Gaussian 09 GINC-KIMIK2121 CBGUSER 000026899 EM64L-G09RevD.01 30-Apr-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 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,10,11,19,20,15,16,12,13,6,8,17,18,5,14,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:54O1NNCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;;s12s14;s13s14;s14;s17;s2;s2;s18;s18;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s3;s3;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26402.inp" -scrdir="/scratch/" chk=000026899.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 000026899 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 16 14 14 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 8 19 20 9 40 41 5 6 7 9 10 11 23 8 24 25 12 13 26 27 28 29 30 31 32 33 15 34 16 35 15 16 17 36 37 18 38 39 21 22 42 43 44 45 46 47 48 49 50 51 52 53 54 1.232 1.4606 1.4631 1.463 1.3788 1.0144 1.0146 1.5919 1.579 1.5529 1.5655 1.5388 1.5377 1.0965 1.5387 1.0952 1.0944 1.365 1.365 1.0942 1.0961 1.0936 1.0922 1.0967 1.095 1.0899 1.0967 1.3949 1.0838 1.3949 1.0814 1.3948 1.3949 1.4912 1.0868 1.0868 1.5487 1.0986 1.0982 1.5308 1.5308 1.097 1.0972 1.0962 1.0941 1.0958 1.0957 1.0962 1.0958 1.0944 1.0951 1.0946 1.0948 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A96 A97 A98 A99 8 8 19 9 9 40 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 24 4 4 12 2 2 2 6 6 26 1 1 3 5 5 5 28 28 29 5 5 5 31 31 32 7 7 15 7 7 16 15 15 16 12 12 14 13 13 14 14 14 14 18 18 38 17 17 17 21 21 22 2 2 2 43 43 44 2 2 2 46 46 47 18 18 18 49 49 50 18 18 18 52 52 53 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 20 40 41 41 6 7 9 7 9 9 10 11 23 11 23 23 8 24 25 24 25 25 12 13 13 6 26 27 26 27 27 3 4 4 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 16 17 17 14 36 36 14 37 37 18 38 39 38 39 39 21 22 42 22 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.5176 110.5288 110.3924 122.9045 120.6834 116.3996 108.0099 109.3617 110.8637 113.1913 104.2614 111.0426 114.473 114.7003 107.8233 108.1406 106.9646 103.9457 115.3985 107.0068 111.444 110.7583 106.8241 104.9468 117.7596 117.7522 124.4882 109.9678 107.7915 110.8398 109.3812 111.2442 107.5127 120.8958 123.2817 115.6913 112.27 112.5838 109.7998 108.9685 106.6441 106.2315 111.3947 114.2684 109.8642 107.8343 106.6707 106.4201 117.7552 123.9492 118.2787 117.7602 124.7715 117.4594 120.0026 119.9975 119.9998 119.9996 119.1299 120.8705 119.9943 119.1887 120.817 114.4622 109.081 109.7574 108.6941 109.5524 104.8456 110.387 111.7754 107.7961 109.6652 108.3684 108.7562 110.3085 112.5872 112.0712 107.4726 104.621 109.3832 110.623 110.6616 112.1649 106.4524 108.3647 108.3682 109.9987 112.4978 111.1074 107.0428 107.4099 108.5737 112.6339 111.0012 109.9165 108.811 106.9317 107.3286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 8 8 8 20 20 20 8 8 8 19 19 19 40 40 41 41 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 11 11 11 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 24 24 24 25 25 25 4 4 13 13 4 4 12 12 7 7 34 34 7 7 35 35 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 38 38 38 39 39 39 17 17 17 22 22 22 42 42 42 17 17 17 21 21 21 42 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 6 26 27 6 26 27 43 44 45 43 44 45 46 47 48 46 47 48 1 4 1 4 10 11 23 10 11 23 10 11 23 8 24 25 8 24 25 8 24 25 12 13 12 13 12 13 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 26 27 2 26 27 2 26 27 15 34 15 34 16 35 16 35 14 36 14 36 14 37 14 37 12 36 12 36 13 37 13 37 18 38 39 18 38 39 21 22 42 21 22 42 21 22 42 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 -62.0955 178.7342 61.3273 175.3968 56.2266 -61.1804 -170.0637 -50.0173 73.8007 -47.4762 72.5701 -163.6119 -176.9626 -59.2311 61.9189 60.4565 178.188 -60.6619 175.9642 -0.0046 -2.7014 -178.6701 60.2574 -173.877 -58.6296 -63.3267 62.5388 177.7863 173.9061 -60.2283 55.0191 60.0082 -176.2456 -62.0463 -178.7572 -55.0111 59.1882 -57.9638 65.7824 179.9817 -92.682 87.3335 146.8489 -33.1356 29.9785 -150.006 5.9322 -178.2059 121.9261 -62.212 -115.8557 60.0062 67.1273 -56.291 -174.4224 -62.0897 174.492 56.3605 -173.5029 63.0788 -55.0526 -69.6879 52.8228 172.3335 59.4014 -178.0879 -58.5772 172.8374 -64.6519 54.8588 -179.6191 -61.4261 57.1949 58.6303 176.8233 -64.5557 -55.1213 63.0718 -178.3073 -179.9823 1.5467 0.0011 -178.47 179.9905 -1.1215 0.0071 178.8951 -0.0049 179.9953 178.5549 -1.4449 -0.0114 -179.9135 -178.9821 1.1158 0.0004 -179.9998 -179.9662 0.0335 0.0079 179.9084 179.9746 -0.1249 89.9993 -32.0034 -146.3537 -89.9674 148.0299 33.6796 67.0112 -55.3366 -174.8005 -170.7751 66.8771 -52.5868 -56.7455 -179.0933 61.4428 171.3943 -69.3754 52.5918 -65.027 54.2033 176.1705 53.5572 172.7875 -65.2453 68.8969 -53.3979 -171.9808 -53.863 -176.1578 65.2593 -172.207 65.4982 -53.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 324 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 16837 LenP2D= 52005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.79D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00233 0.00247 0.00257 0.00280 0.00324 0.00357 0.00359 0.00491 0.00856 0.00864 0.00876 0.00927 0.00943 0.01637 0.01812 0.01849 0.02002 0.02155 0.02158 0.02161 0.02235 0.02348 0.02443 0.02521 0.02569 0.03223 0.03269 0.03331 0.03616 0.03883 0.04354 0.04687 0.04789 0.04827 0.04864 0.04953 0.05234 0.05323 0.05406 0.05461 0.05473 0.05494 0.05556 0.05557 0.05593 0.05649 0.06393 0.06536 0.07028 0.07057 0.07120 0.07464 0.07520 0.08854 0.09365 0.09756 0.12437 0.12803 0.13092 0.14771 0.15627 0.15901 0.15947 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16020 0.16036 0.16044 0.16086 0.16095 0.16495 0.17013 0.17272 0.17481 0.17662 0.18147 0.18458 0.21270 0.21884 0.22002 0.22166 0.22877 0.23365 0.24205 0.24796 0.24934 0.25026 0.25656 0.26211 0.27623 0.28434 0.28633 0.28872 0.29340 0.29479 0.30171 0.30661 0.32141 0.33667 0.33751 0.33877 0.33910 0.34004 0.34043 0.34051 0.34082 0.34101 0.34104 0.34140 0.34145 0.34152 0.34183 0.34223 0.34250 0.34254 0.34277 0.34301 0.34314 0.34345 0.34402 0.34515 0.34542 0.34659 0.34817 0.35115 0.35183 0.35538 0.35561 0.36215 0.36531 0.36915 0.38487 0.42444 0.44157 0.45190 0.45248 0.46115 0.46548 0.49317 0.51301 0.51957 0.88085 RFO step: Lambda=-7.79491718D-08. 