Gaussian 09 GINC-KIMIK2106 CBGUSER 000155763 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 368.2570999999997 0 1 AuxInfo=1/0/N:21,22,29,28,19,16,18,15,27,26,17,20,23,14,13,12,8,10,9,25,24,11,7,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53OOOONNC3C3C3C3C3CCCC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s5s8;s1s7;s2;s1s12;s6s12;s9;s8;s11;s10;s15s17;s6;s16;s18s21;s3s20;s3;s4s24;s24;s25;s26;s27s28;s12;s5;s13;s13;s14;s14;s15;s16;s17;s18;s6;s19;s20;s20;s21;s22;s23;s23;s2;s26;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29008.inp" -scrdir="/scratch/" chk=000155763.chk nprocshared=8 mem=21GB #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 000155763 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 11 13 12 48 23 24 25 53 9 10 31 14 20 40 8 9 11 10 16 15 18 17 13 14 30 32 33 34 35 19 36 21 37 19 38 22 39 41 23 42 43 22 44 45 46 47 25 26 27 28 49 29 50 29 51 52 1.3702 1.4226 1.4304 0.9723 1.4217 1.3705 1.3621 0.9731 1.375 1.375 1.0106 1.4566 1.4566 1.0187 1.4312 1.3951 1.4107 1.3951 1.4107 1.3995 1.3996 1.3994 1.5272 1.5305 1.0965 1.0964 1.0953 1.0967 1.0979 1.3974 1.0849 1.3995 1.0821 1.3928 1.0869 1.3974 1.0849 1.087 1.5203 1.0974 1.0959 1.3928 1.0862 1.087 1.0964 1.0985 1.3909 1.3909 1.3949 1.3949 1.0863 1.395 1.0866 1.3947 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 11 12 23 25 9 9 10 14 14 20 8 8 9 7 7 10 5 5 7 5 5 8 1 1 7 2 2 2 13 13 14 1 1 1 12 12 32 6 6 6 12 12 34 9 9 19 8 8 21 11 11 19 10 10 22 15 15 17 6 6 6 23 23 42 16 16 22 18 18 21 3 3 3 20 20 46 3 3 25 4 4 24 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 48 24 53 10 31 31 20 40 40 9 11 11 10 16 16 7 15 15 8 18 18 7 17 17 13 14 30 14 30 30 12 32 33 32 33 33 12 34 35 34 35 35 19 36 36 21 37 37 19 38 38 22 39 39 17 41 41 23 42 43 42 43 43 22 44 44 21 45 45 20 46 47 46 47 47 25 26 26 24 27 27 28 49 49 29 50 50 29 51 51 28 52 52 116.7465 107.5177 116.795 108.2651 110.8333 124.5818 124.5849 110.9457 110.0421 108.6109 107.3681 134.0756 118.5563 107.3652 134.0756 118.5592 107.2153 130.0327 122.752 107.2182 130.0391 122.7427 121.6891 118.9561 119.3548 108.5637 108.1994 107.6412 113.3316 108.9317 110.0079 108.8446 109.2963 110.6576 107.6045 112.301 108.0519 112.0794 111.4116 109.7152 109.467 108.3104 105.6093 117.6194 121.4351 120.9454 119.3559 120.7877 119.8439 120.7313 120.7785 118.4789 117.6313 121.4308 120.9379 120.9861 119.4065 119.6069 110.6757 110.3394 111.5643 108.7618 109.146 106.2182 120.7343 119.4564 119.807 120.9766 119.4567 119.5667 108.7419 108.8698 110.5959 110.3554 109.6927 108.5786 120.2645 119.1506 120.5849 120.8332 119.4646 119.7022 119.7094 121.0752 119.2132 119.9966 120.3549 119.6485 119.9976 120.0046 119.9978 120.0093 119.9948 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 13 13 11 11 11 48 48 48 24 24 24 23 23 53 53 10 10 31 31 9 9 31 31 20 20 20 40 40 40 14 14 14 40 40 40 9 9 11 11 8 8 11 11 8 8 9 9 7 7 16 16 7 7 10 10 5 5 7 7 5 5 8 8 1 1 7 7 2 2 2 14 14 14 30 30 30 2 2 2 13 13 13 30 30 30 9 9 36 36 8 8 37 37 11 11 38 38 10 10 39 39 6 6 6 42 42 42 43 43 43 16 16 44 44 3 3 26 26 3 3 25 25 4 4 24 24 24 24 49 49 25 25 50 50 26 26 51 51 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 11 13 13 13 12 12 12 23 23 23 24 24 25 25 9 9 9 9 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 7 17 12 32 33 13 14 30 20 46 47 25 26 24 27 7 15 7 15 8 18 8 18 12 34 35 12 34 35 23 42 43 23 42 43 10 16 10 16 5 15 5 15 1 17 1 17 5 18 5 18 21 37 21 37 19 36 19 36 22 39 22 39 19 38 19 38 1 32 33 1 32 33 1 32 33 6 34 35 6 34 35 6 34 35 17 41 17 41 22 44 22 44 15 41 15 41 21 45 21 45 3 46 47 3 46 47 3 46 47 18 45 18 45 4 27 4 27 28 49 28 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 52 -119.965 59.9939 179.2913 -63.4447 55.4294 177.1537 -59.4654 59.383 -150.9172 88.808 -30.41 119.976 -60.0019 0.0858 -179.858 0.0002 179.9942 -179.9947 -0.0007 -0.0046 -179.9865 179.9903 0.0084 177.592 54.5426 -62.0434 57.3676 -65.6818 177.7322 -178.2286 61.3384 -56.4875 -57.1571 -177.59 64.584 -0.007 179.9912 -179.9947 0.0035 0.0042 -179.9903 179.9941 -0.0004 -0.0536 179.9877 179.9598 0.0011 0.0071 179.9906 -179.9915 -0.008 -179.9864 -1.2755 0.0116 178.7225 -179.9883 -0.0686 0.0049 179.9246 179.976 0.0093 -0.0034 -179.9701 -179.9663 1.2761 -0.0064 -178.7641 58.8598 -59.4749 -178.2601 -61.3826 -179.7173 61.4975 175.8063 57.4717 -61.3136 -178.359 -54.2186 60.4634 -57.9099 66.2306 -179.0874 64.3042 -171.5554 -56.8734 -0.0102 179.7163 -179.9303 -0.2037 -0.0041 179.4469 -178.7274 0.7237 0.0112 -179.7148 178.7969 -0.9291 0.0112 -179.9046 179.978 0.0623 179.2659 -61.3831 58.2026 -59.3651 59.986 179.5716 56.1135 175.4645 -64.9498 -0.0076 179.9081 -179.4567 0.4589 0.0675 -179.9887 -179.9549 -0.0111 179.9908 -0.5564 0.0129 179.4657 179.9509 -0.0577 0.0064 179.9978 -0.01 179.8698 -179.473 0.4068 -0.0035 -179.9669 -179.995 0.0416 0.0053 179.9687 -179.8745 0.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 298 318 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 20300 LenP2D= 61259. