.50800 0.26237 0.49912 0.21493 0.50120 0.22054 0.50897 0.19827 0.51432 0.24692 0.51467 0.24952 0.51046 0.22434 0.51126 0.22935 0.51175 0.22386 0.51537 0.25325 0.51393 0.25053 0.51534 0.25379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C 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 -0.016818 -0.151420 -0.153796 -0.149399 -0.286935 -0.254530 -0.310595 0.017969 0.313441 -0.277179 -0.388030 -0.733562 -0.718751 0.031100 0.306737 -0.292375 -0.190287 0.365369 0.494805 -0.166640 -0.479264 -0.430482 0.340862 -0.186559 -0.388183 0.336934 -0.380059 -0.353733 -0.192329 -0.206209 -0.253552 0.266672 0.286671 0.222814 0.257588 0.223152 0.229237 0.219390 0.229632 0.285951 0.278261 0.292761 0.238762 0.235815 0.265201 0.259390 0.264383 0.231381 0.235543 0.230865 0.00000 1.09285005e+00 7.62422865e-01 -6.01110628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7777 1.9379 -1.5279 3.7156 -171.7406 -201.2413 -194.3882 9.7410 1.5846 -33.6037 17.3828 -12.1180 -5.2648 9.7410 1.5846 -33.6037 -3.7364 -27.7846 71.6525 -39.2720 55.3437 17.8803 -17.1075 -56.3285 5.6929 15.1618 -7295.6228 -4031.3935 -7297.2553 153.9287 591.5827 312.7402 -1081.7952 786.6051 -1291.5958 -1775.3696 -2448.3847 -2093.7879 -368.2207 243.0205 142.1864 0 -1925.9276108 5.751E-9 7.899E-6 12.9236624,-9.0094049,-3.9142575,7.2421915,1.1781445,-24.9835616 C01 [X(C23H19Cl1F3N1O3)] 1.0928501 0.7624229 -0.6011106 @ 0.000006391 -0.000000256 0.000007386 0.000011563 0.000004206 0.000000828 0.000008779 -0.000003099 0.000004028 0.000001025 0.000002576 0.000001721 -0.000007432 -0.000005662 0.000006797 0.000001215 -0.000003213 0.000007934 0.000017807 -0.000025606 0.000002969 -0.000008399 0.000007734 -0.000007477 -0.000014842 -0.000000638 -0.000020132 0.000010114 -0.000006014 -0.000008875 -0.000003192 0.000001451 0.000032749 0.000003873 0.000005238 -0.000001264 0.000001776 0.000009434 0.000005722 -0.000002318 0.000002888 0.000012382 -0.000003725 0.000013044 -0.000014150 -0.000000709 0.000014293 -0.000022305 0.000003623 0.000017241 -0.000009214 -0.000011783 -0.000011364 -0.000005242 -0.000008743 0.000013042 -0.000006878 0.000016691 -0.000014131 0.000010968 0.000019650 -0.000011250 0.000007762 0.000003020 -0.000012526 -0.000002467 -0.000024701 -0.000001976 0.000001319 0.000008754 -0.000000950 0.000001007 0.000003239 0.000004449 0.000001346 0.000003962 0.000009912 -0.000007833 -0.000006512 0.000002792 0.000001011 -0.000002137 -0.000003268 -0.000003885 -0.000004026 -0.000007758 0.000011606 0.000000618 -0.000001624 0.000006216 0.000001644 -0.000004053 -0.000006741 -0.000003548 0.000004938 0.000000077 0.000002461 0.000002005 -0.000005042 0.000000100 0.000004459 -0.000003611 0.000000153 0.000003007 0.000000399 -0.000001678 0.000001052 -0.000002828 0.000002857 0.000003505 0.000003909 -0.000003469 0.000001132 -0.000006480 -0.000006401 0.000007525 0.000001065 0.000000408 -0.000000051 -0.000005899 -0.000002567 -0.000006906 0.000001673 -0.000005387 0.000000486 0.000003987 0.000000989 -0.000000490 0.000001063 0.000002698 -0.000001159 0.000002181 0.000002298 -0.000004509 -0.000000787 -0.000002698 -0.000004418 -0.000003862 -0.000001584 0.000000400 0.000007224 -0.000002562 -0.000002494 -0.000000251 -0.000002585 -0.000001584 -0.000001418 -0.000004710 -0.000001808 0.000001310 