Gaussian 09 GINC-KIMIK2133 CBGUSER 000065908 EM64L-G09RevD.01 31-May-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 350.2236999999997 0 1 AuxInfo=1/0/N:21,27,26,10,11,12,13,16,23,22,17,19,18,25,24,14,20,15,9,7,8,5,6,2,1,4,3/E:(4,5)(6,7)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1/rA:52O1OOONNN2N2NCCCCC3C3CCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6s10;s6s11;s1s5;s6s7s8;s14;s2s16;s7;s18;s8s9s19;s17;s18;s19;s3s22;s4s23s24;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s21;s21;s21;s22;s23;s2;s9;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29431.inp" -scrdir="/scratch/" chk=000065908.chk nprocshared=8 mem=31GB #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 000065908 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 16 16 16 16 14 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 2 2 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 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 26 26 26 27 27 27 14 17 44 24 26 25 27 10 11 14 12 13 15 15 18 15 20 20 45 46 12 28 29 13 30 31 32 33 34 35 16 17 36 37 21 38 19 22 20 23 39 40 41 24 42 25 43 25 47 48 49 50 51 52 1.2337 1.4266 0.9716 1.3624 1.4262 1.3614 1.4266 1.4605 1.4641 1.3926 1.4719 1.4695 1.3997 1.3672 1.3446 1.3617 1.3465 1.4173 1.0136 1.0121 1.5271 1.0968 1.0945 1.5285 1.0913 1.097 1.0972 1.0959 1.0965 1.097 1.5077 1.5204 1.0963 1.0949 1.5224 1.0966 1.4046 1.3928 1.392 1.4059 1.0956 1.0942 1.0954 1.3981 1.0889 1.3914 1.0865 1.3904 1.0946 1.0946 1.0933 1.0946 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 17 24 25 10 10 11 12 12 13 15 15 20 20 45 5 5 5 12 12 28 5 5 5 13 13 30 6 6 6 10 10 32 6 6 6 11 11 34 1 1 5 6 6 7 14 14 14 17 17 36 2 2 2 16 16 21 7 7 19 18 18 20 8 8 9 17 17 17 39 39 40 18 18 24 19 19 25 3 3 22 4 4 23 3 3 3 47 47 48 4 4 4 50 50 51 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 44 26 27 11 14 14 13 15 15 18 20 45 46 46 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 5 16 16 7 8 8 17 36 37 36 37 37 16 21 38 21 38 38 19 22 22 20 23 23 9 19 19 39 40 41 40 41 41 24 42 42 25 43 43 22 25 25 23 24 24 47 48 49 48 49 49 50 51 52 51 52 52 108.0886 117.0226 117.0635 113.893 120.3175 125.783 116.0016 117.6635 119.5825 118.2607 116.181 115.6519 118.47 116.362 110.7055 107.1843 111.0538 110.416 109.8832 107.5167 110.6725 112.3994 106.8403 109.5359 110.1573 107.1346 110.3425 108.9475 112.2008 110.1426 107.4966 107.6657 110.4453 111.3745 109.2081 107.6107 110.1679 107.9933 124.1405 119.3203 116.5391 117.9371 118.0408 124.022 109.3911 107.9125 109.6198 109.9964 110.055 109.8319 108.7393 108.6543 108.1649 110.6649 111.4426 109.099 121.4609 120.7218 117.8173 116.1476 120.9597 122.8928 116.7025 123.9278 119.3697 111.0891 111.3673 110.2656 108.8022 106.5786 108.5856 121.5598 119.359 119.0812 120.0068 122.0066 117.9849 119.339 120.5679 120.0931 119.7134 120.7233 119.5633 110.5005 110.6141 108.2551 110.1016 108.6563 108.6496 110.6101 108.2496 110.4913 108.6574 110.103 108.6662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 26 26 24 24 24 27 27 25 25 25 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 18 18 15 15 20 20 15 15 45 45 46 46 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 5 5 5 14 14 14 36 36 36 37 37 37 2 2 2 16 16 16 38 38 38 7 7 22 22 7 7 19 19 18 18 23 23 18 18 20 20 18 18 42 42 19 19 43 43 3 3 22 22 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 17 17 17 24 24 26 26 26 25 25 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 15 15 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 16 21 38 22 25 47 48 49 23 24 50 51 52 12 28 29 12 28 29 13 30 31 13 30 31 1 16 1 16 10 32 33 10 32 33 11 34 35 11 34 35 7 8 7 8 6 8 19 22 6 7 9 19 8 19 8 19 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 17 36 37 17 36 37 2 21 38 2 21 38 2 21 38 39 40 41 39 40 41 39 40 41 20 23 20 23 24 42 24 42 8 9 8 9 25 43 25 43 3 25 3 25 4 24 4 24 4 23 4 23 76.0397 -163.4398 -45.131 -89.9922 89.9982 61.4709 -60.7149 -179.6511 -89.9875 89.9958 -60.7116 -179.6516 61.467 56.5611 -63.9188 178.9116 -124.3094 115.2107 -1.9589 -56.3411 -179.1674 63.5944 124.5852 1.759 -115.4793 0.0032 179.8779 179.0221 -1.1032 51.5039 -69.5327 171.3472 -157.3504 81.6131 -37.507 -51.3604 -170.8749 69.9399 158.0779 38.5634 -80.6218 -149.9997 29.9743 0.0829 -179.9431 -179.9765 0.0512 -0.0304 179.9822 179.9849 -0.0428 -179.9957 0.0149 -1.7544 178.2355 143.4082 -36.6019 -51.6986 68.6228 -174.3421 66.837 -172.8416 -55.8065 -174.7299 -54.4085 62.6266 51.3389 173.1032 -69.3901 175.8138 -62.4219 55.0848 -66.5884 55.1758 172.6825 0.6996 -118.9546 121.4584 -179.1815 61.1643 -58.4227 -58.4351 -177.7061 60.7036 59.9283 -59.3427 179.067 -178.9287 61.8003 -59.79 -58.8209 179.725 59.1087 60.5014 -60.9527 178.431 -176.5377 62.0082 -58.6082 0.0052 -179.9925 179.9929 -0.0048 179.992 0.0439 0.0042 -179.9439 0.0028 -179.9863 -179.9996 0.0112 0.0017 179.5224 -179.9957 -0.4751 179.9899 -0.0007 -0.0619 179.9476 179.9854 0.0019 0.4457 -179.5377 0.0238 -179.9929 -179.9858 -0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 16630 LenP2D= 50641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.05D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00311 0.00525 0.00675 0.00738 0.00776 0.01022 0.01076 0.01137 0.01325 0.01473 0.01478 0.01510 0.01738 0.01892 0.01966 0.02077 0.02106 0.02117 0.02147 0.02153 0.02173 0.02186 0.02217 0.02275 0.02382 0.02419 0.02527 0.02954 0.03450 0.03762 0.04006 0.04409 0.04591 0.04656 0.04756 0.04854 0.05420 0.05470 0.05589 0.05724 0.05752 0.05817 0.06178 0.06246 0.07533 0.08255 0.08614 0.09032 0.09063 0.09109 0.09188 0.09343 0.10203 0.10209 0.10248 0.10751 0.10817 0.12604 0.13064 0.15031 0.15832 0.15881 0.15959 0.16000 0.16000 0.16001 0.16007 0.16008 0.16030 0.16065 0.16072 0.16203 0.16260 0.16721 0.17104 0.17422 0.19980 0.22305 0.22868 0.23470 0.23780 0.23993 0.24280 0.24808 0.24949 0.24987 0.24994 0.25087 0.25124 0.25259 0.25422 0.26327 0.28203 0.29047 0.29309 0.29985 0.30606 0.30780 0.32858 0.33800 0.33936 0.34003 0.34030 0.34051 0.34076 0.34094 0.34116 0.34145 0.34192 0.34233 0.34258 0.34278 0.34282 0.34296 0.34323 0.34354 0.34416 0.34438 0.34565 0.34784 0.34917 0.35089 0.35240 0.36322 0.36533 0.39114 0.40205 0.41304 0.41639 0.41873 0.42683 0.44208 0.44815 0.45440 0.45624 0.45679 0.45920 0.46218 0.48637 0.49625 0.50460 0.50763 0.51451 0.52589 0.53237 0.53775 0.54653 0.56290 0.87093 RFO step: Lambda=-1.26421840D-07. 