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.15D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 298 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00269 0.00363 0.00448 0.00497 0.00771 0.01113 0.01289 0.01715 0.01868 0.01912 0.01972 0.02018 0.02030 0.02061 0.02068 0.02088 0.02100 0.02105 0.02109 0.02122 0.02135 0.02135 0.02149 0.02156 0.02156 0.02158 0.02159 0.02160 0.02162 0.02169 0.02179 0.02185 0.02189 0.02199 0.02205 0.02263 0.02363 0.02525 0.02877 0.04306 0.04509 0.04638 0.05127 0.05567 0.05635 0.05737 0.05742 0.05993 0.06383 0.07728 0.08840 0.09230 0.10966 0.11358 0.11895 0.12473 0.13039 0.13501 0.13975 0.15606 0.15982 0.15985 0.15998 0.16000 0.16000 0.16000 0.16002 0.16005 0.16007 0.16018 0.16088 0.16151 0.17026 0.17444 0.20896 0.21560 0.21715 0.21992 0.22016 0.22155 0.22457 0.22640 0.22668 0.23380 0.23708 0.23920 0.24204 0.24477 0.24648 0.24888 0.24971 0.25090 0.25277 0.26094 0.27219 0.30183 0.30299 0.31668 0.33814 0.33939 0.33983 0.34009 0.34067 0.34076 0.34106 0.34202 0.34394 0.35121 0.35164 0.35181 0.35222 0.35263 0.35268 0.35305 0.35324 0.35409 0.35468 0.35774 0.37448 0.37566 0.37740 0.38284 0.39146 0.40808 0.41158 0.41413 0.42019 0.42336 0.42552 0.42795 0.43152 0.44391 0.44634 0.45044 0.45399 0.45771 0.45873 0.46036 0.46191 0.46453 0.46499 0.46530 0.46647 0.47006 0.47371 0.49293 0.49845 0.51922 0.52634 0.52737 0.53149 0.55464 RFO step: Lambda=-2.80235641D-08. 1 2 3 0.00129658 0.00000182 0.00000000 0.00000037 0.00000004 0.00000004 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 R53 R54 R55 R56 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 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2.09034 2.09271 2.10519 2.09475 2.66304 2.06813 2.66697 2.06676 2.68824 2.06511 2.66908 2.07031 2.07048 2.89720 2.08975 2.10815 2.68957 2.07022 2.07077 2.09183 2.09780 2.69251 2.66087 2.65666 2.67903 2.06776 2.67572 2.06745 2.66891 2.06914 2.06922 2.05246 1.90907 2.05786 1.88721 1.91450 2.18205 2.18663 2.01507 1.90661 1.94650 1.87569 2.33453 2.07290 1.86043 2.34171 2.08104 1.88477 2.25976 2.13864 1.88938 2.26256 2.13125 2.01914 2.17664 2.08737 1.85423 1.93070 1.92116 1.99285 1.86444 1.89877 1.90540 1.92621 1.90131 1.89215 1.92146 1.91733 1.94301 1.98525 1.88737 1.87866 1.89223 1.87431 2.04246 2.12783 2.11289 2.07567 2.09301 2.11437 2.09376 2.11245 2.07697 2.05126 2.12314 2.10878 2.13120 2.08231 2.06967 1.90152 1.89678 1.99000 1.89894 1.90272 1.87206 2.11122 2.09033 2.08162 2.11590 2.08251 2.08477 1.86546 1.92416 1.90890 1.92432 1.93836 1.90253 1.97235 2.20661 2.10422 2.09090 2.09768 2.09461 2.08017 2.10960 2.09342 2.08644 2.07264 2.12410 2.09950 2.08459 2.09909 2.10143 2.08511 2.09665 -3.08815 0.04365 -3.10055 -1.02254 1.08386 -3.09408 -0.92229 1.17667 3.12519 1.03361 -1.05807 3.13775 -0.00334 -0.00947 3.13214 0.00044 -3.13711 -3.14014 0.00549 -0.00301 3.13959 3.13757 -0.00302 -2.83420 1.32297 -0.75729 1.23899 -0.88703 -2.96729 2.92187 0.85526 -1.23170 -1.17169 3.04488 0.95793 -0.00402 3.13275 3.12518 -0.02124 0.00226 3.14016 -3.12912 0.00878 -0.00159 -3.13392 3.12651 -0.00582 0.00431 -3.13820 -3.13332 0.00736 3.13934 -0.01936 -0.00756 3.11694 3.13247 -0.00771 -0.00456 3.13844 3.13906 -0.00159 -0.00140 3.14113 -3.13233 0.01139 -0.00089 -3.14035 1.52065 -0.57840 -2.67617 -0.61216 -2.71122 1.47420 -2.71197 1.47216 -0.62561 -2.96118 -0.77441 1.24801 -0.87081 1.31595 -2.94481 1.20971 -2.88671 -0.86429 -0.00251 3.14077 3.13768 -0.00222 0.00216 3.13817 -3.12212 0.01389 0.00527 -3.13801 -3.13842 0.00149 -0.00421 3.14109 3.13645 -0.00143 3.10698 -1.08473 1.02602 -1.11095 0.98053 3.09127 0.92536 3.01685 -1.15559 0.00392 -3.14139 -3.13212 0.00575 -0.00196 3.13962 3.13917 -0.00244 -3.14017 0.00119 0.00196 -3.13987 -3.14043 0.00014 0.00118 -3.14143 -0.00026 -3.14158 3.14156 0.00025 0.00050 3.14117 -3.14004 0.00064 -0.00097 3.14155 3.14034 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.007021 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.641220e-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 R53 R54 R55 R56 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 23 23 24 24 25 26 26 27 27 28 28 29 11 13 12 48 23 24 25 53 9 10 31 14 20 40 8 9 11 10 16 15 18 17 13 14 30 32 33 34 35 19 36 21 37 19 38 22 39 41 23 42 43 22 44 45 46 47 25 26 27 28 49 29 50 29 51 52 1.4048 1.4744 1.475 0.9908 1.4708 1.4126 1.4001 0.9942 1.4045 1.4057 1.0171 1.4773 1.4778 1.0306 1.4555 1.4349 1.4187 1.4402 1.4162 1.4129 1.4101 1.414 1.5308 1.5483 1.1117 1.1062 1.1074 1.114 1.1085 1.4092 1.0944 1.4113 1.0937 1.4226 1.0928 1.4124 1.0956 1.0957 1.5332 1.1058 1.1156 1.4233 1.0955 1.0958 1.107 1.1101 1.4248 1.4081 1.4058 1.4177 1.0942 1.4159 1.094 1.4123 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 11 12 23 25 9 9 10 14 14 20 8 8 9 7 7 10 5 5 7 5 5 8 1 1 7 2 2 2 13 13 14 1 1 1 12 12 32 6 6 6 12 12 34 9 9 19 8 8 21 11 11 19 10 10 22 15 15 17 6 6 6 23 23 42 16 16 22 18 18 21 3 3 3 20 20 46 3 3 25 4 4 24 24 24 28 25 25 29 26 26 29 27 27 28 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 48 24 53 10 31 31 20 40 40 9 11 11 10 16 16 7 15 15 8 18 18 7 17 17 13 14 30 14 30 30 12 32 33 32 33 33 12 34 35 34 35 35 19 36 36 21 37 37 19 38 38 22 39 39 17 41 41 23 42 43 42 43 43 22 44 44 21 45 45 20 46 47 46 47 47 25 26 26 24 27 27 28 49 49 29 50 50 29 51 51 28 52 52 117.6034 109.378 117.9107 108.1253 109.6923 125.0226 125.2851 115.4614 109.2397 111.5243 107.469 133.7584 118.7691 106.5944 134.1697 119.2354 107.9899 129.4748 122.5349 108.2538 129.6356 122.1106 115.6839 124.7163 119.5975 106.2389 110.6173 110.0715 114.1798 106.8259 108.799 109.1729 110.3682 108.9378 108.4112 110.0885 109.8523 111.3268 113.7495 108.1358 107.6331 108.4201 107.3913 117.0243 121.9153 121.0603 118.9272 119.9213 121.1439 119.9629 121.0354 119.0016 117.5291 121.6472 120.8237 122.1094 119.3075 118.583 108.949 108.6822 114.0156 108.7914 109.0228 107.2629 120.9635 119.7666 119.2691 121.2325 119.3177 119.4495 106.8852 110.2547 109.3732 110.2426 111.0626 109.0049 113.0079 126.4282 