Gaussian 09 GINC-KIMIK2026 CBGUSER 000092284 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.22409999999985 0 1 AuxInfo=1/0/N:14,20,11,8,9,22,16,4,15,17,6,12,10,19,3,21,13,18,7,5,2,1/E:(4,5)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:54OCCCC3CC3CCC3CC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s15;s16;s17;s18;s18;s1s19;s1;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24509.inp" -scrdir="/scratch/" chk=000092284.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092284 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 22 21 22 3 5 8 9 4 23 24 6 25 26 7 10 7 27 28 11 29 30 31 32 33 34 12 35 36 37 38 13 39 14 15 40 41 42 16 43 17 44 18 45 19 20 21 46 47 48 49 50 51 52 53 54 1.4229 1.4206 1.5533 1.5468 1.5484 1.546 1.5181 1.0975 1.0991 1.5212 1.0961 1.0962 1.3569 1.4536 1.5155 1.0972 1.0978 1.5114 1.0962 1.0954 1.0967 1.096 1.0963 1.0954 1.3423 1.0838 1.0969 1.0928 1.0943 1.4672 1.0882 1.5085 1.3507 1.0917 1.0959 1.0958 1.4512 1.0908 1.3444 1.083 1.4665 1.0902 1.3498 1.5064 1.497 1.0909 1.0958 1.0911 1.0959 1.0964 1.0918 1.0944 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 3 3 3 5 5 8 2 2 2 4 4 23 3 3 3 6 6 25 2 2 7 4 4 4 7 7 27 5 5 6 2 2 2 29 29 30 2 2 2 32 32 33 5 5 12 7 7 7 36 36 37 10 10 13 12 12 14 13 13 13 40 40 41 13 13 16 15 15 17 16 16 18 17 17 19 18 18 21 18 18 18 47 47 48 1 1 1 19 19 50 1 1 1 52 52 53 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 5 8 9 8 9 9 4 23 24 23 24 24 6 25 26 25 26 26 7 10 10 7 27 28 27 28 28 6 11 11 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 36 37 38 37 38 38 13 39 39 14 15 15 40 41 42 41 42 42 16 43 43 17 44 44 18 45 45 19 20 20 21 46 46 47 48 49 48 49 49 19 50 51 50 51 51 52 53 54 53 54 54 111.47 111.5865 105.9798 108.9756 112.099 109.5496 108.5234 112.2387 110.4651 109.9516 109.3524 108.4598 106.1712 110.0413 110.5611 110.0152 110.1034 109.5423 106.5144 122.2368 115.6082 122.1455 114.6353 108.0553 109.1375 109.6925 108.1789 106.8689 122.5019 125.7638 111.7343 111.3435 112.3355 110.8452 108.1634 107.5672 106.3354 111.1538 111.4417 111.875 107.1414 107.7796 107.2133 123.1458 116.7235 120.0827 109.826 113.6456 110.6945 104.8754 107.448 110.0254 126.7031 119.1106 114.0262 117.1506 118.2207 124.6287 113.8657 110.4956 110.4802 106.471 106.5564 108.7407 127.7477 118.2747 113.9775 122.5238 117.669 119.8072 126.7457 117.9448 115.3095 118.4643 117.5455 123.9899 128.5898 118.3008 113.1092 110.4754 113.8874 110.4892 106.5695 108.694 106.4919 108.4622 109.2332 109.2283 108.5409 113.2721 108.043 110.5607 110.5546 108.34 110.1773 108.5872 108.554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 21 21 21 5 5 5 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 10 10 2 2 7 7 4 4 27 27 28 28 5 5 5 6 6 6 5 5 35 35 10 10 39 39 12 12 12 15 15 15 12 12 14 14 13 13 43 43 15 15 44 44 16 16 45 45 17 17 20 20 17 17 17 19 19 19 18 18 18 46 46 46 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 19 50 51 52 53 54 4 23 24 4 23 24 4 23 24 7 10 7 10 7 10 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 6 11 6 11 12 35 12 35 5 11 5 11 5 11 36 37 38 36 37 38 13 39 13 39 14 15 14 15 40 41 42 40 41 42 16 43 16 43 17 44 17 44 18 45 18 45 19 20 19 20 21 46 21 46 47 48 49 47 48 49 1 50 51 1 50 51 179.9966 -61.8695 56.107 60.52 -61.7621 179.401 -44.3968 -166.7215 76.4241 -166.6829 70.9924 -45.862 76.707 -45.6177 -162.4721 12.9169 -168.1843 131.6146 -49.4866 -107.8521 71.0466 70.9727 -167.5358 -48.7322 -50.9863 70.5053 -170.6912 -172.1128 -50.6213 68.1823 53.5907 173.0295 -66.9519 175.9311 -64.6302 55.3884 -61.3847 58.054 178.0726 60.4021 -61.441 -178.8119 -176.6441 61.5129 -55.858 -61.2754 176.8816 59.5107 -43.9619 -166.6051 77.5339 78.1528 -44.4904 -160.3513 -165.0317 72.325 -43.5359 2.6206 -177.4659 -176.2066 3.7069 -138.9024 43.6208 39.9975 -137.4793 13.2852 -166.6392 135.0395 -44.8849 -108.7336 71.342 143.8332 26.7195 -97.683 -36.2453 -153.3591 82.2385 179.9703 4.8618 -2.6342 -177.7427 0.0023 179.994 175.3238 -4.6845 -179.322 -59.562 60.819 0.6869 120.4468 -119.1721 -179.9191 -0.0438 0.0719 179.9473 -179.9939 0.0371 0.1262 -179.8428 -179.9847 0.0444 -0.0164 -179.9872 179.9999 0.1798 -0.0286 -179.8487 179.8605 -0.3408 -0.3319 179.4668 -60.5339 179.5787 59.7816 119.6568 -0.2305 -120.0277 -122.0326 119.3946 -0.5967 58.1601 -60.4127 179.596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 324 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= 14371 LenP2D= 43940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 9.86D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00219 0.00237 0.00248 0.00296 0.00561 0.00637 0.00698 0.00907 0.01125 0.01200 0.01210 0.01280 0.01385 0.01388 0.01426 0.01442 0.01486 0.01705 0.01775 0.02047 0.02080 0.02097 0.02166 0.02409 0.02720 0.02769 0.02861 0.02904 0.03028 0.03426 0.04333 0.04731 0.04895 0.05241 0.05259 0.05425 0.05481 0.05593 0.05829 0.05953 0.06557 0.06773 0.06858 0.06946 0.06996 0.07165 0.07225 0.07239 0.07327 0.07767 0.07839 0.08346 0.09572 0.09850 0.10105 0.10591 0.11215 0.12046 0.13065 0.13801 0.14699 0.15649 0.15816 0.15939 0.15972 0.15992 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16012 0.16021 0.16026 0.16046 0.16068 0.16123 0.16137 0.16196 0.16245 0.16618 0.18960 0.20441 0.21819 0.22042 0.22057 0.22136 0.22348 0.23064 0.23109 0.24302 0.24864 0.25054 0.25462 0.25740 0.26637 0.27837 0.27990 0.28146 0.28946 0.29172 0.29843 0.30336 0.31216 0.31581 0.32066 0.32144 0.33598 0.33685 0.33804 0.33955 0.33968 0.34026 0.34046 0.34071 0.34104 0.34114 0.34126 0.34134 0.34142 0.34152 0.34154 0.34174 0.34196 0.34259 0.34261 0.34322 0.34376 0.34444 0.34528 0.34603 0.34655 0.34704 0.34753 0.34801 0.34865 0.34993 0.35392 0.35605 0.36204 0.36744 0.37026 0.37922 0.41250 0.42392 0.43010 0.54026 0.55816 0.56182 0.56610 0.58689 RFO step: Lambda=-3.64133079D-08. 