1 2 3 0.00124580 0.00000102 0.00000000 0.00000140 0.00000130 0.00000130 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 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 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0.00079 0.00077 0.00088 0.00083 0.00062 0.00073 0.00068 -0.00044 -0.00023 -0.00042 -0.00020 0.00003 0.00020 0.00001 0.00018 0.00065 0.00047 0.00043 0.00025 0.00014 0.00039 0.00037 0.00063 0.00016 0.00024 -0.00002 0.00007 0.00008 0.00012 -0.00016 -0.00012 -0.00018 -0.00022 -0.00028 -0.00031 2.42457 2.76965 1.89292 2.66742 2.80322 2.67579 2.80357 2.80298 2.79601 2.61610 2.78290 2.77791 2.62479 2.56829 2.61657 2.62263 2.55224 2.60297 1.92363 1.91770 2.91931 2.09472 2.08191 2.92560 2.07896 2.09565 2.09697 2.07883 2.08090 2.09787 2.90328 2.93372 2.09546 2.09341 2.89518 2.10337 2.73240 2.70094 2.75001 2.69043 2.08802 2.08982 2.08455 2.63872 2.06517 2.64052 2.07128 2.72511 2.09053 2.08713 2.07950 2.08780 2.07993 2.09125 1.83068 2.00676 1.99471 1.99122 2.09283 2.19833 2.01046 2.15040 2.12186 2.03011 2.05141 2.05650 2.13525 2.09106 1.92636 1.90392 1.87731 1.91112 1.94204 1.90237 1.92775 1.92690 1.90269 1.91872 1.90017 1.88687 1.92286 1.91208 1.88848 1.90562 1.93369 1.90086 1.92045 1.88470 1.91212 1.93573 1.90653 1.90409 2.10517 2.11114 2.06685 2.05618 2.02377 2.20324 1.95415 1.90470 1.92892 1.89829 1.90304 1.87272 1.93668 1.86314 1.91650 1.94851 1.88431 1.91488 2.13784 2.07765 2.06756 2.01392 2.09000 2.17919 2.03279 2.12966 2.12074 1.92280 1.94448 1.91359 1.90164 1.88330 1.89680 2.11264 2.07932 2.09113 2.11032 2.13608 2.03664 2.06705 2.11665 2.09826 2.07372 2.12292 2.08595 1.91620 1.93779 1.83802 1.91995 1.91817 1.93225 1.93490 1.84045 1.92101 1.93014 1.91707 1.91913 1.03971 -3.11674 -1.04206 -2.08347 1.11125 1.13752 -0.98933 -3.08146 -2.01873 1.16025 -1.01360 -3.10311 1.11094 0.95761 -1.14289 3.07928 -2.22481 1.95789 -0.10314 -0.95861 -3.08442 1.12848 2.22670 0.10088 -1.96940 0.01091 -3.12377 3.10646 -0.02822 0.95801 -1.13868 3.07437 -2.15120 2.03530 -0.03484 -0.95702 -3.07205 1.13930 2.15276 0.03774 -2.03410 3.11201 -0.02776 0.00482 -3.13495 3.12685 -0.01677 0.00193 3.12540 -3.12940 0.01420 -3.13735 0.00356 -0.00546 3.13681 3.10657 -0.03435 -0.91365 1.18693 -3.00281 1.18251 -3.00009 -0.90665 -2.99651 -0.89592 1.19752 0.91606 3.00024 -1.18364 3.04669 -1.15231 0.94699 -1.17255 0.91164 3.01093 0.13704 -1.96549 2.26226 -3.01149 1.16917 -0.88627 -0.98877 -3.06483 1.11221 1.11748 -0.95858 -3.06472 -3.12878 1.07834 -1.02780 -1.03923 3.13129 1.03089 1.08002 -1.03264 -3.13304 -3.11496 1.05556 -1.04484 0.01321 -3.11634 -3.11037 0.04327 -3.13841 -0.01172 -0.01420 3.11249 -0.01602 3.12486 3.11283 -0.02947 -0.02324 3.09948 3.13161 -0.02885 -3.12387 -0.03482 0.03272 3.12177 -3.13086 -0.02585 0.02857 3.13358 -0.03644 -3.14038 -3.12397 0.05527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.005954 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.638746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 16 16 16 17 17 18 18 19 19 21 21 21 22 22 23 23 24 26 26 26 27 27 27 14 17 44 24 26 25 27 10 11 14 12 13 15 15 18 15 20 20 45 46 12 28 29 13 30 31 32 33 34 35 16 17 36 37 21 38 19 22 20 23 39 40 41 24 42 25 43 25 47 48 49 50 51 52 1.2831 1.4657 1.0017 1.4115 1.4835 1.4161 1.4837 1.4833 1.4796 1.3844 1.4727 1.47 1.389 1.359 1.3846 1.3879 1.3506 1.3775 1.0179 1.0148 1.5448 1.1085 1.1017 1.5481 1.1001 1.109 1.1097 1.1001 1.1012 1.1101 1.5363 1.5524 1.1089 1.1078 1.532 1.113 1.4458 1.4293 1.4552 1.4238 1.1049 1.1059 1.1031 1.3964 1.0928 1.3973 1.0961 1.442 1.1063 1.1044 1.1004 1.1048 1.1007 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A95 17 24 25 10 10 11 12 12 13 15 15 20 20 45 5 5 5 12 12 28 5 5 5 13 13 30 6 6 6 10 10 32 6 6 6 11 11 34 1 1 5 6 6 7 14 14 14 17 17 36 2 2 2 16 16 21 7 7 19 18 18 20 8 8 9 17 17 17 39 39 40 18 18 24 19 19 25 3 3 22 4 4 23 3 3 3 47 47 48 4 4 4 50 50 51 2 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 44 26 27 11 14 14 13 15 15 18 20 45 46 46 12 28 29 28 29 29 13 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 5 16 16 7 8 8 17 36 37 36 37 37 16 21 38 21 38 38 19 22 22 20 23 23 9 19 19 39 40 41 40 41 41 24 42 42 25 43 43 22 25 25 23 24 24 47 48 49 48 49 49 50 51 52 51 52 52 104.886 114.9824 114.2697 114.0874 119.9089 125.9553 115.1934 123.2072 121.5745 116.3159 117.5364 117.834 122.3399 119.8051 110.3777 109.0847 107.5579 109.4974 111.2761 108.9951 110.4571 110.3977 109.0173 109.936 108.8728 108.1058 110.1711 109.5592 108.2022 109.1899 110.7934 108.8996 110.0359 107.9816 109.5555 110.9002 109.2426 109.1001 120.6186 120.9539 118.4262 117.8123 115.9518 126.2357 111.9729 109.1296 110.5247 108.7591 109.0296 107.2971 110.9655 106.7465 109.8042 111.6368 107.973 109.7132 122.4887 119.0344 118.469 115.3937 119.7473 124.8552 116.4803 122.0174 121.5022 110.1757 111.4145 109.6379 108.9551 107.8997 108.6759 121.0424 119.1296 119.8224 120.9064 122.3899 116.6952 118.4302 121.2839 120.2154 118.8135 121.627 119.5251 109.783 111.0261 105.3041 110.0225 109.9021 110.7072 110.8604 105.4428 110.0608 110.5848 109.8558 109.