1 2 0.00092544 0.00000059 0.00000028 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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2.08950 2.08819 2.08532 2.09018 2.66463 2.07015 2.66926 2.06759 2.68248 2.67889 2.87561 2.07279 2.07305 2.96406 2.09392 2.09382 2.92222 2.92242 2.09954 2.08771 2.11826 2.08472 2.08836 2.08730 2.11665 2.08987 2.08887 2.09124 2.08882 2.09137 2.08989 1.97654 1.94599 1.94146 2.12265 2.06498 2.09021 1.93677 1.93654 1.88866 1.92395 1.82870 1.94639 1.96973 1.98311 1.83688 1.91464 1.90078 1.85170 2.01728 1.88221 1.91736 1.91561 1.86107 1.86486 2.11193 2.13139 2.03891 1.94828 1.86890 1.94676 1.90905 1.92670 1.86083 2.10856 2.15099 2.02031 1.94294 1.96901 1.91062 1.88940 1.87623 1.87206 1.95135 1.94718 1.90733 1.90291 1.87856 1.87364 2.12260 2.08536 2.07521 2.12032 2.09639 2.06646 2.04397 2.12015 2.11905 2.11902 2.08205 2.08211 2.12146 2.08112 2.08060 2.01198 1.91077 1.90855 1.88064 1.88005 1.86628 1.95860 1.96018 1.84182 1.93617 1.88111 1.88001 1.90859 1.97226 1.93044 1.88545 1.87807 1.88617 1.91365 1.91412 1.98056 1.88550 1.88363 1.88379 1.93060 1.93720 1.94464 1.88245 1.88256 1.88408 1.93820 1.94446 1.93047 1.88454 1.88132 1.88248 -1.20323 2.99101 0.96134 2.87450 0.78555 -1.24412 3.13155 -1.05091 1.06628 -0.94377 1.15696 -3.00904 -3.05903 -0.99141 1.11664 0.99959 3.06721 -1.10792 3.03790 -0.18848 0.00754 3.06435 0.93825 3.13229 -1.13247 -1.20702 0.98702 3.00545 2.93549 -1.15365 0.86477 1.08072 -3.05195 -1.02557 -3.04995 -0.89943 1.12695 -0.95376 1.19675 -3.06005 -1.42928 1.66379 2.70125 -0.48887 0.67759 -2.51253 -0.35030 2.87836 1.71706 -1.33747 -2.48496 0.74370 1.02271 -1.10552 3.09459 -1.20776 2.94720 0.86412 3.05581 0.92759 -1.15549 -1.18603 0.95011 3.01930 1.03697 -3.11007 -1.04088 3.08749 -1.05955 1.00963 -2.98291 -0.91781 1.12446 1.16747 -3.05062 -1.00835 -0.84639 1.21870 -3.02221 3.09106 -0.05686 -0.00448 3.13078 -3.08938 0.05826 0.00561 -3.12993 -0.00575 3.13138 -3.14104 -0.00392 0.00345 -3.13375 3.13910 0.00189 0.01444 -3.12269 -3.12147 0.02459 -0.01333 3.12388 3.12259 -0.02340 1.54852 -0.57464 -2.61400 -1.58714 2.57288 0.53352 1.08143 -1.11401 3.12555 -3.06242 1.02532 -1.01830 -1.05456 3.03319 0.98956 3.05572 -1.13854 0.96178 -1.01900 1.06992 -3.11295 1.03524 3.12416 -1.05870 1.12908 -0.97238 -3.06603 -1.07851 3.10322 1.00957 -3.13342 1.04830 -1.04534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000011 0.004773 0.000925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392486e-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 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 8 19 20 9 40 41 5 6 7 9 10 11 23 8 24 25 12 13 26 27 28 29 30 31 32 33 15 34 16 35 15 16 17 36 37 18 38 39 21 22 42 43 44 45 46 47 48 49 50 51 52 53 54 1.2681 1.4871 1.4779 1.4787 1.385 1.0192 1.0198 1.5867 1.5759 1.5476 1.5654 1.5467 1.5478 1.1069 1.5434 1.1067 1.1035 1.4234 1.4203 1.105 1.1186 1.1062 1.1047 1.1057 1.105 1.1035 1.1061 1.4101 1.0955 1.4125 1.0941 1.4195 1.4176 1.5217 1.0969 1.097 1.5686 1.108 1.108 1.5463 1.5465 1.111 1.1048 1.1209 1.1032 1.1051 1.1045 1.1201 1.1059 1.1054 1.1066 1.1054 1.1067 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A96 A97 A98 A99 8 8 19 9 9 40 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 24 4 4 12 2 2 2 6 6 26 1 1 3 5 5 5 28 28 29 5 5 5 31 31 32 7 7 15 7 7 16 15 15 16 12 12 14 13 13 14 14 14 14 18 18 38 17 17 17 21 21 22 2 2 2 43 43 44 2 2 2 46 46 47 18 18 18 49 49 50 18 18 18 52 52 53 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 20 40 41 41 6 7 9 7 9 9 10 11 23 11 23 23 8 24 25 24 25 25 12 13 13 6 26 27 26 27 27 3 4 4 28 29 30 29 30 30 31 32 33 32 33 33 15 34 34 16 35 35 16 17 17 14 36 36 14 37 37 18 38 39 38 39 39 21 22 42 22 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 113.2479 111.4933 111.2364 121.6174 118.3159 119.7605 110.9788 110.9497 108.2004 110.2424 104.7748 111.5216 112.8638 113.6197 105.2468 109.7031 108.9031 106.0916 115.5958 107.8402 109.8553 109.7569 106.6178 106.8508 120.9989 122.1248 116.8211 111.6309 107.0824 111.5329 109.3884 110.3886 106.6173 120.8124 123.2363 115.7589 111.3253 112.8156 109.4714 108.2569 107.4978 107.2568 111.8024 111.5682 109.2864 109.0272 107.6313 107.3493 121.616 119.4834 118.8997 121.4855 120.115 118.3986 117.111 121.4721 121.416 121.4104 119.294 119.2951 121.5503 119.2381 119.211 115.281 109.4714 109.3577 107.7446 107.7275 106.9277 112.23 112.3025 105.5293 110.9344 107.7764 107.7156 109.3517 113.003 110.6086 108.0262 107.6049 108.0714 109.6469 109.6714 113.4766 108.0302 107.9245 107.9322 110.6151 110.9935 111.4206 107.8555 107.8608 107.9515 111.0487 111.4064 110.6118 107.9781 107.791 107.8584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 8 8 8 20 20 20 8 8 8 19 19 19 40 40 41 41 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 11 11 11 23 23 23 4 4 4 10 10 10 23 23 23 4 4 4 24 24 24 25 25 25 4 4 13 13 4 4 12 12 7 7 34 34 7 7 35 35 16 16 17 17 15 15 17 17 15 15 15 16 16 16 14 14 14 38 38 38 39 39 39 17 17 17 22 22 22 42 42 42 17 17 17 21 21 21 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 