120.5639 119.7975 120.1898 120.0126 119.1838 120.8714 119.9448 119.5434 118.7536 121.7029 120.2927 119.4378 120.2695 120.4034 119.4677 120.1289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 11 11 11 48 48 48 24 24 24 23 23 53 53 10 10 31 31 9 9 31 31 20 20 20 40 40 40 14 14 14 40 40 40 9 9 11 11 8 8 11 11 8 8 9 9 7 7 16 16 7 7 10 10 5 5 7 7 5 5 8 8 1 1 7 7 2 2 2 14 14 14 30 30 30 2 2 2 13 13 13 30 30 30 9 9 36 36 8 8 37 37 11 11 38 38 10 10 39 39 6 6 6 42 42 42 43 43 43 16 16 44 44 3 3 26 26 3 3 25 25 4 4 24 24 24 24 49 49 25 25 50 50 26 26 51 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 11 13 13 13 12 12 12 23 23 23 24 24 25 25 9 9 9 9 10 10 10 10 14 14 14 14 14 14 20 20 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 15 15 15 15 18 18 18 18 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 7 17 12 32 33 13 14 30 20 46 47 25 26 24 27 7 15 7 15 8 18 8 18 12 34 35 12 34 35 23 42 43 23 42 43 10 16 10 16 5 15 5 15 1 17 1 17 5 18 5 18 21 37 21 37 19 36 19 36 22 39 22 39 19 38 19 38 1 32 33 1 32 33 1 32 33 6 34 35 6 34 35 6 34 35 17 41 17 41 22 44 22 44 15 41 15 41 21 45 21 45 3 46 47 3 46 47 3 46 47 18 45 18 45 4 27 4 27 28 49 28 49 29 50 29 50 29 51 29 51 28 52 28 52 27 52 27 -176.8595 2.5875 -177.7169 -58.6535 62.0345 -177.3196 -52.8899 67.377 179.0706 59.2406 -60.6076 179.7646 -0.2103 -0.554 179.4445 0.0265 -179.7425 -179.9071 0.3239 -0.1715 179.8864 179.7619 -0.1802 -162.3971 75.7959 -43.3962 70.9772 -50.8299 -170.0219 167.305 48.9055 -70.6725 -67.2359 174.3647 54.7867 -0.227 179.4952 179.0625 -1.2153 0.1268 179.9152 -179.2878 0.5007 -0.0799 -179.5571 179.147 -0.3303 0.2444 -179.8082 -179.5272 0.4202 179.8733 -1.1093 -0.4318 178.5856 179.4771 -0.4368 -0.2622 179.8238 179.8559 -0.0915 -0.0792 179.9734 -179.479 0.6504 -0.0521 -179.9227 87.127 -33.1455 -153.3337 -35.0682 -155.3407 84.4712 -155.3876 84.3399 -35.8483 -169.6649 -44.3719 71.5043 -49.9005 75.3925 -168.7314 69.3104 -165.3966 -49.5205 -0.1409 179.9529 179.7738 -0.1324 0.1232 179.8034 -178.8818 0.7985 0.2995 -179.7937 -179.8272 0.0796 -0.2416 179.9707 179.7062 -0.0814 178.0639 -62.0983 58.8295 -63.6053 56.2325 177.1603 53.0669 172.9047 -66.1675 0.2243 -179.9883 -179.4575 0.3299 -0.1184 179.8831 179.8581 -0.1404 -179.9138 0.069 0.1131 -179.9041 -179.9299 0.0092 0.0686 -179.9923 -0.0163 -179.9995 180.0008 0.0175 0.0278 179.9758 -179.9095 0.0386 -0.0544 179.9978 179.9287 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:21,22,29,28,19,16,18,15,27,26,17,20,23,14,13,12,8,10,9,25,24,11,7,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53OOOONNC3C3C3C3C3CCCC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s5s8;s1s7;s2;s1s12;s6s12;s9;s8;s11;s10;s15s17;s6;s16;s18s21;s3s20;s3;s4s24;s24;s25;s26;s27s28;s12;s5;s13;s13;s14;s14;s15;s16;s17;s18;s6;s19;s20;s20;s21;s22;s23;s23;s2;s26;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2246950 0.0988547 0.0769244 -13.99167 -9.96100 -9.95740 -9.95718 -9.95431 -9.95311 -9.95281 -9.94048 -9.93745 -9.92463 -9.92102 -9.90256 -9.90223 -9.90215 -9.90181 -9.90115 -9.90057 -9.89909 -9.89835 -9.89797 -9.89796 -9.89596 -9.89236 -9.89161 -1.00312 -0.98483 -0.97871 -0.94923 -0.91964 -0.85019 -0.78214 -0.77914 -0.77385 -0.72309 -0.71651 -0.70129 -0.68252 -0.67935 -0.66457 -0.65974 -0.64812 -0.62215 -0.59244 -0.58007 -0.56047 -0.55591 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-0.00317 -0.01983 0.00701 0.06773 -0.01442 0.00073 0.05069 0.03700 -0.01004 -0.00648 -0.00406 0.01079 -0.00776 -0.00746 0.02200 0.01340 0.02561 0.00981 0.00261 -0.01276 -0.00510 0.00927 0.01305 0.00211 -0.00220 0.00993 -0.01117 0.01012 -0.06268 0.01345 0.00906 -0.04446 0.02228 -0.01222 0.00848 0.01310 0.05449 -0.00136 -0.03691 -0.00724 -0.00341 -0.00379 -0.00260 -0.06154 -0.00286 0.00245 -0.00045 0.02272 0.00304 0.01340 -0.02822 -0.00091 -0.00029 -0.00178 0.02647 -0.00118 0.06351 -0.12681 0.73386 -0.30623 -0.15192 0.03848 -0.21176 -0.38354 -0.49009 0.57031 -0.13639 -0.30597 0.22547 -0.03934 0.22119 0.13836 0.17484 0.05955 0.02029 -0.06108 0.45150 0.18168 -0.06545 0.05258 0.26720 -0.05952 0.03595 0.17837 -0.54353 -0.20042 -0.20294 -0.11627 0.26661 0.15834 -0.26885 -0.09474 0.41011 0.00115 -0.01694 -0.20873 0.03640 -0.22821 -0.37389 -0.30037 0.14138 -0.12208 0.21263 0.02707 -0.18311 -0.04049 -0.12083 0.08030 -0.11882 0.07533 -0.18782 0.10476 -0.04256 -0.11595 -0.19328 0.10190 -0.02856 -0.08097 0.17473 0.23297 0.09937 0.00736 -0.15400 -0.11483 -0.16341 -0.30230 -0.11572 0.13583 0.04257 0.04704 -0.00028 -0.08307 -0.01940 0.07619 0.07586 0.00720 0.04731 0.06720 0.18670 0.16250 0.07398 0.11827 -0.08353 -0.12440 0.02621 -0.24429 -0.16830 -0.05567 -0.07933 0.27213 -0.11730 -0.14795 -0.07564 0.09468 -0.10139 0.10907 0.33605 0.07043 0.12754 -0.00249 -0.13308 0.17632 -0.07992 0.09881 -0.00433 0.00657 -0.26331 -0.12475 0.09239 0.04112 0.08161 0.04826 -0.07914 0.38667 -0.02112 0.23958 -0.01023 0.09521 0.05652 -0.02777 -0.04711 -0.01361 -0.02999 0.04750 -0.06859 0.01044 0.08559 0.00570 -0.40581 0.42134 -0.03626 0.07589 0.01445 0.07256 -0.07081 0.02670 -0.24584 -0.27657 0.00444 -0.30788 -1.19990 0.40763 -0.65736 -0.00342 -0.01315 0.36434 -0.26548 -0.48307 0.33130 0.03639 0.40114 -0.02269 0.42880 0.41795 0.06821 0.55480 -0.38421 0.58137 0.40920 0.71491 -0.47036 -0.01338 -0.81057 -0.09531 0.43487 -0.12296 0.31726 0.35690 0.09228 0.15164 0.42631 -0.25721 -0.13868 -0.33684 0.04757 -0.36077 -0.23033 0.24042 0.49678 -0.24851 0.07646 -0.15304 -0.22137 0.50860 -0.34103 0.02606 -0.09483 0.02445 -0.03219 0.05141 