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000156755 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H19ClF3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 430.6992095999997 0 1 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19226.inp" -scrdir="/scratch/" chk=000156755-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 000156755 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 35 19 19 19 16 16 16 14 12 12 12 12 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 1 1 0 0 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000184 0.000053 0.100014 0.024153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.458954e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3211.6841576341 356 832 356 116 116 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 50 50 50 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 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.166088 0.000000 4.049763 2.272069 0.000000 3.131608 2.262336 2.270977 0.000000 6.360006 6.708853 6.129697 7.628722 0.000000 5.719767 5.533635 4.299683 6.074213 2.337589 0.000000 7.008481 6.164094 7.099001 8.231317 5.230644 6.147524 0.000000 9.638548 9.719890 9.188257 10.890217 3.397614 5.230114 6.236606 0.000000 4.612246 6.129550 5.200171 5.893186 3.760954 3.185146 7.803209 6.894948 0.000000 3.215706 4.761874 4.259953 4.803903 3.738629 3.171613 6.724924 7.102207 1.548925 0.000000 4.646338 5.823136 5.186553 6.171019 2.356677 2.467307 6.376162 5.622628 1.551363 1.575389 0.000000 5.456946 6.473010 5.028969 5.948677 4.392479 3.105259 8.658630 7.344360 1.526904 2.670454 2.678594 0.000000 5.195297 7.278083 6.542783 6.886296 4.718264 4.622478 8.776530 7.554825 1.529601 2.604520 2.599568 2.561101 0.000000 2.801472 3.492219 2.791532 3.532070 4.290239 3.051697 6.539001 7.667380 2.646855 1.472183 2.645360 3.112484 3.905589 0.000000 5.454267 5.830307 4.980125 6.455755 1.409745 1.255323 5.804047 4.698653 2.664170 2.652770 1.482797 3.140872 3.913890 3.068845 0.000000 1.821625 2.428904 2.412069 2.432700 5.401060 4.244259 6.623317 8.734772 3.844628 2.512030 3.854628 4.328215 4.895779 1.355479 4.298333 0.000000 7.427547 7.197107 6.532741 8.316104 1.501610 2.738987 5.023945 2.668026 5.055576 5.007187 3.746021 5.398144 6.122574 5.252235 2.457848 6.291284 0.000000 2.772571 1.419265 1.413799 1.416435 6.338666 4.877569 6.917269 9.543599 5.117994 3.907200 5.109930 5.294256 6.274774 2.524980 5.240293 1.500816 6.967098 0.000000 7.229259 6.512837 6.162524 7.973150 2.503674 3.289112 3.747597 3.546483 5.839595 5.396852 4.454742 6.248120 7.018651 5.337430 3.212560 6.115189 1.527725 6.568413 0.000000 8.608298 8.578657 7.999013 9.728890 2.361040 4.085918 5.571129 1.192104 5.983265 6.098848 4.676460 6.400901 6.807582 6.555727 3.617159 7.616726 1.476255 8.380867 2.504172 0.000000 6.723626 6.169779 6.315387 7.845704 2.925297 4.044760 2.476575 4.131757 6.060643 5.342810 4.571417 6.756095 7.121521 5.342601 3.679643 5.912753 2.548148 6.434896 1.413112 3.253614 0.000000 7.951968 6.685126 6.185062 8.191024 3.723138 3.820985 4.228249 4.368066 6.761342 6.313555 5.519432 6.922807 8.064995 5.976689 4.159638 6.659380 2.538736 6.817178 1.413816 3.429458 2.456281 0.000000 7.003542 5.982043 6.468725 7.927358 4.294793 5.059247 1.412714 5.303772 7.139906 6.219011 5.707736 7.816139 