8 8 8 8 8 8 19 19 19 19 19 19 20 20 20 20 20 20 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 26 27 6 26 27 43 44 45 43 44 45 46 47 48 46 47 48 1 4 1 4 10 11 23 10 11 23 10 11 23 8 24 25 8 24 25 8 24 25 12 13 12 13 12 13 1 3 1 3 1 3 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 2 26 27 2 26 27 2 26 27 15 34 15 34 16 35 16 35 14 36 14 36 14 37 14 37 12 36 12 36 13 37 13 37 18 38 39 18 38 39 21 22 42 21 22 42 21 22 42 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 -68.8765 171.4232 55.1356 164.7639 45.0636 -71.224 179.4638 -60.1773 61.1338 -54.0405 66.3185 -172.3704 -175.265 -56.7984 63.9821 57.28 175.7466 -63.473 174.0716 -10.8106 0.4438 175.5616 53.7709 179.4855 -64.8724 -69.1573 56.5573 172.1993 168.2008 -66.0846 49.5575 61.8872 -174.8887 -58.7854 -174.7774 -51.5532 64.5501 -54.6695 68.5547 -175.342 -81.8875 95.3244 154.7601 -28.028 38.8092 -143.9789 -20.1237 164.8898 98.3321 -76.6544 -142.4162 42.5972 58.5569 -63.3865 177.2668 -69.2408 168.8158 49.469 175.0486 53.1052 -66.2416 -67.933 54.458 173.0151 59.443 -178.166 -59.6088 176.9242 -60.6849 57.8723 -170.8586 -52.5281 64.4875 66.933 -174.7366 -57.7209 -48.4478 69.8826 -173.1017 177.1043 -3.2619 -0.25 179.3838 -177.0049 3.344 0.3172 -179.3339 -0.3375 179.4123 -179.9735 -0.2236 0.2008 -179.5441 179.8577 0.1128 0.834 -178.9159 -178.8436 1.4066 -0.7676 178.9774 178.9101 -1.3449 88.7455 -32.8881 -149.731 -90.9181 147.4482 30.6053 61.9953 -63.7964 179.1169 -175.4441 58.7642 -58.3224 -60.4046 173.8037 56.7171 175.0699 -65.2446 55.0976 -58.3966 61.2889 -178.3688 59.2996 178.9851 -60.6726 64.6808 -55.7231 -175.6808 -61.8126 177.7835 57.8258 -179.5458 60.0503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 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-0.06337 0.03781 -0.03261 -0.00443 0.02916 0.08042 -0.01398 -0.01627 -0.00029 0.10348 0.08163 0.01326 0.00844 0.00230 -0.02425 0.00584 -0.08398 0.15545 -0.05792 0.10003 -0.04730 0.12027 0.08092 -0.07107 -0.28970 -0.04267 -0.11544 0.00215 0.25824 -0.25614 0.22652 0.37827 0.23448 0.48744 0.52953 -0.18847 0.36279 -0.29626 0.26055 0.41252 -0.04408 0.26447 -0.06333 0.21019 0.09416 0.02655 -0.06019 0.11426 0.26086 0.43328 0.22239 -0.24505 -0.17334 -0.07718 -0.23429 0.27593 0.11034 0.13649 -0.05571 0.05351 -0.00944 0.00010 -0.01507 0.01156 -0.01284 0.00986 0.00321 0.00451 0.00298 -0.00190 -0.00343 0.00036 0.01044 -0.00166 0.00077 0.00135 0.00082 -0.00039 -0.00041 0.00043 0.00035 0.00016 0.00080 0.00012 -0.00099 -0.00011 0.00008 0.00004 0.00013 0.00014 0.00019 0.00004 0.00039 0.00007 0.00059 0.00029 0.00008 0.00038 0.00052 0.00062 -0.00007 0.00018 0.00097 -0.00087 0.00358 0.00004 0.00006 0.00102 -0.00108 -0.00268 -0.00620 0.00080 0.00141 -0.00014 0.00222 0.00055 0.00041 -0.00462 0.01233 -0.01053 0.00186 -0.00321 -0.00282 0.00752 -0.01292 -0.00189 -0.01418 -0.00245 0.00168 -0.00449 -0.00033 -0.00041 0.02985 0.02923 -0.02683 -0.02570 -0.01689 0.01295 0.03439 -0.01561 -0.02620 -0.02567 0.03254 -0.01391 0.00247 -0.00371 0.00810 -0.07528 -0.09212 -0.00118 -0.04541 0.01902 0.01174 -0.01025 0.07109 0.00277 0.03385 -0.02752 -0.11600 -0.00164 -0.00988 -0.06879 0.01796 0.02963 -0.02319 0.02358 0.00702 -0.00161 -0.00269 -0.07834 0.01834 -0.01360 -0.04188 0.20843 0.12840 -0.15076 0.06064 -0.39700 -0.07396 -0.06537 0.02152 0.07864 -0.26534 -0.16455 -0.00895 -0.08038 -0.24162 0.04063 -0.09289 -0.03139 -0.01109 0.13044 -0.26132 -0.07095 -0.48793 -0.37241 -0.75373 0.11787 -0.15432 -0.13464 0.19573 -0.05497 -0.19418 0.15160 0.34798 0.37442 -0.46933 1.36839 0.24748 0.68815 0.11604 -0.33841 0.30422 -0.04977 0.71371 -0.77268 -0.10803 -0.16710 0.02601 -0.09241 -0.00904 -0.13468 0.53120 -0.09032 -0.15935 0.06967 -0.36540 -0.17397 0.40715 0.16926 -0.01151 -0.55793 0.30967 0.37249 -0.10083 0.12353 0.02015 -0.11236 0.39919 -0.30633 0.00481 -0.11309 0.06752 -0.00720 -0.08086 0.10243 -0.06499 0.02953 -0.16792 0.11164 0.25391 -0.23508 0.41367 0.19144 0.37103 -0.27042 0.18287 0.27211 -0.05627 0.59714 0.25790 0.23422 0.14655 -0.04732 -0.21396 0.49471 0.48107 0.59906 -0.15775 0.00429 0.00699 -0.52872 -0.55075 0.52572 0.06672 -0.57591 0.19987 0.79913 0.08985 -0.68127 0.23879 -0.50678 0.04579 -0.00062 -0.38091 -0.05902 0.04510 -0.03224 -0.06657 -0.13645 0.05722 0.05901 -0.05521 -0.60794 -0.14752 -0.08282 0.26722 -0.13522 0.09696 -0.15156 0.83999 -1.05026 0.11083 -0.10752 0.32151 -0.27580 -0.09695 0.47209 0.88123 0.02908 0.15922 0.00087 -0.44937 0.46220 -0.42562 -0.63658 -0.32904 -0.91629 -1.11529 0.68581 -1.10355 0.67075 -0.80743 -0.86545 0.11685 -0.59576 0.11212 -0.20120 0.17006 0.34290 0.11501 -0.23004 -0.20177 -0.66552 -0.54900 0.48201 0.30512 0.03462 0.45635 -0.34870 -0.10799 -0.08636 0.07509 -0.23501 -0.23984 0.09074 0.09021 -0.06036 0.05106 -0.03576 -0.01690 -0.01819 -0.01408 0.00683 0.01275 -0.01355 -0.13713 0.00144 0.02112 0.03075 -0.03376 -0.01367 -0.00158 0.02439 0.00238 0.01879 -0.00515 -0.00226 0.01116 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 54 H 1S 2S 1 0.7144 2.5647 2.0903 3.3849 -126.6801 -146.0709 -128.5116 -4.8104 -2.6740 0.8453 7.0741 -12.3167 5.2426 -4.8104 -2.6740 0.8453 -1.9455 26.3992 48.0406 32.0774 18.9468 21.4930 -18.9169 -19.2749 11.9751 -13.2770 -8671.4758 -1788.2654 -1264.7394 -29.2286 50.5102 -10.4969 -0.5891 -11.3215 -48.3069 -1850.5722 -1706.9832 -498.0295 25.6028 5.4185 34.6170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:21,22,10,11,19,20,15,16,12,13,6,8,17,18,5,14,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:54O1NNCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;;s12s14;s13s14;s14;s17;s2;s2;s18;s18;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s3;s3;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4895530 