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 26 26 24 24 24 27 27 25 25 25 11 11 11 14 14 14 10 10 10 14 14 14 10 10 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 18 18 15 15 20 20 15 15 45 45 46 46 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 1 5 5 5 14 14 14 36 36 36 37 37 37 2 2 2 16 16 16 38 38 38 7 7 22 22 7 7 19 19 18 18 23 23 18 18 20 20 18 18 42 42 19 19 43 43 3 3 22 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 17 17 17 24 24 26 26 26 25 25 27 27 27 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 18 18 15 15 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 16 21 38 22 25 47 48 49 23 24 50 51 52 12 28 29 12 28 29 13 30 31 13 30 31 1 16 1 16 10 32 33 10 32 33 11 34 35 11 34 35 7 8 7 8 6 8 19 22 6 7 9 19 8 19 8 19 6 32 33 6 32 33 6 32 33 6 34 35 6 34 35 6 34 35 17 36 37 17 36 37 2 21 38 2 21 38 2 21 38 39 40 41 39 40 41 39 40 41 20 23 20 23 24 42 24 42 8 9 8 9 25 43 25 43 3 25 3 25 4 24 4 24 4 23 4 59.5566 -178.5967 -59.7315 -119.4649 63.5843 65.309 -56.5667 -176.4298 -115.599 66.545 -58.0556 -177.7663 63.6875 54.8572 -65.4921 176.4268 -127.5269 112.1238 -5.9573 -54.911 -176.7126 64.6759 127.6421 5.8405 -112.771 0.6437 -178.957 177.9547 -1.646 54.888 -65.2534 176.1474 -123.319 116.5395 -2.0597 -54.8296 -176.0001 65.2902 123.4095 2.2391 -116.4706 178.3009 -1.5699 0.2052 -179.6655 179.156 -0.9881 0.1153 179.0785 -179.3127 0.829 -179.748 0.2229 -0.3462 179.6828 177.9825 -1.9885 -52.3462 68.018 -172.0465 67.7553 -171.8806 -51.9451 -171.6862 -51.3221 68.6134 52.4776 171.8841 -67.8315 174.5513 -66.0422 54.2421 -67.1965 52.21 172.4944 7.9066 -112.5574 129.6746 -172.494 67.042 -50.726 -56.6738 -175.6175 63.7069 64.0055 -54.9382 -175.6138 -179.2957 61.7606 -58.915 -59.5851 179.3618 59.0207 61.8368 -59.2164 -179.5575 -178.5095 60.4374 -59.9037 0.7818 -178.5404 -178.187 2.4908 -179.8195 -0.683 -0.8144 178.3221 -0.9551 179.0143 178.3277 -1.7029 -1.3394 177.5648 179.4068 -1.689 -178.9935 -2.009 1.8759 178.8604 -179.3898 -1.4879 1.6458 179.5478 -2.0774 -179.9184 -178.9743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.2236999999997 AuxInfo=1/0/N:21,27,26,10,11,12,13,16,23,22,17,19,18,25,24,14,20,15,9,7,8,5,6,2,1,4,3/E:(4,5)(6,7)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1/rA:52O1OOONNN2N2NCCCCC3C3CCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6s10;s6s11;s1s5;s6s7s8;s14;s2s16;s7;s18;s8s9s19;s17;s18;s19;s3s22;s4s23s24;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s21;s21;s21;s22;s23;s2;s9;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4837738 0.0601680 0.0550063 -14.02567 -14.01903 -13.99637 -13.97847 -9.99680 -9.99398 -9.99032 -9.96577 -9.96122 -9.94367 -9.94273 -9.94270 -9.94181 -9.93419 -9.93416 -9.93089 -9.93052 -9.91604 -9.91569 -9.90117 -9.89556 -9.86962 -0.99456 -0.97414 -0.97117 -0.93216 -0.91254 -0.88672 -0.86119 -0.84118 -0.80860 -0.77766 -0.72329 -0.71747 -0.70949 -0.69737 -0.67410 -0.65246 -0.64434 -0.63097 -0.61120 -0.58928 -0.58376 -0.56471 -0.55554 -0.52718 -0.51567 -0.51412 -0.48740 -0.48490 -0.47399 -0.45831 -0.45474 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0.31598 -0.30097 -0.20085 0.01695 -0.46603 -0.06179 -0.17657 0.21806 -0.22955 0.23917 -0.12445 -0.07565 0.20329 0.10744 -0.36347 -0.01568 0.33633 -0.06223 -0.16934 0.02276 0.01231 -0.02536 -0.15653 0.03204 0.00077 -0.13221 0.02663 -0.01479 0.00273 0.02659 0.06049 -0.00143 -0.00034 -0.04432 0.04601 0.00897 -0.00022 -0.00250 -0.00373 0.00382 -0.01864 0.01871 0.00016 -0.00071 -0.00004 -0.00014 -0.00033 0.00000 0.00037 0.00021 0.00465 -0.00015 0.00399 0.00034 -0.00027 0.00024 -0.00201 0.00044 0.00005 -0.00237 0.00005 0.00354 -0.00017 -0.00035 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00005 0.00006 0.00001 0.00025 0.00019 0.00018 -0.00117 0.00004 0.00009 0.00449 -0.00010 0.00001 0.00007 0.00002 0.00005 -0.00002 0.00060 0.00016 0.00000 0.00001 0.00021 -0.00799 -0.00008 -0.00074 -0.00003 -0.00049 0.00034 -0.00044 -0.00112 -0.00396 -0.00078 -0.00161 -0.00040 -0.00334 -0.00070 -0.00057 0.00420 0.00729 -0.00403 -0.00886 0.00503 -0.00033 0.00818 -0.00297 0.00977 -0.01952 -0.02573 -0.04379 -0.02097 0.00035 -0.00432 -0.00515 0.01071 -0.02049 -0.01013 -0.00259 -0.00602 0.00074 -0.01127 0.01916 -0.03809 -0.00513 -0.01710 0.11849 -0.00753 0.01040 0.00221 0.00433 0.00127 -0.02131 -0.01054 0.02007 -0.00082 0.00008 0.00067 0.01398 0.01599 -0.01978 -0.00034 -0.09296 -0.02637 0.01023 0.00652 -0.04598 -0.12302 0.02183 -0.12481 -0.02553 -0.00431 0.00726 0.01118 0.00432 0.02444 0.00534 0.03889 -0.00211 -0.02474 -0.03799 -0.06775 -0.25796 0.04879 -0.04534 0.01199 0.06564 -0.06123 0.16710 -0.44602 -0.24517 -0.83582 -0.71770 0.05330 -0.12767 -0.27581 -0.02943 -0.06065 0.11564 -0.26133 0.50842 0.17479 -0.93198 -0.14892 0.43748 -0.51506 0.42705 -0.46551 0.15392 -0.01053 0.64650 0.00283 0.18177 0.01550 0.13907 -0.18609 -0.09660 0.02292 0.11022 0.05631 -0.34588 0.45914 -0.40751 0.04874 0.43266 -0.12508 0.07777 -0.52048 -0.43654 -0.11573 0.29605 -0.04879 -0.15037 0.19213 0.25194 -0.06774 0.02144 -0.09919 -0.10132 -0.08132 0.06213 -0.05526 -0.05477 0.03395 0.06031 0.02881 0.05364 0.19846 -0.04999 -0.00082 0.11884 -0.22356 -0.13719 -0.02510 -0.16253 0.13039 0.13495 0.02420 -0.06617 0.03860 -0.02466 0.06614 0.00148 0.08254 0.09795 -0.00302 0.26078 -0.01366 0.10198 -0.02621 0.15981 0.05710 0.02517 0.02347 -0.11655 -0.17628 0.16439 0.03831 -0.01936 -0.02051 0.06760 0.06771 -0.04215 -0.15075 -0.22632 -0.00378 -0.21186 0.00185 0.00446 0.06208 0.04432 0.00997 0.00706 -0.02357 -0.11401 0.03056 -0.01821 -0.05083 0.26756 0.10949 0.06451 -0.10845 -0.15443 0.02637 -0.11237 0.58103 -0.08468 0.07613 0.05945 -0.06782 -0.08381 -0.86050 -0.56492 0.19204 1.02087 0.22931 0.29282 -0.13136 -0.13550 -0.39210 0.35888 0.32066 -0.42138 0.50653 -0.32248 -0.00549 0.38120 0.53915 0.19750 -0.56718 -0.11162 1.48591 0.06521 -0.41757 -0.67830 0.61399 0.37827 -0.09282 1.03829 0.11731 0.26360 -0.33430 0.12125 -0.20600 0.19683 0.12274 -0.11840 -0.05277 -0.18316 -0.15900 0.12228 -0.07761 -0.00812 -0.05000 -0.02730 0.01803 0.27200 -0.04451 0.00142 0.23089 -0.09144 0.00027 -0.01230 -0.05762 -0.10384 -0.00096 0.00142 -0.02763 0.11546 -0.00720 -0.00105 -0.00824 0.01427 -0.02150 0.14360 -0.14239 -0.00093 0.01097 -0.03397 0.00014 -0.02405 -0.00004 0.00082 