Gaussian 09 GINC-KIMIK2029 CBGUSER 000003089 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 366.3521999999997 0 1 AuxInfo=1/0/N:13,20,21,25,26,23,24,18,22,19,17,14,9,8,16,11,10,15,12,6,7,5,3,4,2,1/E:(2,3)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51SSO1O1NNNCCC3C3C3CC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s5s8;s5;s5;s2s10;s8;s10;s2s11;s1s14;s12;s11;s16s17;s6;s6;s15;s18;s22s23;s7;s7;s8;s9;s9;s13;s13;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9718.inp" -scrdir="/scratch/" chk=000003089.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 000003089 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 26 3 4 7 16 12 15 9 10 11 8 20 21 25 26 9 13 27 28 29 12 14 15 18 17 30 31 32 16 33 22 19 19 34 23 35 36 37 38 39 40 41 42 24 43 24 44 45 46 47 48 49 50 51 1.4588 1.4588 1.7301 1.7463 1.7818 1.7817 1.4685 1.418 1.4179 1.4641 1.462 1.4619 1.485 1.4851 1.5322 1.5287 1.094 1.0943 1.0817 1.4089 1.4121 1.4091 1.4121 1.4063 1.0952 1.0964 1.0966 1.3975 1.0852 1.4062 1.3867 1.3908 1.0883 1.3975 1.0847 1.0859 1.0956 1.0951 1.0967 1.0986 1.0937 1.0934 1.391 1.0882 1.3865 1.0862 1.0856 1.0934 1.0947 1.0936 1.093 1.0926 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 12 9 9 10 8 8 20 1 1 25 6 6 6 9 9 13 5 5 5 8 8 28 5 5 12 5 5 15 2 2 10 8 8 8 30 30 31 10 10 16 2 2 11 1 1 14 12 12 19 11 11 23 16 16 17 6 6 6 37 37 38 6 6 6 40 40 41 15 15 24 18 18 24 22 22 23 7 7 7 46 46 47 7 7 7 49 49 50 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 7 16 7 16 16 15 10 11 11 20 21 21 25 26 26 9 13 27 13 27 27 8 28 29 28 29 29 12 14 14 15 18 18 10 17 17 30 31 32 31 32 32 16 33 33 11 22 22 14 19 19 19 34 34 23 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 24 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 118.4469 108.7793 108.1923 108.7982 108.1833 103.4014 101.8089 117.4232 117.416 125.0787 110.3907 110.3985 110.522 117.5552 117.5119 111.9747 109.0027 108.7304 107.7383 112.2228 112.2495 106.7407 110.5708 108.156 111.8711 114.5263 107.6519 103.9467 121.0241 121.9729 116.9812 121.0178 121.979 116.9816 122.4145 116.776 120.7891 113.4698 111.7058 109.8728 108.8643 106.3411 106.2 121.9875 120.6717 117.3374 122.4166 116.7765 120.7864 120.0307 119.9833 119.985 120.7442 120.8104 118.4454 121.9865 123.4715 114.404 119.5019 121.5871 118.9107 111.6324 114.4427 108.8352 109.1917 105.8927 106.3647 107.7856 115.6744 113.9682 105.0686 103.7417 109.4953 120.7395 120.8363 118.4242 119.988 119.9692 120.0351 119.5065 120.208 120.2843 110.6981 109.4315 110.9781 107.1637 109.6648 108.808 110.7689 110.7522 109.6228 109.747 107.1133 108.7451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 16 16 3 3 4 4 7 7 15 15 12 12 10 10 10 11 11 11 9 9 11 11 9 9 10 10 20 20 20 21 21 21 8 8 8 21 21 21 8 8 8 20 20 20 1 1 1 26 26 26 1 1 1 25 25 25 6 6 6 13 13 13 27 27 27 6 6 6 9 9 9 27 27 27 5 5 14 14 5 5 12 12 5 5 18 18 5 5 15 15 2 2 10 10 10 10 33 33 2 2 11 11 1 1 14 14 12 12 34 34 11 11 35 35 15 15 43 43 18 18 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 7 7 7 7 7 7 16 16 16 16 16 16 12 12 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 16 16 16 16 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 24 25 26 25 26 25 26 14 19 14 19 14 19 10 17 11 22 8 28 29 8 28 29 12 14 12 14 15 18 15 18 9 13 27 9 13 27 37 38 39 37 38 39 40 41 42 40 41 42 46 47 48 46 47 48 49 50 51 49 50 51 5 28 29 5 28 29 5 28 29 30 31 32 30 31 32 30 31 32 2 17 2 17 16 33 16 33 2 22 2 22 23 35 23 35 19 34 19 34 1 19 1 19 24 43 24 43 17 36 17 36 16 36 16 36 24 44 24 44 23 45 23 45 22 45 22 45 -174.8396 -36.4518 54.8281 -166.7841 -60.0046 78.3832 25.6123 -154.7444 155.0847 -25.272 -89.6426 90.0006 -18.6236 163.0081 18.6113 -163.027 65.708 -60.4267 -174.3151 -117.4172 116.4482 2.5597 -162.348 19.4042 21.0422 -157.2056 162.3353 -19.4069 -21.0546 157.2031 57.3768 -179.9976 -64.6701 -65.12 57.5056 172.8331 49.0299 -75.6301 165.5512 171.4543 46.7944 -72.0244 -174.7175 68.0797 -60.159 62.8627 -54.3401 177.4211 -41.0112 -158.9032 81.0039 178.4184 60.5264 -59.5665 46.2633 -75.7502 164.2541 -173.1478 64.8388 -55.157 178.9876 -58.5275 56.5098 58.4853 -179.0299 -63.9926 -61.7349 60.7499 175.7873 -78.5182 45.0016 162.5942 42.1417 165.6615 -76.7459 165.5096 -70.9706 46.622 2.1015 -179.5942 -179.5663 -1.2621 179.3493 0.0356 1.0342 -178.2795 -2.0774 179.6252 179.5809 1.2835 -179.3796 -3.8899 -1.0551 174.4347 179.1523 -0.7822 0.7558 -179.1788 179.3707 -0.2726 -1.2938 179.063 -179.157 0.9335 -0.7669 179.3236 -179.9327 -0.1448 -0.2893 179.4987 0.0501 -179.7436 179.9862 0.1925 0.2822 179.2768 -175.5871 3.4075 -0.051 -179.6483 179.8606 0.2633 0.2911 179.8881 -178.7028 0.8942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 306 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 51 51 51 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= 114145 LenC2= 19681 LenP2D= 59515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 3.95D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00436 0.00538 0.00559 0.00642 0.00768 0.00875 0.00879 0.00956 0.01087 0.01105 0.01337 0.01442 0.01725 0.01740 0.01780 0.01790 0.01854 0.01904 0.01985 0.02054 0.02064 0.02097 0.02105 0.02137 0.02179 0.02191 0.02204 0.02219 0.02240 0.02269 0.02277 0.04163 0.04852 0.05275 0.05501 0.05544 0.05697 0.06094 0.06848 0.06862 0.06948 0.06985 0.07528 0.07553 0.07672 0.07685 0.09611 0.09661 0.10484 0.10935 0.13054 0.14041 0.15625 0.15801 0.15938 0.15980 0.15990 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16007 0.16009 0.16024 0.16039 0.16072 0.16125 0.16205 0.16222 0.16535 0.17487 0.18060 0.18487 0.19145 0.19659 0.20289 0.20738 0.21518 0.21973 0.22252 0.22589 0.22692 0.23499 0.23771 0.24080 0.24480 0.24739 0.24826 0.25902 0.26719 0.26945 0.29032 0.29693 0.30756 0.33424 0.33753 0.33999 0.34021 0.34051 0.34084 0.34133 0.34233 0.34247 0.34277 0.34284 0.34314 0.34359 0.34398 0.34415 0.34434 0.34492 0.34528 0.34635 0.35005 0.35020 0.35215 0.35250 0.35295 0.35410 0.35421 0.35531 0.35920 0.36177 0.36584 0.37765 0.39338 0.39539 0.41155 0.41233 0.41495 0.42479 0.43763 0.44611 0.45399 0.45561 0.46132 0.46854 0.47247 0.47806 0.51998 0.60702 0.92075 RFO step: Lambda=-1.77802217D-07. 