0.1322691 0.1258136 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= 275 275 275 275 275 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 19306 NPrTT= 95824 LenC2= 16708 LenP2D= 51389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.34D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 274 274 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -926.089094774321 -926.170232656679 -0.081137882358 -926.498581393605 -0.328348736926 -924.382632564474 2.115948829131 -926.381905182725 -1.999272618251 -926.653022573671 -0.271117390947 -926.657847050330 -0.004824476659 -926.658703682979 -0.000856632650 -926.659067154228 -0.000363471248 -926.659070699908 -0.000003545681 -926.659001542104 0.000069157804 -926.659001575623 -0.000000033519 -926.659002067457 -0.000000491833 -926.659002325690 -0.000000258233 -926.659002370682 -0.000000044992 -926.659002372049 -0.000000001367 -926.659002372170 -0.000000000121 -926.659002372201 -0.000000000031 -926.659002372 18 9.230855371401e+02 -6.008886215315e+03 2.232106833115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769707. IVT= 264602 IEndB= 264602 NGot= 2818572288 MDV= 1999377002 LenX= 1999377002 LenY= 1999295905 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81084923e-01 1.00902778e+00 8.22381622e-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 53 54 8 7 7 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 1 1 1 1 1 1 1 1 -0.020740142 -0.044917893 -0.007450886 -0.001890357 0.008906599 -0.001280316 -0.001308843 0.009968871 0.009213655 -0.014443794 0.004015495 -0.012371543 0.001687438 -0.010799704 0.003956108 0.009765285 -0.006806591 -0.000607543 -0.082710722 -0.016630734 -0.010351875 0.015437079 0.004726645 -0.006547482 0.025025589 0.030136528 -0.001575118 -0.002369170 0.000556646 0.001186026 0.008251801 -0.002135875 -0.001321449 0.032464145 -0.017227230 0.014298746 0.024525356 0.030028203 -0.006540196 0.014705599 0.006658874 0.004633376 -0.000521398 -0.011179792 0.004575831 -0.002467734 0.008989861 -0.005078148 0.011724243 0.002110515 0.010070082 -0.010747790 0.000569394 -0.004341855 -0.003317456 0.017136683 -0.000121005 -0.002285511 0.005756608 -0.008165631 0.007091546 0.002677550 -0.004255634 0.007759220 -0.002556572 -0.000085792 -0.008662154 0.000344921 0.003289062 -0.001602717 0.002767023 0.005933351 0.001464490 0.002704342 -0.005412081 -0.000459702 -0.003114513 -0.005861974 -0.003064095 -0.011598704 0.010211711 0.006754747 0.002581210 0.002012806 -0.003437926 0.008159633 0.000198021 -0.001267728 -0.004702877 -0.004359681 0.008091647 0.002238344 0.000210347 -0.004292868 -0.001680502 0.006592165 -0.001787882 -0.000929131 -0.006970950 -0.007293018 -0.004353692 0.000825197 -0.008881158 0.001325794 -0.001882193 0.005819979 -0.001841972 0.003215223 0.004626232 0.005251329 -0.000243575 0.003127673 -0.004710945 0.004722033 0.001756029 0.006926408 -0.001813215 0.002368704 0.003798573 -0.002125441 -0.002071357 -0.006688065 -0.000113244 0.006474245 0.001921231 0.003703335 -0.005743517 0.002611944 -0.001405226 -0.001563154 -0.009461889 0.011470970 0.006615001 -0.000463557 0.000852007 -0.002570453 0.005373939 0.001573730 0.001508009 -0.003770799 -0.005124532 -0.008093326 -0.009809473 0.007996100 0.004976392 -0.000617152 -0.005651867 -0.006560136 -0.001824202 -0.000597359 -0.000859508 0.007485892 0.000633079 -0.006507598 -0.000312283 -0.000534559 0.000016786 -0.005582875 0.005367847 0.005483978 -0.002012033 -0.004550438 0.082710722 0.010944893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -926.687238251521 -926.687264384605 -0.000026133084 -926.687264318323 0.000000066282 -926.687264517271 -0.000000198948 -926.687264527283 -0.000000010012 -926.687264535025 -0.000000007742 -926.687264535328 -0.000000000302 -926.687264535347 -0.000000000019 -926.687264535327 0.000000000020 -926.687264535 9 9.217253438512e+02 -5.945919520682e+03 2.201414298475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769707. IVT= 264602 IEndB= 264602 NGot= 2818572288 MDV= 1999377002 LenX= 1999377002 LenY= 1999295905 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= 40470 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.728134 -14.016702 -13.983187 -9.998010 -9.925738 -9.914977 -9.912300 -9.908803 -9.905113 -9.904559 -9.903544 -9.903324 -9.903246 -9.902724 -9.902585 -9.896942 -9.895136 -9.893022 -9.878461 -9.878327 -9.872056 -9.865518 -0.941227 -0.828213 -0.823280 -0.783288 -0.747239 -0.723906 -0.683750 -0.678522 -0.672517 -0.634930 -0.629591 -0.610156 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0.283724 0.287251 0.290007 0.295290 0.305461 0.312190 0.316047 0.320081 0.324802 0.328076 0.336313 0.339960 0.343847 0.347127 0.350613 0.355738 0.359853 0.365196 0.370744 0.377604 0.382379 0.384368 0.388428 0.395981 0.402380 0.406388 0.412055 0.417438 0.425796 0.426934 0.432055 0.450145 0.454650 0.456174 0.473550 0.477268 0.478368 0.485224 0.491742 0.506308 0.507916 0.512385 0.527509 0.533446 0.536559 0.557346 0.566485 0.581380 0.582289 0.594806 0.597769 0.616040 0.637060 0.645488 0.658295 0.664556 0.679818 0.690831 0.696990 0.725753 0.748215 0.761469 0.781715 0.808164 0.808976 0.836341 0.839827 0.856655 0.862607 0.868241 0.886245 0.909563 0.915958 0.925731 0.944570 0.958846 0.966544 0.976416 0.982744 0.994968 1.005352 1.010596 1.017839 1.028039 1.035447 1.038300 1.045448 1.058976 1.066682 1.072375 1.081520 1.085132 1.095120 1.116455 1.118289 1.127449 1.136729 1.141898 1.142913 1.152205 1.156363 1.167772 1.191051 1.203053 1.214780 1.222693 1.236323 1.254799 1.272610 1.297432 1.313547 1.322379 1.343634 