1 2 0.00105948 0.00000077 0.00000065 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 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 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 2.78221 2.75940 2.94407 2.94481 2.94745 2.94383 2.90565 2.09356 2.09763 2.90700 2.09270 2.09142 2.61412 2.78960 2.88035 2.09813 2.10298 2.87287 2.08945 2.08766 2.09130 2.09224 2.08855 2.08843 2.60691 2.07560 2.09424 2.08252 2.09642 2.75889 2.07640 2.87012 2.62992 2.08028 2.09246 2.09140 2.73017 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2.07263 2.06227 2.14828 1.96409 1.93423 1.93549 1.87832 1.88128 1.86648 2.23518 2.03549 2.01252 2.14707 2.06449 2.07162 2.20442 2.05738 2.02138 2.06713 2.06596 2.15005 2.23301 2.07446 1.97530 1.93342 1.96205 1.93463 1.88327 1.86974 1.87710 1.86895 1.90162 1.92247 1.93370 1.96281 1.87402 1.94829 1.95035 1.85477 1.89502 1.90788 1.90673 -3.07801 -0.98568 1.06573 1.04799 -1.07803 3.12670 -0.74108 -2.89556 1.36215 -2.85523 1.27348 -0.75199 1.37677 -0.77772 -2.80318 0.13204 -2.99871 2.20676 -0.92399 -1.99018 1.16225 1.23151 -2.92399 -0.84860 -0.89110 1.23658 -2.97122 -2.98604 -0.85836 1.21703 1.09803 -3.09029 -1.00286 -3.04509 -0.95023 1.13720 -0.93534 1.15952 -3.03623 1.09937 -1.00192 -3.06419 -3.05458 1.12732 -0.93495 -1.00902 -3.11031 1.11061 -0.82921 -2.95947 1.30396 1.27556 -0.85470 -2.87446 -2.95289 1.20004 -0.81972 0.11382 -2.99030 -3.03952 0.13955 -2.50883 0.57083 0.64376 -2.55977 0.25058 -2.92447 2.40187 -0.77319 -1.89029 1.21783 2.45134 0.34025 -1.78106 -0.65607 -2.76716 1.39471 3.13970 0.02935 0.06068 -3.04966 0.02582 -3.11893 3.13699 -0.00776 3.13270 -1.04634 1.02386 -0.00557 2.09858 -2.11441 -3.13418 0.00619 0.00410 -3.13871 3.13932 0.00080 -0.00107 -3.13959 -3.14141 -0.00041 -0.00290 3.13809 3.12212 -0.00979 -0.01889 3.13239 -3.11371 -0.00524 0.01770 3.12617 -0.97408 -3.08260 1.09912 2.17769 0.06917 -2.03230 -2.61544 1.59609 -0.50131 0.55771 -1.51394 2.67184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000008 0.005515 0.001059 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.448884e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 22 21 22 3 5 8 9 4 23 24 6 25 26 7 10 7 27 28 11 29 30 31 32 33 34 12 35 36 37 38 13 39 14 15 40 41 42 16 43 17 44 18 45 19 20 21 46 47 48 49 50 51 52 53 54 1.4723 1.4602 1.5579 1.5583 1.5597 1.5578 1.5376 1.1079 1.11 1.5383 1.1074 1.1067 1.3833 1.4762 1.5242 1.1103 1.1128 1.5203 1.1057 1.1047 1.1067 1.1072 1.1052 1.1051 1.3795 1.0984 1.1082 1.102 1.1094 1.4599 1.0988 1.5188 1.3917 1.1008 1.1073 1.1067 1.4447 1.102 1.3825 1.0974 1.4637 1.1012 1.3763 1.5211 1.5034 1.0993 1.1063 1.1019 1.1068 1.1181 1.1124 1.1121 1.1117 1.1013 -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 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 21 3 3 3 5 5 8 2 2 2 4 4 23 3 3 3 6 6 25 2 2 7 4 4 4 7 7 27 5 5 6 2 2 2 29 29 30 2 2 2 32 32 33 5 5 12 7 7 7 36 36 37 10 10 13 12 12 14 13 13 13 40 40 41 13 13 16 15 15 17 16 16 18 17 17 19 18 18 21 18 18 18 47 47 48 1 1 1 19 19 50 1 1 1 52 52 53 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 5 8 9 8 9 9 4 23 24 23 24 24 6 25 26 25 26 26 7 10 10 7 27 28 27 28 28 6 11 11 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 36 37 38 37 38 38 13 39 39 14 15 15 40 41 42 41 42 42 16 43 43 17 44 44 18 45 45 19 20 20 21 46 46 47 48 49 48 49 49 19 50 51 50 51 51 52 53 54 53 54 54 111.9161 111.4908 106.8921 109.7871 110.7271 109.3523 108.5231 112.6526 108.5195 109.0205 111.0945 108.5063 106.867 108.713 110.1608 110.7627 109.8385 110.3812 106.9771 121.9126 114.9262 123.1581 113.4782 110.5801 109.7881 108.4019 108.9843 105.2675 122.7122 124.5361 112.7216 111.1259 112.6987 109.3562 108.4065 108.0388 107.0307 110.4909 110.8939 111.3473 108.2438 108.2823 107.4579 126.8748 115.9312 117.1055 109.4687 112.6569 111.9539 108.6074 106.2141 107.6846 126.1002 118.4436 115.4342 118.7529 118.1591 123.0878 112.5352 110.823 110.8973 107.616 107.788 106.9433 128.067 116.6257 115.3073 123.0204 118.2855 118.6939 126.3049 117.8807 115.8144 118.4434 118.3775 123.1767 127.9319 118.8636 113.1812 110.7845 112.4144 110.842 107.9001 107.1305 107.55 107.0744 108.9531 110.144 110.805 112.4558 107.3814 111.627 111.7447 106.269 108.583 109.3125 109.2475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 21 21 21 5 5 5 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 10 10 2 2 7 7 4 4 27 27 28 28 5 5 5 6 6 6 5 5 35 35 10 10 39 39 12 