1 2 3 0.00226836 0.00000245 0.00000000 0.00000131 0.00000019 0.00000019 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 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 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 3.07794 3.07025 3.58751 3.58803 3.46010 3.47515 2.80249 2.68378 2.71062 2.80684 2.78756 2.78555 2.79641 2.79482 2.96829 2.91301 2.09271 2.09799 2.08216 2.69841 2.68751 2.68555 2.68578 2.66327 2.08935 2.08496 2.08626 2.64805 2.06685 2.66033 2.65266 2.67195 2.06839 2.66777 2.06725 2.06601 2.08759 2.11373 2.08948 2.08930 2.11480 2.08405 2.67190 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2.10801 2.09494 2.08004 2.03838 2.11808 2.12620 1.91752 2.00282 1.90832 1.87930 1.88088 1.87088 1.90104 1.99740 1.92774 1.86966 1.87521 1.88829 2.09449 2.08542 2.10320 2.10407 2.08187 2.09704 2.08156 2.09512 2.10644 1.89915 1.87213 1.99168 1.88243 1.92031 1.89468 1.89734 1.99433 1.87145 1.92092 1.88330 1.89296 -3.11120 -0.83576 0.87903 -3.12872 -1.12587 1.14956 0.24342 -2.87826 2.58920 -0.53248 -1.72147 1.44003 -0.66302 2.54085 0.62810 -2.55388 1.07710 -1.10087 3.13783 -2.33898 1.76623 -0.27825 -2.76496 0.39083 0.65123 -2.47617 2.72738 -0.43875 -0.68998 2.42708 1.26800 -2.82215 -0.78839 -1.10301 1.09003 3.12379 0.81561 -1.30450 2.87644 -3.06462 1.09846 -1.00379 -2.91898 1.27246 -0.86342 0.97833 -1.11341 3.03390 -0.79050 -2.82257 1.36130 -3.02204 1.22908 -0.87024 0.80283 -1.35025 2.83462 3.03365 0.88057 -1.21775 -3.01659 -0.82743 1.20663 1.05852 -3.03550 -1.00145 -0.99069 1.19847 -3.05066 -1.19635 0.90731 3.00092 1.01059 3.11425 -1.07533 3.07186 -1.10767 0.98594 0.12652 -3.07877 -3.02875 0.04914 3.13164 0.03338 0.00384 -3.09442 -0.05679 3.12603 3.10842 0.00805 3.12516 -0.03832 -0.04035 3.07936 3.01505 -0.11019 -0.06241 3.09554 3.11621 -0.04656 -0.06748 3.05292 -3.07055 0.05814 0.02962 -3.12487 -3.12879 0.04729 0.03422 -3.07289 0.02051 3.12745 -3.13756 -0.03062 0.03536 -3.12780 -3.08453 0.03550 -0.03501 3.11841 3.11961 -0.01015 0.00298 3.13267 -3.11686 0.01283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000018 0.009603 0.002268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.399498e-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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 26 3 4 7 16 12 15 9 10 11 8 20 21 25 26 9 13 27 28 29 12 14 15 18 17 30 31 32 16 33 22 19 19 34 23 35 36 37 38 39 40 41 42 24 43 24 44 45 46 47 48 49 50 51 1.6288 1.6247 1.8984 1.8987 1.831 1.839 1.483 1.4202 1.4344 1.4853 1.4751 1.4741 1.4798 1.479 1.5707 1.5415 1.1074 1.1102 1.1018 1.4279 1.4222 1.4211 1.4213 1.4093 1.1056 1.1033 1.104 1.4013 1.0937 1.4078 1.4037 1.4139 1.0945 1.4117 1.0939 1.0933 1.1047 1.1185 1.1057 1.1056 1.1191 1.1028 1.4139 1.095 1.412 1.0952 1.0944 1.1028 1.1053 1.1135 1.1025 1.1142 1.1052 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 3 3 3 4 4 7 12 9 9 10 8 8 20 1 1 25 6 6 6 9 9 13 5 5 5 8 8 28 5 5 12 5 5 15 2 2 10 8 8 8 30 30 31 10 10 16 2 2 11 1 1 14 12 12 19 11 11 23 16 16 17 6 6 6 37 37 38 6 6 6 40 40 41 15 15 24 18 18 24 22 22 23 7 7 7 46 46 47 7 7 7 49 49 50 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 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 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 4 7 16 7 16 16 15 10 11 11 20 21 21 25 26 26 9 13 27 13 27 27 8 28 29 28 29 29 12 14 14 15 18 18 10 17 17 30 31 32 31 32 32 16 33 33 11 22 22 14 19 19 19 34 34 23 35 35 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 24 43 43 24 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 123.587 104.7954 106.5647 104.7351 107.5725 108.98 97.1604 119.081 119.4844 119.5231 114.8572 117.0308 112.8539 111.0336 111.115 115.843 112.2467 112.3669 105.4726 110.7772 108.3911 107.2438 113.2198 111.364 107.1764 110.1659 107.2573 107.3556 120.7094 121.4898 117.7961 120.474 121.6594 117.8525 118.7767 119.4661 121.6583 112.1848 109.6967 110.2042 108.3931 107.3232 108.9521 118.8108 121.962 119.1819 119.0005 119.4756 121.4823 117.2849 118.4396 124.265 120.5661 119.333 120.0942 120.7811 120.0334 119.1739 116.7841 121.3605 121.8246 109.8699 114.7538 109.3292 107.6707 107.7742 107.1962 108.9157 114.4399 110.45 107.1277 107.4496 108.1896 120.0023 119.4894 120.5042 120.5552 119.2769 120.1563 119.2643 120.0396 120.6927 108.8138 107.2737 114.1152 107.8512 110.0246 108.5528 108.7157 114.271 107.23 110.0518 107.9158 108.4432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 16 16 3 3 4 4 7 7 15 15 12 12 10 10 10 11 11 11 9 9 11 11 9 9 10 10 20 20 20 21 21 21 8 8 8 21 21 21 8 8 8 20 20 20 1 1 1 26 26 26 1 1 1 25 25 25 6 6 6 13 13 13 27 27 27 6 6 6 9 9 9 27 27 27 5 5 14 14 5 5 12 12 5 5 18 18 5 5 15 15 2 2 10 10 10 10 33 33 2 2 11 11 1 1 14 14 12 12 34 34 11 11 35 35 15 15 43 43 18 18 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 7 7 7 7 7 7 16 16 16 16 16 16 12 12 15 15 9 9 9 9 9 9 10 10 10 10 11 11 11 11 8 8 8 8 8 8 20 20 20 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 26 26 26 26 26 26 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 17 17 17 17 16 16 16 16 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 24 25 26 25 26 25 26 14 19 14 19 14 19 10 17 11 22 8 28 29 8 28 29 12 14 12 14 15 18 15 18 9 13 27 9 13 27 37 38 39 37 38 39 40 41 42 40 41 42 46 47 48 46 47 48 49 50 51 49 50 51 5 28 29 5 28 29 5 28 29 30 31 32 30 31 32 30 31 32 2 17 2 17 16 33 16 33 2 22 2 22 23 35 23 35 19 34 19 34 1 19 1 19 24 43 24 43 17 36 17 36 16 36 16 36 24 44 24 44 23 45 23 45 22 45 22 -178.3168 -47.8404 50.2998 -179.2239 -64.5716 65.9048 13.8643 -165.0105 148.2594 -30.6154 -98.7201 82.4051 -37.9533 145.6011 35.9716 -146.3418 61.6677 -63.1258 179.7337 -134.1345 101.072 -16.0686 -158.4594 22.3491 37.349 -141.8425 156.3259 -25.067 -39.5467 139.0604 72.6664 -161.6885 -45.1682 -63.132 62.5131 179.0334 46.8198 -74.6504 164.9026 -175.5513 62.9784 -57.4685 -167.2619 72.8908 -49.4812 56.0907 -63.7566 173.8715 -45.2222 -161.6512 78.0661 -173.1809 70.3901 -49.8926 46.0142 -77.3441 162.4452 173.9327 50.5744 -69.6364 -172.7633 -47.3238 69.2178 60.7289 -173.8316 -57.29 -56.6756 68.7639 -174.6945 -68.4569 52.0685 172.0237 57.9842 178.5095 -61.5353 176.0894 -63.3852 56.57 7.2025 -176.4333 -173.5769 2.7873 179.4688 1.9395 0.2547 -177.2747 -3.2443 179.1173 178.0966 0.4582 179.0495 -2.2012 -2.3083 176.4411 172.7664 -6.2988 -3.5733 177.3615 178.5124 -2.6848 -3.8884 174.9144 -175.9296 3.3348 1.6979 -179.0377 -179.2586 2.7254 1.9514 -176.0646 1.1916 179.1977 -179.7502 -1.7441 2.0246 -179.2099 -176.7354 2.0301 -2.0045 178.6692 178.7386 -0.5877 0.1696 179.4914 -178.5851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.3521999999997 AuxInfo=1/0/N:13,20,21,25,26,23,24,18,22,19,17,14,9,8,16,11,10,15,12,6,7,5,3,4,2,1/E:(2,3)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51SSO1O1NNNCCC3C3C3CC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s5s8;s5;s5;s2s10;s8;s10;s2s11;s1s14;s12;s11;s16s17;s6;s6;s15;s18;s22s23;s7;s7;s8;s9;s9;s13;s13;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2652163 0.1299571 0.0991291 -14.02709 -13.99898 -9.97881 -9.97017 -9.95931 -9.94894 -9.94057 -9.93843 -9.93562 -9.93291 -9.93274 -9.93103 -9.92782 -9.92522 -9.91798 -9.91639 -9.91458 -9.91378 -9.91294 -9.90863 -9.88593 -7.92578 -7.71808 -5.94566 -5.94291 -5.94127 -5.74108 -5.73559 -5.72723 -1.08175 -0.95733 -0.91166 -0.86674 -0.86439 -0.81959 -0.80585 -0.76983 -0.72573 -0.71792 -0.71592 -0.68416 -0.67446 -0.66369 -0.66020 -0.64933 -0.63552 -0.60434 -0.59887 -0.58316 -0.56663 -0.56034 -0.52552 -0.51446 -0.51137 -0.49704 -0.47842 -0.45840 -0.45631 -0.45001 -0.44516 -0.44350 -0.43114 -0.42596 -0.42155 -0.41526 -0.41298 -0.41073 -0.40741 -0.39255 -0.38892 -0.38439 -0.38147 -0.38003 -0.37274 -0.37059 -0.35523 -0.35161 -0.34670 -0.34520 -0.34045 -0.33460 -0.33294 -0.32951 -0.32792 -0.31348 -0.31004 -0.30797 -0.29634 -0.29204 -0.28203 -0.26428 -0.25998 -0.25250 -0.25105 -0.25020 -0.21761 -0.20671 -0.18275 -0.16252 -0.07446 -0.06076 -0.04967 -0.02593 -0.00612 0.00235 0.02721 0.04115 0.04900 0.06030 0.06138 0.06924 0.07466 0.07667 0.08464 0.09087 0.09374 0.09825 0.10330 0.10787 0.11014 0.11337 0.11475 0.12232 0.12368 0.12596 0.13465 0.14420 0.14744 0.15331 0.15782 0.15826 0.16351 0.16797 0.17096 0.17635 0.17779 0.18325 0.18765 0.19388 0.19711 0.19819 0.20533 0.21040 0.21573 0.22237 0.22550 0.22753 0.23197 0.23592 0.24257 0.25117 0.26009 0.26339 0.26660 0.27078 0.28016 0.28527 0.28806 0.28874 0.30056 0.30579 0.30961 0.31549 0.31795 0.32529 0.32665 0.33107 0.33473 0.33972 0.34398 0.35143 0.35384 0.35830 0.36681 0.36889 0.37254 0.37521 0.38107 0.38387 0.39212 0.39641 0.39686 0.40067 0.40490 0.41075 0.41695 0.42222 0.42619 0.43548 0.43957 0.44569 0.45067 0.45644 0.46227 0.47095 0.47621 0.47881 0.49230 0.49958 0.51512 0.52427 0.52936 0.54503 0.55253 0.55888 0.56758 0.57215 0.58027 0.59047 0.60280 0.60431 0.60840 0.61667 0.63185 0.63416 0.63967 0.64556 0.65683 0.66926 0.67242 0.68203 0.70781 0.72874 0.74265 0.74583 0.75741 0.76448 0.78770 0.81608 0.82364 0.82973 0.83751 0.85603 0.86134 0.87330 0.88234 0.89781 0.90991 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H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -4.9506 -2.5897 3.7424 6.7247 -179.3307 -163.9434 -178.4620 -3.0813 25.6024 10.1022 -5.4187 9.9687 -4.5500 -3.0813 25.6024 10.1022 -253.9220 -18.3012 2.1903 -42.7923 -39.7643 85.0806 -34.1873 -12.2306 -2.5419 5.9434 -9443.3627 -4229.1554 -1168.2107 -313.9399 644.2732 40.6770 69.7563 154.8003 -80.5198 -2222.2666 -1821.1745 -935.0622 86.0303 52.4732 31.9607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.3521999999997 AuxInfo=1/0/N:13,20,21,25,26,23,24,18,22,19,17,14,9,8,16,11,10,15,12,6,7,5,3,4,2,1/E:(2,3)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51SSO1O1NNNCCC3C3C3CC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s5s8;s5;s5;s2s10;s8;s10;s2s11;s1s14;s12;s11;s16s17;s6;s6;s15;s18;s22s23;s7;s7;s8;s9;s9;s13;s13;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2417962 0.1244288 0.0959811 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= 316 316 316 316 316 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 114145 LenC2= 19465 LenP2D= 58341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1847.22011433927 -1847.21082392866 0.009290410619 -1847.78235440462 -0.571530475963 -1847.82263545936 -0.040281054741 -1847.99954401266 -0.176908553303 -1848.00719179782 -0.007647785155 -1848.01014445623 -0.002952658408 -1848.01058125007 -0.000436793845 -1848.01062832586 -0.000047075785 -1848.01063159483 -0.000003268970 -1848.01086552848 -0.000233933657 -1848.01087589372 -0.000010365239 -1848.01087281740 0.000003076322 -1848.01087637367 -0.000003556267 -1848.01087647566 -0.000000101992 -1848.01087647913 -0.000000003474 -1848.01087647933 -0.000000000196 -1848.01087647942 -0.000000000095 -1848.01087647950 -0.000000000071 -1848.01087648 19 1.843106046212e+03 -1.001393961625e+04 3.485222786387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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. -1.94772439e+00 -1.01886137e+00 1.47238969e+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 16 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.039558792 -0.013199817 0.094421414 -0.001466274 0.017327024 0.020247923 -0.021890391 -0.117529794 -0.116849365 0.094657918 0.131804241 -0.020918801 -0.003396590 -0.006647101 -0.001524435 -0.001123303 -0.002035771 -0.001154597 0.024494273 -0.029236548 0.040270978 -0.003654920 -0.005001453 0.012101290 0.008769773 0.019232535 -0.000714103 -0.007731802 -0.001973608 -0.004965074 0.004790569 0.003436260 -0.002060468 0.009149912 0.009062401 0.000517662 -0.001987487 0.015734804 0.007317203 -0.000571882 -0.012009971 -0.003975513 -0.014739732 -0.000415317 -0.003736869 -0.047571481 0.011697940 0.013504602 -0.008481523 0.000935186 0.001034895 -0.001793168 -0.006435650 -0.008350072 0.012211309 0.012174901 0.006505514 0.013525644 -0.019188064 0.001388148 0.003421061 -0.032931170 0.006076951 0.007394343 0.007778523 0.004204980 -0.002176036 -0.006514353 -0.003365415 -0.015886110 0.005290801 0.001393033 0.002041562 0.000706018 -0.012947771 