Gaussian 09 GINC-KIMIK2019 CBGUSER 000241066 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 336.25499999999977 0 1 AuxInfo=1/0/N:26,27,24,25,19,11,12,22,23,15,16,4,5,20,21,17,18,6,7,8,9,13,14,10,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s1s6s7;s6;s7;s2s8;s3s9;s8;s9;s13;s14;s11s12;s15;s16;s17s20;s18s21;s17;s18;s20;s21;s4;s4;s5;s5;s11;s12;s15;s16;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13816.inp" -scrdir="/scratch/" chk=000241066.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000241066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 10 51 13 52 14 53 6 8 28 29 7 9 30 31 10 11 10 12 13 15 14 16 19 32 19 33 17 18 20 34 21 35 22 24 23 25 36 22 26 23 27 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.3745 1.0073 1.3912 0.9971 1.385 0.9951 1.5032 1.5043 1.1157 1.1119 1.5025 1.5033 1.1148 1.1135 1.409 1.4024 1.4148 1.3965 1.4097 1.3964 1.4109 1.3961 1.3951 1.0887 1.4 1.0911 1.4054 1.4067 1.4058 1.0894 1.4051 1.0933 1.4014 1.4931 1.4018 1.4941 1.0872 1.401 1.4945 1.4004 1.4954 1.0884 1.0877 1.1007 1.1004 1.1011 1.101 1.0999 1.0997 1.0992 1.1003 1.0974 1.0967 1.0996 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 14 6 6 6 8 8 28 7 7 7 9 9 30 4 4 10 5 5 10 4 4 13 5 5 14 1 1 6 6 6 19 7 7 19 2 2 8 3 3 9 8 8 20 9 9 21 13 13 22 14 14 23 11 11 12 15 15 22 16 16 23 17 17 20 18 18 21 17 17 17 39 39 40 18 18 18 42 42 43 20 20 20 45 45 46 21 21 21 48 48 49 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 51 52 53 8 28 29 28 29 29 9 30 31 30 31 31 10 11 11 10 12 12 13 15 15 14 16 16 6 7 7 19 32 32 19 33 33 8 17 17 9 18 18 20 34 34 21 35 35 22 24 24 23 25 25 12 36 36 22 26 26 23 27 27 20 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 112.0585 110.5881 110.5583 111.7707 110.1033 110.4005 110.3731 109.62 104.3203 110.9742 109.9357 110.2276 109.5704 110.3287 105.6695 121.4329 120.4596 118.1049 120.576 121.1354 118.288 120.6205 121.449 117.9303 120.8883 120.8978 118.2139 123.115 115.0371 121.8422 120.7915 119.512 119.696 120.6343 119.2867 120.0784 115.3084 122.2541 122.4372 115.6145 122.4079 121.9775 120.9037 119.3053 119.787 120.9064 118.7112 120.3801 118.0901 121.1185 120.7912 118.3175 121.0942 120.5882 120.3352 119.9775 119.6871 119.9188 119.5068 120.5738 119.8429 119.5246 120.6323 120.719 119.303 119.9777 120.7405 119.2654 119.994 111.1631 111.161 112.7201 107.2106 107.145 107.1596 112.5425 111.0689 111.161 107.2209 107.2397 107.3488 111.4267 110.9842 112.8521 107.2149 107.0495 107.0153 112.8039 110.9538 111.1961 107.1833 107.1962 107.2314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 52 52 53 53 8 8 28 28 29 29 6 6 28 28 29 29 9 9 30 30 31 31 7 7 30 30 31 31 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 4 4 15 15 4 4 13 13 5 5 16 16 5 5 14 14 6 6 32 32 7 7 33 33 2 2 8 8 3 3 9 9 8 8 34 34 9 9 35 35 13 13 24 24 13 13 13 22 22 22 14 14 25 25 14 14 14 23 23 23 15 15 26 26 15 15 15 22 22 22 16 16 27 27 16 16 16 23 23 23 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 10 10 13 13 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 23 23 23 23 27 27 27 27 27 27 6 7 8 17 9 18 10 11 10 11 10 11 13 15 13 15 13 15 10 12 10 12 10 12 14 16 14 16 14 16 1 7 1 7 19 32 19 32 1 6 1 6 19 33 19 33 2 17 2 17 20 34 20 34 3 18 3 18 21 35 21 35 12 36 12 36 11 36 11 36 22 24 22 24 23 25 23 25 22 26 22 26 23 27 23 27 20 37 20 37 39 40 41 39 40 41 21 38 21 38 42 43 44 42 43 44 17 37 17 37 45 46 47 45 46 47 18 38 18 38 48 49 50 48 49 50 10.0868 -170.7641 -176.7963 3.3695 -178.6046 1.2592 -83.3919 97.2043 39.6579 -139.7458 154.3119 -25.0919 106.6243 -73.5086 -16.2721 163.595 -130.6336 49.2335 -94.8377 84.8856 26.5375 -153.7392 142.6308 -37.6459 -108.1639 71.8416 130.2467 -49.7478 14.309 -165.6855 -0.07 -179.1624 179.3474 0.255 178.9062 -0.828 -0.517 179.7487 0.8833 -179.9557 -178.8477 0.3133 179.6385 -0.6285 -0.632 179.101 -0.2975 179.5363 179.8309 -0.3353 -179.6439 1.081 0.2266 -179.0485 0.3074 -179.5571 -179.698 0.4376 179.7064 -0.8411 -0.2882 179.1642 0.2094 -179.6159 179.9431 0.1178 0.3833 -179.7909 -179.3475 0.4783 179.9956 -0.1868 0.1732 179.9908 179.8658 -0.0209 -0.2789 179.8343 0.0347 -179.7083 179.3063 -0.4367 -0.0091 179.8616 -179.4524 0.4183 0.1013 179.901 -179.717 0.0828 -121.1758 119.4783 -0.8574 58.6369 -60.709 178.9553 -0.0326 -179.911 179.8547 -0.0236 -1.0981 119.1285 -121.4138 179.0177 -60.7557 58.702 -0.2041 179.9975 179.5362 -0.2623 -55.8303 63.578 -176.3063 124.4284 -116.1633 3.9524 0.1745 -179.9481 -179.6948 0.1826 177.8599 -61.8633 57.3938 -2.2704 118.0064 -122.7366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18526 LenP2D= 56187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.62D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00197 0.00296 0.00342 0.00823 0.00832 0.00870 0.00999 0.01274 0.01485 0.01509 0.01540 0.01545 0.01557 0.01580 0.01594 0.01624 0.01843 0.01929 0.01969 0.02031 0.02035 0.02048 0.02055 0.02058 0.02065 0.02078 0.02081 0.02086 0.02088 0.02097 0.02112 0.02125 0.02139 0.02275 0.02337 0.02766 0.05752 0.06182 0.06409 0.06613 0.06989 0.07035 0.07158 0.07166 0.07215 0.07231 0.07283 0.07320 0.07617 0.09975 0.10341 0.13296 0.14171 0.15546 0.15787 0.15862 0.15906 0.15978 0.15981 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16014 0.16026 0.16060 0.16089 0.16129 0.16168 0.16684 0.18898 0.19491 0.21992 0.22106 0.23368 0.23479 0.23529 0.23542 0.23615 0.24200 0.24512 0.24776 0.24968 0.25003 0.25012 0.25025 0.25293 0.25898 0.26345 0.27955 0.29649 0.31108 0.31852 0.32072 0.32103 0.32134 0.32317 0.32339 0.32403 0.32710 0.32923 0.33084 0.33132 0.33559 0.33600 0.33649 0.33661 0.33698 0.33719 0.33757 0.33782 0.33826 0.33886 0.33992 0.34062 0.34481 0.34798 0.34838 0.34927 0.34974 0.35067 0.35110 0.35172 0.39267 0.41338 0.41459 0.41836 0.42036 0.42860 0.43672 0.44197 0.44481 0.44848 0.44921 0.45134 0.45664 0.45828 0.45854 0.45990 0.46155 0.46961 0.47303 0.47966 0.48277 0.48549 0.49421 0.56737 1.10750 RFO step: Lambda=-5.02194896D-08. 