8.247259 5.978148 4.869286 6.273548 3.838567 6.543016 2.433922 4.518153 1.412450 2.817772 0.000000 8.207474 6.540198 6.376569 8.299113 4.878662 4.905562 3.697844 5.477873 7.758825 7.086496 6.503480 7.981237 9.085498 6.573978 5.255992 7.005507 3.837707 6.948750 2.442647 4.640507 2.831357 1.413240 2.435632 0.000000 7.767288 6.191596 6.517890 8.171711 5.117531 5.444333 2.400757 5.885714 7.933684 7.051140 6.592117 8.390064 9.174304 6.579947 5.560605 6.829109 4.353904 6.817991 2.826575 5.094980 2.460585 2.451467 1.413422 1.410178 0.000000 6.095040 5.801877 6.964498 7.766101 5.190741 6.199954 1.423891 6.647872 7.268248 6.087762 5.899396 8.307786 8.081772 6.049383 5.661284 6.034377 5.389562 6.520834 4.371901 5.967556 2.988202 5.142016 2.459508 4.846539 3.651760 0.000000 6.880165 6.945818 8.251312 8.857716 6.114387 7.397474 2.409835 7.220056 8.156717 7.012593 6.794121 9.325308 8.775189 7.151549 6.716525 7.103725 6.385274 7.685379 5.490883 6.723861 4.077840 6.337886 3.626843 6.043942 4.803104 1.410591 0.000000 4.683441 4.597996 5.819270 6.446428 4.832672 5.489441 2.481908 6.983811 6.237042 4.923191 5.012497 7.289009 7.073007 4.807507 4.972425 4.681089 5.312147 5.236516 4.453312 6.144004 3.241677 5.271858 3.017839 5.138749 4.136365 1.414297 2.463131 0.000000 6.482803 7.086131 8.541345 8.813498 6.643731 7.913954 3.708033 8.040132 8.126481 6.944172 6.901136 9.422323 8.546584 7.212687 7.122217 7.057979 7.187521 7.770108 6.476744 7.545960 5.090849 7.441445 4.834782 7.256827 6.059641 2.433649 1.412900 2.833409 0.000000 4.096936 4.825996 6.241175 6.404382 5.492821 6.178801 3.754298 7.827666 6.209640 4.839880 5.167305 7.425506 6.797817 4.915063 5.517761 4.630599 6.257901 5.379063 5.628238 7.035282 4.451959 6.562126 4.398341 6.526405 5.548966 2.434756 2.831840 1.412713 2.447187 0.000000 5.176203 6.149555 7.647041 7.683739 6.368592 7.376404 4.235242 8.320449 7.216556 5.947853 6.157942 8.538604 7.593022 6.211310 6.590115 5.946605 7.133980 6.736944 6.539198 7.688235 5.249141 7.542462 5.149973 7.468002 6.375668 2.814910 2.454203 2.455180 1.414817 1.415125 0.000000 2.729644 4.931591 4.873594 4.993833 4.347032 4.177214 6.807496 7.612114 2.246627 1.095166 2.243903 3.558990 2.705421 2.173066 3.497205 2.719220 5.697577 4.217313 6.008416 6.679187 5.718533 7.021793 6.520208 7.701234 7.483934 5.962133 6.720739 4.748286 6.441331 4.358525 5.331664 0.000000 5.006283 6.465293 6.110335 6.951942 2.394284 3.346148 6.256245 5.339359 2.261055 2.261888 1.093055 3.571655 2.717579 3.502109 2.159194 4.554077 3.894475 5.888556 4.639284 4.542432 4.549548 5.873424 5.736161 6.839272 6.789144 5.656905 6.361432 4.891280 6.372966 4.914358 5.697950 2.462021 0.000000 6.497309 7.540000 6.041023 7.039171 4.580817 3.555848 9.278556 7.162926 2.165660 3.568446 3.187352 1.105383 2.761338 4.167930 3.531659 5.416746 5.520427 6.381207 6.581990 6.333243 7.208933 7.268804 8.373035 8.443040 8.946796 8.979785 9.954662 8.059761 10.081497 8.227202 9.271754 4.390740 3.909953 0.000000 5.541622 5.991873 4.344833 5.625492 4.125069 2.347577 8.195893 7.059655 2.206179 2.893604 2.839008 1.100684 3.527298 2.889090 2.793311 4.122444 4.892355 4.859263 5.624741 6.035062 6.260068 6.126864 7.249339 7.158909 7.671488 8.000348 9.127480 7.024716 9.369703 7.349849 8.555575 3.938399 3.873794 1.780062 