12 12 15 15 15 12 12 14 14 13 13 43 43 15 15 44 44 16 16 45 45 17 17 20 20 17 17 17 19 19 19 18 18 18 46 46 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 19 50 51 52 53 54 4 23 24 4 23 24 4 23 24 7 10 7 10 7 10 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 6 11 6 11 12 35 12 35 5 11 5 11 5 11 36 37 38 36 37 38 13 39 13 39 14 15 14 15 40 41 42 40 41 42 16 43 16 43 17 44 17 44 18 45 18 45 19 20 19 20 21 46 21 46 47 48 49 47 48 49 1 50 51 1 50 -176.3839 -56.4933 61.0491 60.0646 -61.7523 179.1628 -42.4706 -165.9123 78.0384 -163.607 72.9513 -43.098 78.8705 -44.5712 -160.6205 7.5852 -171.7956 126.4589 -52.9218 -114.0086 66.6107 70.5606 -167.5321 -48.6222 -51.0592 70.8481 -170.242 -171.0889 -49.1816 69.7283 62.9027 -177.0715 -57.4695 -174.4808 -54.455 65.1471 -53.5982 66.4276 -173.9704 62.9759 -57.4262 -175.5804 -175.026 64.5719 -53.5823 -57.8278 -178.2299 63.6159 -47.4841 -169.5388 74.7383 73.1172 -48.9375 -164.6605 -169.1609 68.7844 -46.9386 6.5144 -171.3404 -174.1565 7.9887 -143.7876 32.6695 36.8404 -146.7025 14.3406 -167.5752 137.5982 -44.3175 -108.3267 69.7575 140.4884 19.538 -102.0076 -37.5549 -158.5053 79.9491 179.8967 1.6902 3.4761 -174.7305 1.4817 -178.707 179.7355 -0.4532 179.5199 -59.9253 58.6918 -0.2815 120.2732 -121.1096 -179.5697 0.3591 0.2329 -179.8384 179.881 0.0606 -0.0485 -179.8689 -179.9923 -0.0236 -0.1726 179.7962 178.8959 -0.5531 -1.0733 179.4776 -178.4276 -0.3093 0.9932 179.1114 -55.7656 -176.5744 63.0249 124.8132 4.0045 -116.3963 -149.9489 91.3541 -28.8333 31.8438 -86.8532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 AuxInfo=1/0/N:14,20,11,8,9,22,16,4,15,17,6,12,10,19,3,21,13,18,7,5,2,1/E:(4,5)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:54OCCCC3CC3CCC3CC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s15;s16;s17;s18;s18;s1s19;s1;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7197492 0.0652764 0.0629307 -9.90376 -9.89441 -9.89241 -9.89158 -9.88990 -9.88975 -9.88721 -9.88570 -9.88492 -9.88346 -9.88336 -9.88252 -9.87765 -9.87646 -9.87468 -9.87251 -9.86848 -0.94818 -0.77149 -0.75651 -0.74250 -0.71050 -0.70670 -0.68938 -0.66490 -0.65086 -0.62298 -0.61739 -0.61041 -0.60813 -0.60081 -0.57799 -0.54756 -0.52107 -0.50636 -0.48840 -0.47820 -0.46539 -0.44837 -0.43452 -0.43022 -0.42385 -0.41744 -0.40425 -0.40085 -0.39457 -0.38992 -0.37746 -0.37379 -0.37294 -0.37074 -0.36948 -0.36371 -0.35100 -0.34848 -0.34405 -0.34147 -0.33800 -0.33002 -0.32420 -0.31744 -0.31579 -0.31271 -0.30209 -0.30013 -0.29455 -0.29087 -0.28883 -0.28555 -0.27060 -0.26524 -0.25723 -0.25461 -0.24505 -0.22905 -0.19885 -0.19444 -0.16093 -0.07390 -0.02092 0.01854 0.04787 0.06074 0.07550 0.08343 0.08650 0.09140 0.09746 0.10596 0.10810 0.11154 0.12089 0.12267 0.12788 0.12896 0.13413 0.13667 0.13900 0.14459 0.14760 0.15088 0.15505 0.15745 0.16181 0.16487 0.16740 0.16968 0.17544 0.17731 0.17857 0.18346 0.18904 0.19337 0.19509 0.19889 0.19938 0.20138 0.20610 0.21129 0.21507 0.22122 0.22537 0.22769 0.23574 0.23999 0.24221 0.24519 0.24860 0.24919 0.25791 0.26427 0.26623 0.26845 0.27084 0.28213 0.28908 0.29056 0.29439 0.30825 0.31112 0.31825 0.32064 0.32825 0.32996 0.33104 0.33606 0.34257 0.34598 0.35459 0.35705 0.36152 0.36292 0.37270 0.37345 0.37591 0.38233 0.38561 0.39485 0.40012 0.40432 0.40802 0.41662 0.42054 0.42226 0.42680 0.43452 0.44506 0.45359 0.45445 0.46506 0.46988 0.48494 0.49047 0.49698 0.49963 0.50834 0.51322 0.52458 0.53482 0.53598 0.54431 0.54964 0.55962 0.56959 0.57742 0.59004 0.61297 0.61515 0.62269 0.63223 0.64379 0.66074 0.66783 0.66996 0.71422 0.72458 0.73240 0.74847 0.76224 0.79701 0.83052 0.85525 0.86401 0.88502 0.89258 0.91099 0.91574 0.92124 0.93114 0.94239 0.95075 0.96366 0.97085 0.97542 0.97923 0.99165 1.01493 1.01964 1.02189 1.03532 1.05858 1.06394 1.07830 1.08312 1.08658 1.09434 1.10266 1.11311 1.12088 1.12625 1.13607 1.14247 1.15135 1.15681 1.16197 1.17931 1.18236 1.21132 1.22150 1.22626 1.23447 1.26680 1.27161 1.29857 1.30415 1.32162 1.32726 1.34856 1.36613 1.37722 1.40788 1.41459 1.43824 1.45357 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1.16383 -0.21300 -0.39226 -0.24257 0.06019 1.06883 0.48835 0.36138 0.32074 -0.28094 -0.07720 0.26354 -0.01636 0.14129 -0.43254 -0.92565 -0.02298 0.14924 1.05253 0.24677 0.03662 0.09497 -0.06736 0.11937 -0.13683 0.07713 0.44678 -0.10285 0.38331 0.09352 -0.06723 0.01419 -0.01957 0.01814 0.01625 0.22675 -0.03788 -0.02579 0.01334 -0.08602 -0.02931 0.01690 0.04413 0.00854 0.01430 0.00519 -0.00235 0.00032 0.00689 -0.00260 -0.00305 -0.00449 -0.02936 0.01482 -0.00690 -0.00499 0.00497 0.04981 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 0.3403 -0.6684 -1.3818 1.5722 -110.1648 -129.1977 -141.4893 -5.7976 -8.2270 0.2573 16.7858 -2.2471 -14.5387 -5.7976 -8.2270 0.2573 243.2176 8.2508 -3.1615 4.0492 -7.9898 -39.6507 -15.1689 1.3127 -4.4035 -1.2665 -17104.0421 -1600.2277 -763.4798 -48.1338 -128.3167 -21.0579 1.5542 52.9178 8.6906 -3609.1248 -3596.9866 -390.2024 -56.0180 -0.2479 -8.6952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 