0.00050 0.03575 0.01268 0.00043 -0.00094 0.00079 -0.00110 0.00318 -0.00504 0.00005 -0.00460 -0.00004 0.02140 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 6.2545 0.3230 0.9159 6.3294 -192.0710 -142.0173 -156.2171 13.4368 0.1517 -1.6286 -28.6359 21.4178 7.2180 13.4368 0.1517 -1.6286 625.3013 57.2989 1.5480 52.3966 -17.8175 -44.4213 21.0322 -3.0038 30.4717 -28.1845 -24322.6655 -2243.5180 -524.5928 -20.5676 -44.4810 -29.6004 6.3709 -28.7721 10.9129 -3579.2367 -3412.5006 -518.6540 -49.2318 119.7569 -34.5818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.2236999999997 AuxInfo=1/0/N:21,27,26,10,11,12,13,16,23,22,17,19,18,25,24,14,20,15,9,7,8,5,6,2,1,4,3/E:(4,5)(6,7)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1/rA:52O1OOONNN2N2NCCCCC3C3CCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6s10;s6s11;s1s5;s6s7s8;s14;s2s16;s7;s18;s8s9s19;s17;s18;s19;s3s22;s4s23s24;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s21;s21;s21;s22;s23;s2;s9;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030306 0.0585025 0.0535027 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= 295 295 296 296 296 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 16506 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.53D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 293 293 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1273.44309102069 -1273.60210863774 -0.159017617054 -1273.74178172736 -0.139673089615 -1272.78817575870 0.953605968656 -1273.82274171930 -1.034565960599 -1273.90860788402 -0.085866164719 -1273.91702708412 -0.008419200098 -1273.91786754516 -0.000840461048 -1273.91793139045 -0.000063845287 -1273.91796443001 -0.000033039564 -1273.91798016904 -0.000015739021 -1273.91797981488 0.000000354158 -1273.91798086976 -0.000001054886 -1273.91798111672 -0.000000246956 -1273.91798118359 -0.000000066872 -1273.91798118633 -0.000000002739 -1273.91798118646 -0.000000000130 -1273.91798118648 -0.000000000017 -1273.91798119 18 1.269701478569e+03 -7.824147557152e+03 2.855828040556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.46069340e+00 1.27058753e-01 3.60342574e-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 51 52 8 8 8 8 7 7 7 7 7 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 1 -0.017788204 0.054871998 -0.022791882 -0.032866280 -0.007918453 0.018207297 0.012488074 -0.020505956 -0.029086829 0.031444229 0.001241983 0.025618439 -0.018341419 0.000883696 -0.012091816 0.016439622 0.006850428 0.003742988 -0.044508295 -0.006703853 0.004790043 0.000265071 0.016437621 -0.003166221 -0.012989992 -0.017028682 0.002227744 0.001184481 0.002237009 0.001886024 -0.001802634 0.005457222 0.000260264 -0.006337481 0.003336605 0.006352713 0.000888961 0.000044550 0.003349753 0.033739368 -0.035857011 0.021352047 -0.000424157 -0.027527013 -0.002047540 0.006806860 -0.002239009 -0.003205751 -0.001493938 -0.013209660 -0.002392761 0.001796855 -0.002286420 0.001670531 0.027126502 0.001675567 -0.000668380 -0.010128004 0.059155996 0.003971164 -0.006293345 0.000074584 0.000407254 0.012145426 -0.025390091 -0.000246541 0.005773811 -0.001213560 -0.001188502 -0.035251317 -0.011350944 0.007840205 -0.008553270 0.030015380 -0.003991600 0.007762927 -0.006173053 0.013865124 0.007403977 -0.001984884 -0.014839124 0.004525180 0.005017657 0.007096071 -0.006217193 -0.001057144 -0.003666860 -0.003644679 -0.003760422 -0.002669004 0.004633531 0.000083645 0.008629133 -0.003454462 -0.000646388 -0.009559138 0.008760887 -0.001316500 0.001871652 0.007808955 0.001655893 -0.001177181 -0.001470470 -0.006020600 -0.007902035 -0.002755571 -0.007010178 0.004603248 0.005089236 -0.007583325 -0.000782037 0.007334962 -0.000211860 -0.009508162 0.000873121 -0.001065265 0.006465313 0.004429208 -0.004683311 -0.003371117 -0.004615126 0.000439729 -0.003584611 -0.001808844 -0.002913376 0.000063361 0.002800398 0.003997693 -0.001838793 0.008126480 0.016928034 -0.003631422 -0.005385927 0.003848739 0.000877774 0.006968407 0.001086642 -0.001295970 -0.006351572 -0.001620545 0.007277293 0.004621092 0.005128753 0.005882059 0.002071669 -0.003901510 -0.003745375 -0.002236688 -0.006236059 -0.006138685 0.004854096 0.000403670 0.003058189 -0.003444519 0.006541982 -0.006778345 0.059155996 0.012973306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1273.95891398657 -1273.95892598382 -0.000011997246 -1273.95892583595 0.000000147866 -1273.95892608529 -0.000000249339 -1273.95892609628 -0.000000010984 -1273.95892610407 -0.000000007792 -1273.95892610437 -0.000000000305 -1273.95892610448 -0.000000000105 -1273.95892610444 0.000000000040 -1273.95892610 9 1.267986368947e+03 -7.769707453656e+03 2.829725580914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 4160749568 MDV= 2841468755 LenX= 2841468755 LenY= 2841365914 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= 51360 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787711 -18.787520 -18.737444 -18.721431 -14.040419 -14.029927 -14.028226 -13.993581 -13.980667 -10.004869 -9.998329 -9.997370 -9.970856 -9.966228 -9.949524 -9.948529 -9.945924 -9.944826 -9.940307 -9.936264 -9.934773 -9.933755 -9.925266 -9.922440 -9.908979 -9.905943 -9.874809 -0.970141 -0.950837 -0.950011 -0.924319 -0.894853 -0.883552 -0.862113 -0.835837 -0.800221 -0.770834 -0.718125 -0.709004 -0.701220 -0.693840 -0.668102 -0.642742 -0.638150 -0.626506 -0.611228 -0.591518 -0.582477 -0.561581 -0.552122 -0.527189 -0.513852 -0.511725 -0.482486 -0.478490 -0.468554 -0.453720 -0.449019 -0.443763 -0.440061 -0.434839 -0.429538 -0.420528 -0.418806 -0.415239 -0.411153 -0.405845 -0.397363 -0.394027 -0.391210 -0.386490 -0.384280 -0.375231 -0.371650 -0.361538 -0.356828 -0.349334 -0.336375 -0.333157 -0.329809 -0.326256 -0.324567 -0.322442 -0.313738 -0.311143 -0.305774 -0.302361 -0.295665 -0.263750 -0.257607 -0.254629 -0.243795 -0.225705 -0.221117 -0.213651 -0.206821 -0.205261 -0.197115 -0.190679 -0.173511 -0.075657 -0.044041 -0.029288 -0.009800 0.021164 0.039099 0.047415 0.050793 0.068745 0.076596 0.084099 0.089584 0.091894 0.092751 0.099622 0.101800 0.111590 0.116443 0.117621 0.124634 0.125753 0.127367 0.132093 0.138636 0.141622 0.147612 0.150473 0.154941 0.159563 0.160133 0.163683 0.165644 0.169515 0.172996 0.173887 0.175274 0.181542 0.185198 0.190007 0.192940 0.196057 0.200120 0.205828 0.210089 0.213928 0.220538 0.223204 0.224091 0.230626 0.235627 0.237522 0.240672 0.243709 0.250398 0.252241 0.262616 0.264695 0.269961 0.274275 0.278807 0.281739 0.285525 0.293284 0.296428 0.299440 0.305793 0.313683 0.317808 0.319299 0.321783 0.332812 0.336701 0.342435 0.346080 0.356718 0.359110 0.366424 0.367449 0.378056 0.383919 0.386539 0.387886 0.392297 0.397853 0.406889 0.411711 0.420225 0.425982 0.431978 0.434044 0.445482 0.447755 0.454930 0.460558 0.465159 0.473268 0.483389 0.485057 0.489653 0.499200 0.506718 0.509530 0.512627 0.516918 0.526784 0.533312 0.544142 0.564155 0.580009 0.583721 0.597891 0.611175 0.626978 0.639960 0.649801 0.653606 0.667934 0.672810 0.679741 0.687240 0.711928 0.721154 0.728849 0.748370 0.774842 0.782468 0.793827 0.805637 0.820781 0.825007 0.830995 0.836707 0.844779 0.851514 0.858324 0.873481 0.881118 0.884146 0.904455 0.915593 0.917023 0.924280 0.927250 0.943033 0.950843 0.956651 0.961198 0.971392 0.986499 0.995206 1.002288 1.009787 1.026421 1.032990 1.047393 1.064737 1.068417 1.074353 1.081402 1.092685 1.098430 1.106425 1.116859 1.122124 1.126811 1.130434 1.135578 1.146782 1.153649 1.162201 1.171641 1.178115 1.181759 1.193250 1.195157 1.217514 1.238322 1.249368 1.270412 1.299565 1.318038 1.379686 1.392712 1.400820 1.436163 1.470492 1.489747 1.531538 1.544076 1.662353 1.711210 1.717785 1.758640 22.285755 22.408607 22.468449 22.497387 22.507663 22.510609 22.529286 22.542397 22.560258 22.585620 22.603035 22.607506 22.643620 22.654853 22.660814 22.692758 22.715252 22.785640 31.461728 31.493655 31.516966 31.571610 31.595081 41.536938 41.543988 41.555574 41.561445 29.117611 29.117442 29.117926 29.118489 22.046075 22.045753 22.046151 22.045214 22.045254 15.958471 15.956319 15.957524 15.955871 15.955394 15.954248 15.957540 15.958518 15.958512 15.961174 15.957127 15.957337 15.957211 15.952583 15.953384 15.955187 15.952762 15.956171 2.433942 2.362328 2.619908 1.822209 2.431993 1.930487 2.028971 1.971845 1.973692 1.766616 1.478395 1.651388 1.689627 1.683281 1.701790 1.584615 1.586504 1.639900 1.619548 1.668389 1.759403 1.539579 1.580716 1.414203 1.504289 1.496783 1.533239 1.673721 1.564128 1.357031 1.492809 1.311361 1.459840 1.390871 1.383599 1.414579 1.210268 1.269209 1.567369 1.250656 1.306070 1.536025 1.210509 1.226855 1.264629 1.369426 1.391938 1.253050 1.758133 1.451503 1.377959 1.267730 1.215710 1.327747 1.329790 1.449421 1.558281 1.513655 1.823725 1.259436 1.706924 1.993657 2.066166 1.913713 1.605309 2.081302 1.952921 1.923394 2.394848 1.823199 1.912524 2.223419 1.769889 1.671175 1.775708 2.072725 1.746880 1.987708 1.552947 1.854496 1.923753 1.478475 1.362309 1.319552 1.444204 1.316979 1.307808 1.474555 1.503105 1.687297 1.554578 1.363472 1.441043 1.360142 1.334921 1.877760 1.237834 1.302536 1.358593 1.297877 1.468745 1.275767 1.384764 1.468961 1.540305 1.467212 1.350544 1.340274 1.523912 1.615743 1.488650 1.467080 1.261175 1.380318 1.587393 1.961269 1.693457 1.285749 1.743412 1.542772 1.425021 1.567341 1.517521 1.761453 1.580438 1.395315 1.659836 1.837669 1.571794 2.063125 1.482917 1.489517 1.596153 1.372589 1.690166 1.955946 1.562678 1.995080 2.002569 1.930972 1.566875 1.584655 1.850320 1.571987 1.659742 1.824165 2.026944 1.735514 1.860881 1.977754 2.038016 1.826138 2.045835 1.839307 1.909061 2.345697 2.050234 2.645231 2.626165 2.049498 2.121655 2.262987 1.808333 2.048368 2.527038 2.428779 2.426738 2.042528 1.801239 2.318690 2.081774 2.200405 2.803560 1.943172 2.084624 2.274941 1.870610 2.497919 2.199923 2.447094 1.761158 2.344951 2.274200 2.404110 3.027845 2.315045 2.367135 2.176260 2.403415 2.335710 2.374872 2.551279 2.525888 2.441645 2.186225 2.267609 2.468120 2.561849 2.534270 2.467913 2.424838 2.694798 2.685666 2.649388 2.557574 2.621893 2.599893 2.799593 2.778439 2.863436 2.761061 2.869866 2.928041 2.857017 2.978433 2.797700 2.811463 2.751444 2.915023 2.692480 2.834182 2.909593 2.926785 2.876164 2.947034 2.772969 2.872339 2.700433 2.656498 2.716465 2.760396 2.808274 2.775846 2.670013 2.846975 2.722507 2.738470 2.848138 2.704743 2.744994 2.677499 2.721930 2.910946 2.718342 2.757237 2.717860 2.691483 2.813035 2.874781 2.867959 2.735007 2.886871 2.794123 2.837207 3.290789 3.174978 3.317845 3.520272 3.836128 3.021748 4.071052 4.211146 5.054615 4.938788 5.402596 5.416493 57.408597 57.408238 57.397863 57.408197 57.405901 57.394989 57.393922 57.408883 57.412594 57.404356 57.407465 57.377000 57.393634 57.377552 57.387806 57.396745 57.400530 57.383545 80.070545 80.072013 80.072580 80.073460 80.068219 105.849849 105.842710 105.846113 105.839980 1.267986368947D+03 PT10540.300S 2017-05-31T04:59:47.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 1.13240 0.85933 0.96120 0.85420 1.17550 1.18638 1.06150 0.37891 0.32066 0.36571 1.13224 0.85960 0.93636 0.90240 1.22142 1.01188 1.24696 0.45950 0.21563 0.47310 1.13214 0.85962 0.92911 0.88720 1.27208 1.11978 1.10074 0.37767 0.27169 0.31648 1.13214 0.85962 0.92878 0.88729 1.03515 1.38044 1.07776 0.21613 0.46976 0.28209 1.15917 0.83108 0.81892 0.68685 1.00071 0.96139 1.13035 0.14666 0.06355 0.32697 1.15916 0.83109 0.81793 0.70879 0.94240 0.96161 1.18109 0.07578 0.05477 0.38426 1.15956 0.83044 0.86946 0.73622 0.96830 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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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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 1.13249 0.85926 0.96361 0.88183 1.20537 1.11784 1.06215 0.40117 0.30229 0.41075 1.13235 0.85949 0.94270 0.92201 1.22513 1.05644 1.15772 0.47791 