0.000000 5.359516 6.508491 5.012270 5.602522 5.436976 4.017403 9.419277 8.446956 2.166408 3.087389 3.543398 1.105299 2.857478 3.337599 4.140035 4.326315 6.449523 5.206793 7.207911 7.493285 7.659620 7.824094 8.636354 8.805044 9.182742 9.000699 10.016587 7.879636 10.022904 7.901589 9.030676 3.827713 4.405024 1.786323 1.792097 0.000000 5.176151 7.424916 6.647330 6.704397 5.729814 5.341723 9.597607 8.634644 2.174586 3.087389 3.507208 2.813222 1.105531 4.179813 4.795864 4.996258 7.104982 6.315947 7.943824 7.861046 8.042429 8.922313 9.100222 9.899747 9.987235 8.855486 9.556913 7.749560 9.245672 7.373944 8.186045 3.090098 3.740487 3.080860 3.854289 2.664239 0.000000 4.975998 7.319641 6.920161 7.123109 4.759576 5.077303 8.405089 7.525520 2.199060 2.728717 2.729390 3.525357 1.105045 4.159707 4.172916 5.002424 6.242388 6.470080 7.046588 6.836548 6.942991 8.206186 8.033620 9.154855 9.085525 7.579288 8.129235 6.602492 7.777171 6.173163 6.818582 2.429002 2.456312 3.792858 4.382664 3.854087 1.788038 0.000000 6.280466 8.229196 7.351404 7.867713 4.813636 4.896424 9.306869 7.283728 2.177826 3.507034 3.071207 2.831015 1.105530 4.784567 4.176500 5.880140 6.150806 7.218013 7.238638 6.653762 7.468958 8.292384 8.696466 9.422491 9.610664 8.692343 9.358026 7.797828 9.190937 7.605417 8.343168 3.719555 3.077422 2.578696 3.812331 3.256721 1.788736 1.787917 0.000000 3.791145 3.703709 2.380489 3.768547 4.131556 2.370137 6.643970 7.393084 2.924435 2.210189 2.888734 2.911320 4.375603 1.097975 2.819298 2.094215 4.856024 2.706660 4.958964 6.240399 5.227815 5.404239 5.878601 6.063614 6.285536 6.384655 7.596722 5.261274 7.838393 5.620547 6.960014 3.135691 3.898949 3.911556 2.315676 3.236371 4.694258 4.814309 5.090650 0.000000 7.743783 7.337932 6.342680 8.271927 2.127228 2.394846 5.866004 3.208016 5.060149 5.194064 3.991404 5.080149 6.226146 5.303495 2.565102 6.412252 1.107364 6.976161 2.164663 2.122303 3.427989 2.631517 4.582021 4.034273 4.836605 6.298031 7.378647 6.112371 8.181475 7.066451 8.045480 6.036308 4.371318 5.122636 4.442767 6.116865 7.139634 6.534024 6.192869 4.707100 0.000000 6.409979 6.378434 6.635460 7.950493 2.643097 4.212866 2.740365 4.039081 5.662417 4.957104 4.122903 6.563782 6.543603 5.224053 3.528387 5.825875 2.758727 6.572715 2.182083 3.259282 1.094480 3.448574 2.183523 3.925789 3.452588 2.758285 3.636713 2.949938 4.459060 3.920548 4.580711 5.179180 3.869576 6.993569 6.240079 7.471542 7.498769 6.231997 6.886534 5.300741 3.783341 0.000000 8.527555 7.220544 6.390344 8.522589 4.040456 3.804970 5.323614 4.469310 6.909873 6.662437 5.812188 6.845209 8.243705 6.304598 4.357493 7.090838 2.740703 7.201315 2.181719 3.571363 3.448182 1.095552 3.913114 2.180646 3.443333 6.214625 7.413375 6.264528 8.489330 7.512398 8.537055 7.483622 6.268080 7.084888 5.980127 7.746858 9.076235 8.515855 8.378236 5.582946 2.392669 4.353096 0.000000 8.954091 6.988656 6.723991 8.714397 5.830361 5.597133 4.569645 6.271718 8.575944 7.928836 7.406069 8.657558 9.956254 7.290591 6.112208 7.667332 4.713455 7.429048 3.435460 5.484864 3.926083 2.176623 3.427743 1.094731 2.170585 5.779664 6.965130 6.068830 8.202781 7.461262 8.423502 8.594306 7.819475 9.112184 7.758006 9.438450 10.731053 10.092225 10.287008 6.684406 4.725282 5.020520 2.509935 0.000000 8.215608 6.398537 6.964947 