0.03919 -0.17070 -0.11445 -0.09811 0.35686 -0.28570 0.00841 0.00798 -0.01778 0.00088 0.00334 0.03806 -0.01918 -0.00433 -0.00609 -0.00168 -0.00181 0.01030 -0.01048 -0.01410 0.01521 0.01432 -0.02151 -0.05094 0.01041 -0.00056 0.00680 -0.01381 0.01314 0.01245 -0.01498 0.00243 -0.00122 -0.00770 0.00245 0.00061 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.8916 0.3347 2.9283 3.0793 -180.3457 -139.5002 -169.5115 5.1679 4.3842 5.5357 -17.2266 23.6189 -6.3924 5.1679 4.3842 5.5357 68.6426 53.1044 4.7501 50.4742 79.5517 106.4097 -15.3206 -12.2564 -6.3206 4.3279 -12626.5900 -4027.0226 -1259.2235 3.6094 0.0305 68.7623 200.3772 -89.8189 25.9369 -2702.6230 -2193.6849 -990.3734 21.7983 46.0308 32.0061 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:21,22,29,28,19,16,18,15,27,26,17,20,23,14,13,12,8,10,9,25,24,11,7,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53OOOONNC3C3C3C3C3CCCC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s5s8;s1s7;s2;s1s12;s6s12;s9;s8;s11;s10;s15s17;s6;s16;s18s21;s3s20;s3;s4s24;s24;s25;s26;s27s28;s12;s5;s13;s13;s14;s14;s15;s16;s17;s18;s6;s19;s20;s20;s21;s22;s23;s23;s2;s26;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1973792 0.0724730 0.0657197 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= 322 322 322 322 322 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 126934 LenC2= 19239 LenP2D= 57300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.69D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 320 320 320 320 320 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1299.06397079169 -1299.19037689542 -0.126406103735 -1299.46672789168 -0.276350996253 -1299.48895176286 -0.022223871187 -1299.51208759636 -0.023135833491 -1299.51443951012 -0.002351913764 -1299.51448556062 -0.000046050501 -1299.51450652651 -0.000020965887 -1299.51454620696 -0.000039680453 -1299.51454632844 -0.000000121478 -1299.51454683935 -0.000000510912 -1299.51454703998 -0.000000200630 -1299.51454706816 -0.000000028180 -1299.51454706914 -0.000000000979 -1299.51454706930 -0.000000000156 -1299.51454706937 -0.000000000072 -1299.51454707 16 1.295269465638e+03 -8.398955848114e+03 3.120421545294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003046. IVT= 366120 IEndB= 366120 NGot= 2818572288 MDV= 1177048183 LenX= 1177048183 LenY= 1176933498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.50799514e-01 1.31674024e-01 1.15210041e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 8 7 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 1 1 1 1 1 -0.021393876 0.003371929 -0.031752927 0.026721711 0.005499568 -0.008654370 -0.002142712 -0.006612648 -0.043763341 0.003730963 0.015001151 -0.022910613 0.006919772 0.034995331 0.010174585 -0.006100335 -0.007208540 0.005970108 -0.000469494 -0.035387394 -0.007781543 -0.016252487 -0.031361736 -0.014027716 0.017926944 0.008790440 0.009453439 -0.010207440 0.018594330 -0.001859155 0.010948425 0.010411858 0.010139404 -0.011642335 0.007527537 0.004189191 0.009340119 -0.023256163 0.004691810 0.002893349 -0.002226521 0.003380929 0.002702267 0.009313213 0.003505938 0.002333829 -0.004023185 0.000415347 0.003466884 -0.010087393 0.000249840 0.000834263 0.006510452 0.001549594 0.008202892 0.010809902 0.006265239 -0.010452172 -0.004829065 0.001290559 -0.000545397 -0.018418756 -0.003252177 -0.007119690 0.017805222 -0.000658334 0.018785806 -0.009963602 0.013528013 -0.009528745 -0.004659669 0.025421769 -0.007857923 0.008351126 0.002689455 -0.005764722 0.000203738 0.011676349 -0.005711797 0.011550576 -0.002561167 -0.004793252 -0.002711972 0.013722538 -0.004924246 0.007673486 0.001823109 -0.006886472 -0.001545047 0.012566989 0.001404618 0.005822524 0.001744648 0.005479676 -0.004112886 0.005957735 -0.006817769 0.000112011 0.006897626 0.007222869 0.007111726 -0.009182988 -0.004795669 -0.007189338 -0.000493733 0.002912980 0.005745054 0.002673050 0.002844067 -0.008097146 -0.001005854 0.000517390 -0.005967375 -0.001281762 -0.000674939 0.007167298 0.000817940 0.004411056 0.007370948 0.006859088 0.005191017 -0.000170918 0.002494408 -0.000876588 -0.006121885 -0.001286376 -0.000589696 0.010657170 -0.010872818 -0.004960394 -0.002075248 -0.003159123 -0.004747222 0.002832090 -0.001704859 0.002440461 -0.005463970 0.005790668 0.001928742 0.006641170 0.004285911 -0.002485078 -0.013257580 -0.009647368 0.002625942 -0.006194231 0.000940435 0.001206291 0.002837301 -0.005668627 -0.002368621 -0.000958197 0.005779588 -0.003252666 0.004886890 0.001568975 0.010369405 -0.015693573 -0.006989422 0.043763341 0.010448301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.55578047875 -1299.55580400415 -0.000023525407 -1299.55580395764 0.000000046510 -1299.55580407219 -0.000000114549 -1299.55580408536 -0.000000013172 -1299.55580408748 -0.000000002119 -1299.55580408752 -0.000000000037 -1299.55580408754 -0.000000000025 -1299.55580409 8 1.293198356068e+03 -8.128910892297e+03 2.986760863690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003046. IVT= 366120 IEndB= 366120 NGot= 2818572288 MDV= 1177048183 LenX= 1177048183 LenY= 1176933498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801412 -18.797648 -18.780394 -18.767248 -14.042495 -13.992970 -9.967985 -9.964871 -9.961873 -9.960766 -9.959273 -9.958619 -9.947972 -9.944256 -9.933391 -9.932234 -9.910140 -9.909553 -9.908820 -9.906777 -9.906638 -9.905277 -9.903863 -9.902155 -9.901295 -9.899742 -9.899152 -9.898524 -9.897507 -0.981551 -0.973846 -0.952943 -0.934926 -0.900378 -0.835314 -0.771736 -0.769631 -0.765624 -0.721311 -0.708769 -0.694973 -0.677899 -0.672741 -0.659459 -0.656387 -0.646831 -0.621480 -0.587709 -0.575550 -0.560085 -0.546329 -0.545553 -0.538845 -0.535123 -0.520030 -0.496082 -0.494720 -0.476629 -0.471537 -0.467974 -0.457092 -0.455488 -0.439343 -0.431985 -0.425608 -0.419122 -0.411101 -0.407466 -0.401239 -0.398883 -0.388474 -0.387853 -0.385258 -0.382566 -0.377639 -0.373685 -0.369858 -0.360418 -0.355899 -0.338754 -0.335202 -0.332152 -0.330197 -0.329719 -0.326508 -0.324800 -0.312966 -0.304386 -0.302660 -0.295430 -0.291913 -0.289050 -0.287846 -0.279675 -0.275455 -0.269401 -0.246239 -0.228915 -0.215897 -0.209634 -0.190672 -0.184719 -0.179348 -0.178034 -0.055471 -0.028081 -0.027667 -0.018562 -0.007224 0.001987 0.017633 0.030868 0.035593 0.054233 0.070829 0.080681 0.084156 0.092253 0.095151 0.100674 0.101190 0.104743 0.112037 0.113627 0.115218 0.117405 0.129473 0.131823 0.137274 0.138564 0.140019 0.140934 0.146003 0.152970 0.156193 0.157419 0.159620 0.163157 0.167547 0.176504 0.177349 0.180212 0.188715 0.192814 0.196318 0.200712 0.201476 0.211007 0.211785 0.217199 0.219831 0.231150 0.231898 0.237003 0.246519 0.248911 0.257530 0.259869 0.262866 0.264948 0.267108 0.269463 0.272902 0.278719 0.288521 0.291559 0.293991 0.304613 0.306311 0.311656 0.320870 0.326887 0.331079 0.336399 0.340389 0.342065 0.345983 0.350645 0.356882 0.357907 0.359321 0.363668 0.366092 0.367847 0.372734 0.374198 0.377232 0.380700 0.385133 0.386632 0.393292 0.394488 0.399921 0.403615 0.405611 0.406245 0.409089 0.415371 0.418243 0.420735 0.425053 0.429714 0.436476 0.438012 0.443211 0.448362 0.456698 0.460041 0.469021 0.474144 0.480482 0.483560 0.485325 0.494135 0.507479 0.516900 0.527467 0.532222 0.536129 0.545468 0.569884 0.578811 0.582747 0.586911 0.595763 0.599815 0.614066 0.619437 0.623220 0.626491 0.636526 0.639648 0.641898 0.646437 0.661993 0.672017 0.693659 0.703979 0.712714 0.717257 0.725589 0.739115 0.742343 0.771146 0.788019 0.800874 0.816152 0.830785 0.840640 0.844862 0.859388 0.866998 0.875752 0.886953 0.889114 0.905508 0.910719 0.912180 0.920855 0.927307 0.938470 0.946677 0.962915 0.971295 0.986567 0.989401 0.997971 1.002439 1.005843 1.007988 1.014740 1.018798 1.030602 1.046099 1.055804 1.070319 1.080904 1.090226 1.101643 1.110601 1.129574 1.130879 1.134618 1.141823 1.146177 1.164830 1.178953 1.184312 1.198278 1.212423 1.215133 1.238194 1.249129 1.254266 1.278117 1.288010 1.307028 1.328377 1.384940 1.429676 1.453195 1.464242 1.488840 1.495777 1.622816 1.715232 1.734424 1.802813 1.840712 22.265176 22.268381 22.462879 22.477687 22.516388 22.531939 22.543109 22.572355 22.583312 22.584032 22.590572 22.600537 22.615580 22.641518 22.644007 22.655167 22.669152 22.679955 22.690628 22.748015 22.774938 22.786132 22.819896 31.508954 31.520424 41.495620 41.531190 41.556276 41.572532 29.116635 29.115911 29.116996 29.118562 22.044998 22.048925 15.955383 15.959238 15.955942 15.958405 15.955642 15.957462 15.954116 15.954041 15.957883 15.957863 15.956248 15.952659 15.950887 15.955107 15.955130 15.955149 15.956573 15.954551 15.954559 15.956136 15.956328 15.955246 15.956150 2.459497 2.508232 2.654925 2.532254 1.807899 1.772609 1.573982 1.584804 1.580637 1.620625 1.593051 1.706755 1.702175 1.693980 1.741823 1.692954 1.751008 1.632884 1.503755 1.508026 1.545811 1.582864 1.700073 1.485613 1.649620 1.549821 1.493856 1.451290 1.332121 1.403512 1.597130 1.307535 1.278210 1.241535 1.415934 1.477935 1.373255 1.417056 1.387288 1.377814 1.472095 1.332668 1.419510 1.265014 1.139299 1.365170 1.413698 1.477365 1.294133 1.651657 1.522117 1.514562 1.421928 1.355036 1.554640 1.502958 1.189216 1.516306 1.550276 1.221331 2.087414 1.888819 1.887885 1.867795 1.983562 1.415608 1.381271 1.245197 2.215639 1.422042 1.431331 1.374065 1.635405 1.723039 1.628255 1.461876 1.552165 1.512230 1.640049 1.629914 1.517960 1.881658 1.618867 1.764548 1.337152 1.605106 1.193947 1.283946 1.621741 1.580411 1.791530 1.494347 1.389964 1.316325 1.881169 1.622338 1.281790 1.433696 1.285176 1.459688 1.432062 1.213276 1.521279 1.526832 1.493557 1.421436 1.710378 1.632986 1.552023 1.798629 1.653653 1.448011 1.617397 1.582330 1.652092 1.760074 1.765920 1.627803 1.512282 1.449175 1.217150 1.340275 1.233440 1.171282 1.448033 1.663309 1.698065 1.470138 1.247058 1.629431 1.323063 1.617679 1.471911 1.596582 1.330905 1.747616 1.471677 1.314574 1.674243 1.421739 1.627003 1.804135 1.661288 1.540157 1.557957 1.636461 1.415448 1.410076 1.839710 1.843775 1.745741 1.813187 1.756443 1.831863 1.632790 1.916899 1.844978 1.703227 1.678557 2.130683 1.701269 1.844928 1.674065 1.814944 1.786319 1.985704 1.911857 1.934026 1.958223 1.867938 1.989600 2.112321 1.742707 2.188426 2.184222 2.337818 2.240401 1.565546 2.032282 2.184092 1.983567 2.018074 2.191368 1.939962 1.994450 1.599715 1.703781 1.995403 2.119279 2.026963 2.340530 2.134136 1.922565 2.169526 1.951450 2.577243 2.317464 2.596490 2.277686 2.404619 2.960635 1.967209 2.585204 2.393008 2.158686 2.288292 2.534379 2.429270 2.572543 2.743716 2.794115 2.514157 2.518206 2.767589 2.416408 2.477541 2.571758 2.839397 2.582867 2.728147 2.663679 2.734551 3.021169 2.944633 2.885343 2.916384 2.784526 2.884055 2.924911 2.905311 2.853360 2.981063 2.897181 2.814123 2.796725 2.920143 2.924043 2.745595 2.990194 2.796093 2.783371 2.860290 2.806285 2.905572 2.802499 2.850996 2.693330 2.773735 2.711131 2.758961 2.673693 2.867337 2.849498 2.803678 2.769290 2.750646 2.641823 2.709341 2.768597 2.708619 3.029495 2.916242 2.817258 2.909125 2.782612 2.909423 2.759022 3.095833 2.958188 2.892872 2.938916 2.927513 2.938419 3.302160 3.691546 3.779986 4.718327 5.079295 5.366970 5.363288 57.408962 57.410298 57.407330 57.409466 57.407543 57.407433 57.408760 57.404396 57.404640 57.404803 57.406567 57.402010 57.384493 57.388018 57.386545 57.397774 57.394776 57.400550 57.398792 57.395768 57.382018 57.385890 57.384100 80.072431 80.071581 105.849589 105.845693 105.841310 105.841486 1.293198356068D+03 PT21215.400S 2017-08-31T17:21:28.