1 2 3 0.00246952 0.00000163 0.00000000 0.00000094 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.08361 2.09925 2.10030 2.06284 2.10710 2.11323 2.06172 2.10743 2.11404 2.12746 2.07198 2.08375 2.12734 2.07118 2.08467 1.93098 1.96182 1.95740 1.86072 1.86343 1.88413 1.96178 1.95909 1.92970 1.88053 1.86229 1.86512 1.94558 1.94132 1.94647 1.86850 1.88077 1.87757 1.94631 1.94328 1.94498 1.87863 1.87987 1.86708 0.27623 -2.88872 3.09806 -0.04539 -3.09253 0.04761 -1.43399 1.72437 0.72965 -2.39518 2.75491 -0.36992 1.67343 -1.46145 -0.49860 2.64970 -2.51697 0.63134 -1.61140 1.52174 0.49406 -2.65598 2.55842 -0.59163 -1.65459 1.47561 2.52267 -0.63031 0.45759 -2.69539 -0.00007 -3.11722 3.12499 0.00784 3.12480 -0.00375 -0.00062 -3.12917 0.00536 3.12395 -3.12796 -0.00938 -3.12955 0.00068 0.00373 3.13396 -0.00501 3.13848 3.13013 -0.00957 3.13813 -0.00009 0.00298 -3.13525 -0.00529 3.13777 -3.13584 0.00721 -3.13329 -0.00743 -0.00276 3.12310 -0.00486 -3.13826 3.12353 -0.00987 0.00327 3.13666 -3.12667 0.00672 -3.13270 0.00319 0.00691 -3.14038 3.13764 -0.00186 -0.00548 3.13820 0.00579 -3.13016 -3.13920 0.00803 -0.00319 3.13562 -3.12867 0.01015 0.00253 3.14061 -3.13332 0.00477 3.12743 1.04950 -1.07730 -0.02010 -2.09804 2.05835 -0.00082 -3.14038 3.13866 -0.00090 -1.04814 1.07516 -3.12718 2.09561 -2.06427 0.01657 -0.00864 3.13648 3.12730 -0.01077 -0.92999 1.15401 -3.03308 2.21740 -1.98178 0.11432 0.00503 -3.13861 -3.13377 0.00578 3.09626 -1.08826 0.99485 -0.04820 2.05047 -2.14961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.009961 0.002470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.716448e-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 R55 1 1 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 10 51 13 52 14 53 6 8 28 29 7 9 30 31 10 11 10 12 13 15 14 16 19 32 19 33 17 18 20 34 21 35 22 24 23 25 36 22 26 23 27 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.4019 1.0071 1.4287 0.9872 1.419 0.9889 1.5323 1.5303 1.1061 1.1047 1.5278 1.5279 1.1034 1.1033 1.4266 1.4163 1.4244 1.4138 1.4145 1.4135 1.4183 1.4134 1.4111 1.0977 1.4126 1.0958 1.4163 1.4202 1.4169 1.0975 1.4173 1.0966 1.4155 1.5194 1.4159 1.52 1.0953 1.4162 1.5194 1.4154 1.5203 1.097 1.0977 1.1023 1.1096 1.1091 1.11 1.1094 1.1026 1.1059 1.1066 1.1035 1.1042 1.1068 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 13 14 6 6 6 8 8 28 7 7 7 9 9 30 4 4 10 5 5 10 4 4 13 5 5 14 1 1 6 6 6 19 7 7 19 2 2 8 3 3 9 8 8 20 9 9 21 13 13 22 14 14 23 11 11 12 15 15 22 16 16 23 17 17 20 18 18 21 17 17 17 39 39 40 18 18 18 42 42 43 20 20 20 45 45 46 21 21 21 48 48 49 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 51 52 53 8 28 29 28 29 29 9 30 31 30 31 31 10 11 11 10 12 12 13 15 15 14 16 16 6 7 7 19 32 32 19 33 33 8 17 17 9 18 18 20 34 34 21 35 35 22 24 24 23 25 25 12 36 36 22 26 26 23 27 27 20 37 37 21 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.9548 111.4938 110.2138 114.6236 110.2905 107.6871 109.3876 107.8384 106.673 112.7957 108.7339 108.8611 108.691 108.98 108.7032 121.8945 119.7539 118.3448 120.4379 120.8698 118.6906 121.4615 121.2766 117.2609 120.9117 121.1261 117.9592 122.4859 116.3698 121.1304 121.3341 118.7311 119.9306 121.1143 118.1663 120.7161 116.1934 120.8245 122.982 116.8305 121.2658 121.9037 122.211 118.3847 119.404 122.082 117.7071 120.2047 117.4582 120.8517 121.6893 118.0387 120.5725 121.3887 119.3835 120.2775 120.3373 118.1915 120.7278 121.0799 118.1295 120.7435 121.1268 121.8932 118.7151 119.3914 121.8853 118.6704 119.4442 110.6355 112.4023 112.1504 106.6167 106.7606 107.9572 112.3957 112.2456 110.5708 107.755 106.6961 106.8618 111.4725 111.231 111.5236 107.0574 107.7595 107.5781 111.5169 111.3394 111.4398 107.6363 107.7091 106.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 52 52 53 53 8 8 28 28 29 29 6 6 28 28 29 29 9 9 30 30 31 31 7 7 30 30 31 31 4 4 11 11 4 4 10 10 5 5 12 12 5 5 10 10 4 4 15 15 4 4 13 13 5 5 16 16 5 5 14 14 6 6 32 32 7 7 33 33 2 2 8 8 3 3 9 9 8 8 34 34 9 9 35 35 13 13 24 24 13 13 13 22 22 22 14 14 25 25 14 14 14 23 23 23 15 15 26 26 15 15 15 22 22 22 16 16 27 27 16 16 16 23 23 1 1 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 10 10 13 13 14 14 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 25 25 25 25 25 25 22 22 22 22 26 26 26 26 26 26 23 23 23 23 27 27 27 27 27 6 7 8 17 9 18 10 11 10 11 10 11 13 15 13 15 13 15 10 12 10 12 10 12 14 16 14 16 14 16 1 7 1 7 19 32 19 32 1 6 1 6 19 33 19 33 2 17 2 17 20 34 20 34 3 18 3 18 21 35 21 35 12 36 12 36 11 36 11 36 22 24 22 24 23 25 23 25 22 26 22 26 23 27 23 27 20 37 20 37 39 40 41 39 40 41 21 38 21 38 42 43 44 42 43 44 17 37 17 37 45 46 47 45 46 47 18 38 18 38 48 49 50 48 49 15.9395 -165.4055 177.6534 -2.4285 -177.2263 2.6819 -82.2442 98.7212 41.7272 -137.3073 157.7653 -21.2692 95.82 -83.795 -28.6306 151.7544 -144.2737 36.1113 -92.3546 87.1655 28.2823 -152.1976 146.5554 -33.9245 -94.8124 84.5396 144.5263 -36.1217 26.21 -154.438 -0.0012 -178.5935 179.0464 0.4541 179.0259 -0.2237 -0.0427 -179.2923 0.3177 178.9923 -179.2128 -0.5381 -179.3162 0.0318 0.2122 179.5602 -0.2634 179.8204 179.3664 -0.5498 179.7961 -0.0113 0.1655 -179.6418 -0.2957 179.7967 -179.6677 0.4247 -179.5315 -0.4356 -0.1609 178.9349 -0.2741 -179.8016 178.9666 -0.5609 0.1874 179.7146 -179.144 0.3832 -179.5052 0.1733 0.4072 -179.9143 179.7715 -0.1068 -0.325 179.7967 0.3335 -179.3463 -179.8611 0.4591 -0.1888 179.6496 -179.2625 0.5758 0.1295 179.939 -179.5461 0.2635 179.1886 60.1269 -61.7335 -1.1467 -120.2084 117.9311 -0.0453 -179.93 179.832 -0.0527 -59.9901 61.6713 -179.104 120.1357 -118.2029 1.0218 -0.4859 179.7057 179.1927 -0.6156 -53.3295 66.0753 -173.8254 127.0 -113.5952 6.5041 0.2946 -179.8215 -179.543 0.3408 177.3749 -62.3823 56.9706 -2.7916 117.