8.497518 6.173645 6.420309 2.589101 6.888215 8.846616 7.862400 7.533191 9.314720 10.087975 7.294162 6.566713 7.373107 5.447361 7.209649 3.920009 6.152379 3.440467 3.452702 2.166261 2.193083 1.093731 3.894936 4.932561 4.486074 6.214585 5.868710 6.614650 8.232752 7.727017 9.925304 8.583103 10.053803 10.862965 9.965424 10.580191 7.037375 5.913823 4.341144 4.361016 2.526866 0.000000 7.960707 7.871022 9.128557 9.848245 6.657116 8.072283 2.599611 7.261313 9.029416 7.957519 7.607227 10.167182 9.652484 8.105535 7.409286 8.112380 6.743228 8.647067 5.797850 6.903792 4.417288 6.559332 3.854447 6.175711 4.909205 2.165986 1.094001 3.443949 2.195416 3.925541 3.455643 7.715956 7.142832 10.739888 9.934111 10.912754 10.482780 9.012015 10.165079 8.477553 7.759549 4.071451 7.636326 7.045419 4.941933 0.000000 4.304744 3.761084 4.803209 5.646756 4.454556 4.696964 2.737142 6.871199 5.743394 4.411809 4.578966 6.628719 6.765125 4.045918 4.380480 3.936966 4.863528 4.357787 3.961878 5.905070 2.988671 4.637034 2.809879 4.533593 3.713524 2.184173 3.453278 1.095048 3.928208 2.183909 3.449649 4.440225 4.693706 7.445036 6.247943 7.200459 7.407416 6.456592 7.506499 4.366210 5.517073 2.965209 5.563634 5.414907 4.144525 4.342111 0.000000 7.357104 8.109024 9.611547 9.796041 7.517291 8.917790 4.579342 8.666567 8.993994 7.863898 7.789291 10.340440 9.290683 8.218007 8.069472 8.057982 8.065201 8.799523 7.403209 8.287899 6.014911 8.386724 5.760410 8.191211 6.970001 3.425630 2.172138 3.928851 1.095452 3.441572 2.181084 7.291372 7.170670 10.962922 10.344371 10.938862 9.984614 8.449110 9.899725 8.878313 9.093772 5.340375 9.437168 9.128830 7.073985 2.527250 5.023602 0.000000 3.042960 4.221249 5.648252 5.543666 5.640390 6.012926 4.643794 8.324915 5.673672 4.225929 4.859013 6.875439 6.229328 4.248777 5.402272 3.808257 6.553566 4.637033 6.051200 7.457253 5.038945 6.963192 5.100975 7.013502 6.165522 3.425927 3.927317 2.169320 3.442785 1.095645 2.183412 3.643417 4.722672 7.747468 6.862756 7.225586 6.676867 5.638785 7.133720 5.080438 7.252414 4.535524 7.830908 7.915458 6.522698 5.020909 2.504388 4.351306 0.000000 5.200917 6.610926 8.163370 7.925944 7.083430 8.058436 5.329939 9.126982 7.490595 6.247488 6.591723 8.873840 7.681311 6.607014 7.223095 6.264384 7.981885 7.126089 7.501103 8.519156 6.252863 8.546064 6.226972 8.521726 7.453765 3.910061 3.445826 3.446391 2.181208 2.181309 1.095157 5.473908 6.080162 9.611043 9.005214 9.278265 8.179327 6.823394 8.463582 7.465263 8.876997 5.521706 9.513959 9.478934 7.690789 4.363822 4.353944 2.514610 2.517695 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:12,13,31,29,30,24,22,27,28,25,21,14,20,19,26,23,10,17,16,11,15,9,18,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(25,26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,28.1,29.1/rA:50ClFFFOO1ON1CCCCCC3C3C3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s9;s9;s10;s5s6s11;s1s14;s5;s2s3s4s16;s17;s8s17;s19;s19;s7s21;s22;s23s24;s7;s26;s26;s27;s28;s29s30;s10;s11;s12;s12;s12;s13;s13;s13;s14;s17;s21;s22;s24;s25;s27;s28;s29;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1377965 0.1037522 0.0839664 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= 26106 NPrTT= 134093 LenC2= 21451 LenP2D= 64005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 356 