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13215 0.85955 0.92989 0.90198 1.31688 1.02024 1.15158 0.43865 0.16334 0.35283 1.13230 0.85950 0.94320 0.91349 1.17352 1.14155 1.14721 0.42614 0.33148 0.34905 1.13214 0.85960 0.92697 0.89685 1.08024 1.18283 1.22980 0.24686 0.33950 0.41003 1.13223 0.85949 0.94528 0.89005 1.21285 1.18144 1.09204 0.41761 0.36492 0.32276 1.15903 0.83115 0.82249 0.71719 1.02476 1.00350 1.13417 0.19284 0.17498 0.38237 1.15933 0.83095 0.83447 0.76859 0.92049 1.08865 1.05260 0.09226 0.24537 0.28420 1.17416 0.81371 0.74780 0.41479 0.89898 0.92411 0.86216 -0.02274 0.00202 0.16928 1.17421 0.81374 0.75056 0.41135 0.90328 0.91249 0.85242 -0.01897 -0.10199 0.14279 1.17427 0.81383 0.76426 0.27453 0.90901 0.85926 0.85957 -0.03169 0.01660 0.11901 1.17426 0.81384 0.76340 0.27427 0.86305 0.93982 0.82662 0.00580 -0.01474 0.15495 1.17434 0.81381 0.76864 0.29779 0.91110 0.82861 0.82872 0.01675 -0.07630 0.14368 1.17437 0.81401 0.74271 0.55540 0.82478 0.91486 0.83361 0.05214 0.17258 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0.33640 0.34039 0.34207 0.34598 0.35064 0.35688 0.35791 0.35932 0.36367 0.36609 0.36785 0.37273 0.37420 0.37723 0.38070 0.38513 0.38663 0.39329 0.39449 0.39992 0.40362 0.40561 0.40625 0.40909 0.41537 0.41824 0.42073 0.42505 0.42971 0.43648 0.43801 0.44321 0.44836 0.45670 0.46004 0.46902 0.47414 0.48048 0.48356 0.48533 0.49413 0.50748 0.51690 0.52747 0.53222 0.53613 0.54547 0.56988 0.57881 0.58275 0.58691 0.59576 0.59981 0.61407 0.61944 0.62322 0.62649 0.63653 0.63965 0.64190 0.64644 0.66199 0.67202 0.69366 0.70398 0.71271 0.71726 0.72559 0.73912 0.74234 0.77115 0.78802 0.80087 0.81615 0.83079 0.84064 0.84486 0.85939 0.86700 0.87575 0.88695 0.88911 0.90551 0.91072 0.91218 0.92086 0.92731 0.93847 0.94668 0.96291 0.97129 0.98657 0.98940 0.99797 1.00244 1.00584 1.00799 1.01474 1.01880 1.03060 1.04610 1.05580 1.07032 1.08090 1.09023 1.10164 1.11060 1.12957 1.13088 1.13462 1.14182 1.14618 1.16483 1.17895 1.18431 1.19828 1.21242 1.21513 1.23819 1.24913 1.25427 1.27812 1.28801 1.30703 1.32838 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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-0.09067 0.04076 1.17447 0.81397 0.74301 0.56433 0.81490 0.89933 0.82207 0.04026 0.17314 0.03131 1.17439 0.81409 0.74755 0.62245 0.96771 0.72540 0.90294 0.20022 0.01997 0.13450 1.17434 0.81420 0.73220 0.64572 0.86906 0.89305 0.86893 0.10950 0.15136 0.16980 1.17429 0.81419 0.74135 0.53573 0.84623 0.92355 0.87518 0.21759 0.15065 0.12313 1.17437 0.81397 0.75116 0.56191 0.80394 0.94397 0.86545 0.18992 0.18479 0.09283 1.17428 0.81413 0.74147 0.54378 0.84425 0.93031 0.87431 0.20499 0.13241 0.14981 1.17432 0.81415 0.74399 0.53942 0.83558 0.92652 0.87365 0.19411 0.17328 0.09568 1.17441 0.81413 0.75325 0.54332 0.81291 0.90036 0.88630 0.20168 -0.03906 0.15334 1.17431 0.81421 0.73093 0.63939 0.80068 0.94801 0.88872 0.04524 0.22093 0.12667 1.17439 0.81416 0.75040 0.53036 0.82428 0.90234 0.88364 0.23289 -0.00919 0.15538 1.17442 0.81416 0.75472 0.53598 0.80825 0.91267 0.87810 0.18001 0.02127 0.13608 1.17443 0.81409 0.74817 0.62202 0.71363 0.95621 0.90783 0.05264 0.16659 0.12974 1.17438 0.81405 0.76919 0.28109 0.81646 0.84485 0.89398 -0.05496 0.19666 -0.00186 1.17440 0.81399 0.77034 0.33092 0.94114 0.84105 0.76549 0.04177 0.18160 0.02190 1.17432 0.81418 0.74808 0.51603 0.93052 0.81330 0.89318 0.13002 0.25685 0.03998 1.17435 0.81415 0.75071 0.52745 0.91301 0.79940 0.91609 0.15071 0.23727 0.03950 1.17438 0.81417 0.75003 0.53459 0.89101 0.78972 0.93029 -0.00628 0.22936 0.14611 1.17440 0.81420 0.75350 0.51939 0.91588 0.78553 0.90625 0.09041 0.24136 0.01583 0.51484 0.28636 0.49288 0.20272 0.50970 0.24544 0.51228 0.26985 0.51033 0.26921 0.51637 0.27849 0.51465 0.25012 0.51548 0.23211 0.51656 0.23845 0.51505 0.25291 0.50012 0.20634 0.51600 0.26334 0.51476 0.26589 0.51134 0.27977 0.51617 0.26206 0.51603 0.26141 0.51271 0.26015 0.51363 0.27912 0.48983 0.16857 0.51593 0.23718 0.51128 0.23962 0.51592 0.26058 0.51588 0.25777 0.47290 0.15101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N 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 H H H H H -0.300975 -0.449321 -0.336938 -0.436102 -0.480681 -0.319352 0.006495 0.181884 0.251716 0.211513 0.284725 -0.076786 -0.309236 -0.428158 -0.401887 -0.382319 -0.409758 -0.370700 -0.200644 -0.389093 -0.258637 -0.215668 -0.285354 0.266167 0.117402 -0.316447 -0.322634 -0.253378 -0.216754 0.198801 0.304406 0.244854 0.217871 0.220461 0.205138 0.235229 0.252411 0.244989 0.232045 0.293545 0.220658 0.219350 0.208887 0.221775 0.222560 0.227142 0.207253 0.341599 0.246898 0.249098 0.223498 0.226356 0.376097 0.00000 1.05876380e+00 1.83956053e-02 6.50621148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6911 0.0468 1.6537 3.1590 -196.4265 -143.3048 -159.8483 10.1962 6.0059 3.4046 -29.8999 23.2217 6.6782 10.1962 6.0059 3.4046 111.1296 73.3949 -8.2076 95.7276 117.8181 107.7687 -4.2238 2.3003 -40.7500 -7.4014 -16044.0448 -3849.1810 -2770.4051 -1016.9907 611.1966 -597.0397 