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,19,11,12,22,23,15,16,4,5,20,21,17,18,6,7,8,9,13,14,10,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s1s6s7;s6;s7;s2s8;s3s9;s8;s9;s13;s14;s11s12;s15;s16;s17s20;s18s21;s17;s18;s20;s21;s4;s4;s5;s5;s11;s12;s15;s16;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4020706 0.0858090 0.0779372 -9.93897 -9.91710 -9.91243 -9.91030 -9.90582 -9.89946 -9.89863 -9.89570 -9.89509 -9.89473 -9.89410 -9.88663 -9.88615 -9.88488 -9.88447 -9.88266 -9.87875 -9.87666 -9.87609 -9.87218 -9.87018 -9.86990 -0.99289 -0.96253 -0.95427 -0.79146 -0.77074 -0.76393 -0.73303 -0.71667 -0.70857 -0.69564 -0.67655 -0.65962 -0.64048 -0.62443 -0.62262 -0.61341 -0.60130 -0.59422 -0.55220 -0.54225 -0.53096 -0.52208 -0.51515 -0.49808 -0.49127 -0.47448 -0.46971 -0.44896 -0.43082 -0.42089 -0.41043 -0.40557 -0.39650 -0.39139 -0.38537 -0.38234 -0.37983 -0.37409 -0.37064 -0.37001 -0.36935 -0.36356 -0.36115 -0.35635 -0.35495 -0.35137 -0.34783 -0.33856 -0.33606 -0.32859 -0.32697 -0.32426 -0.31420 -0.30861 -0.30538 -0.30089 -0.29753 -0.28890 -0.28430 -0.27988 -0.27352 -0.27167 -0.26749 -0.25851 -0.21861 -0.20130 -0.19443 -0.19112 -0.17206 -0.16720 -0.04008 -0.02087 -0.01857 -0.01069 0.00041 0.00541 0.00885 0.03364 0.08151 0.08666 0.09420 0.10091 0.10670 0.10952 0.10978 0.11750 0.12073 0.12283 0.12666 0.13423 0.13795 0.14326 0.14392 0.14942 0.15543 0.15722 0.16042 0.16244 0.16347 0.16806 0.16903 0.17374 0.17672 0.18118 0.18283 0.18440 0.18612 0.18957 0.19551 0.19705 0.20359 0.20810 0.21689 0.21879 0.23196 0.23469 0.23664 0.23927 0.24187 0.24639 0.24945 0.25364 0.25539 0.26346 0.26744 0.27025 0.27278 0.28100 0.29033 0.29370 0.29681 0.30523 0.30987 0.31680 0.32034 0.32491 0.33218 0.33348 0.33783 0.34669 0.35047 0.35483 0.36015 0.36299 0.37129 0.37568 0.37986 0.38587 0.38959 0.39528 0.40004 0.40421 0.40534 0.40878 0.41251 0.41473 0.41917 0.42425 0.42659 0.43323 0.43967 0.44317 0.44508 0.45169 0.45498 0.45874 0.46144 0.46623 0.47415 0.47716 0.48413 0.48699 0.49117 0.49492 0.50816 0.52543 0.52904 0.53418 0.53890 0.54650 0.55616 0.56267 0.57326 0.57982 0.59429 0.60683 0.61429 0.62012 0.62798 0.64225 0.65532 0.65970 0.66283 0.66938 0.68113 0.68242 0.68418 0.70112 0.72299 0.74770 0.75510 0.76002 0.76745 0.78371 0.78767 0.79511 0.80335 0.81485 0.81976 0.83394 0.84618 0.85946 0.88033 0.88716 0.89794 0.90350 0.91539 0.91994 0.92664 0.93984 0.94583 0.95793 0.97720 0.98290 0.99676 1.00146 1.01781 1.02940 1.03250 1.04151 1.05102 1.06629 1.06994 1.07314 1.08202 1.08266 1.09422 1.09688 1.10370 1.10648 1.12041 1.13457 1.14794 1.15060 1.17733 1.18312 1.19113 1.20118 1.20730 1.21248 1.22565 1.25812 1.26497 1.28115 1.29531 1.30183 1.31577 1.32761 1.33309 1.35579 1.41797 1.43718 1.46874 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0.19139 -0.06243 -0.22460 -0.31885 0.17732 0.22786 0.02858 -0.04232 -0.12310 -0.17266 -0.18793 -0.26397 0.05985 -0.05393 -0.00984 -0.00227 0.23962 0.56999 0.37986 -0.12475 0.51780 0.29356 0.16933 0.09075 -0.01858 0.13801 0.05799 0.22546 -0.03144 -0.35114 -0.30161 -0.30213 0.14651 0.34858 -0.11624 -0.21269 -0.11545 -0.18980 -0.55780 0.04413 -0.17597 0.18770 0.06173 -0.35045 0.21975 0.42656 0.09289 0.21010 0.07893 0.12547 -0.14997 0.06433 -0.09167 0.21877 -0.04084 -0.03055 -0.12138 0.05143 0.08467 -0.05251 -0.04794 0.06413 0.11233 0.04917 -0.04465 -0.11268 0.12004 0.01401 -0.48102 0.05437 -0.01584 0.06075 0.23703 0.09842 -0.18420 -0.47537 0.03732 0.08136 -0.00008 0.09457 -0.02601 -0.04746 -0.11886 -0.16464 0.11042 -0.03466 0.06346 -0.00133 0.02120 0.21377 0.12166 0.24403 -0.01339 0.00369 0.01836 0.05317 -0.00262 -0.02866 0.11217 -0.21575 -0.03866 -0.08230 0.15082 -0.23071 0.65805 -0.11638 0.11246 -0.01806 0.22729 0.56793 0.16866 -0.09700 -0.07234 -0.11372 0.46493 0.01625 0.09094 -0.02827 -0.63718 -0.12746 -0.04715 2.02311 -0.43753 -0.10280 0.88334 0.10006 0.13676 0.06443 -0.18284 0.24438 -0.31260 -0.07205 0.10202 -0.02244 -0.01731 0.15250 -0.06941 -0.09364 0.01125 -0.33407 0.06935 0.09095 0.02293 -0.15801 -0.04229 0.63448 -0.94542 0.66205 -0.15587 -0.26903 -0.17902 -0.42756 0.16758 0.03106 0.13129 0.10696 0.75061 0.40509 0.00709 -0.26168 0.12397 0.11075 0.04515 -0.08256 -0.19047 0.05495 0.37080 -0.02882 0.49333 -0.01248 0.00796 -0.00660 -0.00491 0.00011 -0.03105 0.01503 -0.01581 0.03615 -0.00103 -0.00335 -0.00423 0.00361 0.02205 0.00436 -0.02632 -0.01699 -0.02216 0.03789 0.03618 -0.02195 0.01345 0.00511 0.00874 -0.04032 0.00040 -0.00595 -0.00278 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -2.2946 0.9587 -0.7240 2.5901 -119.4155 -152.8536 -153.2335 -9.7388 5.4038 -7.0366 22.4187 -11.0194 -11.3993 -9.7388 5.4038 -7.0366 70.9757 -45.3928 -22.0270 -61.9858 35.8478 40.7244 5.7925 -10.9158 -5.6497 24.3487 -13037.5378 -1538.2682 -2280.9986 -580.9918 615.4505 -376.6063 343.9958 553.9899 351.4351 -2671.4786 -2666.1812 -612.2103 58.3087 224.0871 -133.6184 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,19,11,12,22,23,15,16,4,5,20,21,17,18,6,7,8,9,13,14,10,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s1s6s7;s6;s7;s2s8;s3s9;s8;s9;s13;s14;s11s12;s15;s16;s17s20;s18s21;s17;s18;s20;s21;s4;s4;s5;s5;s11;s12;s15;s16;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936876 