0.004349085 0.008082708 -0.010201105 0.007003871 0.003529670 -0.002307394 0.009016142 -0.003199223 -0.002975022 -0.010543221 0.001567501 0.002036913 -0.004958705 -0.001264901 -0.001355999 0.003259108 -0.005650508 0.000027691 -0.000634450 0.006090957 0.001683322 -0.000989603 -0.004279064 -0.004630890 -0.003771440 0.003707705 0.001494146 0.007084243 -0.004831530 -0.000331822 0.005987547 0.002493379 -0.002122824 0.002871515 0.005640059 0.001487197 -0.004500835 0.003542210 -0.011286825 0.001760060 -0.006812193 -0.001083669 0.002067723 -0.006454491 -0.002390933 -0.008290948 0.006129248 -0.010809856 -0.000452429 0.006021289 0.004106741 0.002465154 0.005327898 0.002654435 -0.003011604 -0.004198121 -0.002980109 -0.005646058 0.002795230 0.000696983 0.001743640 0.005470937 -0.002844633 0.003978905 -0.004509549 0.001153658 -0.009314902 0.002613369 0.007921052 -0.000527861 -0.001028016 -0.006400489 -0.012336278 -0.003336311 0.006204836 0.004964465 0.000489727 0.003832485 0.131804241 0.022619566 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1848.09717293181 -1848.09720314397 -0.000030212157 -1848.09719886025 0.000004283718 -1848.09720365962 -0.000004799371 -1848.09720378011 -0.000000120483 -1848.09720380024 -0.000000020128 -1848.09720380303 -0.000000002791 -1848.09720380333 -0.000000000301 -1848.09720380338 -0.000000000056 -1848.09720380342 -0.000000000031 -1848.09720380 10 1.840712410649e+03 -9.859455131464e+03 3.410041686126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341392 IEndB= 341392 NGot= 939524096 MDV= 939305947 LenX= 939305947 LenY= 939199230 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 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-9.962107 -9.961644 -9.952255 -9.945588 -9.942135 -9.936965 -9.936834 -9.935715 -9.933834 -9.932982 -9.924132 -9.922409 -9.920850 -9.918270 -9.917815 -9.917391 -9.886718 -7.885710 -7.715120 -5.905762 -5.903324 -5.903171 -5.738144 -5.733622 -5.724138 -0.972531 -0.904690 -0.880664 -0.845939 -0.843912 -0.812614 -0.796466 -0.755447 -0.715676 -0.712533 -0.708562 -0.680978 -0.663249 -0.660852 -0.647575 -0.641765 -0.623781 -0.594365 -0.588457 -0.572097 -0.561035 -0.556236 -0.524207 -0.513037 -0.502600 -0.484095 -0.464873 -0.454714 -0.450831 -0.445822 -0.437379 -0.433941 -0.426842 -0.420118 -0.417253 -0.413198 -0.406506 -0.405520 -0.402345 -0.389555 -0.387569 -0.382061 -0.373551 -0.369262 -0.368229 -0.366359 -0.355822 -0.350808 -0.348482 -0.346848 -0.344544 -0.335460 -0.330464 -0.328013 -0.323090 -0.317511 -0.311378 -0.303261 -0.289438 -0.279016 -0.258367 -0.252220 -0.249612 -0.241122 -0.238328 -0.237232 -0.218215 -0.208223 -0.185453 -0.162108 -0.090786 -0.079378 -0.065052 -0.053748 -0.043288 -0.021920 -0.006569 0.000293 0.014857 0.018126 0.048484 0.064089 0.070286 0.073907 0.076530 0.081509 0.086059 0.087594 0.093130 0.102008 0.107219 0.112092 0.114113 0.117449 0.119730 0.122715 0.129343 0.136593 0.139099 0.143287 0.150814 0.154144 0.157531 0.161801 0.164309 0.169105 0.171064 0.174500 0.175875 0.184194 0.192266 0.194124 0.197196 0.206488 0.208083 0.209295 0.215152 0.221657 0.229871 0.233038 0.235326 0.241247 0.246859 0.253658 0.258743 0.266834 0.270995 0.274269 0.283339 0.284655 0.287598 0.293514 0.295249 0.306783 0.312173 0.319798 0.320956 0.323256 0.329895 0.333719 0.336720 0.341326 0.344550 0.351933 0.356870 0.361047 0.361603 0.365051 0.368493 0.371735 0.378890 0.384466 0.386903 0.390777 0.394891 0.400685 0.405226 0.416332 0.421162 0.425399 0.435052 0.439830 0.443570 0.449676 0.452672 0.462680 0.465339 0.475058 0.485593 0.491902 0.496601 0.504217 0.513164 0.530254 0.534894 0.541572 0.557488 0.561106 0.569666 0.576576 0.587560 0.594611 0.603045 0.605572 0.607776 0.609139 0.630997 0.640529 0.650209 0.662037 0.669767 0.692263 0.706759 0.712108 0.716186 0.724471 0.743507 0.750959 0.775455 0.786504 0.799103 0.808398 0.815257 0.833013 0.844975 0.851747 0.865489 0.884189 0.895097 0.901071 0.918061 0.919525 0.930455 0.934827 0.943161 0.948059 0.957230 0.968595 0.973552 0.989385 0.991405 1.007988 1.021070 1.023684 1.033975 1.049779 1.059647 1.069567 1.083401 1.087855 1.096024 1.104052 1.119596 1.125745 1.131572 1.139097 1.147829 1.164055 1.178432 1.189543 1.198870 1.204510 1.231419 1.243016 1.265297 1.273083 1.316217 1.325229 1.339651 1.356795 1.381141 1.413513 1.453144 1.456207 1.462970 1.499481 1.560688 1.604644 5.076529 5.106663 5.118798 5.146151 5.157680 5.246658 7.394257 7.503141 22.260183 22.323286 22.488366 22.501123 22.533057 22.551397 22.556846 22.563008 22.571803 22.579387 22.598476 22.634839 22.646755 22.656349 22.660266 22.680153 22.703238 22.765988 22.779066 31.453075 31.526066 31.566417 41.442584 41.451212 191.637567 191.771955 121.098146 121.095912 29.118814 29.118828 22.046337 22.048765 22.049832 15.955261 15.955781 15.953857 15.952924 15.953910 15.957265 15.959523 15.952338 15.954765 15.954450 15.957233 15.957307 15.954855 15.954599 15.955798 15.957771 15.956043 15.957642 15.956119 18.407018 18.392324 17.468392 17.475538 17.477248 17.452564 17.459596 17.472914 2.559726 1.789985 2.842387 1.922746 1.731509 1.568951 1.618473 1.777924 1.644836 1.585274 1.777361 1.692681 1.471438 2.067007 1.535452 1.665477 1.935862 1.502184 1.545267 1.607544 1.576380 1.609788 1.585331 1.628048 1.448548 1.270699 1.599038 1.473939 1.284254 1.335603 1.439039 1.380130 1.446572 1.322527 1.193279 1.259044 1.398407 1.338260 1.181081 1.287442 2.190626 1.263414 1.417198 1.111931 1.131455 1.407928 1.367840 1.137810 1.223989 1.205905 1.100466 1.392326 1.318345 1.489703 1.225103 1.332331 1.546031 1.248202 1.361004 1.459998 2.012488 1.449369 1.274409 2.200709 2.313077 2.168866 1.574827 1.741065 1.712756 1.737877 2.733525 2.311916 1.486257 1.445346 1.771691 2.489785 2.141529 2.779387 2.614790 2.615217 1.317015 1.337957 1.270142 1.595941 1.555803 1.510176 1.409309 1.370155 1.260688 1.321848 1.337959 1.249957 1.414071 1.295691 1.203914 1.228060 1.356823 1.264859 1.384351 1.172855 1.098162 1.315803 1.278315 1.170791 1.386589 1.187502 1.472736 1.484788 1.427369 1.325193 1.403231 1.571632 1.402562 1.432203 1.389219 1.491798 