AuxInfo=1/0/N:14,20,11,8,9,22,16,4,15,17,6,12,10,19,3,21,13,18,7,5,2,1/E:(4,5)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:54OCCCC3CC3CCC3CC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s15;s16;s17;s18;s18;s1s19;s1;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7133145 0.0628693 0.0601625 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= 265 265 265 265 266 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 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= 14201 LenP2D= 43394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.12D-03 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= 265 265 265 265 265 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -892.803841312733 -893.000440574552 -0.196599261818 -893.311684863098 -0.311244288546 -893.313236337227 -0.001551474130 -893.323507263207 -0.010270925979 -893.325092399587 -0.001585136381 -893.325160189071 -0.000067789484 -893.325172379769 -0.000012190698 -893.325299522079 -0.000127142310 -893.325299432458 0.000000089622 -893.325299822149 -0.000000389692 -893.325300064628 -0.000000242479 -893.325300100015 -0.000000035388 -893.325300101247 -0.000000001231 -893.325300101534 -0.000000000287 -893.325300101568 -0.000000000034 -893.325300102 16 8.897438278726e+02 -5.396361495687e+03 1.952754587019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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. 1.33865994e-01 -2.62961514e-01 -5.43652832e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012054900 0.011097661 0.027396220 -0.011107847 -0.001093387 0.000411195 0.001985793 0.000618231 -0.000099481 -0.002749917 0.002012949 0.001396128 -0.010544787 -0.013229728 0.007856426 0.000336092 -0.001734353 0.002532770 -0.005152528 0.019199647 -0.002588427 0.004525498 -0.000832544 -0.001053928 0.003351597 -0.000347227 0.001334892 -0.016558307 -0.006465935 -0.006475516 -0.004878785 -0.003980680 -0.007271347 0.035963770 0.000809237 0.005521193 -0.031501455 -0.012399248 -0.003607945 0.004639554 -0.000101328 -0.000555195 0.032228132 0.009504244 0.002067447 -0.028835702 -0.011991471 -0.002342813 0.027545394 0.014791359 0.002513396 -0.015443945 -0.011614480 -0.002807955 0.014637792 0.012799195 0.002169480 0.001685299 -0.002017232 -0.000300660 -0.015924609 -0.003043999 -0.011060471 0.010549800 0.002582110 0.006659369 -0.002015783 -0.005802170 0.004902066 -0.001027769 -0.002020705 -0.007033525 0.003039193 0.000628939 0.006450238 -0.006391949 0.003978267 0.000544355 0.004166263 0.007967155 -0.002309041 -0.003553932 0.003127910 -0.008066191 -0.000935234 0.000291727 -0.006401120 0.005591731 -0.004112360 0.000704780 -0.005539925 -0.000352485 0.003564441 -0.006214373 -0.003097735 0.002600548 0.006003170 -0.002692831 -0.000495156 0.001161685 0.005739754 0.001764714 0.000639339 -0.010228677 0.000781959 -0.005455623 0.007160398 -0.001802297 0.007333292 -0.005090234 0.001791487 0.006639507 0.005194182 0.002036768 -0.000731831 0.006417164 0.001356810 0.007421903 -0.000656458 -0.000269522 -0.005709627 -0.003355465 0.003250421 -0.005585860 -0.002051287 -0.004502554 -0.002371473 0.006979357 0.001753937 0.001770577 -0.009213109 -0.002139258 -0.000730617 0.007329058 0.001766999 -0.001837885 0.005502572 0.002482364 -0.004698926 -0.004734689 0.003099732 0.007544729 0.001300332 0.000334464 -0.004651912 -0.003171757 -0.004733502 0.006179870 0.006542817 -0.011129777 0.001463452 -0.012494073 -0.005501230 0.008446975 0.004513177 -0.008653156 0.007049423 -0.010146551 -0.003297601 0.000305674 0.001984755 0.005453069 0.035963770 0.008507736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.341761474924 -893.341778076632 -0.000016601709 -893.341778084376 -0.000000007743 -893.341778134799 -0.000000050423 -893.341778169085 -0.000000034286 -893.341778171761 -0.000000002675 -893.341778172304 -0.000000000543 -893.341778172372 -0.000000000068 -893.341778172336 0.000000000036 -893.341778172 9 8.884445243453e+02 -5.348649258785e+03 1.929680348097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769139. IVT= 264034 IEndB= 264034 NGot= 939524096 MDV= 120329378 LenX= 120329378 LenY= 120248281 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758456 -9.944640 -9.933159 -9.912713 -9.909225 -9.908828 -9.900372 -9.897837 -9.897225 -9.896361 -9.895389 -9.894360 -9.891974 -9.891119 -9.890909 -9.889605 -9.887585 -9.884965 -9.882301 -9.879329 -9.877337 -9.872665 -0.926677 -0.765155 -0.750686 -0.737288 -0.706004 -0.700739 -0.683689 -0.660606 -0.645751 -0.619513 -0.613440 -0.607532 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2.193108 1.993138 2.232205 2.117217 2.166119 2.387465 2.238355 2.644112 2.535069 1.910877 2.165563 2.387513 2.475978 2.015315 2.274431 1.977849 2.225332 2.084693 2.302183 2.480549 2.285500 1.933949 2.235890 2.701386 2.977339 2.863660 3.063152 2.724398 2.838994 3.006020 2.926183 3.024096 3.041035 2.885455 3.061256 3.011295 3.018376 2.601333 2.796347 2.826498 2.957063 2.875498 2.629523 2.861642 2.726472 2.666851 2.726773 2.654548 2.627650 2.719972 2.761602 2.658779 2.757636 2.837498 2.640593 2.748871 2.661673 2.692438 2.729519 2.702473 2.614810 2.896036 2.936829 2.714583 2.749182 2.718983 2.753899 2.688711 2.677451 2.859456 