407.9692 754.5174 326.6775 -3251.0102 -2945.6435 -1142.0075 203.0390 322.9844 -381.7089 0 -1299.5558041 5.752E-9 7.822E-6 -22.2298804,17.2647802,4.9651002,7.580635,4.4652201,2.5312313 C01 [X(C23H24N2O4)] 1.0587638 0.0183956 0.6506211 @ -0.000011222 0.000011644 0.000021957 -0.000021910 0.000000960 0.000018422 -0.000011318 -0.000000213 0.000004979 0.000009097 0.000002617 0.000018046 -0.000000480 -0.000008621 0.000002865 0.000011527 -0.000013676 0.000003048 0.000011979 0.000023902 0.000010984 0.000004682 0.000004752 0.000001082 -0.000008369 -0.000007943 -0.000010365 -0.000001422 -0.000006895 -0.000002619 0.000000233 -0.000022123 -0.000023121 0.000023834 -0.000000534 -0.000027489 0.000005914 0.000001748 0.000004672 0.000003831 0.000005542 0.000000730 -0.000000365 -0.000005139 0.000004164 0.000001168 0.000002980 -0.000002149 -0.000006880 0.000003329 0.000000345 -0.000001153 0.000001160 0.000002408 -0.000001893 -0.000000716 -0.000002603 -0.000020204 0.000013151 0.000003391 0.000003612 0.000004720 0.000005177 0.000000031 -0.000004073 0.000002812 0.000019862 -0.000000325 -0.000010448 0.000012960 -0.000002260 -0.000007364 0.000004242 -0.000002054 -0.000017379 -0.000012853 0.000001194 0.000002469 -0.000001318 0.000002439 0.000008215 0.000008184 -0.000001743 -0.000008994 -0.000000923 -0.000002885 -0.000006869 -0.000004128 0.000001920 0.000002747 -0.000002481 -0.000001450 0.000002803 0.000000093 0.000002425 0.000000745 0.000000795 -0.000001666 -0.000002476 -0.000008801 0.000002325 -0.000001679 0.000002792 -0.000004992 -0.000003069 0.000000605 -0.000002739 -0.000000070 0.000004474 0.000003996 0.000000296 -0.000000092 -0.000004408 -0.000000419 0.000001585 -0.000001834 0.000001642 -0.000005301 0.000002894 0.000010692 -0.000002679 -0.000002822 0.000001165 0.000011840 -0.000004054 0.000002224 -0.000005757 -0.000004284 -0.000005270 0.000000967 0.000004445 0.000000310 0.000000615 -0.000001625 0.000001588 -0.000015101 0.000005951 -0.000001571 0.000006997 -0.000003434 -0.000000020 0.000001876 0.000007664 -0.000002474 -0.000000954 0.000001200 -0.000000150 0.000001957 -0.000000709 -0.000003084 -0.000001384 -0.000001591 -0.000001823 0.000001306 -0.000000174 -0.000000757 -0.000010071 0.000002025 0.000002285 368.2570999999997 AuxInfo=1/0/N:21,22,29,28,19,16,18,15,27,26,17,20,23,14,13,12,8,10,9,25,24,11,7,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53OOOONNC3C3C3C3C3CCCC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s5s8;s1s7;s2;s1s12;s6s12;s9;s8;s11;s10;s15s17;s6;s16;s18s21;s3s20;s3;s4s24;s24;s25;s26;s27s28;s12;s5;s13;s13;s14;s14;s15;s16;s17;s18;s6;s19;s20;s20;s21;s22;s23;s23;s2;s26;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000155763 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.2570999999997 0 1 AuxInfo=1/0/N:21,22,29,28,19,16,18,15,27,26,17,20,23,14,13,12,8,10,9,25,24,11,7,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53OOOONNC3C3C3C3C3CCCC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s5s8;s1s7;s2;s1s12;s6s12;s9;s8;s11;s10;s15s17;s6;s16;s18s21;s3s20;s3;s4s24;s24;s25;s26;s27s28;s12;s5;s13;s13;s14;s14;s15;s16;s17;s18;s6;s19;s20;s20;s21;s22;s23;s23;s2;s26;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2436.inp" -scrdir="/scratch/" chk=000155763-Freq.chk nprocshared=8 mem=21GB #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 000155763 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000159 0.000043 0.095560 0.023764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.400327e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2549.3958690588 338 792 338 104 104 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 53 53 53 1.00e+00 60 F C23H24N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.2570999999997 AuxInfo=1/0/N:21,22,29,28,19,16,18,15,27,26,17,20,23,14,13,12,8,10,9,25,24,11,7,6,5,2,4,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3/rA:53OOOONNC3C3C3C3C3CCCC3C3C3C3C3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;s5s8;s1s7;s2;s1s12;s6s12;s9;s8;s11;s10;s15s17;s6;s16;s18s21;s3s20;s3;s4s24;s24;s25;s26;s27s28;s12;s5;s13;s13;s14;s14;s15;s16;s17;s18;s6;s19;s20;s20;s21;s22;s23;s23;s2;s26;s27;s28;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1973792 0.0724730 0.0657197 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= 24753 NPrTT= 126934 LenC2= 19239 LenP2D= 57300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 4.69D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 320 320 320 320 320 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1299.13531514811 -1299.23140359296 -0.096088444853 -1299.49413260016 -0.262729007201 -1299.52839540022 -0.034262800054 -1299.55285662998 -0.024461229770 -1299.55565828960 -0.002801659618 -1299.55571146793 -0.000053178322 -1299.55573111396 -0.000019646032 -1299.55568466204 0.000046451920 -1299.55568389703 0.000000765011 -1299.55568528055 -0.000001383524 -1299.55568537418 -0.000000093634 -1299.55568541163 -0.000000037446 -1299.55568541269 -0.000000001061 -1299.55568541298 -0.000000000293 -1299.55568541297 0.000000000014 -1299.55568541 16 1.293199036416e+03 -8.128912587516e+03 2.986761996629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1661003606. IVT= 366680 IEndB= 366680 NGot= 2818572288 MDV= 1177047623 LenX= 1177047623 LenY= 1176932938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 2818571416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1660652670. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 5.93D+02 1.18D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.27D+02 1.96D+00. 