1.350432 1.367895 1.401073 1.447590 1.456002 1.472971 1.502047 1.540749 1.584332 1.800534 22.357906 22.492845 22.518218 22.543752 22.554659 22.582398 22.597827 22.602270 22.630935 22.634657 22.644410 22.668360 22.675156 22.678161 22.694848 22.715049 22.747221 22.768216 22.811369 31.484728 31.544489 41.603797 29.116916 22.045173 22.050102 15.957050 15.957915 15.954669 15.955554 15.957652 15.960595 15.957637 15.953751 15.957632 15.953759 15.954003 15.954097 15.956942 15.958983 15.956017 15.957014 15.957161 15.956447 15.956288 2.475540 1.750681 2.101746 1.472966 1.398929 1.370710 1.432779 1.508326 1.572656 1.464435 1.415286 1.338829 1.504030 1.360639 1.474397 1.471453 1.610678 1.388463 1.407884 1.273376 1.400225 1.307584 1.282984 1.203831 0.991688 1.098251 1.237421 1.051075 1.096465 1.196160 1.008397 1.039043 1.233523 1.264100 1.429244 1.233861 1.128067 1.680907 1.029100 1.019977 1.350528 1.166218 1.109575 1.106200 1.228578 1.141441 1.326330 1.264545 1.232760 1.336728 1.347508 1.216830 1.287319 1.283349 1.244132 1.368036 1.327154 1.579884 1.501410 1.449871 2.219671 1.663541 1.471351 1.406178 2.107448 1.293893 1.282621 1.132506 1.191410 1.255093 1.238895 1.186471 1.229839 1.097871 1.342510 1.163022 1.101217 1.146185 1.209918 1.241275 1.235358 1.122518 1.239039 1.078064 1.178084 1.153891 1.135238 1.068986 1.062432 1.160469 1.144862 1.195442 1.323952 1.167119 1.266759 1.175072 1.132685 1.217885 1.209016 1.405657 1.200354 1.166211 1.242256 1.494247 1.517383 1.460466 1.310676 1.402930 1.214608 1.426726 1.307514 1.522421 1.566742 1.410471 1.562221 1.435193 1.418454 1.476208 1.267845 1.403045 1.385078 1.688692 1.340702 1.316449 1.587096 1.527929 1.461492 1.678321 1.671293 1.723130 1.453653 1.356854 1.645937 1.293434 1.983796 2.092656 1.867088 2.131085 2.239204 2.066773 1.810781 1.935751 2.207319 2.135127 1.826410 2.290594 2.176544 2.409981 2.256277 2.248422 2.283368 2.027028 2.333721 2.369855 2.102030 2.096197 2.405088 1.871514 2.183320 2.086001 2.129393 2.079514 2.309168 2.226891 1.947245 2.158694 1.957677 2.410518 2.001900 2.219247 2.603988 2.425589 2.070902 2.119149 2.172682 2.104748 2.026164 2.013270 2.230012 2.312201 2.545143 2.354399 2.844901 2.628643 2.810049 2.978984 2.948866 2.809800 2.819659 2.759017 3.026514 2.994700 2.970634 2.877512 3.088042 2.887883 2.961292 2.872593 2.940200 2.967165 2.803169 2.729797 2.855369 2.955577 2.807322 2.854710 2.664463 2.815890 2.708750 2.652329 2.868142 2.738516 2.692908 2.700966 2.652935 2.672833 2.726534 2.672144 2.629789 2.762267 2.656057 2.675631 2.798627 2.654247 2.656822 2.617134 2.772355 2.770042 2.767031 2.785787 2.830969 3.050639 3.106442 3.213839 3.207591 3.054552 3.530230 3.214992 3.239834 5.255708 57.408732 57.406363 57.413345 57.388003 57.410911 57.408631 57.406081 57.397693 57.406293 57.397925 57.398836 57.374606 57.392004 57.391123 57.388915 57.391729 57.401443 57.401822 57.384962 80.073609 80.071334 105.840666 9.217253438512D+02 PT6620.200S 2017-04-30T09:33:01.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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|54 H 1S|2S 1.13243 0.85924 0.96833 0.84313 1.04683 1.05974 1.30510 0.35886 0.21310 0.43563 1.15938 0.83087 0.83474 0.73263 0.94309 1.04143 1.03794 0.08432 0.20893 0.16598 1.15911 0.83124 0.82396 0.72805 1.16316 1.01732 0.97012 0.49706 0.23933 0.18814 1.17437 0.81374 0.71309 0.64158 0.85599 0.85744 0.85880 -0.05279 -0.03198 0.03300 1.17433 0.81403 0.72414 0.57408 0.91785 0.86381 0.82846 0.12350 0.00147 0.04833 1.17427 0.81405 0.71949 0.68115 0.85948 0.87976 0.93028 0.07253 0.16629 0.21341 1.17430 0.81376 0.75044 0.37938 0.89238 0.91963 0.82171 -0.08895 -0.18136 0.10918 1.17428 0.81408 0.72936 0.64926 0.85931 0.84031 0.95498 0.05950 0.08865 0.26498 1.17455 0.81384 0.78858 0.28396 0.74361 0.86959 0.86648 0.18732 0.07690 0.11136 1.17421 0.81425 0.72303 0.71233 0.92631 0.90880 0.89066 0.24148 0.18599 0.18495 1.17420 0.81424 0.72206 0.71617 0.90576 0.89222 0.93138 0.19600 0.18510 0.23468 1.17429 0.81389 0.74952 0.54333 0.92592 0.92863 0.80782 0.02930 0.23129 0.19676 1.17427 0.81390 0.74839 0.53823 0.93152 0.92145 0.81302 0.05992 0.15111 0.24417 1.17434 0.81392 0.75741 0.35844 0.90774 0.90409 0.80156 -0.11359 -0.22150 0.08987 1.17434 0.81392 0.74946 0.56022 0.92457 0.90763 0.80563 0.15712 0.12090 0.25250 1.17434 0.81391 0.74840 0.56433 0.92086 0.91630 0.80120 0.10789 0.21820 0.21974 1.17423 0.81411 0.72211 0.67869 0.87526 0.92457 0.89717 0.09697 0.26900 0.17317 1.17434 0.81419 0.72955 0.52553 0.89197 0.86291 0.85957 0.13484 0.00199 0.03198 1.17424 0.81429 0.73453 0.68814 0.95453 0.92387 0.82407 0.23197 0.20285 0.11494 1.17425 0.81426 0.73595 0.67409 0.81507 0.94247 0.94139 0.10858 0.22370 0.21288 1.17423 0.81430 0.72649 0.68394 0.92571 0.90586 0.89027 0.22636 0.19952 0.17113 1.17422 0.81429 0.72629 0.68769 0.92837 0.87533 0.91906 0.22849 0.13231 0.22670 0.52229 0.25691 0.52332 0.26354 0.51915 0.25252 0.52219 0.23827 0.52152 0.25846 0.51615 0.24560 0.51902 0.25723 0.51407 0.26613 0.51663 0.27074 0.51284 0.20804 0.51560 0.27947 0.52127 0.20927 0.52312 0.23281 0.52189 0.23430 0.52217 0.23298 0.51902 0.26799 0.51856 0.26963 0.49507 0.18450 0.49209 0.18302 0.52256 0.26542 0.51658 0.26128 0.51735 0.28656 0.51974 0.24202 0.51716 0.25583 0.51724 0.25200 0.51827 0.28850 0.51561 0.26806 0.51527 0.25027 0.51674 0.27542 0.51425 0.25292 0.51681 0.27471 0.51555 0.26883 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 54 O N N 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 H H H H H H H H -0.222394 -0.039312 -0.617493 0.136765 -0.070016 -0.510717 0.409533 -0.434733 0.083789 -0.762005 -0.771807 -0.400744 -0.395988 