2.948201 2.888605 2.836057 3.091016 2.845442 2.786875 2.841916 2.897562 5.061868 57.410743 57.411599 57.410115 57.390700 57.405953 57.408001 57.403112 57.403618 57.391269 57.393472 57.392576 57.396879 57.395260 57.399257 57.382160 57.395150 57.397941 57.402220 57.393748 57.394238 57.393306 105.847668 8.884445243453D+02 PT8526.900S 2017-06-19T11:33:04.000+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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13231 0.85944 0.94291 0.88779 1.00587 1.33559 1.10424 0.19785 0.46586 0.31006 1.17436 0.81392 0.72164 0.54030 0.85892 0.85987 0.85537 0.00546 -0.03514 -0.03009 1.17427 0.81414 0.72302 0.63634 0.87562 0.87446 0.92163 0.14697 0.07427 0.21536 1.17423 0.81420 0.72232 0.61830 0.90664 0.88037 0.89934 0.19690 0.08887 0.16935 1.17434 0.81377 0.74396 0.46128 0.88371 0.90266 0.81908 -0.08313 -0.07204 0.11460 1.17423 0.81414 0.72528 0.62623 0.88698 0.90493 0.90098 0.10226 0.19278 0.18122 1.17441 0.81386 0.74761 0.42309 0.86346 0.89461 0.80678 0.02006 -0.01682 0.08212 1.17424 0.81421 0.72570 0.71260 0.92071 0.87681 0.91780 0.24254 0.16256 0.24415 1.17425 0.81421 0.72624 0.70058 0.92265 0.92661 0.86585 0.22695 0.26348 0.14726 1.17430 0.81378 0.74783 0.56237 0.93662 0.93585 0.77373 0.01059 0.15849 0.26625 1.17417 0.81424 0.72420 0.72817 0.91651 0.92166 0.90784 0.19383 0.24633 0.22072 1.17438 0.81379 0.75467 0.54396 0.93013 0.91994 0.77629 0.04179 0.11168 0.24118 1.17439 0.81388 0.75691 0.37108 0.93358 0.88989 0.76325 -0.04874 -0.22785 0.18096 1.17415 0.81426 0.72315 0.73126 0.93986 0.88545 0.92697 0.25839 0.17505 0.21625 1.17436 0.81389 0.75264 0.55144 0.92787 0.92199 0.78008 0.03950 0.15342 0.25744 1.17435 0.81391 0.75549 0.49774 0.92984 0.93580 0.76900 0.02918 0.10776 0.24172 1.17438 0.81390 0.75643 0.53562 0.92364 0.92686 0.77188 0.03265 0.14141 0.24426 1.17442 0.81394 0.76104 0.34136 0.92042 0.89792 0.76447 -0.06443 -0.21653 0.18176 1.17438 0.81398 0.75188 0.52912 0.90175 0.93023 0.77694 0.05257 0.15979 0.25607 1.17415 0.81426 0.72321 0.73012 0.93722 0.88800 0.92740 0.25421 0.17693 0.21297 1.17431 0.81411 0.74427 0.62581 0.90513 0.94935 0.78037 0.10906 0.19400 0.06464 1.17430 0.81433 0.75096 0.63951 0.72922 0.96247 0.97441 0.05551 0.18883 0.21844 0.51969 0.27531 0.51858 0.27854 0.51993 0.26378 0.51979 0.27120 0.51782 0.26499 0.51673 0.26311 0.51488 0.25938 0.51709 0.26894 0.51481 0.26200 0.51610 0.27017 0.51480 0.25862 0.51609 0.25538 0.52467 0.22734 0.51591 0.25562 0.51339 0.22701 0.51401 0.26026 0.52283 0.24396 0.51794 0.25037 0.51202 0.25281 0.51195 0.25477 0.52072 0.26124 0.52527 0.23429 0.52068 0.25643 0.51883 0.24821 0.51173 0.25248 0.51724 0.25705 0.51204 0.25634 0.52021 0.28330 0.52517 0.27756 0.51983 0.28049 0.52011 0.28214 0.51793 0.24471 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.241922 0.235384 -0.456078 -0.470511 0.241784 -0.509041 0.190820 -0.791325 -0.768081 -0.379816 -0.847655 -0.307806 0.392651 -0.844783 -0.372641 -0.254777 -0.321021 0.425611 -0.346711 -0.838458 -0.361053 -0.507962 0.205000 0.202875 0.216296 0.209009 0.217183 0.220157 0.225736 0.213964 0.223192 0.213725 0.226586 0.228532 0.247990 0.228467 0.259597 0.225725 0.233214 0.231688 0.235169 0.233280 0.218040 0.240438 0.222885 0.232959 0.235788 0.225717 0.231623 0.196490 0.197268 0.199684 0.197758 0.237358 0.00000 -9.90883 -9.90037 -9.89784 -9.89723 -9.89636 -9.89539 -9.89436 -9.89197 -9.89112 -9.89091 -9.88961 -9.88758 -9.88497 -9.88230 -9.87933 -9.87734 -9.87266 -0.92668 -0.76515 -0.75069 -0.73729 -0.70600 -0.70074 -0.68369 -0.66061 -0.64575 -0.61951 -0.61344 -0.60753 -0.60413 -0.59877 -0.57696 -0.54689 -0.52163 -0.50322 -0.48656 -0.47409 -0.46286 -0.44434 -0.43149 -0.42144 -0.41692 -0.41393 -0.40139 -0.39729 -0.39038 -0.38517 -0.37236 -0.37146 -0.36934 -0.36837 -0.36639 -0.36149 -0.35074 -0.34665 -0.34410 -0.34006 -0.33809 -0.33063 -0.32519 -0.31791 -0.31674 -0.31144 -0.30302 -0.30053 -0.29591 -0.29159 -0.28878 -0.28509 -0.27130 -0.26375 -0.26287 -0.25520 -0.24881 -0.22759 -0.20154 -0.19267 -0.15562 -0.08087 -0.02675 0.01322 0.04360 0.05564 0.05804 0.07710 0.08267 0.08440 0.09612 0.09754 0.10252 0.10896 0.11811 0.11958 0.12126 0.12580 0.13253 0.13390 0.13695 0.13848 0.14131 0.14627 0.15239 0.15570 0.15725 0.16010 0.16131 0.16378 0.16888 0.17474 0.17653 0.17824 0.17976 0.18459 0.18684 0.19350 0.19554 0.19651 0.20046 0.20576 0.20884 0.21501 0.22006 0.22565 0.22699 0.23571 0.23583 0.23935 0.24290 0.24698 0.25295 0.25738 0.26257 0.26374 0.26912 0.27650 0.28141 0.28861 0.28994 0.29945 0.30413 0.31193 0.31522 0.31823 0.32165 0.32707 0.33330 0.33651 0.34360 0.34973 0.35005 0.35355 0.35875 0.36228 0.36514 0.37156 0.37575 0.37943 0.38194 0.39293 0.39924 0.40780 0.40938 0.41363 0.41627 0.41928 0.42546 0.43489 0.44091 0.44372 0.45346 0.46365 0.47606 0.48041 0.48196 0.49086 0.49399 0.50204 0.51168 0.52412 0.52901 0.53413 0.54395 0.54534 0.55973 0.56310 0.57640 0.59705 0.60915 0.61731 0.62404 0.63112 0.63460 0.65679 0.66811 0.70838 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0.03364 0.03677 0.00859 0.01004 -0.00483 -0.00191 0.00193 0.01085 -0.00504 -0.00546 -0.02289 0.02218 