0.0841952 0.0750572 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= 305 306 306 306 306 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 117048 LenC2= 18415 LenP2D= 55596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.08D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 305 305 305 305 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1153.78706947451 -1153.96101872788 -0.173949253368 -1154.27104777105 -0.310029043178 -1154.29272701197 -0.021679240913 -1154.31308358995 -0.020356577985 -1154.31437398480 -0.001290394845 -1154.31440648784 -0.000032503047 -1154.31443709360 -0.000030605760 -1154.31458448121 -0.000147387601 -1154.31460235085 -0.000017869650 -1154.31459922089 0.000003129968 -1154.31460303647 -0.000003815582 -1154.31460312627 -0.000000089802 -1154.31460312757 -0.000000001299 -1154.31460312781 -0.000000000245 -1154.31460312786 -0.000000000044 -1154.31460312785 0.000000000008 -1154.31460313 17 1.149649456157e+03 -7.408452457069e+03 2.745137188144e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. -9.02758070e-01 3.77191403e-01 -2.84841402e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017881177 0.015438416 -0.021071714 0.014185692 0.017170844 -0.017824336 0.007799866 -0.000125109 0.025112049 0.002365485 -0.005876698 -0.019201749 -0.004329576 0.018873124 0.011575829 0.003040071 -0.005772326 -0.000802334 -0.005592672 0.000832789 0.001906348 -0.005016381 0.000692061 -0.004841908 0.003086392 0.004346837 0.000473033 0.008637102 -0.005005465 0.010412682 -0.002564595 -0.003852760 0.000836096 0.005008782 -0.002350842 0.005563014 -0.005716283 -0.008234317 0.010808861 -0.004677436 0.000246191 -0.009581934 -0.000412842 0.000704261 0.000261176 -0.002455690 -0.000098976 -0.002751827 0.003017698 -0.000358407 -0.001693740 -0.001391488 0.000000480 0.001690355 0.003691886 -0.007933208 0.008198426 -0.004418501 -0.002033700 0.004840666 0.001256430 -0.000518174 -0.006870965 0.001064673 -0.001588726 0.000331140 -0.002062972 0.000371529 0.000094146 -0.005371189 0.008641704 -0.001552896 0.009111996 -0.001387183 0.000740692 -0.005571355 -0.004270045 0.009283480 -0.001874434 -0.000578248 -0.010411553 -0.003051461 -0.001666757 0.004983164 0.001439318 0.003042750 0.004645242 0.002370294 -0.006467799 -0.000586239 -0.000437042 -0.004633220 -0.005921230 -0.003346991 -0.004690854 -0.001147706 0.002561325 0.001300364 0.002014462 0.000992360 -0.004228832 0.001813075 -0.001302505 0.000905989 -0.000541632 0.001019609 -0.004621239 0.003627235 -0.004524104 0.002391199 0.002111755 0.004832783 -0.000813164 -0.004109995 0.000619044 0.003123763 0.000962762 -0.002377584 0.000658440 -0.002712577 -0.001385878 0.005696900 -0.003214200 0.005627851 -0.000574805 0.003314829 0.002174892 -0.003431980 0.000744102 0.003161126 0.002684344 0.000257709 -0.001007691 -0.004726337 -0.000030219 0.001926780 -0.001269210 0.003960055 -0.003188805 0.003170048 0.000073796 0.004850784 -0.000600880 -0.001429398 -0.003397185 -0.003013269 -0.002421346 -0.002826481 0.003596699 -0.002495124 0.004632309 0.003500837 0.000414620 0.004428783 -0.007501895 0.000209107 -0.006721015 0.000834857 -0.000045286 0.025112049 0.005999271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1154.33403756786 -1154.33406128995 -0.000023722088 -1154.33406019454 0.000001095410 -1154.33406161005 -0.000001415505 -1154.33406161331 -0.000000003269 -1154.33406162243 -0.000000009119 -1154.33406162268 -0.000000000248 -1154.33406162277 -0.000000000090 -1154.33406162 8 1.148419764462e+03 -7.349305981150e+03 2.716345273912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816827 -18.777087 -18.753380 -9.969366 -9.942692 -9.941111 -9.925637 -9.918766 -9.915187 -9.914823 -9.906632 -9.903240 -9.902675 -9.901066 -9.897750 -9.897016 -9.892859 -9.892685 -9.891269 -9.889498 -9.886156 -9.884808 -9.879798 -9.878849 -9.876640 -9.875883 -9.875791 -0.987812 -0.952090 -0.932569 -0.788745 -0.764232 -0.756269 -0.725882 -0.712789 -0.702355 -0.690628 -0.672329 -0.655016 -0.638354 -0.623660 -0.620554 -0.610906 -0.599930 -0.591040 -0.550688 -0.538434 -0.526197 -0.522323 -0.513207 -0.496124 -0.489559 -0.468415 -0.466220 -0.444609 -0.425582 -0.412786 -0.411385 -0.402552 -0.395532 -0.389680 -0.384293 -0.379451 -0.376156 -0.373004 -0.370473 -0.365959 -0.365398 -0.361574 -0.358069 -0.352953 -0.352227 -0.347328 -0.344724 -0.340234 -0.335474 -0.328004 -0.323658 -0.318155 -0.315279 -0.308054 -0.303903 -0.300270 -0.299786 -0.290531 -0.287368 -0.278006 -0.275041 -0.266349 -0.261802 -0.256011 -0.220641 -0.201252 -0.198489 -0.192737 -0.172791 -0.168441 -0.041740 -0.030368 -0.019102 -0.013269 -0.003773 -0.001524 0.010631 0.038643 0.078401 0.085152 0.090625 0.096710 0.101802 0.102027 0.109061 0.110933 0.114592 0.116950 0.121743 0.130982 0.133504 0.144774 0.146163 0.147448 0.150824 0.153891 0.157021 0.159419 0.159941 0.160740 0.164450 0.170531 0.170900 0.175060 0.176625 0.178786 0.184676 0.186847 0.191644 0.195541 0.200283 0.202627 0.209410 0.220121 0.223926 0.230806 0.233150 0.237818 0.245279 0.246449 0.252500 0.255277 0.259700 0.260327 0.263355 0.269304 0.273347 0.273716 0.280532 0.284395 0.294668 0.307111 0.308817 0.312693 0.316472 0.321320 0.324748 0.328402 0.330429 0.335523 0.342822 0.344347 0.348946 0.354477 0.363267 0.366981 0.368923 0.376271 0.381998 0.383690 0.390593 0.392441 0.400945 0.402346 0.404557 0.411137 0.411916 0.414418 0.417755 0.424192 0.429348 0.431285 0.437550 0.439642 0.443909 0.451122 0.453255 0.454689 0.459339 0.463102 0.469841 