0.527701 -0.466287 -0.485164 -0.625284 -0.026868 -0.663426 -0.642652 -0.717784 -0.712756 0.220801 0.213139 0.228327 0.239544 0.220014 0.238253 0.223750 0.219805 0.212631 0.279113 0.204931 0.269458 0.244065 0.243813 0.244854 0.212999 0.211809 0.320436 0.324886 0.212014 0.222136 0.196087 0.238245 0.227011 0.230763 0.193223 0.216327 0.234452 0.207835 0.232826 0.208481 0.215614 0.00000 -9.91498 -9.91230 -9.90880 -9.90511 -9.90456 -9.90354 -9.90332 -9.90325 -9.90272 -9.90258 -9.89694 -9.89514 -9.89302 -9.87846 -9.87833 -9.87206 -9.86552 -0.94123 -0.82821 -0.82328 -0.78329 -0.74724 -0.72391 -0.68375 -0.67852 -0.67252 -0.63493 -0.62959 -0.61016 -0.60330 -0.60189 -0.56982 -0.54415 -0.53872 -0.52943 -0.51253 -0.49584 -0.49477 -0.47112 -0.44581 -0.42457 -0.42059 -0.41914 -0.40988 -0.40415 -0.40143 -0.39445 -0.38302 -0.37978 -0.37532 -0.37096 -0.36792 -0.36270 -0.35762 -0.34289 -0.33814 -0.33135 -0.32966 -0.32507 -0.32339 -0.31992 -0.31929 -0.31764 -0.31438 -0.30860 -0.30131 -0.29460 -0.28925 -0.28792 -0.28291 -0.27916 -0.27504 -0.27074 -0.25816 -0.22921 -0.22268 -0.21369 -0.19459 -0.15463 -0.04006 -0.03783 -0.02249 0.05901 0.07523 0.07578 0.07898 0.09504 0.10040 0.10270 0.10523 0.11112 0.11181 0.11607 0.11912 0.12407 0.13008 0.13058 0.13440 0.13922 0.14126 0.14615 0.14633 0.14877 0.15094 0.15348 0.15543 0.15962 0.16456 0.16843 0.17049 0.17558 0.17754 0.18038 0.18933 0.19038 0.19382 0.19580 0.19744 0.20620 0.20738 0.21617 0.21747 0.22180 0.22593 0.22915 0.23212 0.23586 0.23924 0.24665 0.25783 0.26472 0.26915 0.27385 0.27668 0.28372 0.28725 0.29001 0.29529 0.30546 0.31219 0.31605 0.32008 0.32480 0.32808 0.33631 0.33996 0.34385 0.34713 0.35061 0.35574 0.35985 0.36520 0.37074 0.37760 0.38238 0.38437 0.38843 0.39598 0.40238 0.40639 0.41206 0.41744 0.42580 0.42693 0.43205 0.45015 0.45465 0.45617 0.47355 0.47727 0.47837 0.48522 0.49174 0.50631 0.50792 0.51238 0.52751 0.53345 0.53656 0.55735 0.56649 0.58138 0.58229 0.59481 0.59777 0.61604 0.63706 0.64549 0.65829 0.66456 0.67982 0.69083 0.69699 0.72575 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1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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|54 H 1S|2S 1.13250 0.85918 0.96977 0.86349 1.03777 1.04584 1.29894 0.32059 0.28062 0.44651 1.15941 0.83090 0.83258 0.73962 0.96298 0.99943 1.04049 0.13605 0.18698 0.19223 1.15913 0.83123 0.82386 0.74040 1.10569 1.07034 0.96455 0.39691 0.34260 0.18339 1.17437 0.81374 0.71537 0.62855 0.85087 0.85751 0.86516 -0.04835 -0.04792 0.02856 1.17435 0.81406 0.72268 0.58639 0.91751 0.85910 0.82416 0.11894 0.00932 0.04296 1.17429 0.81405 0.71972 0.68401 0.86032 0.86808 0.93102 0.07099 0.15484 0.21007 1.17439 0.81384 0.74425 0.47272 0.88787 0.90528 0.78638 -0.10044 -0.19956 0.18554 1.17433 0.81410 0.72614 0.67019 0.85492 0.82551 0.94765 0.06371 0.07752 0.25774 1.17461 0.81389 0.78726 0.29955 0.77253 0.82130 0.86016 0.14781 0.10977 0.09753 1.17424 0.81428 0.72070 0.72319 0.91987 0.90269 0.88655 0.24264 0.18879 0.18271 1.17424 0.81427 0.72200 0.72315 0.90114 0.88573 0.92219 0.19172 0.18055 0.23958 1.17437 0.81393 0.74934 0.56175 0.91255 0.92304 0.78213 0.02978 0.21156 0.23046 1.17437 0.81394 0.74837 0.57380 0.92220 0.91722 0.77868 0.06378 0.14835 0.25420 1.17442 0.81397 0.75604 0.40717 0.89854 0.90338 0.77196 -0.11928 -0.24284 0.14033 1.17438 0.81397 0.74830 0.57566 0.91812 0.91076 0.78685 0.15026 0.11037 0.25650 1.17438 0.81396 0.74807 0.57720 0.91141 0.92212 0.78080 0.09456 0.18958 0.23468 1.17428 0.81415 0.72120 0.69011 0.86031 0.92254 0.88620 0.10129 0.25836 0.16224 1.17439 0.81420 0.72747 0.54391 0.88203 0.85810 0.84962 0.12441 0.01985 0.03162 1.17429 0.81433 0.73344 0.69273 0.94517 0.89778 0.83189 0.22318 0.18220 0.13063 1.17431 0.81431 0.73448 0.68267 0.81587 0.93694 0.91823 0.11658 0.22379 0.20179 1.17426 0.81433 0.72472 0.69475 0.92022 0.89894 0.88354 0.22139 0.19730 0.17173 1.17426 0.81433 0.72468 0.69509 0.92203 0.86891 0.91187 0.23373 0.13633 0.22084 0.51410 0.25210 0.51601 0.26528 0.51428 0.25849 0.51716 0.25758 0.51179 0.26911 0.51120 0.25470 0.51329 0.26008 0.51048 0.27736 0.51172 0.26316 0.51122 0.24624 0.51140 0.27838 0.51734 0.23036 0.51841 0.24661 0.51682 0.24820 0.51677 0.25177 0.51374 0.27934 0.51397 0.27797 0.48908 0.17557 0.48906 0.18621 0.51729 0.28227 0.51331 0.26801 0.50807 0.30531 0.51607 0.25414 0.51349 0.26792 0.51393 0.25924 0.50894 0.30210 0.51104 0.27659 0.51035 0.25941 0.51170 0.28421 0.51067 0.25709 0.51167 0.28454 0.51098 0.27634 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 54 O N N 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 H H H H H H H H -0.255216 -0.080685 -0.618098 0.162152 -0.069480 -0.487380 0.329718 -0.411811 0.115587 -0.755664 -0.754575 -0.388902 -0.394907 0.496303 -0.445180 -0.446748 -0.590679 -0.025585 -0.625644 -0.618972 -0.701178 -0.702070 0.233801 0.218716 0.227235 0.225264 0.219102 0.234105 0.226632 0.212159 0.225125 0.242547 0.210219 0.252299 0.234982 0.234977 0.231462 0.206916 0.208067 0.335358 0.324733 0.200442 0.218673 0.186618 0.229790 0.218590 0.226825 0.188954 0.212369 0.230245 0.204090 0.232249 0.203793 0.212678 0.00000 7.84838886e-01 8.43700325e-01 8.03444985e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9949 2.1445 2.0422 3.5705 -130.6375 -143.7017 -129.6985 -6.7427 -0.6039 -0.2464 4.0418 -9.0225 4.9807 -6.7427 -0.6039 -0.2464 30.1293 25.7862 43.1006 35.9997 35.8776 12.0442 -11.9785 -24.4108 13.0005 -10.1751 -9160.6390 -1880.1809 -1247.9969 -65.5439 47.2207 -16.9956 6.3554 -42.7058 -44.1234 -1947.7256 -1784.0599 -510.5619 18.7952 3.6571 48.4527 0 -926.6872645 3.202E-9 1.246E-5 3.0049435,-6.7079896,3.7030462,-5.0130408,-0.4489516,-0.183214 