0.01898 -0.00873 -0.00212 0.00702 0.05300 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.13242 0.85935 0.94821 0.91092 0.97730 1.20538 1.21819 0.20488 0.41100 0.40795 1.17440 0.81392 0.72142 0.54956 0.85400 0.85372 0.85075 0.01958 -0.02517 -0.01795 1.17431 0.81416 0.72190 0.65061 0.87115 0.86775 0.91541 0.14704 0.08046 0.19680 1.17428 0.81422 0.72155 0.63379 0.90287 0.86911 0.89075 0.19635 0.09133 0.15825 1.17440 0.81382 0.74330 0.47885 0.87551 0.89147 0.80848 -0.08066 -0.10652 0.14147 1.17428 0.81416 0.72340 0.64949 0.88042 0.89824 0.89188 0.10208 0.18994 0.17931 1.17445 0.81390 0.74774 0.45245 0.85980 0.88653 0.79578 -0.00438 -0.02134 0.09653 1.17428 0.81423 0.72476 0.71872 0.91499 0.87392 0.90814 0.23365 0.17021 0.23265 1.17428 0.81423 0.72484 0.70941 0.91808 0.91685 0.86242 0.23003 0.25485 0.14646 1.17437 0.81383 0.74595 0.59252 0.91996 0.92810 0.75963 -0.00343 0.14796 0.27986 1.17420 0.81426 0.72177 0.74769 0.91203 0.91619 0.89897 0.19773 0.24548 0.21388 1.17440 0.81386 0.75185 0.57207 0.92063 0.91716 0.76824 0.03858 0.12724 0.24850 1.17443 0.81394 0.75640 0.39284 0.92277 0.88230 0.75848 -0.05515 -0.22751 0.18906 1.17418 0.81427 0.72129 0.74271 0.93435 0.87900 0.92035 0.25796 0.17407 0.21732 1.17440 0.81394 0.75221 0.56348 0.91922 0.91307 0.77264 0.03465 0.14833 0.26216 1.17439 0.81396 0.75368 0.51875 0.92135 0.92308 0.76712 0.02398 0.09769 0.24878 1.17442 0.81395 0.75499 0.55942 0.91510 0.91655 0.76557 0.03274 0.14039 0.24902 1.17444 0.81400 0.75751 0.36914 0.91486 0.88845 0.76605 -0.06412 -0.23097 0.19074 1.17442 0.81402 0.75290 0.54518 0.89203 0.92742 0.76670 0.04559 0.17141 0.25679 1.17419 0.81428 0.72135 0.74385 0.93021 0.88012 0.92150 0.25242 0.17431 0.21959 1.17440 0.81415 0.74229 0.64743 0.88514 0.85540 0.85237 0.09562 0.13500 0.12825 1.17437 0.81435 0.74824 0.65730 0.71294 0.95886 0.95779 0.05863 0.20934 0.20754 0.51516 0.28573 0.51399 0.28823 0.51437 0.27962 0.51483 0.28138 0.51224 0.27317 0.51034 0.27533 0.51077 0.26408 0.51355 0.28010 0.51106 0.27172 0.51185 0.27998 0.51154 0.25666 0.51235 0.26490 0.51929 0.25838 0.51049 0.26871 0.50966 0.23079 0.50794 0.27152 0.51782 0.24902 0.51423 0.25979 0.50763 0.26343 0.50752 0.25972 0.51556 0.27271 0.51917 0.25332 0.51529 0.26525 0.51139 0.24683 0.50818 0.25951 0.51301 0.26834 0.50744 0.25982 0.50935 0.29209 0.51448 0.28520 0.51216 0.28909 0.51263 0.28849 0.51387 0.25084 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275607 0.205763 -0.439592 -0.452489 0.259864 -0.503219 0.198532 -0.765527 -0.751441 -0.358743 -0.842208 -0.332529 0.392436 -0.835493 -0.354101 -0.242783 -0.322140 0.419888 -0.346459 -0.831815 -0.330048 -0.499364 0.199114 0.197776 0.206007 0.203790 0.214598 0.214328 0.225159 0.206344 0.217221 0.208163 0.231808 0.222750 0.222322 0.220798 0.259547 0.220535 0.233164 0.225973 0.228936 0.232760 0.211731 0.227513 0.219463 0.241784 0.232310 0.218649 0.232738 0.198562 0.200320 0.198750 0.198876 0.235288 0.00000 1.92473737e-01 -4.25504308e-01 -4.80800831e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4892 -1.0815 -1.2221 1.7037 -106.7749 -130.1533 -142.2528 -9.1387 -7.4354 -0.0014 19.6188 -3.7596 -15.8592 -9.1387 -7.4354 -0.0014 275.1697 3.4340 -8.4881 -5.0218 -27.2673 -42.3317 -12.4813 1.4087 -4.2974 0.0828 -17483.7835 -1709.5575 -684.4295 -142.4042 -173.2675 -36.5600 2.2786 29.5778 8.7773 -3803.7185 -3746.2809 -394.0465 -58.5096 12.0788 -7.8944 0 -893.3417782 4.666E-9 1.636E-5 14.5860855,-2.7951889,-11.7908966,-6.794382,-5.5280206,-0.0010321 C01 [X(C21H32O1)] 0.1924737 -0.4255043 -0.4808008 @ -0.000001411 -0.000074598 -0.000070080 0.000003016 -0.000003336 0.000008265 -0.000007806 0.000004533 -0.000003401 -0.000008245 0.000011863 0.000001170 -0.000017296 0.000007150 -0.000002702 0.000006140 -0.000000036 0.000008273 0.000007566 0.000006516 -0.000005911 0.000002094 0.000003330 0.000001094 -0.000000465 -0.000004711 0.000002321 0.000002504 -0.000004117 -0.000005587 -0.000006881 -0.000011599 -0.000014500 0.000026172 0.000001222 0.000004433 -0.000040293 -0.000003784 -0.000011582 0.000014971 -0.000002225 0.000002882 0.000040306 0.000003693 0.000004199 -0.000028875 -0.000008521 -0.000005937 0.000026119 0.000010334 -0.000002595 -0.000008748 -0.000005024 0.000007239 0.000008724 -0.000011404 0.000005322 0.000002079 -0.000011862 -0.000004602 0.000023723 0.000090718 0.000105956 -0.000038413 0.000014456 0.000022599 0.000000037 0.000001813 -0.000000662 0.000003786 0.000003025 -0.000001497 0.000008497 -0.000000749 -0.000003613 0.000004155 0.000000868 0.000002120 -0.000001527 0.000005667 -0.000007268 -0.000002150 -0.000000073 -0.000002294 -0.000000462 0.000002249 -0.000000415 -0.000003278 0.000001801 0.000002514 -0.000002578 0.000003743 0.000001012 -0.000001197 0.000003599 0.000000274 -0.000000707 0.000003697 -0.000002416 -0.000001694 0.000003268 -0.000000445 0.000000031 0.000000805 -0.000002055 0.000001538 0.000000792 0.000007073 0.000005538 0.000000623 0.000008312 0.000007904 0.000007504 0.000000512 -0.000007019 0.000002983 -0.000001544 -0.000002840 0.000005506 0.000000075 -0.000005480 -0.000002540 0.000001341 -0.000006397 0.000000834 