0.477421 0.480818 0.483232 0.497475 0.514028 0.522889 0.529310 0.535334 0.540009 0.553536 0.558952 0.564463 0.578258 0.585466 0.600278 0.603548 0.610406 0.624908 0.627755 0.635614 0.639175 0.643226 0.651818 0.659933 0.668766 0.681325 0.696481 0.706007 0.730514 0.735468 0.753132 0.763370 0.765294 0.775879 0.783056 0.792908 0.804971 0.824113 0.834123 0.841640 0.854364 0.863129 0.873855 0.889550 0.894029 0.913679 0.918447 0.935014 0.946191 0.957088 0.967020 0.972859 0.976053 0.990283 1.002290 1.013843 1.024619 1.030512 1.037310 1.043477 1.056224 1.061550 1.070177 1.072662 1.080363 1.082384 1.086981 1.099338 1.122065 1.124226 1.131841 1.134282 1.138345 1.159120 1.169881 1.186623 1.197236 1.201507 1.209059 1.237947 1.264019 1.270468 1.283197 1.290755 1.293028 1.311912 1.323112 1.331920 1.342509 1.407517 1.430798 1.459072 1.491017 1.502523 1.720627 1.764150 1.819163 22.280522 22.351041 22.410299 22.542530 22.565544 22.577697 22.594923 22.613211 22.620504 22.626573 22.637876 22.640125 22.658989 22.675087 22.682909 22.696111 22.697347 22.713187 22.720887 22.733386 22.739858 22.796305 22.819399 22.843377 41.507275 41.546646 41.596008 29.117157 29.116970 29.116152 15.955132 15.955233 15.955451 15.954906 15.954406 15.956035 15.956056 15.954251 15.955952 15.953738 15.955033 15.954745 15.956156 15.956020 15.954473 15.956005 15.954470 15.954889 15.954363 15.955487 15.954726 15.956144 15.953505 15.955737 2.569272 2.567810 2.566501 1.538718 1.538136 1.538381 1.472309 1.543239 1.501522 1.539776 1.569115 1.638830 1.517920 1.581557 1.475274 1.568136 1.601012 1.568661 1.565990 1.592828 1.537215 1.595488 1.632086 1.467824 1.505458 1.466679 1.491628 1.317988 1.246161 1.216578 1.348170 1.183575 1.180208 1.383591 1.359463 0.988646 1.211742 1.301453 1.119210 1.177128 1.305555 1.502634 1.218499 1.005220 1.243571 1.316982 1.328830 1.440671 1.335438 1.409733 1.410860 1.428812 1.550780 1.519037 1.580275 1.467863 1.639238 1.548237 1.398906 1.466293 1.676884 1.643363 1.532597 1.707687 1.209773 1.492219 1.258363 1.250137 1.596893 1.666061 1.409078 1.586690 1.438909 1.488325 1.606765 1.568882 1.535100 1.453017 1.443218 1.579084 1.253454 1.182981 1.305498 1.439140 1.447793 1.160502 1.212451 1.336481 1.626408 1.170930 1.345161 1.389009 1.170453 1.131242 1.371383 1.203341 1.416924 1.130264 1.188169 1.210433 1.233520 1.443271 1.254801 1.111874 0.956443 1.235010 1.170911 1.221424 1.542969 1.583323 1.239259 1.201142 1.358419 1.542294 1.952172 1.427801 1.418888 1.258180 1.407096 1.200508 1.385420 1.402842 1.147649 1.311392 1.384073 1.306754 1.297184 1.392072 1.598767 1.263249 1.491820 1.518673 1.457579 1.571582 1.699639 1.422396 1.568304 1.490248 1.618077 1.860010 1.701670 1.831774 1.696280 1.605084 1.887737 2.072784 1.938458 2.121442 1.707182 2.098775 1.918905 1.836717 1.739393 1.933694 1.929943 1.731454 1.800911 2.103581 1.911638 2.168165 2.049176 1.874159 2.161797 1.996083 2.086246 2.038883 2.016546 1.970601 2.164191 2.035849 2.058958 1.767619 2.002151 1.933819 1.956585 1.853557 2.229693 1.830010 1.872922 2.156251 1.803887 1.994394 2.281592 2.049184 2.922228 2.400798 2.105122 2.798681 2.516728 1.921530 2.378029 2.638415 2.733833 2.622289 3.230500 2.309854 1.996995 2.257137 2.202383 2.618876 2.083349 2.465323 2.267215 2.487619 2.357618 2.460791 2.418643 2.703118 2.413820 2.276545 2.686456 2.618333 2.858636 2.904441 2.929691 3.011063 2.737604 2.910983 3.051658 2.783693 2.997646 2.704102 2.858970 2.991703 3.002389 2.971131 2.885620 3.030343 2.993701 2.807696 2.647792 2.740703 2.705659 2.650208 2.684061 2.752637 2.806189 2.590885 2.716394 2.826046 2.800658 2.869230 2.790442 2.901701 2.969601 2.869666 2.861430 2.954139 2.826852 2.869423 2.948058 2.784309 2.704870 2.813946 2.622595 2.695659 2.684587 2.834739 2.794309 2.817862 2.949102 2.958036 2.972225 2.969193 2.980682 5.062420 5.105514 5.237701 57.412755 57.408504 57.405472 57.414771 57.414504 57.413304 57.411455 57.410470 57.397761 57.407311 57.395611 57.397012 57.395873 57.403946 57.390022 57.383809 57.402073 57.386126 57.391282 57.396403 57.397916 57.384991 57.386282 57.387906 105.844307 105.844580 105.842707 1.148419764462D+03 PT22224S 2018-01-21T19:04:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13222 0.85950 0.93845 0.90599 1.15615 1.16272 1.16157 0.36471 0.39465 0.38090 1.13223 0.85954 0.93723 0.90736 1.20592 1.11163 1.15877 0.45778 0.31754 0.38801 1.13226 0.85947 0.94434 0.89554 1.10904 1.31422 1.04691 0.30478 0.52590 0.29083 1.17415 0.81414 0.71012 0.77923 0.87504 0.92663 0.91498 0.09410 0.32289 0.21609 1.17414 0.81415 0.71227 0.77361 0.88796 0.89778 0.93430 0.11467 0.18207 0.23096 1.17428 0.81389 0.74768 0.35142 0.86375 0.89489 0.86585 -0.00448 -0.16738 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0.74952 0.50997 0.87403 0.90339 0.85863 0.06951 0.12837 0.18693 1.17435 0.81400 0.75705 0.34242 0.86962 0.88300 0.85081 -0.09811 -0.12762 0.01633 1.17434 0.81400 0.75477 0.34607 0.92210 0.77965 0.90521 -0.28607 0.19926 -0.13730 1.17433 0.81394 0.74690 0.57409 0.88437 0.89192 0.86250 0.24764 0.19776 0.20260 1.17433 0.81395 0.74635 0.56861 0.92820 0.79382 0.91738 0.21925 0.25813 0.18825 1.17415 0.81428 0.72204 0.73355 0.92515 0.90419 0.91826 0.21771 0.17350 0.21268 1.17416 0.81428 0.72217 0.73078 0.90349 0.93627 0.90620 0.16730 0.24805 0.19759 1.17415 0.81429 0.72379 0.72760 0.91840 0.92901 0.90397 0.22407 0.23700 0.18749 1.17416 0.81428 0.72429 0.72412 0.93489 0.92594 0.88797 0.26052 0.23324 0.16469 0.50684 0.23820 0.50910 0.24843 0.50474 0.25685 0.50609 0.24811 0.52140 0.25084 0.51796 0.22691 0.51898 0.23631 0.51433 0.20307 0.52111 0.25906 0.52018 