0.27647 0.41693 1.13233 0.85941 0.94093 0.91587 1.20678 1.12430 1.09448 0.35426 0.33193 0.33653 1.13234 0.85941 0.94041 0.91848 0.97497 1.33379 1.11529 0.20402 0.46241 0.36085 1.15921 0.83107 0.82086 0.69938 0.95904 0.95184 1.16508 0.04797 0.06967 0.42202 1.15911 0.83118 0.81308 0.69973 0.94967 0.95197 1.19565 0.07569 0.05276 0.41061 1.15963 0.83040 0.87191 0.75127 0.94131 1.08011 0.94025 0.00462 0.21382 0.32329 1.15959 0.83048 0.87064 0.72738 0.99163 1.04419 0.93877 0.07169 0.17441 0.32057 1.15905 0.83133 0.81846 0.74431 0.99812 0.96364 1.19371 0.20086 0.20468 0.52492 1.17429 0.81420 0.73211 0.63636 0.91290 0.81687 0.91647 0.11354 0.10375 0.16344 1.17429 0.81421 0.73266 0.64321 0.86763 0.84607 0.93026 0.08025 0.11101 0.19072 1.17427 0.81420 0.73073 0.63840 0.87059 0.85989 0.91956 0.07279 0.12529 0.17030 1.17427 0.81420 0.73033 0.63818 0.91355 0.83000 0.90800 0.09588 0.11639 0.15396 1.17458 0.81413 0.79042 0.24558 0.84274 0.89629 0.72801 0.01332 0.05513 0.16533 1.17437 0.81432 0.77753 0.24999 0.86437 0.87941 0.80242 -0.00685 0.20233 0.19422 1.17426 0.81412 0.72564 0.64784 0.89008 0.87029 0.92280 0.12133 0.15053 0.20730 1.17447 0.81413 0.74079 0.54288 0.82755 0.86663 0.83658 0.05671 0.08493 0.09255 1.17438 0.81384 0.76375 0.39427 0.87399 0.92933 0.77523 -0.01145 -0.02104 0.21028 1.17421 0.81394 0.74292 0.44401 0.90594 0.89978 0.84350 -0.19557 -0.15492 0.23404 1.17442 0.81400 0.77742 0.26059 0.90297 0.87429 0.76476 0.09094 0.05788 0.18190 1.17424 0.81430 0.72758 0.68257 0.91848 0.87290 0.92205 0.21342 0.14987 0.22134 1.17433 0.81397 0.74797 0.57416 0.90611 0.94123 0.78666 0.14322 0.21608 0.24093 1.17432 0.81395 0.74433 0.57829 0.91824 0.92772 0.78604 0.07668 0.20973 0.25659 1.17445 0.81390 0.76781 0.34577 0.90525 0.80493 0.82092 -0.06699 -0.03403 0.21239 1.17439 0.81392 0.75988 0.36494 0.76532 0.93600 0.84485 -0.02086 -0.01866 0.21241 1.17438 0.81431 0.74684 0.69798 0.89723 0.96897 0.75983 0.17282 0.19448 0.10322 1.17438 0.81431 0.74685 0.69646 0.87800 0.95730 0.78944 0.16336 0.19148 0.11756 0.51188 0.26176 0.50469 0.22847 0.51616 0.25008 0.51131 0.25260 0.51221 0.26837 0.50583 0.22866 0.50359 0.22028 0.51221 0.27490 0.50568 0.24914 0.50961 0.27683 0.51570 0.28977 0.50869 0.27177 0.50989 0.29939 0.50887 0.25063 0.50856 0.21335 0.51361 0.26607 0.46750 0.16229 0.48733 0.18224 0.49408 0.17546 0.51256 0.26209 0.50909 0.23482 0.51396 0.25483 0.50965 0.23594 0.51400 0.25573 0.51265 0.26520 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 O O O O N N N N N 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 H -0.336751 -0.467125 -0.296840 -0.301954 -0.126154 -0.139440 -0.116587 -0.129344 -0.639078 -0.383934 -0.390310 -0.376025 -0.374763 0.274459 0.047896 -0.524185 -0.037218 0.097426 0.292137 0.100837 -0.696765 -0.544663 -0.485902 0.255618 0.167830 -0.530057 -0.529123 0.226361 0.266839 0.233757 0.236091 0.219412 0.265511 0.276130 0.212893 0.245181 0.213567 0.194532 0.219543 0.190721 0.240498 0.278082 0.220318 0.370206 0.330429 0.330467 0.225352 0.256084 0.231212 0.254412 0.230269 0.222147 0.00000 2.98765830e+00 1.56458364e-01 -2.90660831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5939 0.3977 -0.7388 7.6401 -191.1667 -141.9057 -160.1702 15.0745 12.6457 -1.9224 -26.7525 22.5085 4.2440 15.0745 12.6457 -1.9224 780.2934 76.5891 7.2699 62.3384 -67.0206 -120.8288 21.6416 -3.0884 23.7271 -31.9174 -24868.3854 -2175.3990 -446.1885 -110.1291 669.3980 99.5177 31.3090 36.2801 33.7779 -3754.9428 -3728.8191 -494.9557 -46.5617 103.9643 -68.7754 0 -1273.9589261 4.128E-9 2.964E-5 -19.8898127,16.7345275,3.1552851,11.2074925,9.4017321,-1.4292688 C01 [X(C18H25N5O4)] 2.9876583 0.1564584 -0.2906608 @ 0.000017598 -0.000019540 -0.000014425 0.000020563 -0.000035034 -0.000024669 0.000066920 -0.000018278 0.000040983 -0.000014271 -0.000015427 -0.000107920 0.000039307 -0.000012419 0.000014459 -0.000011462 0.000010258 -0.000015443 0.000019915 -0.000003966 -0.000013988 -0.000002409 -0.000000541 0.000014466 0.000007669 -0.000006897 -0.000018645 -0.000014723 0.000015630 0.000046420 -0.000075157 0.000011284 0.000028518 0.000008709 0.000033722 -0.000048112 0.000025704 -0.000011661 0.000004506 0.000015592 0.000019700 0.000010467 -0.000006487 0.000026517 0.000036952 0.000051521 -0.000028254 -0.000006289 -0.000101426 0.000007559 0.000014368 0.000001283 -0.000065342 -0.000015029 0.000104529 0.000010616 0.000030962 -0.000001505 0.000029497 -0.000017644 -0.000024337 -0.000003930 0.000002406 0.000012517 0.000053345 0.000013716 -0.000057876 -0.000060638 -0.000003703 -0.000104626 0.000019799 -0.000016599 0.000064655 0.000042836 0.000032104 -0.000025221 -0.000029383 -0.000084722 -0.000022328 0.000032426 0.000124042 -0.000011102 -0.000011558 -0.000016506 0.000003234 -0.000001620 -0.000005901 0.000009298 0.000004579 -0.000001853 -0.000004677 0.000009518 -0.000021324 -0.000004391 -0.000020510 0.000019668 0.000002728 -0.000011143 0.000014421 0.000003954 0.000002689 -0.000022546 -0.000004553 -0.000001657 0.000003355 0.000002336 0.000006663 -0.000009884 -0.000000328 0.000007160 0.000008690 0.000012483 0.000005075 0.000004517 0.000007047 0.000006688 -0.000015470 0.000003514 0.000008008 0.000002044 0.000015525 0.000003783 -0.000004553 0.000012133 -0.000004908 -0.000001218 0.000000647 0.000004454 0.000011795 0.000009738 0.000005510 -0.000005195 0.000003265 -0.000011815 0.000017338 -0.000037187 -0.000010063 -0.000001475 0.000012488 0.000015921 0.000006057 -0.000011677 -0.000007625 0.000014028 -0.000010370 0.000002827 0.000011274 -0.000006440 0.000009960 -0.000012909 -0.000003522 -0.000002940 -0.000014803 0.000001204 -0.000010874 -0.000006730 350.2236999999997 AuxInfo=1/0/N:21,27,26,10,11,12,13,16,23,22,17,19,18,25,24,14,20,15,9,7,8,5,6,2,1,4,3/E:(4,5)(6,7)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1/rA:52O1OOONNN2N2NCCCCC3C3CCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6s10;s6s11;s1s5;s6s7s8;s14;s2s16;s7;s18;s8s9s19;s17;s18;s19;s3s22;s4s23s24;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s21;s21;s21;s22;s23;s2;s9;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000065908 