0.000002924 -0.000005207 -0.000001901 0.000001749 0.000003562 -0.000001925 0.000004320 -0.000003485 -0.000002667 0.000000793 0.000000443 0.000000058 -0.000003666 -0.000006769 0.000002893 0.000002374 -0.000008885 -0.000001606 -0.000005467 -0.000001861 -0.000010285 0.000002191 0.000002348 -0.000006815 -0.000023897 0.000008531 -0.000009744 -0.000012989 0.000006723 -0.000009962 -0.000008653 0.000003670 -0.000010411 -0.000003293 -0.000000205 -0.000005646 -0.000004268 268.22409999999985 AuxInfo=1/0/N:14,20,11,8,9,22,16,4,15,17,6,12,10,19,3,21,13,18,7,5,2,1/E:(4,5)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:54OCCCC3CC3CCC3CC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s15;s16;s17;s18;s18;s1s19;s1;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000092284 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:14,20,11,8,9,22,16,4,15,17,6,12,10,19,3,21,13,18,7,5,2,1/E:(4,5)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:54OCCCC3CC3CCC3CC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s15;s16;s17;s18;s18;s1s19;s1;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8931.inp" -scrdir="/scratch/" chk=000092284-Freq.chk nprocshared=4 mem=3GB #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 000092284 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000105 0.000016 0.012045 0.003254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584342e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1637.1825854256 284 656 284 83 83 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 C21H32O 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 0 268.22409999999985 AuxInfo=1/0/N:14,20,11,8,9,22,16,4,15,17,6,12,10,19,3,21,13,18,7,5,2,1/E:(4,5)/CRV:7.3,9.3,10.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3/rA:54OCCCC3CC3CCC3CC3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s4;s5s6;s2;s2;s5;s7;s10;s12;s13;s13;s15;s16;s17;s18;s18;s1s19;s1;s3;s3;s4;s4;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s16;s17;s19;s20;s20;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7133144 0.0628693 0.0601625 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= 14201 LenP2D= 43394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.12D-03 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= 265 265 265 265 265 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -892.858896542564 -893.041259442376 -0.182362899812 -893.328340711934 -0.287081269558 -893.328598615242 -0.000257903308 -893.339123985372 -0.010525370130 -893.341361164735 -0.002237179363 -893.341577923340 -0.000216758605 -893.341596392193 -0.000018468853 -893.341776078837 -0.000179686644 -893.341782010573 -0.000005931736 -893.341778731507 0.000003279066 -893.341782587466 -0.000003855958 -893.341782698711 -0.000000111246 -893.341782702657 -0.000000003945 -893.341782703298 -0.000000000641 -893.341782703355 -0.000000000057 -893.341782703384 -0.000000000029 -893.341782703 17 8.884445086819e+02 -5.348649191650e+03 1.929680314839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264514 IEndB= 264514 NGot= 402653184 MDV= 402486251 LenX= 402486251 LenY= 402405154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.41D+03 5.65D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 9.08D+02 3.79D+00. 162 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 2.55D+00 1.07D-01. 162 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 3.91D-04 1.22D-03. 66 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.93D-08 8.53D-06. 3 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.14D-12 7.29D-08. 1 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 6.32D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 718 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 632.354 9.522 228.576 -9.905 0.704 158.772 1275.763 94.666 422.748 -58.023 -2.879 263.018 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7368.400S 2017-06-20T04:07:31.000+02:00 -18.75846 -9.94464 -9.93316 -9.91271 -9.90922 -9.90883 -9.90037 -9.89784 -9.89723 -9.89636 -9.89539 -9.89436 -9.89197 -9.89112 -9.89091 -9.88961 -9.88758 -9.88497 -9.88230 -9.87933 -9.87734 -9.87266 -0.92668 -0.76515 -0.75069 -0.73729 -0.70600 -0.70074 -0.68369 -0.66061 -0.64575 -0.61951 -0.61344 -0.60753 -0.60413 -0.59877 -0.57696 -0.54689 -0.52163 -0.50322 -0.48656 -0.47409 -0.46286 -0.44434 -0.43149 -0.42144 -0.41692 -0.41393 -0.40139 -0.39729 -0.39038 -0.38517 -0.37236 -0.37146 -0.36934 -0.36837 -0.36639 -0.36150 -0.35074 -0.34665 -0.34410 -0.34006 -0.33809 -0.33063 -0.32519 -0.31791 -0.31674 -0.31144 -0.30302 -0.30053 -0.29591 -0.29159 -0.28878 -0.28509 -0.27130 -0.26375 -0.26287 -0.25520 -0.24881 -0.22759 -0.20154 -0.19267 -0.15562 -0.08087 -0.02675 0.01322 0.04360 0.05564 0.05804 0.07710 0.08267 0.08439 0.09612 0.09754 0.10252 0.10896 0.11811 0.11958 0.12126 0.12580 0.13253 0.13390 0.13695 0.13848 0.14131 0.14627 0.15239 0.15570 0.15725 0.16010 0.16131 0.16378 0.16888 0.17474 0.17653 0.17824 0.17976 0.18459 0.18684 0.19350 0.19554 0.19651 0.20046 0.20576 0.20884 0.21501 0.22006 0.22565 0.22699 0.23571 0.23583 0.23935 0.24290 0.24698 0.25295 0.25738 0.26257 0.26374 0.26912 0.27650 