C01 [X(C19H32N2O1)] 0.7848389 0.8437003 0.803445 @ -0.000004028 -0.000024396 0.000002205 0.000013771 -0.000006634 -0.000009795 0.000007968 0.000020591 0.000023884 -0.000043500 0.000028101 -0.000019488 -0.000001124 0.000008408 0.000002107 0.000050239 -0.000033458 -0.000039522 -0.000032989 -0.000017571 -0.000000191 -0.000018747 -0.000016354 0.000033001 -0.000018335 0.000021769 -0.000005439 0.000002892 -0.000001675 -0.000001524 0.000021238 -0.000005752 0.000001659 0.000014082 -0.000002743 0.000015867 -0.000007670 0.000015467 0.000001529 0.000015418 0.000023890 0.000000918 -0.000004852 -0.000009608 -0.000010513 0.000006807 0.000009737 -0.000002138 0.000022521 -0.000004322 -0.000019877 -0.000009622 -0.000007794 0.000016216 -0.000013233 0.000005538 -0.000006801 0.000006768 -0.000000364 -0.000007417 -0.000013132 0.000011232 -0.000005548 0.000000013 0.000005136 -0.000001969 -0.000020436 -0.000016169 0.000007556 0.000000914 0.000003468 0.000004493 0.000026314 0.000015110 -0.000020780 0.000004388 0.000004875 0.000001927 0.000004740 -0.000025985 0.000014162 0.000001392 -0.000005048 0.000004798 -0.000004135 0.000010019 0.000010336 0.000000780 -0.000009148 0.000002277 0.000004495 0.000001153 0.000005017 -0.000002129 -0.000001895 0.000017009 -0.000012160 -0.000001402 -0.000006917 -0.000000907 -0.000003741 0.000005362 -0.000013347 0.000008591 -0.000007744 0.000003906 -0.000003023 0.000002289 0.000005956 0.000009591 -0.000011090 0.000006782 -0.000000265 0.000013379 -0.000002749 0.000009075 -0.000017960 0.000002051 -0.000001687 0.000001678 -0.000000705 -0.000000565 0.000004168 0.000004761 0.000009289 0.000006563 -0.000001757 0.000002448 -0.000003953 0.000000228 -0.000005993 0.000004653 0.000005528 0.000000006 -0.000001973 0.000001788 0.000001779 0.000001353 0.000004643 -0.000006137 -0.000002449 -0.000005685 -0.000009684 0.000006192 0.000004660 -0.000005953 -0.000009239 -0.000011635 -0.000002243 -0.000002862 -0.000004649 0.000007877 -0.000000059 -0.000003938 -0.000002427 0.000000687 -0.000000478 -0.000006329 0.000007823 0.000006902 0.000005217 -0.000003862 272.2160999999998 AuxInfo=1/0/N:21,22,10,11,19,20,15,16,12,13,6,8,17,18,5,14,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:54O1NNCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;;s12s14;s13s14;s14;s17;s2;s2;s18;s18;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s3;s3;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000026899 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H32N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,10,11,19,20,15,16,12,13,6,8,17,18,5,14,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:54O1NNCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;;s12s14;s13s14;s14;s17;s2;s2;s18;s18;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s3;s3;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18352.inp" -scrdir="/scratch/" chk=000026899-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 000026899 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 16 14 14 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 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 0.000035 0.095843 0.023435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.112369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.0926099434 284 656 284 84 84 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 54 54 54 1.00e+00 60 F C19H32N2O 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,10,11,19,20,15,16,12,13,6,8,17,18,5,14,7,9,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,16.3,17.3,18.3,22.1/rA:54O1NNCCCC3CC3CCC3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s1s3s4;s5;s5;s7;s7;;s12s14;s13s14;s14;s17;s2;s2;s18;s18;s5;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s16;s17;s17;s3;s3;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4895530 0.1322691 0.1258137 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= 19306 NPrTT= 95824 LenC2= 16708 LenP2D= 51389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.34D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 274 274 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -926.153938661709 -926.193501456909 -0.039562795200 -926.494500925792 -0.300999468882 -924.291426304641 2.203074621150 -926.409460543996 -2.118034239355 -926.676564183622 -0.267103639626 -926.685311011867 -0.008746828245 -926.686423535973 -0.001112524106 -926.687087173341 -0.000663637368 -926.687095204496 -0.000008031155 -926.687247399229 -0.000152194732 -926.687246529542 0.000000869686 -926.687248040219 -0.000001510676 -926.687248080799 -0.000000040580 -926.687248184177 -0.000000103379 -926.687248186994 -0.000000002816 -926.687248187075 -0.000000000081 -926.687248187084 -0.000000000009 -926.687248187044 0.000000000040 -926.687248187 19 9.217254391680e+02 -5.945919663249e+03 2.201414365951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770187. IVT= 265082 IEndB= 265082 NGot= 2818572288 MDV= 1999376522 LenX= 1999376522 LenY= 1999295425 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= 40470 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830520731. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 3.34D+02 7.59D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 8.10D+01 1.58D+00. 162 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.47D-01 2.91D-02. 162 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 4.42D-05 4.72D-04. 71 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 4.29D-09 3.86D-06. 4 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.81D-13 2.88D-08. 