1.182505 1.414695 1.461570 1.489383 1.252351 1.539560 1.385874 1.434045 1.365592 1.541049 1.554726 1.562294 1.558011 1.352521 1.586890 1.676225 1.440933 1.495887 1.583844 1.563995 1.547096 1.528086 1.865302 1.766804 1.749114 2.268829 1.786167 1.775046 1.937617 2.187753 1.795020 2.024973 2.054735 1.758817 2.035641 1.860645 1.837307 2.060085 1.758385 2.158344 2.222470 2.037112 2.169337 2.127882 2.459901 1.917971 1.741543 2.153159 2.247270 1.965899 2.050447 2.015892 1.975476 2.149437 2.086438 2.185366 2.136991 2.185762 2.211467 2.149562 2.468786 2.268036 2.165699 2.171290 2.955562 2.198261 2.781655 2.507138 2.964335 2.213447 2.296355 2.518343 2.290953 2.313475 2.356264 2.352822 2.335593 2.377412 2.405457 2.496097 2.392152 2.476854 2.446809 2.564912 2.631079 2.496985 2.589850 2.679953 2.656906 2.573394 2.766592 2.743497 2.683535 2.903118 2.941112 2.925957 2.803587 2.938930 2.968482 2.992788 2.918139 2.904035 3.038147 2.921979 2.863554 2.926805 2.749206 2.713000 2.769314 2.853781 2.728828 2.832488 2.783500 2.642302 2.920313 2.725788 2.826420 2.744958 2.911457 2.717968 2.789681 2.785573 2.717745 2.676831 2.854120 2.704974 2.750767 3.127480 2.738680 2.825666 2.904319 3.057577 3.102263 3.087062 3.417150 3.121556 4.521657 3.405222 3.444366 3.694631 4.189572 4.403276 13.882916 13.806631 13.848193 13.870557 13.876862 13.871546 29.753450 29.822805 57.407675 57.408210 57.402665 57.390022 57.407883 57.404460 57.406660 57.397534 57.397570 57.406197 57.396678 57.400332 57.395164 57.395803 57.383626 57.401370 57.399975 57.383688 57.387331 80.072107 80.071227 80.069848 105.854248 105.852606 495.388779 495.370540 1.840712410649D+03 PT13313.200S 2017-04-12T23:56:28.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 0.74090 1.22758 0.97509 1.00621 1.14385 0.42430 1.79991 1.80000 1.79903 0.20803 0.20736 0.20859 0.75264 0.75442 0.73387 0.40842 0.26755 0.40676 0.74103 1.22736 0.97784 1.00643 1.08165 0.85632 1.78941 1.80322 1.80447 0.21161 0.20982 0.20983 0.59368 0.76640 0.77927 0.25387 0.68070 0.73883 1.13254 0.85905 0.95753 1.02174 1.23917 1.11905 1.04678 0.46694 0.37860 0.34123 1.13256 0.85903 0.95930 1.02113 1.15686 1.03997 1.20410 0.39501 0.32817 0.44715 1.15903 0.83114 0.80138 0.76423 0.94521 0.95735 1.21088 0.03188 0.13284 0.43603 1.15942 0.83079 0.83958 0.73487 0.96897 0.95626 1.09226 0.06852 0.12591 0.24693 1.15940 0.83089 0.81928 0.79579 1.18910 0.91101 0.91841 0.44123 0.10520 0.15619 1.17433 0.81400 0.73446 0.54377 0.93168 0.80463 0.87140 0.20155 0.01223 -0.00277 1.17420 0.81409 0.72956 0.66973 0.97068 0.77275 0.93627 0.19054 0.09992 0.15611 1.17430 0.81390 0.75935 0.28737 0.87418 0.88175 0.84586 -0.15199 -0.17372 0.06321 1.17432 0.81395 0.76291 0.26544 0.83674 0.90298 0.85702 -0.04809 -0.18254 0.03135 1.17430 0.81382 0.73749 0.71826 0.87990 0.91074 0.83208 0.07769 0.11502 0.20237 1.17419 0.81426 0.72368 0.70597 0.90923 0.93639 0.88649 0.18715 0.26212 0.16866 1.17424 0.81387 0.74399 0.54618 0.89820 0.93717 0.82219 -0.06950 0.24329 0.21993 1.17428 0.81387 0.73653 0.68795 0.90546 0.88329 0.84315 0.08684 0.07610 0.18412 1.17420 0.81381 0.74096 0.56335 0.87563 0.92815 0.87571 -0.03860 0.07151 0.19551 1.17432 0.81402 0.74985 0.54177 0.90649 0.91603 0.81639 -0.03597 0.17511 0.22676 1.17428 0.81407 0.74853 0.51456 0.91485 0.90775 0.82938 0.02231 0.21111 0.21744 1.17431 0.81400 0.75162 0.52869 0.94587 0.89888 0.80106 0.09329 0.07903 0.16090 1.17422 0.81426 0.73328 0.70115 0.90099 0.95509 0.85166 0.16085 0.26131 0.12701 1.17421 0.81428 0.73142 0.70309 0.84583 0.91816 0.94791 0.12277 0.21587 0.21704 1.17434 0.81405 0.75234 0.52542 0.90325 0.91219 0.81955 -0.01533 0.18511 0.21244 1.17437 0.81409 0.75483 0.51678 0.92427 0.89372 0.81107 0.07823 0.08485 0.20629 1.17434 0.81414 0.75380 0.51024 0.93697 0.89013 0.81180 0.14264 0.04632 0.16667 1.17425 0.81437 0.73465 0.69118 0.95745 0.92545 0.81112 0.19313 0.19776 0.11357 1.17424 0.81435 0.73434 0.69405 0.93669 0.78963 0.96749 0.18681 0.08422 0.22612 0.52662 0.19464 0.52253 0.21216 0.52445 0.23692 0.51589 0.26131 0.51075 0.24284 0.51399 0.24819 0.51531 0.19088 0.51613 0.22702 0.52146 0.25230 0.51358 0.20274 0.51781 0.24007 0.52068 0.27460 0.51643 0.24282 0.51591 0.24506 0.52165 0.28993 0.51716 0.22226 0.51761 0.23408 0.51979 0.24356 0.51948 0.24027 0.51196 0.22297 0.51253 0.23817 0.51678 0.25915 0.51104 0.21618 0.51938 0.26143 0.51185 0.24204 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 S S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 1.135493 0.268254 -0.562622 -0.543279 -0.269978 -0.023512 -0.326501 -0.085283 -0.513851 0.625799 0.585926 -0.461673 -0.768127 -0.329571 -0.391574 -0.200242 -0.284770 -0.354274 -0.247641 -0.679827 -0.690590 -0.283338 -0.258498 -0.247065 -0.612937 -0.607961 0.278745 0.265308 0.238624 0.222803 0.246407 0.237819 0.293818 0.256850 0.226248 0.283675 0.242118 0.204727 0.240745 0.239029 0.188421 0.260574 0.248315 0.236647 0.240249 0.265064 0.249302 0.224071 0.272777 0.219197 0.246110 0.00000 -14.04070 -13.99657 -9.98077 -9.97024 -9.96211 -9.96164 -9.95226 -9.94559 -9.94213 -9.93696 -9.93683 -9.93571 -9.93383 -9.93298 -9.92413 -9.92241 -9.92085 -9.91827 -9.91782 -9.91739 -9.88672 -7.88571 -7.71512 -5.90576 -5.90332 -5.90317 -5.73814 -5.73362 -5.72414 -0.97253 -0.90469 -0.88066 -0.84594 -0.84391 -0.81261 -0.79647 -0.75545 -0.71568 -0.71253 -0.70856 -0.68098 -0.66325 -0.66085 -0.64758 -0.64177 -0.62378 -0.59437 -0.58846 -0.57210 -0.56104 -0.55624 -0.52421 -0.51304 -0.50260 -0.48409 -0.46487 -0.45471 -0.45083 -0.44582 -0.43738 -0.43394 -0.42684 -0.42012 -0.41725 -0.41320 -0.40651 -0.40552 -0.40235 -0.38955 -0.38757 -0.38206 -0.37355 -0.36926 -0.36823 -0.36636 -0.35582 -0.35081 -0.34848 -0.34685 -0.34454 -0.33546 -0.33046 -0.32801 -0.32309 -0.31751 -0.31138 -0.30326 -0.28944 -0.27902 -0.25837 -0.25222 -0.24961 -0.24112 -0.23833 -0.23723 -0.21822 -0.20822 -0.18545 -0.16211 -0.09079 -0.07938 -0.06505 -0.05375 -0.04329 -0.02192 -0.00657 0.00029 0.01486 0.01813 0.04848 0.06409 0.07029 0.07391 0.07653 0.08151 0.08606 0.08759 0.09313 0.10201 0.10722 0.11209 0.11411 0.11745 0.11973 0.12272 