159 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 7.91D-01 7.25D-02. 159 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 3.60D-04 1.51D-03. 114 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 9.14D-08 2.71D-05. 12 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 7.43D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.49D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 765 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.583 -15.845 281.234 -42.618 29.637 301.095 420.658 -20.903 523.735 -116.874 70.430 626.052 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6006.200S 2017-08-31T17:34:07.000+02:00 -18.80141 -18.79763 -18.78038 -18.76725 -14.04250 -13.99296 -9.96798 -9.96486 -9.96185 -9.96077 -9.95927 -9.95861 -9.94796 -9.94425 -9.93339 -9.93222 -9.91013 -9.90955 -9.90882 -9.90677 -9.90663 -9.90526 -9.90385 -9.90215 -9.90128 -9.89974 -9.89915 -9.89852 -9.89749 -0.98155 -0.97384 -0.95294 -0.93492 -0.90037 -0.83531 -0.77174 -0.76962 -0.76562 -0.72130 -0.70876 -0.69497 -0.67789 -0.67274 -0.65945 -0.65638 -0.64683 -0.62148 -0.58770 -0.57555 -0.56008 -0.54632 -0.54555 -0.53884 -0.53512 -0.52003 -0.49608 -0.49472 -0.47662 -0.47153 -0.46797 -0.45709 -0.45548 -0.43934 -0.43198 -0.42560 -0.41912 -0.41110 -0.40746 -0.40123 -0.39888 -0.38847 -0.38785 -0.38525 -0.38256 -0.37763 -0.37368 -0.36985 -0.36041 -0.35589 -0.33875 -0.33520 -0.33215 -0.33019 -0.32971 -0.32650 -0.32479 -0.31296 -0.30438 -0.30265 -0.29543 -0.29191 -0.28904 -0.28784 -0.27967 -0.27545 -0.26939 -0.24624 -0.22892 -0.21589 -0.20963 -0.19067 -0.18472 -0.17934 -0.17803 -0.05546 -0.02807 -0.02767 -0.01855 -0.00722 0.00200 0.01765 0.03087 0.03560 0.05424 0.07083 0.08068 0.08417 0.09226 0.09516 0.10068 0.10119 0.10475 0.11206 0.11364 0.11523 0.11741 0.12948 0.13184 0.13728 0.13857 0.14001 0.14094 0.14602 0.15298 0.15620 0.15743 0.15962 0.16316 0.16755 0.17652 0.17736 0.18021 0.18873 0.19283 0.19633 0.20072 0.20149 0.21102 0.21181 0.21724 0.21987 0.23115 0.23191 0.23705 0.24655 0.24891 0.25757 0.25993 0.26289 0.26499 0.26719 0.26954 0.27292 0.27883 0.28856 0.29161 0.29399 0.30465 0.30637 0.31167 0.32090 0.32691 0.33112 0.33640 0.34041 0.34208 0.34597 0.35065 0.35692 0.35794 0.35933 0.36371 0.36610 0.36787 0.37275 0.37422 0.37731 0.38067 0.38515 0.38663 0.39330 0.39453 0.39995 0.40360 0.40565 0.40625 0.40913 0.41543 0.41827 0.42075 0.42507 0.42978 0.43648 0.43804 0.44324 0.44838 0.45676 0.46005 0.46904 0.47418 0.48050 0.48357 0.48533 0.49418 0.50753 0.51699 0.52747 0.53225 0.53616 0.54547 0.56989 0.57883 0.58279 0.58692 0.59576 0.59983 0.61405 0.61944 0.62326 0.62649 0.63653 0.63967 0.64194 0.64644 0.66201 0.67204 0.69367 0.70399 0.71272 0.71727 0.72559 0.73913 0.74234 0.77118 0.78803 0.80089 0.81616 0.83080 0.84068 0.84488 0.85942 0.86701 0.87576 0.88698 0.88911 0.90555 0.91072 0.91219 0.92088 0.92734 0.93846 0.94670 0.96294 0.97129 0.98660 0.98941 0.99800 1.00244 1.00587 1.00802 1.01480 1.01881 1.03060 1.04611 1.05582 1.07035 1.08100 1.09023 1.10167 1.11058 1.12963 1.13091 1.13466 1.14184 1.14622 1.16484 1.17899 1.18432 1.19838 1.21245 1.21519 1.23827 1.24917 1.25431 1.27813 1.28802 1.30706 1.32841 1.38496 1.42970 1.45321 1.46427 1.48887 1.49580 1.62281 1.71522 1.73444 1.80285 1.84073 22.26518 22.26839 22.46289 22.47769 22.51639 22.53195 22.54312 22.57236 22.58332 22.58404 22.59058 22.60055 22.61559 22.64153 22.64402 22.65518 22.66916 22.67997 22.69064 22.74803 22.77494 22.78614 22.81990 31.50897 31.52042 41.49562 41.53120 41.55628 41.57255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N 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 H H H H H -0.301036 -0.449291 -0.337006 -0.436133 -0.480746 -0.319335 0.006766 0.181990 0.251796 0.211282 0.284802 -0.076668 -0.309303 -0.428294 -0.401850 -0.382174 -0.409981 -0.370652 -0.200713 -0.388856 -0.258612 -0.215742 -0.285435 0.266397 0.117480 -0.316705 -0.322588 -0.253373 -0.216798 0.198742 0.304415 0.244839 0.217881 0.220484 0.205154 0.235163 0.252366 0.245042 0.232032 0.293554 0.220668 0.219298 0.208825 0.221750 0.222586 0.227140 0.207248 0.341598 0.246946 0.249098 0.223483 0.226386 0.376079 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.301036 -0.107693 -0.337006 -0.060053 -0.176332 -0.025781 0.006766 0.181990 0.251796 0.211282 0.284802 0.122074 0.153417 -0.002656 -0.166687 -0.129809 -0.164938 -0.138620 0.019955 0.039267 -0.036862 0.006844 0.148953 0.266397 0.117480 -0.069759 -0.073490 -0.029890 0.009588 0.00000 -9.66916839e-01 2.88058001e-01 7.26191265e-01 2.64582966e+02 -1.58446796e+01 2.81233632e+02 -4.26177550e+01 2.96371296e+01 3.01094607e+02 -7.3193 -4.9022 -3.6661 -0.0010 -0.0006 0.0002 2.5683 9.8172 14.7632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.5229 9.7786 14.6653 27.9290 36.6251 53.2233 68.2694 80.2329 102.8052 107.4325 120.2817 123.5199 155.7515 170.6761 185.9407 187.4787 191.6872 218.7807 228.5603 251.1112 258.6621 284.5623 303.7776 312.8547 328.3667 347.9639 365.0228 415.7152 435.1201 440.8896 442.6797 471.9998 493.9786 494.9361 505.8298 525.5603 534.2617 543.8796 551.6491 553.9776 564.4649 575.3119 589.7719 607.6045 628.5816 647.1938 708.3748 718.3615 720.4191 743.8685 749.7306 755.1004 758.3853 772.5690 783.9110 785.3664 819.9599 823.5754 834.7393 840.4072 846.2790 855.6556 856.8548 904.1110 909.8365 933.4057 936.3160 944.9850 958.9686 973.0654 981.8711 986.9562 1004.5820 1012.8828 1028.8822 1031.4800 1059.6078 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