RedAO= T EigKep= 7.76D-04 NBF= 356 NBsUse= 356 1.00D-06 EigRej= -1.00D+00 NBFU= 356 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= 342 342 342 342 342 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1925.36994004873 -1924.98352702107 0.386413027660 -1925.62554409584 -0.642017074766 -1925.80123081193 -0.175686716091 -1925.88874429999 -0.087513488063 -1925.92319386221 -0.034449562223 -1925.92654205659 -0.003348194377 -1925.92712181577 -0.000579759177 -1925.92738805623 -0.000266240464 -1925.92740326689 -0.000015210658 -1925.92759819627 -0.000194929376 -1925.92760676069 -0.000008564421 -1925.92760354543 0.000003215252 -1925.92760746757 -0.000003922131 -1925.92760757238 -0.000000104817 -1925.92760757964 -0.000000007254 -1925.92760758012 -0.000000000486 -1925.92760758023 -0.000000000102 -1925.92760758022 0.000000000004 -1925.92760758 19 1.917628212658e+03 -1.094542972688e+04 3.890189749008e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 403714 IEndB= 403714 NGot= 939524096 MDV= 939264115 LenX= 939264115 LenY= 939136938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 5.07D+02 9.00D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 1.79D+02 2.95D+00. 150 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 1.27D+00 1.30D-01. 150 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 1.05D-03 2.70D-03. 118 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 2.09D-07 3.89D-05. 14 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 2.53D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 8.16D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 735 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.539 -14.339 289.425 -18.129 21.487 268.147 462.336 -31.807 517.100 -12.670 53.895 525.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11745.300S 2017-08-31T14:06:10.000+02:00 -100.73947 -24.31988 -24.31171 -24.31111 -18.83941 -18.81082 -18.79269 -14.03578 -10.17090 -10.06202 -10.02587 -10.00439 -9.98487 -9.97617 -9.96918 -9.96684 -9.96274 -9.96113 -9.95943 -9.94775 -9.92768 -9.92718 -9.92588 -9.92354 -9.91808 -9.91772 -9.91743 -9.91736 -9.91527 -9.91328 -9.90925 -9.21818 -7.04426 -7.03008 -7.02969 -1.19997 -1.12575 -1.11854 -1.03919 -0.99246 -0.96407 -0.85549 -0.84855 -0.83003 -0.80687 -0.78510 -0.75125 -0.74128 -0.70591 -0.70076 -0.69122 -0.68747 -0.67704 -0.66697 -0.65113 -0.62539 -0.59115 -0.58107 -0.57192 -0.55942 -0.54284 -0.53868 -0.52672 -0.52602 -0.51490 -0.51151 -0.50868 -0.49667 -0.48010 -0.46965 -0.45097 -0.44408 -0.44244 -0.44006 -0.43319 -0.42450 -0.41848 -0.41791 -0.40484 -0.40313 -0.40155 -0.40014 -0.39754 -0.38764 -0.38720 -0.38102 -0.37573 -0.37274 -0.36816 -0.36549 -0.36381 -0.36136 -0.35660 -0.35277 -0.35110 -0.34845 -0.34581 -0.33557 -0.33280 -0.33076 -0.32394 -0.32093 -0.31801 -0.31218 -0.31019 -0.30302 -0.30260 -0.29635 -0.28954 -0.28304 -0.26103 -0.25021 -0.24699 -0.23890 -0.23582 -0.20533 -0.09921 -0.07712 -0.07372 -0.06038 -0.05797 -0.04896 -0.04050 -0.03858 -0.02148 0.03226 0.04208 0.05393 0.05678 0.06214 0.06638 0.06734 0.07090 0.07267 0.07854 0.08222 0.09005 0.09225 0.09798 0.10515 0.10843 0.11366 0.11890 0.11931 0.12362 0.12726 0.13044 0.13485 0.13776 0.14324 0.14664 0.15116 0.15670 0.16274 0.16832 0.17156 0.18150 0.18681 0.18801 0.18974 0.19554 0.19824 0.20233 0.21063 