0.23543 0.52158 0.23914 0.50846 0.23926 0.50860 0.24078 0.52148 0.30266 0.52123 0.30307 0.50964 0.24404 0.50987 0.24566 0.51171 0.25974 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0.23588 0.51279 0.26055 0.50948 0.25871 0.51049 0.25760 0.51746 0.26617 0.51463 0.22780 0.51557 0.24761 0.51300 0.21660 0.51693 0.26647 0.51675 0.24492 0.51768 0.25070 0.50948 0.23672 0.50734 0.26220 0.50664 0.25497 0.50785 0.26577 0.50740 0.25925 0.51031 0.24179 0.50870 0.26318 0.50752 0.25721 0.51176 0.26555 0.51224 0.26955 0.50854 0.26301 0.50918 0.26630 0.45501 0.12909 0.47640 0.13390 0.48530 0.15022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.475723 -0.526503 -0.445373 -0.784943 -0.695029 0.408417 0.346705 0.414626 0.375095 -0.064915 -0.400003 -0.375462 -0.000776 -0.062399 -0.527732 -0.519845 0.360016 0.364517 -0.269185 0.485631 0.492683 -0.628524 -0.641061 -0.872639 -0.877485 -0.821868 -0.828228 0.254349 0.226667 0.231805 0.231907 0.216369 0.257563 0.236819 0.270395 0.216597 0.238324 0.231619 0.253800 0.230457 0.238393 0.226381 0.233346 0.247892 0.228120 0.235269 0.222690 0.218208 0.228452 0.224515 0.415893 0.389693 0.364482 0.00000 -1.08478154e+00 2.78270756e-01 -3.44923718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7572 0.7073 -0.8767 2.9785 -119.5410 -152.7683 -153.0197 -10.5887 5.1876 -8.8818 22.2353 -10.9920 -11.2434 -10.5887 5.1876 -8.8818 46.1392 -46.4349 -35.8121 -65.6350 8.8266 42.3869 5.9889 -12.4164 -6.7107 24.1577 -13489.0710 -1574.7108 -2375.6146 -729.5660 668.7575 -430.8718 447.0478 666.3668 440.7325 -2781.8443 -2748.7072 -633.4325 56.0206 262.0626 -149.1345 0 -1154.3340616 9.202E-9 1.272E-5 16.5314224,-8.1722664,-8.359156,-7.8724088,3.8568166,-6.6034209 C01 [X(C24H26O3)] -1.0847815 0.2782708 -0.3449237 @ -0.000018515 0.000004865 0.000018874 -0.000002022 0.000006318 0.000019968 0.000002200 -0.000014029 0.000017543 0.000002020 -0.000007571 -0.000013790 -0.000008070 0.000044028 0.000016941 -0.000013519 -0.000019328 0.000024792 -0.000013276 -0.000015134 -0.000020834 -0.000000690 0.000020252 -0.000007398 0.000009813 -0.000012722 -0.000017793 0.000009604 0.000017233 0.000001118 -0.000000789 0.000001898 -0.000011548 0.000007964 -0.000020458 0.000002172 0.000001779 -0.000003560 -0.000019123 0.000021248 -0.000006972 -0.000036548 -0.000013678 0.000000163 0.000005643 -0.000018281 -0.000008121 0.000030759 -0.000006617 0.000004795 0.000008301 -0.000022322 -0.000001676 0.000076051 0.000005895 0.000008727 0.000003809 0.000007353 -0.000006607 0.000002543 0.000022569 -0.000008785 -0.000010778 0.000002845 0.000013300 -0.000022424 -0.000009481 0.000011398 -0.000033579 0.000005719 0.000000321 0.000007139 0.000001860 -0.000017470 -0.000013199 -0.000005788 0.000005152 -0.000006455 0.000003575 -0.000006060 0.000003108 0.000001145 -0.000005170 -0.000000791 -0.000004822 0.000003888 -0.000000700 0.000006449 -0.000012825 -0.000003927 -0.000005528 0.000002935 -0.000000766 -0.000004476 -0.000000082 -0.000002982 -0.000001980 0.000004926 0.000002029 0.000001217 0.000003769 -0.000002174 0.000001017 0.000001036 -0.000000551 -0.000006108 0.000000429 0.000002908 -0.000002793 0.000005041 -0.000003549 0.000004034 -0.000006691 0.000007396 0.000000891 0.000007997 -0.000002157 0.000003050 0.000002581 -0.000008423 0.000000995 0.000002731 -0.000011912 0.000002775 0.000001063 0.000009847 -0.000003166 -0.000000074 0.000020462 -0.000006028 -0.000003956 0.000000539 -0.000000574 0.000004112 -0.000002542 -0.000002879 0.000008405 -0.000002140 -0.000003634 0.000004695 -0.000007120 0.000004981 -0.000006827 0.000004969 0.000000927 -0.000000651 0.000001221 0.000005106 -0.000002145 0.000001568 0.000032259 0.000006948 -0.000016548 0.000000909 -0.000011776 -0.000013549 0.000004835 -0.000000314 0.000003601 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,19,11,12,22,23,15,16,4,5,20,21,17,18,6,7,8,9,13,14,10,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s1s6s7;s6;s7;s2s8;s3s9;s8;s9;s13;s14;s11s12;s15;s16;s17s20;s18s21;s17;s18;s20;s21;s4;s4;s5;s5;s11;s12;s15;s16;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241066 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C24H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.25499999999977 0 1 AuxInfo=1/0/N:26,27,24,25,19,11,12,22,23,15,16,4,5,20,21,17,18,6,7,8,9,13,14,10,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s1s6s7;s6;s7;s2s8;s3s9;s8;s9;s13;s14;s11s12;s15;s16;s17s20;s18s21;s17;s18;s20;s21;s4;s4;s5;s5;s11;s12;s15;s16;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15281.inp" -scrdir="/scratch/" chk=000241066-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241066 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000051 0.113266 0.023805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.294555e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.2068874227 322 752 322 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C24H26O3 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 0 336.25499999999977 AuxInfo=1/0/N:26,27,24,25,19,11,12,22,23,15,16,4,5,20,21,17,18,6,7,8,9,13,14,10,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:53OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4;s5;s1s6s7;s6;s7;s2s8;s3s9;s8;s9;s13;s14;s11s12;s15;s16;s17s20;s18s21;s17;s18;s20;s21;s4;s4;s5;s5;s11;s12;s15;s16;s19;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s1;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3936876 0.0841952 0.0750572 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= 23005 NPrTT= 117048 LenC2= 18415 LenP2D= 55596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.08D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 