1 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.11D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 724 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.871 -7.754 206.143 -10.763 -1.650 184.341 415.937 -29.720 393.004 -38.029 -8.725 310.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5128.400S 2017-04-30T09:43:58.000+02:00 -18.72814 -14.01670 -13.98319 -9.99801 -9.92574 -9.91498 -9.91230 -9.90880 -9.90511 -9.90456 -9.90354 -9.90332 -9.90325 -9.90273 -9.90258 -9.89694 -9.89513 -9.89302 -9.87846 -9.87833 -9.87205 -9.86552 -0.94123 -0.82821 -0.82328 -0.78329 -0.74724 -0.72390 -0.68375 -0.67852 -0.67252 -0.63493 -0.62959 -0.61016 -0.60330 -0.60189 -0.56982 -0.54415 -0.53872 -0.52943 -0.51253 -0.49584 -0.49477 -0.47112 -0.44581 -0.42457 -0.42059 -0.41913 -0.40988 -0.40415 -0.40143 -0.39445 -0.38302 -0.37978 -0.37532 -0.37096 -0.36792 -0.36270 -0.35762 -0.34289 -0.33814 -0.33135 -0.32966 -0.32507 -0.32339 -0.31992 -0.31929 -0.31764 -0.31438 -0.30860 -0.30131 -0.29460 -0.28925 -0.28792 -0.28291 -0.27916 -0.27504 -0.27074 -0.25816 -0.22920 -0.22268 -0.21369 -0.19459 -0.15463 -0.04006 -0.03783 -0.02250 0.05901 0.07523 0.07578 0.07899 0.09504 0.10040 0.10270 0.10523 0.11112 0.11181 0.11607 0.11912 0.12407 0.13008 0.13058 0.13440 0.13922 0.14127 0.14616 0.14633 0.14878 0.15094 0.15348 0.15543 0.15962 0.16456 0.16843 0.17049 0.17558 0.17754 0.18038 0.18933 0.19038 0.19382 0.19580 0.19744 0.20620 0.20739 0.21617 0.21747 0.22180 0.22593 0.22915 0.23212 0.23586 0.23924 0.24665 0.25783 0.26473 0.26915 0.27385 0.27668 0.28373 0.28725 0.29001 0.29529 0.30546 0.31219 0.31605 0.32009 0.32481 0.32808 0.33631 0.33996 0.34385 0.34713 0.35061 0.35573 0.35985 0.36520 0.37074 0.37761 0.38238 0.38437 0.38843 0.39598 0.40237 0.40639 0.41205 0.41743 0.42579 0.42694 0.43206 0.45015 0.45465 0.45617 0.47356 0.47727 0.47837 0.48524 0.49175 0.50631 0.50791 0.51239 0.52751 0.53345 0.53657 0.55736 0.56649 0.58137 0.58229 0.59480 0.59777 0.61604 0.63706 0.64550 0.65830 0.66457 0.67982 0.69083 0.69700 0.72575 0.74822 0.76147 0.78172 0.80817 0.80899 0.83634 0.83983 0.85666 0.86261 0.86824 0.88625 0.90956 0.91597 0.92573 0.94457 0.95885 0.96655 0.97642 0.98275 0.99497 1.00535 1.01060 1.01784 1.02804 1.03545 1.03830 1.04545 1.05897 1.06668 1.07238 1.08152 1.08514 1.09512 1.11646 1.11829 1.12745 1.13673 1.14190 1.14291 1.15220 1.15636 1.16777 1.19105 1.20305 1.21478 1.22269 1.23632 1.25480 1.27261 1.29743 1.31355 1.32238 1.34363 1.35043 1.36790 1.40108 1.44759 1.45601 1.47297 1.50205 1.54075 1.58434 1.80053 22.35791 22.49284 22.51822 22.54375 22.55466 22.58240 22.59783 22.60227 22.63094 22.63466 22.64441 22.66836 22.67516 22.67816 22.69485 22.71505 22.74722 22.76822 22.81137 31.48473 31.54449 41.60379 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 54 O N N 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 H H H H H H H H -0.255198 -0.080661 -0.618116 0.162163 -0.069444 -0.487386 0.329793 -0.411765 0.115535 -0.755617 -0.754604 -0.388947 -0.394916 0.496347 -0.445231 -0.446738 -0.590679 -0.025492 -0.625677 -0.618981 -0.701226 -0.702076 0.233801 0.218715 0.227230 0.225258 0.219078 0.234088 0.226619 0.212133 0.225124 0.242557 0.210221 0.252297 0.234990 0.234980 0.231458 0.206898 0.208063 0.335359 0.324735 0.200411 0.218679 0.186629 0.229798 0.218588 0.226830 0.188954 0.212374 0.230244 0.204096 0.232245 0.203782 0.212678 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 O N N C C C C C C C C C C C C C C C C C C C -0.255198 -0.080661 0.041978 0.162163 0.164358 -0.041442 0.329793 0.032571 0.115535 -0.082777 -0.076701 -0.136650 -0.159926 0.496347 -0.210251 -0.215280 -0.175718 0.174920 0.009430 0.015392 -0.054512 -0.053371 0.00000 7.70709543e-01 -8.33085901e-01 -8.27770383e-01 2.79870805e+02 -7.75424819e+00 2.06142516e+02 -1.07634863e+01 -1.64992525e+00 1.84341487e+02 -7.3572 -0.0007 -0.0005 -0.0002 3.2970 5.7922 23.9048 28.3155 35.1158 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7147 27.2350 35.0093 50.4294 57.6090 68.9444 75.9988 85.2569 98.5129 110.8277 127.2509 153.9918 171.3657 197.8234 213.4115 223.5379 226.2127 231.3419 236.9288 253.8087 263.2147 264.9650 274.2295 307.0423 323.4892 337.5554 341.7186 346.0947 362.2187 375.3997 391.5532 412.8565 416.9907 435.1220 443.3081 459.6653 501.8875 535.9669 541.6806 559.8793 590.2339 621.8482 640.6696 651.6524 735.0346 740.0984 764.6195 776.7334 811.2221 819.4661 838.9765 858.2017 873.8277 880.9357 887.5743 920.6402 922.1694 937.5788 951.9021 958.6388 960.5968 967.4234 978.8274 1016.1581 1025.3992 1030.3068 1032.8023 1055.3060 1068.5564 1078.0070 1085.2798 1087.6586 1093.5625 1107.3482 1134.6279 1137.0918 1149.3868 1176.2997 1179.6983 1183.1752 1204.9292 1206.6963 1222.8667 1226.6768 1242.8313 1263.3370 1268.6438 1298.6124 1303.1086 1312.1604 1321.3187 1324.1943 1330.5706 1337.7873 1348.6356 1369.2957 1377.2915 1378.7791 1385.7752 1394.7678 1396.1536 1407.6759 1418.2314 1441.2179 1456.0379 1461.5010 1464.1126 1465.7930 1468.5424 1471.1126 1474.4986 1474.6343 1477.5404 1483.7521 1484.0998 1485.3954 1487.4914 1488.8487 1501.7783 1505.0951 1568.0839 1577.7013 1618.5971 1625.7917 2844.4209 2857.3033 2877.1320 2958.2435 2969.6130 2971.8251 2974.6619 2979.8783 2981.8732 2997.8877 3007.9293 3017.2363 3026.1849 3029.5838 3038.3586 3063.0143 3063.6904 3065.3896 3067.6257 3069.6367 3071.2527 3074.1328 3076.4339 3076.5358 3083.0158 3091.7067 3117.6211 3120.1734 3145.3749 3158.5917 3508.0430 3663.4624 3.2982 2.5548 3.8644 3.1588 3.3227 3.8304 3.6224 3.5204 3.3623 3.1782 2.4109 3.6203 3.8012 2.8506 2.5363 1.1077 1.4962 1.5781 1.2858 1.3067 1.2209 1.1831 2.4830 2.3956 2.9199 2.9097 3.0008 2.6922 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