0.28141 0.28861 0.28994 0.29945 0.30413 0.31193 0.31523 0.31823 0.32165 0.32707 0.33330 0.33651 0.34360 0.34973 0.35005 0.35355 0.35875 0.36228 0.36514 0.37157 0.37575 0.37943 0.38194 0.39293 0.39924 0.40780 0.40938 0.41363 0.41627 0.41928 0.42545 0.43489 0.44091 0.44371 0.45346 0.46365 0.47606 0.48041 0.48196 0.49085 0.49399 0.50204 0.51168 0.52412 0.52901 0.53413 0.54395 0.54534 0.55973 0.56310 0.57639 0.59705 0.60915 0.61731 0.62404 0.63112 0.63460 0.65679 0.66811 0.70838 0.71637 0.72088 0.74916 0.75270 0.79723 0.81990 0.82987 0.85488 0.87418 0.88592 0.90714 0.91386 0.92004 0.93196 0.93309 0.94561 0.95273 0.96065 0.96848 0.98294 0.99570 1.00386 1.00941 1.01321 1.03982 1.05234 1.05689 1.06642 1.07075 1.07975 1.08601 1.09276 1.09865 1.11144 1.11325 1.12206 1.13141 1.14322 1.14767 1.16334 1.16613 1.17728 1.19820 1.20747 1.21199 1.22300 1.24666 1.25193 1.28097 1.28837 1.30585 1.30788 1.34172 1.35699 1.37883 1.39747 1.41750 1.42851 1.44727 1.47529 1.48691 1.71197 22.35695 22.44636 22.48762 22.51147 22.54331 22.57955 22.58873 22.59572 22.63066 22.63599 22.64267 22.64580 22.65690 22.66953 22.69503 22.71648 22.72358 22.77531 22.78996 22.79947 22.81240 41.52299 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 C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.275608 0.205762 -0.439582 -0.452493 0.259871 -0.503208 0.198517 -0.765532 -0.751434 -0.358773 -0.842212 -0.332515 0.392428 -0.835497 -0.354090 -0.242788 -0.322139 0.419894 -0.346456 -0.831818 -0.330046 -0.499361 0.199113 0.197777 0.206010 0.203789 0.214599 0.214329 0.225158 0.206344 0.217222 0.208162 0.231807 0.222751 0.222327 0.220801 0.259547 0.220537 0.233162 0.225974 0.228935 0.232761 0.211728 0.227514 0.219462 0.241782 0.232310 0.218649 0.232738 0.198561 0.200320 0.198750 0.198876 0.235288 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 C C C C C C C C C C C C C C C C C C C C C -0.275608 0.205762 -0.042692 -0.042694 0.259871 -0.074280 0.198517 -0.116808 -0.088715 -0.136446 -0.141326 -0.099353 0.392428 -0.147826 -0.142362 -0.015274 -0.102677 0.419894 -0.104674 -0.148122 0.068835 0.133552 0.00000 -1.91681423e-01 4.27930318e-01 -4.79011503e-01 6.32354030e+02 9.52183100e+00 2.28575996e+02 -9.90484729e+00 7.03750571e-01 1.58771611e+02 -9.1295 -0.0011 0.0009 0.0015 2.3559 4.5281 16.6572 24.2747 28.7849 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 16.0210 24.1126 28.7514 32.3039 46.4229 52.0552 68.6895 87.3890 97.1679 117.9939 130.2119 146.6814 154.6429 159.2192 168.0833 196.6746 210.7532 222.3777 227.4312 242.9432 248.9178 254.8881 263.3039 279.2380 285.7857 306.3631 325.0935 340.0686 354.0908 363.3596 370.8556 380.8889 391.9671 417.9563 464.3743 469.5980 487.3419 513.5554 517.7356 526.5302 566.1975 594.3025 607.3981 652.4240 716.7297 788.6440 795.0405 826.9746 845.2835 849.0202 863.6601 876.7379 880.9156 892.7884 898.5576 904.3633 923.9131 938.5971 961.3965 974.7616 981.1050 984.4195 988.4765 1005.2845 1009.8371 1025.0054 1033.5853 1037.5525 1040.5619 1046.2772 1048.2839 1081.9396 1102.1887 1114.5733 1122.2246 1138.0477 1151.5895 1170.5580 1183.6045 1191.5616 1196.3035 1199.8739 1210.7696 1216.6325 1244.2605 1262.2454 1271.5381 1280.7868 1301.1901 1315.8701 1328.2572 1336.9702 1339.0977 1341.7106 1354.8186 1372.0998 1377.2322 1386.2976 1390.1486 1393.3572 1398.9413 1402.6672 1435.2669 1448.7252 1456.5947 1456.6503 1460.5419 1463.8725 1466.1565 1469.7660 1470.9785 1472.9695 1473.3804 1474.5993 1474.7795 1476.8113 1479.5937 1483.7455 1487.7859 1572.5987 1583.1871 1620.5491 1627.8982 1645.2080 2874.4363 2919.5546 2933.2657 2948.7182 2952.6639 2962.4853 2968.6330 2973.1739 2974.9428 2976.9400 2977.5774 2990.4571 2992.3257 3018.3263 3023.5374 3043.4032 3044.7570 3052.0349 3061.5481 3065.6509 3070.4948 3073.1970 3076.4293 3079.8555 3087.6376 3095.4409 3099.2767 3102.3009 3103.0432 3111.1811 3111.5534 3118.7201 3.8586 3.1117 3.5190 2.8286 3.0693 2.8958 3.0206 3.7156 3.2681 3.2011 2.4098 1.2807 1.1877 2.3498 2.0471 2.2139 1.8310 1.3392 1.1769 2.4966 1.6843 1.2584 1.7883 2.3196 2.1776 2.5237 2.6997 2.7910 2.6265 2.2488 2.6186 3.3887 2.6751 2.7929 3.3882 3.1364 2.8515 2.6339 3.2593 2.6248 2.5142 3.3245 3.1926 3.9197 2.9242 2.2753 1.5006 2.9671 1.6154 1.8103 2.8040 1.9447 2.2518 3.2192 1.8408 1.8743 1.5208 1.9812 1.1298 1.2656 1.3903 1.5501 1.5997 1.3394 1.6116 1.8035 1.7710 1.4950 1.5160 1.6125 6.6379 1.5896 2.9350 1.2988 1.5616 2.7414 1.4561 2.1435 1.1884 2.2305 2.1862 2.2730 2.0926 1.3411 1.6765 1.6463 1.3248 1.6798 1.4996 1.5886 1.7374 1.4311 1.6023 1.6375 2.0250 1.1908 1.5848 1.3311 1.2039 1.2136 1.3505 1.5371 1.1432 1.0989 1.0724 1.0520 1.0713 1.0547 1.0766 1.0799 1.0497 1.0641 1.0530 1.0919 1.0840 1.0823 1.0638 1.0580 1.0603 5.4147 4.4291 5.8898 5.3114 6.2996 1.0640 1.0355 1.0630 1.0918 1.0402 1.0588 1.0356 1.0369 1.0394 1.0805 1.0383 1.1024 1.0757 1.0956 1.0984 1.1031 1.0969 1.0973 1.0992 1.0983 1.0886 1.0999 1.0992 1.0900 1.0959 1.0966 1.0902 1.0949 1.0965 1.0857 1.0888 1.0875 0.0006 0.0011 0.0017 0.0017 0.0039 0.0046 0.0084 0.0167 0.0182 0.0263 0.0241 0.0162 0.0167 0.0351 0.0341 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