305 305 305 305 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1153.84382858990 -1154.00048156625 -0.156652976352 -1154.28721876271 -0.286737196462 -1154.31433493201 -0.027116169295 -1154.33257053407 -0.018235602064 -1154.33414782444 -0.001577290369 -1154.33418316511 -0.000035340668 -1154.33421047184 -0.000027306733 -1154.33402961462 0.000180857225 -1154.33404533151 -0.000015716893 -1154.33404184447 0.000003487037 -1154.33404611677 -0.000004272302 -1154.33404622040 -0.000000103630 -1154.33404622152 -0.000000001116 -1154.33404622176 -0.000000000243 -1154.33404622176 0.000000000002 -1154.33404622173 0.000000000028 -1154.33404622 17 1.148419763331e+03 -7.349305779746e+03 2.716345082771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 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= 660000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 5.77D+02 9.16D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.78D+02 1.96D+00. 159 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 4.83D-01 3.44D-02. 159 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.03D-04 5.91D-04. 103 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.78D-08 8.17D-06. 7 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.20D-12 1.03D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 2.01D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 749 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.009 2.593 286.909 -9.184 -3.103 184.829 534.030 7.615 583.203 -19.111 -6.459 349.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9607.400S 2018-01-21T19:44:58.000+01:00 -18.81683 -18.77711 -18.75338 -9.96937 -9.94269 -9.94111 -9.92563 -9.91878 -9.91519 -9.91483 -9.90664 -9.90324 -9.90268 -9.90106 -9.89777 -9.89702 -9.89286 -9.89267 -9.89126 -9.88950 -9.88617 -9.88480 -9.87980 -9.87885 -9.87664 -9.87588 -9.87579 -0.98781 -0.95210 -0.93257 -0.78874 -0.76423 -0.75628 -0.72588 -0.71279 -0.70236 -0.69063 -0.67233 -0.65501 -0.63835 -0.62366 -0.62056 -0.61091 -0.59993 -0.59104 -0.55069 -0.53844 -0.52620 -0.52232 -0.51321 -0.49612 -0.48956 -0.46842 -0.46622 -0.44461 -0.42558 -0.41279 -0.41138 -0.40255 -0.39553 -0.38968 -0.38429 -0.37945 -0.37616 -0.37300 -0.37047 -0.36596 -0.36540 -0.36157 -0.35807 -0.35295 -0.35223 -0.34733 -0.34472 -0.34023 -0.33547 -0.32801 -0.32366 -0.31816 -0.31528 -0.30806 -0.30390 -0.30027 -0.29979 -0.29053 -0.28737 -0.27801 -0.27504 -0.26635 -0.26180 -0.25601 -0.22064 -0.20126 -0.19849 -0.19274 -0.17280 -0.16844 -0.04174 -0.03037 -0.01910 -0.01326 -0.00378 -0.00153 0.01063 0.03863 0.07840 0.08516 0.09063 0.09670 0.10182 0.10203 0.10906 0.11093 0.11460 0.11695 0.12174 0.13099 0.13350 0.14477 0.14615 0.14744 0.15082 0.15389 0.15702 0.15942 0.15995 0.16073 0.16446 0.17053 0.17090 0.17506 0.17663 0.17877 0.18467 0.18685 0.19164 0.19553 0.20027 0.20263 0.20941 0.22011 0.22392 0.23077 0.23313 0.23781 0.24524 0.24648 0.25250 0.25526 0.25964 0.26031 0.26338 0.26929 0.27336 0.27370 0.28050 0.28440 0.29470 0.30712 0.30881 0.31276 0.31647 0.32130 0.32470 0.32840 0.33043 0.33555 0.34282 0.34432 0.34897 0.35451 0.36329 0.36698 0.36893 0.37625 0.38200 0.38369 0.39056 0.39245 0.40097 0.40236 0.40452 0.41113 0.41193 0.41443 0.41773 0.42419 0.42932 0.43133 0.43755 0.43965 0.44388 0.45114 0.45324 0.45469 0.45932 0.46310 0.46982 0.47739 0.48079 0.48322 0.49743 0.51399 0.52288 0.52929 0.53533 0.53999 0.55352 0.55895 0.56447 0.57823 0.58546 0.60029 0.60354 0.61040 0.62493 0.62771 0.63554 0.63918 0.64323 0.65179 0.65992 0.66876 0.68132 0.69645 0.70597 0.73050 0.73551 0.75314 0.76337 0.76528 0.77588 0.78303 0.79291 0.80495 0.82409 0.83408 0.84161 0.85436 0.86313 0.87385 0.88954 0.89404 0.91368 0.91844 0.93501 0.94619 0.95708 0.96702 0.97286 0.97604 0.99026 1.00231 1.01387 1.02463 1.03052 1.03732 1.04349 1.05623 1.06156 1.07017 1.07265 1.08038 1.08240 1.08699 1.09935 1.12206 1.12423 1.13182 1.13426 1.13833 1.15908 1.16985 1.18660 1.19725 1.20148 1.20906 1.23789 1.26406 1.27045 1.28321 1.29077 1.29302 1.31192 1.32311 1.33192 1.34250 1.40751 1.43080 1.45907 1.49100 1.50251 1.72061 1.76410 1.81917 22.28052 22.35104 22.41030 22.54253 22.56555 22.57769 22.59492 22.61321 22.62050 22.62657 22.63787 22.64013 22.65899 22.67508 22.68291 22.69611 22.69734 22.71319 22.72089 22.73339 22.73986 22.79630 22.81940 22.84338 41.50728 41.54662 41.59601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.475819 -0.526504 -0.445325 -0.784845 -0.695070 0.408171 0.346816 0.414496 0.375228 -0.064701 -0.399952 -0.375665 -0.000733 -0.062787 -0.527479 -0.519887 0.359971 0.364859 -0.269153 0.485530 0.492779 -0.628510 -0.641143 -0.872563 -0.877561 -0.821874 -0.828216 0.254310 0.226684 0.231779 0.231899 0.216424 0.257577 0.236803 0.270367 0.216617 0.238321 0.231628 0.253777 0.230423 0.238378 0.226388 0.233342 0.247900 0.228120 0.235279 0.222699 0.218210 0.228434 0.224512 0.415887 0.389686 0.364496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.059931 -0.136817 -0.080829 -0.303851 -0.231392 0.408171 0.346816 0.414496 0.375228 -0.064701 -0.183528 -0.118088 -0.000733 -0.062787 -0.290677 -0.249520 0.359971 0.364859 -0.052537 0.485530 0.492779 -0.390189 -0.409514 -0.149986 -0.169930 -0.135776 -0.157061 0.00000 1.02921024e+00 5.58241436e-01 -3.36833210e-02 3.45009048e+02 2.59267558e+00 2.86908876e+02 -9.18425564e+00 -3.10280365e+00 1.84828721e+02 -9.0977 -4.2735 -2.1206 -0.0002 0.0005 0.0010 11.0347 15.0416 21.2991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.5650 14.8699 20.9418 38.3782 43.8903 44.5071 54.0615 71.9154 105.7205 117.2252 128.9851 139.5441 