0.21361 0.21586 0.22197 0.23219 0.24070 0.24287 0.24689 0.25234 0.25875 0.26479 0.26602 0.27179 0.27381 0.27864 0.28240 0.28359 0.28794 0.29029 0.30103 0.30945 0.31460 0.31715 0.32397 0.32907 0.33013 0.33434 0.34027 0.34221 0.35028 0.35267 0.35657 0.36093 0.36119 0.36538 0.36711 0.36902 0.37203 0.37976 0.38246 0.38498 0.38960 0.39539 0.40282 0.40511 0.41057 0.41551 0.41758 0.41983 0.42951 0.43131 0.43648 0.43817 0.44259 0.44657 0.45253 0.46380 0.46801 0.47095 0.48251 0.48767 0.49595 0.50590 0.51017 0.51750 0.52027 0.52512 0.53262 0.53863 0.55394 0.57736 0.58501 0.59174 0.60083 0.60151 0.61015 0.61301 0.62365 0.63733 0.63921 0.64580 0.65219 0.65734 0.66192 0.66682 0.68816 0.69879 0.70857 0.71558 0.72589 0.73897 0.74562 0.75820 0.76119 0.76786 0.77629 0.79484 0.81333 0.82955 0.84077 0.84572 0.84785 0.86130 0.87928 0.88475 0.89608 0.90387 0.90730 0.90957 0.92985 0.93378 0.94233 0.95021 0.95576 0.96975 0.97866 0.98360 0.99430 1.00153 1.01831 1.02432 1.04076 1.04619 1.04786 1.06065 1.06766 1.07585 1.08074 1.09182 1.10092 1.10749 1.12298 1.13643 1.14875 1.15872 1.16757 1.17294 1.18699 1.20590 1.21088 1.22345 1.24828 1.27432 1.28906 1.29118 1.31109 1.32544 1.36692 1.38450 1.42224 1.48036 1.48694 1.70053 1.77100 1.79880 1.80568 1.82438 2.16089 5.87541 5.88169 5.90873 8.83376 22.22898 22.26787 22.30220 22.36517 22.43724 22.48484 22.49025 22.51047 22.52235 22.55439 22.56717 22.59111 22.60039 22.61773 22.62374 22.62740 22.63164 22.64097 22.66029 22.68778 22.70480 22.76097 22.76529 31.46333 41.48948 41.55902 41.57107 52.89052 52.90869 53.04411 217.73737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C C C C 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 -0.016882 -0.151403 -0.153791 -0.149391 -0.287027 -0.254511 -0.310585 0.018010 0.312876 -0.277172 -0.387815 -0.733488 -0.718509 0.031145 0.306780 -0.292222 -0.190085 0.365285 0.494940 -0.166773 -0.479474 -0.430575 0.340867 -0.186615 -0.388153 0.336883 -0.380038 -0.353763 -0.192296 -0.206225 -0.253556 0.266711 0.286617 0.222828 0.257587 0.223167 0.229222 0.219376 0.229621 0.285927 0.278205 0.292927 0.238733 0.235848 0.265185 0.259415 0.264403 0.231376 0.235550 0.230865 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.016882 -0.151403 -0.153791 -0.149391 -0.287027 -0.254511 -0.310585 0.018010 0.312876 -0.010461 -0.101199 -0.029907 -0.040290 0.317072 0.306780 -0.292222 0.088121 0.365285 0.494940 -0.166773 -0.186546 -0.191842 0.340867 0.049233 -0.122968 0.336883 -0.120623 -0.089361 0.039080 0.029325 -0.022691 0.00000 9.48722300e-01 6.09465588e-01 -9.30053297e-01 2.66539406e+02 -1.43386379e+01 2.89424693e+02 -1.81287260e+01 2.14868259e+01 2.68147354e+02 -5.0898 -0.7470 -0.0021 -0.0017 -0.0013 4.4587 6.9771 10.7882 19.5023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3918 10.3950 19.4860 23.6711 26.6454 34.8020 41.6235 45.8984 60.1558 66.3758 79.9231 85.8896 94.3136 133.9172 145.5145 165.9002 173.0804 184.5870 189.1507 196.8861 212.2827 223.9949 228.0156 244.4635 252.9018 292.3812 300.4824 309.5035 325.6067 334.8189 352.1311 369.4599 387.4362 403.9437 409.6762 415.8863 447.3970 450.0064 459.5288 476.6554 486.9112 493.0398 544.9615 561.5172 570.0193 578.1938 591.7716 610.3271 625.1373 633.9489 638.5421 647.9188 690.3724 695.9890 711.2317 731.6177 746.3280 768.1357 