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C18H25N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.2236999999997 0 1 AuxInfo=1/0/N:21,27,26,10,11,12,13,16,23,22,17,19,18,25,24,14,20,15,9,7,8,5,6,2,1,4,3/E:(4,5)(6,7)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1/rA:52O1OOONNN2N2NCCCCC3C3CCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6s10;s6s11;s1s5;s6s7s8;s14;s2s16;s7;s18;s8s9s19;s17;s18;s19;s3s22;s4s23s24;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s21;s21;s21;s22;s23;s2;s9;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13337.inp" -scrdir="/scratch/" chk=000065908-Freq.chk nprocshared=8 mem=31GB #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 000065908 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 16 16 16 16 14 14 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 2 2 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 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 (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| 0.000142 0.000037 0.038061 0.011756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.078397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2398.0365862859 320 748 320 100 100 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 52 52 52 1.00e+00 60 F C18H25N5O4 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 0 350.2236999999997 AuxInfo=1/0/N:21,27,26,10,11,12,13,16,23,22,17,19,18,25,24,14,20,15,9,7,8,5,6,2,1,4,3/E:(4,5)(6,7)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2,25.1/rA:52O1OOONNN2N2NCCCCC3C3CCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5;s5;s6s10;s6s11;s1s5;s6s7s8;s14;s2s16;s7;s18;s8s9s19;s17;s18;s19;s3s22;s4s23s24;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s16;s16;s17;s21;s21;s21;s22;s23;s2;s9;s9;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5030306 0.0585025 0.0535027 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= 22578 NPrTT= 115123 LenC2= 16506 LenP2D= 50255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.53D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 293 293 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1273.50802176155 -1273.65090041533 -0.142878653777 -1273.75271941728 -0.101819001947 -1272.97154912193 0.781170295345 -1273.88655092768 -0.915001805743 -1273.95176703595 -0.065216108274 -1273.95839049695 -0.006623460998 -1273.95902095683 -0.000630459879 -1273.95912509853 -0.000104141707 -1273.95913895456 -0.000013856028 -1273.95893916385 0.000199790713 -1273.95893934893 -0.000000185077 -1273.95893918421 0.000000164716 -1273.95894039632 -0.000001212115 -1273.95894048435 -0.000000088025 -1273.95894048802 -0.000000003667 -1273.95894048835 -0.000000000337 -1273.95894048855 -0.000000000195 -1273.95894048848 0.000000000068 -1273.95894049 19 1.267986272176e+03 -7.769707287068e+03 2.829725488118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819266. IVT= 330866 IEndB= 330866 NGot= 4160749568 MDV= 2841468223 LenX= 2841468223 LenY= 2841365382 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= 51360 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335503873. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 8.69D+02 1.96D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 3.12D+02 2.24D+00. 156 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 8.11D-01 7.42D-02. 156 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 5.51D-04 1.56D-03. 104 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 7.06D-08 1.82D-05. 9 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 7.13D-12 3.69D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.72D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 739 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.163 -20.916 253.988 13.116 5.678 145.261 689.445 -59.968 507.210 38.231 25.834 245.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4688.400S 2017-05-31T05:09:50.000+02:00 -18.78771 -18.78752 -18.73745 -18.72143 -14.04042 -14.02992 -14.02824 -13.99358 -13.98067 -10.00487 -9.99833 -9.99737 -9.97086 -9.96623 -9.94952 -9.94853 -9.94592 -9.94483 -9.94031 -9.93627 -9.93478 -9.93376 -9.92527 -9.92244 -9.90898 -9.90594 -9.87481 -0.97014 -0.95084 -0.95001 -0.92432 -0.89485 -0.88355 -0.86211 -0.83584 -0.80022 -0.77083 -0.71812 -0.70900 -0.70122 -0.69384 -0.66810 -0.64274 -0.63815 -0.62651 -0.61123 -0.59152 -0.58248 -0.56158 -0.55212 -0.52719 -0.51385 -0.51173 -0.48249 -0.47849 -0.46855 -0.45372 -0.44902 -0.44376 -0.44006 -0.43484 -0.42954 -0.42053 -0.41881 -0.41524 -0.41115 -0.40585 -0.39736 -0.39403 -0.39121 -0.38649 -0.38428 -0.37523 -0.37165 -0.36154 -0.35683 -0.34933 -0.33638 -0.33316 -0.32981 -0.32626 -0.32457 -0.32244 -0.31374 -0.31114 -0.30577 -0.30236 -0.29566 -0.26375 -0.25761 -0.25463 -0.24380 -0.22570 -0.22112 -0.21365 -0.20682 -0.20526 -0.19712 -0.19068 -0.17351 -0.07566 -0.04404 -0.02929 -0.00980 0.02117 0.03910 0.04742 0.05079 0.06874 0.07659 0.08410 0.08958 0.09189 0.09275 0.09962 0.10180 0.11159 0.11644 0.11762 0.12463 0.12575 0.12736 0.13209 0.13863 0.14162 0.14761 0.15047 0.15494 0.15956 0.16013 0.16368 0.16564 0.16951 0.17300 0.17389 0.17527 0.18154 0.18520 0.19001 0.19293 0.19606 0.20012 0.20583 0.21009 0.21392 0.22054 0.22321 0.22409 0.23062 0.23564 0.23752 0.24067 0.24371 0.25039 0.25224 0.26262 0.26469 0.26997 0.27427 0.27881 0.28174 0.28552 0.29329 0.29643 0.29944 0.30579 0.31369 0.31781 0.31930 0.32177 0.33280 0.33670 0.34244 0.34608 0.35672 0.35911 0.36643 0.36745 0.37807 0.38392 0.38654 0.38789 0.39230 0.39785 0.40689 0.41171 0.42023 0.42599 0.43198 0.43404 0.44548 0.44775 0.45493 0.46056 0.46517 0.47327 0.48338 0.48506 0.48965 0.49920 0.50672 0.50953 0.51263 0.51692 0.52678 0.53331 0.54415 0.56415 0.58001 0.58372 0.59789 0.61118 0.62698 0.63995 0.64980 0.65360 