0.12934 0.13659 0.13910 0.14329 0.15081 0.15414 0.15753 0.16180 0.16431 0.16911 0.17106 0.17450 0.17588 0.18419 0.19227 0.19412 0.19720 0.20649 0.20808 0.20929 0.21515 0.22166 0.22987 0.23304 0.23533 0.24125 0.24686 0.25366 0.25874 0.26683 0.27099 0.27427 0.28334 0.28466 0.28760 0.29351 0.29525 0.30678 0.31217 0.31980 0.32096 0.32326 0.32989 0.33372 0.33672 0.34133 0.34455 0.35193 0.35687 0.36105 0.36160 0.36505 0.36849 0.37173 0.37889 0.38447 0.38690 0.39078 0.39489 0.40068 0.40523 0.41633 0.42116 0.42540 0.43505 0.43983 0.44357 0.44968 0.45267 0.46268 0.46534 0.47506 0.48559 0.49190 0.49660 0.50422 0.51316 0.53025 0.53489 0.54157 0.55749 0.56111 0.56967 0.57658 0.58756 0.59461 0.60305 0.60557 0.60778 0.60914 0.63100 0.64053 0.65021 0.66204 0.66977 0.69226 0.70676 0.71211 0.71619 0.72447 0.74351 0.75096 0.77546 0.78650 0.79910 0.80840 0.81526 0.83301 0.84498 0.85175 0.86549 0.88419 0.89510 0.90107 0.91806 0.91953 0.93046 0.93483 0.94316 0.94806 0.95723 0.96860 0.97355 0.98939 0.99141 1.00799 1.02107 1.02368 1.03397 1.04978 1.05965 1.06957 1.08340 1.08785 1.09602 1.10405 1.11960 1.12574 1.13157 1.13910 1.14783 1.16406 1.17843 1.18954 1.19887 1.20451 1.23142 1.24302 1.26530 1.27308 1.31622 1.32523 1.33965 1.35680 1.38114 1.41351 1.45314 1.45621 1.46297 1.49948 1.56069 1.60464 5.07653 5.10666 5.11880 5.14615 5.15768 5.24666 7.39426 7.50314 22.26018 22.32329 22.48837 22.50112 22.53306 22.55140 22.55685 22.56301 22.57180 22.57939 22.59848 22.63484 22.64675 22.65635 22.66027 22.68015 22.70324 22.76599 22.77907 31.45307 31.52607 31.56642 41.44258 41.45121 191.63757 191.77195 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 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273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 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 0.74105 1.22734 0.97825 1.00484 1.13565 0.61193 1.79670 1.79636 1.79745 0.20932 0.20814 0.20968 0.69603 0.70312 0.69754 0.44651 0.29350 0.47595 0.74105 1.22732 0.97831 1.00678 1.08042 0.88247 1.78866 1.80873 1.79789 0.21209 0.20915 0.21115 0.57856 0.83368 0.69083 0.26971 0.83945 0.59651 1.13285 0.85890 0.97891 1.01576 1.22281 0.97548 1.06599 0.49588 0.37960 0.41995 1.13287 0.85889 0.98010 1.01798 1.14153 0.93298 1.18658 0.44592 0.35087 0.48206 1.15909 0.83110 0.80368 0.78137 0.94244 0.94401 1.20565 0.05422 0.12035 0.44083 1.15932 0.83103 0.82455 0.72239 0.95311 0.93784 1.13642 0.08865 0.12037 0.31509 1.15980 0.83046 0.85814 0.82857 1.03735 0.90234 0.94923 0.35837 0.09290 0.21788 1.17441 0.81404 0.73058 0.57374 0.92141 0.79090 0.85974 0.16519 0.02131 0.00009 1.17431 0.81414 0.73039 0.67388 0.95665 0.75365 0.92508 0.20074 0.06017 0.16153 1.17436 0.81391 0.76088 0.32637 0.86277 0.86819 0.84655 -0.11833 -0.10120 0.01788 1.17437 0.81395 0.76217 0.31575 0.82724 0.87293 0.87340 0.00030 -0.06902 -0.06294 1.17439 0.81386 0.73827 0.68399 0.86279 0.89781 0.82276 0.11522 0.14183 0.16057 1.17423 0.81429 0.72351 0.70549 0.90667 0.93258 0.87505 0.19422 0.23902 0.15894 1.17429 0.81391 0.74672 0.55136 0.88847 0.92869 0.82593 -0.04600 0.22134 0.22100 1.17438 0.81387 0.73851 0.66841 0.88253 0.88294 0.82130 0.11950 0.13435 0.11619 1.17444 0.81381 0.74381 0.63508 0.81363 0.90964 0.84570 -0.00855 0.02011 0.17770 1.17437 0.81403 0.75277 0.54981 0.89451 0.90845 0.81320 -0.05169 0.17334 0.23428 1.17434 0.81409 0.75014 0.53088 0.89719 0.89345 0.83753 0.02166 0.22499 0.18478 1.17435 0.81405 0.75143 0.54914 0.93277 0.88701 0.80485 0.11723 0.08230 0.16155 1.17429 0.81432 0.73295 0.69723 0.85632 0.94757 0.87208 0.14116 0.23564 0.15625 1.17427 0.81436 0.73142 0.70088 0.85873 0.88708 0.93519 0.14818 0.17988 0.20940 1.17438 0.81407 0.75412 0.53658 0.88396 0.89091 0.84041 -0.00207 0.18474 0.18458 1.17441 0.81413 0.75473 0.53478 0.89739 0.86609 0.84203 0.09123 0.07782 0.18407 1.17440 0.81418 0.75395 0.52897 0.91066 0.86968 0.82981 0.15609 0.09014 0.12286 1.17426 0.81439 0.73416 0.69892 0.93488 0.88904 0.86242 0.20052 0.16459 0.14685 1.17426 0.81438 0.73406 0.69939 0.92459 0.81802 0.94312 0.19958 0.10082 0.20669 0.51966 0.23614 0.51529 0.24905 0.51593 0.25084 0.51153 0.28871 0.50879 0.25561 0.50826 0.25270 0.50700 0.17571 0.51225 0.22742 0.51643 0.23752 0.50820 0.20758 0.51480 0.25511 0.51050 0.29512 0.51218 0.26088 0.51232 0.26274 0.51131 0.29815 0.51426 0.25024 0.51368 0.23642 0.51530 0.25312 0.51484 0.24918 0.50576 0.21916 0.50660 0.24360 0.50906 0.27831 0.50673 0.22090 0.50834 0.28395 0.50647 0.24366 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 S S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.970633 0.247230 -0.546130 -0.529789 -0.282751 -0.088771 -0.235038 -0.051393 -0.450546 0.548626 0.491841 -0.411493 -0.723984 -0.325706 -0.351994 -0.125374 -0.263083 -0.329069 -0.274681 -0.627810 -0.639388 -0.261680 -0.236683 -0.250738 -0.620020 -0.614918 0.244201 0.235658 0.233232 0.199761 0.235597 0.239041 0.317292 0.260334 0.246052 0.284227 0.230094 0.194379 0.226942 0.224946 0.190542 0.235502 0.249898 0.231579 0.235978 0.275082 0.249792 0.212626 0.272375 0.207706 0.249871 0.00000 -1.78373962e+00 -7.27018147e-01 1.50981638e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5338 -1.8479 3.8376 6.2207 -174.5444 -162.9064 -180.0163 -2.7866 29.7217 9.0730 -2.0554 9.5826 -7.5273 -2.7866 29.7217 9.0730 -185.8079 -13.8981 -20.0953 -34.6811 -6.4094 75.9253 -36.2635 -6.5577 -0.9570 7.4177 -9462.6626 -4431.4157 -1421.3026 -154.7166 762.4713 152.2266 62.9412 162.2046 -74.4103 -2280.4478 -1874.8383 -1039.4119 51.8203 57.6335 70.9850 0 -1848.0972038 6.428E-9 3.486E-5 -1.5281204,7.1244629,-5.5963424,-2.0717347,22.097373,6.7455259 C01 [X(C19H25N3O2S2)] -1.7837396 -0.7270181 1.5098164 @ -0.000066207 0.000106315 -0.000068803 -0.000015469 -0.000027161 0.000009338 0.000020694 0.000033685 0.000024949 -0.000047086 -0.000081707 0.000033196 0.000001401 0.000043133 -0.000001523 -0.000026157 0.000003447 -0.000075447 0.000086807 -0.000002024 -0.000123746 -0.000001422 -0.000029697 0.000019809 0.000014880 -0.000034571 0.000004982 0.000010778 -0.000085764 -0.000056775 -0.000030489 -0.000019822 -0.000015264 0.000042822 