785.4553 795.4133 814.8534 824.9590 836.1084 878.3665 896.8797 897.4704 902.6620 909.9840 917.9341 937.6218 954.1392 961.8463 969.8089 973.0018 979.3244 986.4754 987.2642 990.1901 994.3271 998.1217 1000.1254 1018.9291 1025.6811 1046.7027 1058.4990 1077.2797 1084.7710 1114.4166 1125.8842 1135.5492 1166.7894 1173.4644 1175.3262 1181.4087 1193.2308 1215.3583 1230.0884 1232.4149 1258.5701 1272.2646 1279.0280 1307.3243 1314.0039 1316.4320 1364.0311 1380.8265 1392.1239 1393.0049 1399.0980 1413.1806 1439.1998 1443.5241 1463.8015 1467.6173 1470.2165 1476.8445 1483.4157 1495.0554 1593.9834 1596.6494 1605.6724 1613.7788 1627.7413 1662.9296 2203.3952 2978.4547 2991.3095 3016.6065 3073.1355 3077.3394 3079.0517 3114.3881 3125.5137 3131.4018 3136.7537 3137.6505 3140.7121 3153.8819 3156.1705 3156.6911 3158.9288 3163.8134 3174.9427 3177.5994 7.0483 9.6916 6.2139 9.9964 6.4072 5.2727 5.7570 13.3497 6.1975 6.6088 5.2649 7.4610 6.9251 7.5044 4.6996 3.5516 2.7424 7.1523 2.6749 1.8628 4.4210 2.1758 2.0195 7.0671 4.9631 6.1576 5.9669 5.6653 6.0237 10.1447 5.1323 3.1814 5.2994 5.6454 2.9519 9.2997 3.8224 4.8625 3.9995 3.4752 12.5965 3.0958 6.1102 7.7831 6.0197 8.6643 9.0920 6.3622 5.7573 4.3707 6.2550 8.1969 2.3936 2.0922 6.2342 4.5658 5.6123 1.7819 4.3558 1.6718 4.1400 5.4066 1.2704 5.1897 3.6970 1.7279 1.4537 1.4835 1.5892 3.1501 2.5039 1.3698 1.3878 1.7061 1.3558 5.3491 5.5748 1.3537 3.1348 4.9557 1.8168 2.1012 6.5992 2.5840 1.4075 1.5074 1.6194 1.8918 1.7585 1.8667 1.2440 1.1592 1.1371 3.5878 2.0610 3.0838 2.2795 2.3470 1.6828 1.4245 1.4009 1.3541 2.2549 1.3802 1.6397 8.0718 5.4743 1.4591 1.7845 1.4182 2.5127 2.4794 1.0537 1.0508 2.2904 2.5224 1.1000 1.0641 6.2720 6.6114 6.6001 6.6114 10.0508 8.3202 12.5789 1.0357 1.0379 1.0829 1.0996 1.0989 1.1000 1.0979 1.0901 1.0852 1.0876 1.0880 1.0889 1.0934 1.0901 1.0927 1.0923 1.0970 1.0999 1.0982 0.0000 0.0006 0.0014 0.0033 0.0027 0.0038 0.0059 0.0166 0.0132 0.0172 0.0198 0.0324 0.0363 0.0793 0.0586 0.0576 0.0484 0.1436 0.0564 0.0425 0.1174 0.0643 0.0619 0.2488 0.1870 0.3101 0.3174 0.3197 0.3763 0.6701 0.3750 0.2559 0.4687 0.5427 0.2919 0.9477 0.4508 0.5802 0.4976 0.4652 1.7595 0.4434 1.0691 1.4459 1.1524 1.7066 1.8759 1.3963 1.3256 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0.3645 4.8331 2.0761 7.7172 13.0437 35.2691 24.7653 2.2100 13.3837 11.7743 90.4812 87.2337 24.8855 35.8547 46.1987 1.6263 5.3301 78.4564 29.2456 2.2992 9.3088 108.2368 9.4907 38.9964 4.1764 0.0760 7.7758 1.2377 3.3930 4.8692 0.1822 82.2695 278.0639 21.8093 11.3133 137.1707 248.7068 84.4491 15.0349 4.0471 169.0933 21.3398 7.7787 48.9419 31.6962 2.6165 48.3010 92.5188 229.6479 90.1641 188.3978 39.2027 54.2554 10.0335 0.4524 0.7373 4.4267 61.9342 5.5128 4.7961 53.9596 101.6473 26.0885 33.8942 37.0870 5.2526 13.2291 145.5057 14.8085 11.1511 8.6667 33.6290 106.7008 26.7108 6.4007 72.0374 74.9551 1.4527 25.1345 35.1902 9.7237 0.8330 37.6308 27.7451 6.8289 7.6406 1.4191 14.7434 4.2770 5.0495 27.6524 0.8352 9.7823 1.4808 11.0227 8.6036 6.7517 17 9 9 9 8 8 8 7 6 6 6 6 6 6 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 -0.11 -0.01 0.06 -0.14 0.10 0.07 -0.02 0.08 0.03 -0.10 -0.03 0.05 0.03 0.00 -0.03 0.01 0.07 -0.02 0.07 -0.04 0.03 -0.05 -0.16 -0.05 0.04 0.04 0.01 0.03 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