0.66793 0.67281 0.67974 0.68724 0.71192 0.72114 0.72885 0.74838 0.77484 0.78245 0.79383 0.80564 0.82078 0.82500 0.83100 0.83670 0.84478 0.85150 0.85831 0.87347 0.88111 0.88415 0.90445 0.91559 0.91702 0.92428 0.92725 0.94303 0.95083 0.95665 0.96120 0.97139 0.98650 0.99522 1.00229 1.00979 1.02642 1.03299 1.04739 1.06474 1.06842 1.07435 1.08140 1.09268 1.09843 1.10642 1.11686 1.12212 1.12681 1.13044 1.13557 1.14678 1.15365 1.16220 1.17164 1.17812 1.18175 1.19325 1.19516 1.21751 1.23832 1.24937 1.27041 1.29957 1.31804 1.37969 1.39271 1.40082 1.43616 1.47049 1.48975 1.53154 1.54408 1.66236 1.71121 1.71778 1.75864 22.28575 22.40861 22.46845 22.49739 22.50766 22.51061 22.52929 22.54240 22.56026 22.58562 22.60304 22.60750 22.64362 22.65485 22.66081 22.69276 22.71525 22.78564 31.46173 31.49365 31.51696 31.57161 31.59508 41.53694 41.54399 41.55557 41.56144 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 O O O O N N N N N 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 H -0.336753 -0.467135 -0.296829 -0.301976 -0.126148 -0.139429 -0.116600 -0.129331 -0.639095 -0.383972 -0.390269 -0.376061 -0.374785 0.274433 0.047894 -0.524204 -0.037139 0.097405 0.292064 0.100852 -0.696787 -0.544645 -0.485886 0.255549 0.167972 -0.530063 -0.529121 0.226371 0.266860 0.233754 0.236093 0.219440 0.265531 0.276138 0.212906 0.245178 0.213562 0.194509 0.219543 0.190724 0.240494 0.278083 0.220303 0.370208 0.330427 0.330465 0.225355 0.256085 0.231211 0.254411 0.230268 0.222141 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 O O O O N N N N N C C C C C C C C C C C C C C C C C C -0.336753 -0.096927 -0.296829 -0.301976 -0.126148 -0.139429 -0.116600 -0.129331 0.021797 0.109259 0.079578 0.108910 0.114259 0.274433 0.047894 -0.065464 0.157369 0.097405 0.292064 0.100852 -0.046027 -0.266562 -0.265583 0.255549 0.167972 0.182588 0.177699 0.00000 2.98877962e+00 1.62451500e-01 -2.75769987e-01 4.39163037e+02 -2.09156011e+01 2.53988278e+02 1.31160107e+01 5.67767084e+00 1.45260601e+02 -8.7982 -0.0012 0.0006 0.0008 1.8763 3.8788 12.6477 28.2616 40.1135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0114 28.0516 40.0381 41.5580 50.9951 64.7367 69.8040 76.4087 106.5934 107.3309 123.7285 145.5858 153.0720 162.3238 167.4641 181.8858 197.6051 209.5164 217.5209 228.0935 252.3872 256.9400 282.9646 295.0671 308.4896 324.8994 330.7651 362.6442 375.9415 380.4132 386.6153 414.3449 428.6571 439.4965 448.7625 459.6990 474.1610 479.0120 512.1087 541.2881 545.2825 561.1577 572.0107 587.5621 636.6244 647.4159 652.6428 684.0296 689.5602 702.8077 710.1299 732.9053 760.1366 783.5423 786.7361 830.0458 841.3001 856.9733 869.7601 893.1451 895.7646 911.3977 916.7109 934.5901 940.0968 952.2864 977.2215 1016.7388 1031.0216 1047.0566 1050.9625 1062.3351 1078.9331 1091.3405 1113.0681 1115.1542 1124.0992 1130.8162 1138.6183 1151.6319 1159.2950 1161.7226 1190.2854 1200.4175 1208.5097 1213.7374 1228.1944 1229.8037 1256.7389 1270.2696 1272.6023 1291.4345 1306.3526 1326.9356 1333.1656 1336.2827 1342.3956 1355.5167 1359.8073 1368.4275 1380.7512 1386.1933 1402.1452 1417.3424 1424.5955 1429.3235 1435.6807 1457.1897 1457.3195 1458.5421 1461.0161 1461.9570 1464.3705 1466.7073 1469.9759 1476.9259 1480.8549 1485.8275 1488.1408 1503.5309 1533.4913 1553.6568 1563.2793 1625.1447 1628.7992 2940.2252 2960.0062 2967.3151 2971.5600 2973.4429 2975.6815 2981.9683 2986.3146 2987.0334 3034.7149 3069.6446 3074.1187 3083.1059 3092.0275 3094.9904 3098.2262 3103.5668 3105.4453 3121.2353 3124.4143 3133.3695 3179.4398 3380.7431 3554.9016 3709.7123 5.4895 4.8267 4.6827 4.1852 4.4103 3.9250 4.9061 3.6781 4.1866 2.8714 3.8021 3.4100 2.0016 1.1126 1.4765 4.2028 4.1136 1.1466 3.0301 4.3710 5.1213 4.0592 3.0846 5.0234 3.0847 4.4794 3.7822 4.8946 1.9636 3.6989 2.2100 2.0091 3.4457 2.6436 2.8932 2.6723 3.0424 3.4797 4.7131 1.4963 3.3839 4.8006 3.8820 4.4715 4.2868 2.4900 7.0762 5.4143 1.0642 9.2660 6.4625 3.3778 4.2878 4.9866 5.0794 3.0705 1.6200 5.3152 1.7743 1.6229 2.5550 1.8246 4.9728 2.8658 2.3370 4.3335 2.5540 2.4425 2.3806 1.7253 2.4952 4.7063 1.7486 2.1041 1.2667 1.2433 1.9426 2.7725 2.3168 1.4022 2.8193 1.8257 2.3745 1.1158 1.2687 1.5172 1.3392 4.0244 1.9883 1.3749 1.4202 1.4738 5.3930 1.2595 2.7814 1.2398 1.3344 1.3860 1.8449 2.9924 1.2498 5.4331 1.5826 1.4667 1.2405 2.0191 1.2680 1.3388 1.0529 1.1397 1.1463 1.1218 1.0846 1.9507 1.1231 1.0646 1.0481 1.2468 2.3995 5.8002 4.3091 7.0420 6.0200 1.4335 6.8170 1.0842 1.0692 1.0698 1.0310 1.0591 1.0310 1.0683 1.0387 1.0647 1.1004 1.1036 1.1038 1.0995 1.0940 1.0958 1.0994 1.0930 1.0933 1.1029 1.1030 1.0909 1.0923 1.0645 1.0455 1.1036 0.0005 0.0022 0.0044 0.0043 0.0068 0.0097 0.0141 0.0127 0.0280 0.0195 0.0343 0.0426 0.0276 0.0173 0.0244 0.0819 0.0946 0.0297 0.0845 0.1340 0.1922 0.1579 0.1455 0.2577 0.1730 0.2786 0.2438 0.3793 0.1635 0.3154 0.1946 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2.3525 4.2628 1.8614 3.2047 9.7046 36.2074 21.8033 44.7108 3.4922 33.9482 37.2356 18.9228 1.7971 1.0268 31.0931 8.6339 56.9585 23.1287 18.7917 18.2779 8.9642 3.9723 13.5878 15.0171 4.8041 306.6908 1.8200 8.9038 9.4051 0.7394 8.0445 18.0166 14.6486 1.0284 12.0274 14.5051 23.3034 10.2424 0.1358 56.4968 48.5982 11.0378 114.9683 57.5476 79.5223 60.7678 4.1348 61.3948 31.6305 18.3984 11.2571 50.5335 3.8794 32.7892 24.3869 43.5095 1.0621 9.3288 25.5647 22.2261 8.6968 12.1492 446.2028 5.8216 37.1754 320.3618 24.7179 46.0469 61.6110 31.1853 3.8244 16.1835 18.7949 24.0176 10.4229 100.8376 32.5129 31.8602 30.1728 196.9662 27.6597 7.7384 209.3529 19.5518 46.8545 14.6263 0.4529 104.0268 43.1540 12.3813 121.8539 4.3389 4.9642 7.5876 40.7750 502.2687 30.3714 388.4590 904.2867 110.8525 361.6722 131.4632 48.2003 44.3953 59.3956 87.4263 18.0479 77.7953 20.7245 40.8435 95.3333 17.7361 27.4078 22.9406 42.3824 9.3400 5.8537 35.1852 21.9141 7.1146 28.4350 24.3080 11.8638 0.8712 159.6984 81.4954 31.4969 8 8 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