0.000097153 0.000036831 -0.000009857 0.000008894 0.000030541 -0.000051152 -0.000011616 0.000023014 -0.000016204 0.000073947 0.000052429 0.000135885 -0.000018111 -0.000033591 -0.000034658 -0.000004702 -0.000001865 0.000012325 -0.000015589 -0.000007258 -0.000023407 -0.000005629 -0.000017105 -0.000047667 -0.000004361 0.000051783 0.000081728 0.000036498 0.000038925 0.000011831 -0.000021409 -0.000013199 -0.000000030 -0.000017299 -0.000008054 -0.000020990 0.000013437 0.000010219 0.000016312 0.000047455 0.000090963 -0.000070567 -0.000068906 0.000109924 0.000023461 0.000005619 -0.000011964 0.000011585 0.000001336 -0.000008573 -0.000010414 -0.000007390 -0.000008821 -0.000010287 0.000004480 -0.000000323 0.000011477 -0.000005136 0.000001735 -0.000005813 0.000005109 0.000006999 -0.000002705 -0.000008371 0.000005900 0.000001035 0.000003081 0.000003755 0.000008077 -0.000006687 0.000005670 0.000014187 0.000010791 -0.000004467 0.000011208 0.000008998 0.000007880 -0.000008339 -0.000001777 -0.000021018 0.000022784 -0.000022193 -0.000003040 0.000003133 -0.000024556 -0.000001092 -0.000019522 0.000002261 -0.000026887 -0.000006098 -0.000002809 0.000013643 0.000000972 0.000005785 0.000012896 -0.000013082 -0.000001445 -0.000000503 -0.000010055 0.000001313 -0.000001119 -0.000004490 0.000006430 -0.000012128 0.000001361 -0.000011113 -0.000015024 -0.000017694 0.000004457 -0.000004049 0.000007010 -0.000006451 -0.000023311 -0.000000204 0.000020618 -0.000008503 0.000018314 0.000002054 -0.000021929 366.3521999999997 AuxInfo=1/0/N:13,20,21,25,26,23,24,18,22,19,17,14,9,8,16,11,10,15,12,6,7,5,3,4,2,1/E:(2,3)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51SSO1O1NNNCCC3C3C3CC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s5s8;s5;s5;s2s10;s8;s10;s2s11;s1s14;s12;s11;s16s17;s6;s6;s15;s18;s22s23;s7;s7;s8;s9;s9;s13;s13;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000003089 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H25N3O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.3521999999997 0 1 AuxInfo=1/0/N:13,20,21,25,26,23,24,18,22,19,17,14,9,8,16,11,10,15,12,6,7,5,3,4,2,1/E:(2,3)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51SSO1O1NNNCCC3C3C3CC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s5s8;s5;s5;s2s10;s8;s10;s2s11;s1s14;s12;s11;s16s17;s6;s6;s15;s18;s22s23;s7;s7;s8;s9;s9;s13;s13;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4863.inp" -scrdir="/scratch/" chk=000003089-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000003089 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 32 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000058 0.063833 0.015186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.798369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2760.6037815572 326 748 326 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H25N3O2S2 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 0 366.3521999999997 AuxInfo=1/0/N:13,20,21,25,26,23,24,18,22,19,17,14,9,8,16,11,10,15,12,6,7,5,3,4,2,1/E:(2,3)(4,5)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:51SSO1O1NNNCCC3C3C3CC3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;s6;s5s8;s5;s5;s2s10;s8;s10;s2s11;s1s14;s12;s11;s16s17;s6;s6;s15;s18;s22s23;s7;s7;s8;s9;s9;s13;s13;s13;s14;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2417962 0.1244288 0.0959811 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= 114145 LenC2= 19465 LenP2D= 58341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 4.57D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 313 313 313 313 313 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1847.30692804779 -1846.90974392548 0.397184122304 -1847.43181799382 -0.522074068340 -1846.34870864639 1.083109347432 -1847.95804161300 -1.609332966613 -1847.85007617132 0.107965441681 -1847.94746264263 -0.097386471308 -1848.09383847199 -0.146375829364 -1848.09522801484 -0.001389542847 -1848.09666109966 -0.001433084823 -1848.09672887518 -0.000067775518 -1848.09674536563 -0.000016490450 -1848.09716162849 -0.000416262852 -1848.09716052883 0.000001099659 -1848.09716212447 -0.000001595643 -1848.09716237063 -0.000000246164 -1848.09716265811 -0.000000287480 -1848.09716267937 -0.000000021261 -1848.09716268129 -0.000000001920 -1848.09716268146 -0.000000000168 -1848.09716268140 0.000000000066 -1848.09716268145 -0.000000000053 -1848.09716268 22 1.840712693256e+03 -9.859455519944e+03 3.410041882449e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350263. IVT= 342584 IEndB= 342584 NGot= 2818572288 MDV= 1397704754 LenX= 1397704754 LenY= 1397598037 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438022740. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 8.65D+02 1.01D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.96D+02 3.04D+00. 153 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 9.50D-01 1.07D-01. 153 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 4.66D-04 1.24D-03. 102 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 6.39D-08 1.86D-05. 10 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 7.55D-12 3.85D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.20D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 727 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.626 -7.109 275.606 -21.022 -27.828 203.461 699.141 9.077 566.717 -35.755 -101.440 420.