152.2909 170.0808 175.6937 188.5145 207.7037 211.8323 222.1503 236.4393 264.2824 272.8432 279.9124 298.8483 303.4320 315.7460 325.4218 351.9547 354.6271 361.9777 382.7264 444.4983 456.5418 466.0144 470.5466 487.8889 492.0992 510.6509 522.1151 538.6674 544.9001 554.9663 561.6792 565.1300 567.1644 580.1817 626.7255 646.6346 691.1254 719.7892 733.3071 735.1788 744.0785 760.1506 771.3680 801.6608 825.0697 866.3321 868.2599 891.9621 901.8792 911.3878 916.3792 918.1898 929.4961 932.8250 954.4742 965.1155 970.2946 984.9904 1008.8708 1010.2717 1014.3076 1018.3918 1040.9399 1042.0604 1048.4594 1050.0019 1076.5483 1128.2681 1134.1954 1153.2008 1159.1494 1168.8232 1172.8850 1182.4302 1208.3156 1219.9981 1229.5137 1248.0542 1259.1096 1278.4194 1279.8000 1304.8350 1306.8217 1324.0716 1326.1105 1352.0169 1383.7326 1384.5143 1395.5715 1397.0438 1399.3833 1399.7297 1404.7471 1419.5816 1419.8906 1447.8467 1453.0261 1454.8081 1463.2874 1469.5502 1471.5181 1471.8270 1477.8408 1479.4645 1481.8728 1482.7534 1486.8199 1494.2911 1496.3470 1596.8329 1608.3833 1612.4930 1616.4198 1624.2254 1626.6765 2946.7271 2952.0034 2970.3429 2976.2619 3001.3029 3013.4542 3020.0080 3021.8074 3047.3499 3054.5919 3057.5947 3075.4687 3082.1885 3083.0662 3083.2595 3088.1268 3109.3063 3112.3798 3117.8832 3123.0926 3132.5346 3134.4867 3156.7417 3217.6776 3581.7699 3608.2950 4.4392 4.5499 4.2123 4.5958 1.3114 2.3790 1.1068 3.5875 5.2528 3.7433 1.1282 4.1559 1.1849 3.2626 3.7278 3.6875 2.8130 3.0358 3.5232 3.9500 2.7038 2.7856 1.2471 4.4507 1.6845 3.2514 1.9861 3.7968 4.5332 2.6154 3.1859 5.4188 5.4718 4.4483 3.7897 3.2216 3.5404 3.8415 3.7855 3.8220 4.6394 3.7080 4.0830 3.6333 3.9232 4.5784 4.3067 4.7501 4.0639 1.6583 4.3823 4.5761 2.2003 1.7674 3.0418 2.7278 4.6153 1.3355 1.3617 1.9943 1.4497 2.1939 1.7034 1.5608 2.1702 2.1678 3.2259 1.4339 2.9156 2.5570 1.5899 1.5521 1.6394 1.8000 1.5034 1.5076 1.5416 1.5486 2.0782 3.0349 2.8348 1.4191 1.3991 1.2713 1.4683 1.2425 2.5903 1.7204 1.8074 1.9964 1.8717 1.3876 1.3609 1.3719 1.4208 6.5664 5.6720 1.6916 2.8753 3.8603 1.2465 1.5314 1.2536 1.3912 2.6040 2.7996 2.8736 2.2447 1.8139 1.9147 1.5937 1.0465 1.0472 1.4346 1.0446 1.0456 1.1724 1.1894 1.3306 1.4579 1.5067 6.2999 6.1845 6.1242 6.3598 6.4974 6.8280 1.0402 1.0404 1.0368 1.0373 1.0599 1.0977 1.0980 1.0586 1.0977 1.0976 1.1016 1.0986 1.1032 1.0943 1.0988 1.0941 1.0877 1.0913 1.0913 1.0920 1.0923 1.0900 1.0988 1.0706 1.0654 1.0655 0.0002 0.0006 0.0011 0.0040 0.0015 0.0028 0.0019 0.0109 0.0346 0.0303 0.0111 0.0477 0.0162 0.0556 0.0678 0.0772 0.0715 0.0803 0.1024 0.1301 0.1113 0.1222 0.0576 0.2342 0.0914 0.1910 0.1239 0.2771 0.3359 0.2019 0.2750 0.6308 0.6720 0.5692 0.4944 0.4518 0.5051 0.5902 0.6080 0.6534 0.8116 0.6729 0.7589 0.6837 0.7435 0.9080 0.9967 1.1702 1.1437 0.5062 1.3884 1.4572 0.7177 0.6017 1.0664 1.0329 1.8511 0.5906 0.6048 0.9348 0.6947 1.0737 0.8428 0.7753 1.1047 1.1114 1.7315 0.7869 1.6173 1.4617 0.9534 0.9333 0.9938 1.0999 0.9598 0.9645 0.9984 1.0060 1.4191 2.2762 2.1485 1.1119 1.1076 1.0233 1.1901 1.0235 2.2283 1.5087 1.6098 1.8322 1.7483 1.3362 1.3133 1.3762 1.4296 6.7826 5.8769 1.8219 3.2437 4.3598 1.4304 1.7610 1.4464 1.6060 3.0275 3.3241 3.4134 2.7724 2.2563 2.3876 2.0106 1.3316 1.3360 1.8310 1.3442 1.3485 1.5168 1.5406 1.7330 1.9180 1.9877 9.4646 9.4262 9.3820 9.7904 10.0990 10.6451 5.3215 5.3416 5.3898 5.4139 5.6252 5.8731 5.9004 5.6953 6.0060 6.0337 6.0679 6.1224 6.1747 6.1282 6.1543 6.1472 6.1958 6.2287 6.2508 6.2754 6.3153 6.3097 6.4513 6.5305 8.0530 8.1737 0.4555 0.2915 0.4663 0.6950 0.8252 0.4312 1.0579 0.3031 2.9137 0.5281 0.1879 1.2535 0.0802 0.9453 2.6417 4.5904 2.0111 8.7333 3.0232 4.0599 1.2056 2.5992 103.9096 17.1231 61.6561 0.6983 41.4870 1.3632 0.2028 1.1534 3.2434 0.4128 3.8162 2.5728 1.5786 2.2225 4.5251 0.7416 1.4664 0.9017 3.8991 8.0951 7.7390 3.0526 4.1887 11.7008 0.8995 0.5054 8.2218 136.3319 20.8963 9.0082 46.0338 30.2416 2.8850 19.6309 12.1658 26.0611 14.4215 1.2070 2.4204 0.6003 6.0347 2.3787 16.2779 5.5686 7.6841 0.6365 11.7929 9.3733 0.7751 5.4979 6.3989 9.2686 2.0165 2.3787 16.0191 15.7177 32.2073 41.0257 66.7423 80.9694 83.5296 19.7849 20.2804 14.6029 46.0200 1.1107 3.3439 46.8207 10.2193 1.3813 47.9888 8.6526 1.6671 1.9672 0.2224 46.3330 0.8006 2.2507 2.7958 25.1797 4.1245 14.3016 65.7043 2.1631 0.0869 58.0671 37.3142 34.3245 0.6068 10.1522 10.8011 14.6828 15.0714 14.8922 10.1486 12.8769 8.1865 82.5694 24.1924 10.6112 5.7547 1.4328 1.8856 0.5921 4.1169 49.2760 34.5784 47.4603 40.2814 22.3596 24.7475 19.8618 20.3482 24.4777 20.5684 6.3384 23.8571 1.7547 16.1887 17.9449 16.1050 10.3724 27.0101 16.0781 16.0725 2.8402 15.4584 27.4971 970.0428 24.4919 46.2028 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.07 0.00 -0.06 -0.01 0.11 0.00 -0.04 0.12 -0.02 -0.08 0.01 0.01 -0.06 -0.03 -0.01 -0.07 -0.01 0.00 -0.07 -0.02 -0.03 -0.03 0.01 0.03 -0.01 -0.03 -0.01 -0.07 -0.01 -0.01 -0.08 -0.02 0.00 -0.07 -0.04 -0.05 0.01 0.06 0.02 -0.01 0.05 -0.02 -0.01 -0.04 0.05 0.03 -0.11 -0.05 0.06 0.06 0.04 0.04 0.05 0.00 -0.07 -0.04 -0.02 0.04 -0.04 0.07 0.08 -0.11 -0.04 0.07 0.01 0.06 0.08 -0.03 -0.07 0.10 0.12 0.04 0.04 0.14 -0.01 0.06 -0.10 0.09 0.12 -0.19 -0.03 -0.09 0.04 0.00 -0.10 -0.01 0.02 -0.08 -0.05 -0.02 -0.07 -0.01 -0.01 -0.08 -0.02 0.01 -0.07 -0.05 0.00 -0.04 -0.09 0.05 0.03 -0.16 0.00 -0.08 -0.05 -0.05 0.11 0.01 0.08 0.11 -0.03 -0.08 0.13 0.11 -0.07 0.06 0.16 -0.08 0.12 0.14 0.01 -0.02 0.16 0.05 0.07 0.19 0.06 0.08 0.13 -0.01 0.01 -0.12 0.00 0.08 -0.15 -0.01 0.10 -0.08 0.10 0.15 -0.18 0.11 0.18 -0.22 0.06 0.08 -0.26 -0.03 -0.05 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