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6481.500S 2017-04-13T00:10:09.000+02:00 -88.29444 -88.11371 -18.76412 -18.76365 -14.05410 -14.04070 -13.99657 -9.98077 -9.97024 -9.96210 -9.96164 -9.95225 -9.94559 -9.94214 -9.93696 -9.93683 -9.93571 -9.93383 -9.93299 -9.92413 -9.92241 -9.92085 -9.91827 -9.91781 -9.91739 -9.88672 -7.88571 -7.71512 -5.90576 -5.90332 -5.90317 -5.73814 -5.73362 -5.72413 -0.97253 -0.90469 -0.88066 -0.84594 -0.84391 -0.81261 -0.79646 -0.75544 -0.71567 -0.71253 -0.70856 -0.68098 -0.66325 -0.66085 -0.64757 -0.64176 -0.62378 -0.59436 -0.58846 -0.57210 -0.56103 -0.55623 -0.52421 -0.51304 -0.50259 -0.48409 -0.46487 -0.45471 -0.45083 -0.44582 -0.43738 -0.43394 -0.42684 -0.42012 -0.41725 -0.41320 -0.40651 -0.40552 -0.40234 -0.38955 -0.38757 -0.38206 -0.37355 -0.36926 -0.36823 -0.36636 -0.35582 -0.35081 -0.34848 -0.34685 -0.34454 -0.33546 -0.33046 -0.32801 -0.32309 -0.31751 -0.31138 -0.30326 -0.28944 -0.27901 -0.25837 -0.25222 -0.24961 -0.24112 -0.23833 -0.23723 -0.21822 -0.20822 -0.18545 -0.16211 -0.09078 -0.07938 -0.06505 -0.05375 -0.04329 -0.02192 -0.00656 0.00030 0.01485 0.01812 0.04849 0.06409 0.07029 0.07391 0.07653 0.08152 0.08606 0.08760 0.09313 0.10201 0.10722 0.11210 0.11412 0.11745 0.11973 0.12272 0.12934 0.13659 0.13911 0.14328 0.15082 0.15415 0.15754 0.16180 0.16431 0.16911 0.17106 0.17451 0.17588 0.18420 0.19227 0.19413 0.19719 0.20649 0.20810 0.20930 0.21515 0.22166 0.22987 0.23304 0.23532 0.24125 0.24686 0.25366 0.25874 0.26685 0.27100 0.27429 0.28335 0.28466 0.28758 0.29351 0.29527 0.30678 0.31217 0.31981 0.32095 0.32327 0.32991 0.33373 0.33672 0.34132 0.34455 0.35193 0.35687 0.36106 0.36162 0.36507 0.36850 0.37174 0.37889 0.38448 0.38691 0.39078 0.39491 0.40069 0.40523 0.41634 0.42117 0.42541 0.43506 0.43986 0.44358 0.44969 0.45268 0.46268 0.46534 0.47504 0.48559 0.49191 0.49661 0.50423 0.51318 0.53026 0.53490 0.54158 0.55747 0.56112 0.56966 0.57658 0.58756 0.59461 0.60305 0.60557 0.60778 0.60915 0.63099 0.64052 0.65022 0.66204 0.66977 0.69226 0.70675 0.71210 0.71619 0.72445 0.74350 0.75096 0.77546 0.78651 0.79912 0.80841 0.81527 0.83302 0.84497 0.85173 0.86550 0.88419 0.89511 0.90106 0.91806 0.91952 0.93046 0.93482 0.94316 0.94806 0.95724 0.96859 0.97356 0.98937 0.99141 1.00799 1.02107 1.02369 1.03398 1.04978 1.05965 1.06957 1.08341 1.08785 1.09602 1.10405 1.11960 1.12574 1.13159 1.13910 1.14783 1.16405 1.17843 1.18953 1.19886 1.20451 1.23142 1.24299 1.26530 1.27309 1.31622 1.32523 1.33964 1.35679 1.38115 1.41353 1.45314 1.45620 1.46296 1.49948 1.56069 1.60466 5.07653 5.10666 5.11881 5.14616 5.15770 5.24669 7.39427 7.50316 22.26019 22.32329 22.48837 22.50112 22.53306 22.55140 22.55685 22.56301 22.57180 22.57939 22.59848 22.63484 22.64676 22.65635 22.66027 22.68015 22.70324 22.76599 22.77907 31.45308 31.52607 31.56642 41.44258 41.45122 191.63757 191.77196 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 S S O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.970427 0.247291 -0.546101 -0.529752 -0.282641 -0.088880 -0.234903 -0.051296 -0.450534 0.548460 0.491716 -0.411460 -0.723939 -0.325684 -0.351814 -0.125373 -0.263110 -0.329061 -0.274619 -0.627705 -0.639368 -0.261672 -0.236701 -0.250744 -0.620223 -0.614954 0.244174 0.235631 0.233229 0.199747 0.235578 0.239024 0.317276 0.260338 0.246028 0.284237 0.230065 0.194353 0.226933 0.224947 0.190545 0.235492 0.249890 0.231575 0.235980 0.275134 0.249832 0.212668 0.272376 0.207702 0.249881 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 S S O O N N N C C C C C C C C C C C C C C C C C C C 0.970427 0.247291 -0.546101 -0.529752 -0.282641 -0.088880 -0.234903 0.192879 0.018326 0.548460 0.491716 -0.411460 -0.049589 -0.008407 -0.351814 -0.125373 -0.002772 -0.083033 0.009618 0.023647 0.011616 -0.011781 -0.005126 -0.014763 0.117410 0.115005 0.00000 1.77466475e+00 7.66031007e-01 1.50126389e+00 3.99626417e+02 -7.10924064e+00 2.75605781e+02 -2.10224411e+01 -2.78276468e+01 2.03461379e+02 -11.5938 -2.7263 -0.0015 0.0002 0.0019 1.8375 15.2566 27.3718 35.2715 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3337 27.2201 35.2132 37.2300 53.4745 59.1456 66.3204 77.4598 97.4784 104.9875 122.0445 139.5207 172.3696 187.4964 196.3456 201.6801 207.0196 210.3203 220.8778 229.4194 232.0486 240.4771 250.5365 265.0900 279.8378 297.7707 302.2696 321.6926 335.3212 350.1678 355.4368 385.9496 387.3663 406.0772 413.3160 427.4322 431.4117 440.7959 448.0401 461.1455 490.2705 506.8827 530.0177 539.4048 586.7076 599.7147 625.4469 665.0825 679.7297 716.8679 728.8629 751.7677 753.6030 778.1863 807.8244 817.4912 841.3913 848.9882 859.7900 867.7868 893.8754 928.8229 936.5156 945.7811 952.6203 973.8591 975.3058 1016.7851 1019.4409 1024.9005 1041.2637 1041.3502 1065.0383 1077.0713 1080.5604 1086.1869 1086.5885 1109.2573 1110.5724 1123.5965 1126.7194 1136.1222 1142.5597 1175.4773 1176.6999 1202.0884 1208.9817 1232.4849 1241.2418 1252.4711 1273.0245 1278.6150 1308.5205 1324.3330 1342.6647 1364.6922 1375.5591 1382.9249 1386.6989 1403.8942 1408.7502 1416.7711 1424.4183 1428.5490 1444.3043 1450.6787 1454.5720 1457.0657 1464.9439 1466.1164 1468.1596 1470.3731 1474.4712 1478.6943 1480.0850 1486.3509 1487.8893 1496.1784 1544.5430 1578.2809 1582.3960 1609.3660 2857.0981 2868.0246 2912.9022 2919.0354 2958.3390 2986.5274 2994.1685 3012.0988 3019.6155 3038.8826 3040.2597 3072.8604 3076.4823 3080.8650 3088.3581 3095.5891 3097.7657 3099.5912 3135.7540 3144.8230 3151.2687 3158.7616 3161.7359 3173.0534 3176.3638 4.3115 4.1640 3.2798 4.5048 4.1457 3.8874 3.3509 3.1544 4.9691 4.3709 3.4107 4.0154 3.9959 1.7891 1.5709 3.5284 1.7958 2.9439 1.2622 2.9456 1.0758 4.1332 1.6325 3.0196 3.2921 3.4371 4.1541 3.5012 3.5901 3.6542 5.9942 3.4378 4.1647 4.2505 7.0190 5.0483 3.1057 3.4208 3.4911 5.5738 5.9628 3.1155 3.7062 5.5473 6.1804 5.9343 5.2137 6.4677 6.3961 4.3662 3.9618 3.9303 1.3458 3.9833 10.2274 1.3661 2.3721 1.4786 4.3340 2.6150 1.3633 1.5238 1.5692 1.3709 14.4880 2.0164 1.3171 1.4386 6.2335 6.7101 2.3009 1.4767 2.2658 1.8253 1.2488 3.3913 1.2638 1.9961 1.6826 1.8664 1.7057 1.4373 1.4221 1.0655 5.1618 2.3851 1.6655 1.7211 1.9936 1.4386 2.4544 1.7636 1.9199 1.3579 1.5198 1.3488 6.1788 3.6099 1.3980 1.1357 3.5132 1.1405 1.1469 2.2753 1.1457 2.6341 1.0576 1.0555 1.0605 1.0686 1.3345 1.0951 1.4855 1.0590 1.0715 1.0547 1.1287 1.0587 6.3246 6.6237 7.5262 7.4854 1.0576 1.0578 1.0475 1.0462 1.0687 1.0387 1.0809 1.0727 1.0737 1.0862 1.0854 1.0997 1.0957 1.0944 1.0972 1.0984 1.0990 1.1004 1.0852 1.0901 1.0892 1.0938 1.0906 1.1007 1.0960 0.0005 0.0018 0.0024 0.0037 0.0070 0.0080 0.0087 0.0112 0.0278 0.0284 0.0299 0.0461 0.0699 0.0371 0.0357 0.0846 0.0453 0.0767 0.0363 0.0913 0.0341 0.1408 0.0604 0.1250 0.1519 0.1796 0.2236 0.2135 0.2378 0.2640 0.4462 0.3017 0.3682 0.4130 0.7065 0.5434 0.3406 0.3916 0.4129 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