Gaussian 09 GINC-KIMIK2124 CBGUSER 000090827 EM64L-G09RevD.01 20-Jun-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 407.74339999999967 0 1 AuxInfo=1/0/N:31,30,27,28,23,24,21,22,25,26,14,15,18,19,6,7,8,9,10,12,17,16,29,11,20,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3/rA:60ClOONNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s2;s11;s11;s13;s13;s14;s15;s3s18s19;s16;s16;s17;s17;s21;s22;s23;s24;s1s25s26;s27s28;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23289.inp" -scrdir="/scratch/" chk=000090827.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090827 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 35 16 16 14 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 31 31 31 29 12 13 20 31 6 7 10 8 9 11 8 32 33 9 34 35 36 37 38 39 12 40 41 14 15 42 43 16 17 44 18 45 19 46 21 22 23 24 20 47 20 48 25 49 26 50 27 51 28 52 29 53 29 54 30 55 30 56 57 58 59 60 1.7209 1.4216 1.4211 1.3609 1.4268 1.4679 1.4682 1.4624 1.4661 1.4683 1.3993 1.5307 1.0968 1.0985 1.5304 1.0983 1.093 1.0972 1.0976 1.0979 1.0962 1.5204 1.0978 1.0983 1.4093 1.4092 1.0939 1.0921 1.5165 1.5146 1.1003 1.3949 1.0871 1.3948 1.0878 1.3824 1.3826 1.3835 1.3834 1.395 1.0865 1.395 1.0846 1.3949 1.0857 1.3948 1.0858 1.3948 1.0858 1.3949 1.0861 1.3949 1.087 1.3949 1.087 1.3947 1.0861 1.3949 1.0861 1.0861 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 12 20 6 6 7 8 8 9 4 4 4 8 8 32 4 4 4 9 9 34 5 5 5 6 6 36 5 5 5 7 7 38 4 4 4 12 12 40 5 5 14 2 2 2 10 10 42 2 2 2 16 16 17 11 11 18 11 11 19 13 13 21 13 13 23 14 14 20 15 15 20 3 3 18 16 16 25 16 16 26 17 17 27 17 17 28 21 21 29 22 22 29 23 23 30 24 24 30 1 1 25 27 27 28 3 3 3 58 58 59 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 13 31 7 10 10 9 11 11 8 32 33 32 33 33 9 34 35 34 35 35 6 36 37 36 37 37 7 38 39 38 39 39 12 40 41 40 41 41 14 15 15 10 42 43 42 43 43 16 17 44 17 44 44 18 45 45 19 46 46 21 22 22 23 24 24 20 47 47 20 48 48 18 19 19 25 49 49 26 50 50 27 51 51 28 52 52 29 53 53 29 54 54 30 55 55 30 56 56 25 26 26 28 57 57 58 59 60 59 60 60 111.5284 117.0782 109.8871 110.5379 110.5281 115.6365 119.7372 118.0271 111.0724 110.0628 110.6416 108.1619 109.4965 107.2985 111.0216 110.89 112.337 109.6983 104.9339 107.741 110.5522 110.6775 109.8549 108.0799 109.6205 107.9981 110.5373 109.1389 111.5949 110.1976 108.1711 107.1411 110.6705 110.036 111.9029 108.1201 109.8924 106.0512 120.9793 121.0139 118.0068 108.7432 105.9462 114.6383 111.002 108.5391 107.9717 111.785 110.0857 106.1445 112.8947 106.8788 108.7303 121.0024 121.0894 117.9036 120.998 120.2394 118.7583 119.1089 119.1062 121.7849 119.1632 119.1785 121.6583 119.9907 119.6957 120.3134 120.0054 116.1743 123.82 119.9902 120.0131 119.9967 119.1078 121.6065 119.2849 119.1144 122.0684 118.8144 119.1708 121.5409 119.2873 119.1664 122.5018 118.3024 120.0032 119.1943 120.8025 119.9934 119.2085 120.7979 120.0027 120.0074 119.9899 120.001 120.0139 119.9836 120.0026 120.0011 119.9963 120.0008 120.0105 119.9887 107.1663 111.558 111.5501 106.9746 106.964 112.2731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 13 13 13 12 12 12 31 31 20 20 20 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 4 4 4 40 40 40 41 41 41 5 5 15 15 5 5 14 14 2 2 17 17 44 44 2 2 16 16 44 44 11 11 45 45 11 11 46 46 13 13 22 22 13 13 21 21 13 13 24 24 13 13 23 23 14 14 47 47 15 15 48 48 16 16 49 49 16 16 50 50 17 17 51 51 17 17 52 52 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 56 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 12 12 12 13 13 13 20 20 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 10 42 43 16 17 44 18 19 58 59 60 8 32 33 8 32 33 9 34 35 9 34 35 12 40 41 12 40 41 6 36 37 6 36 37 7 38 39 7 38 39 14 15 14 15 5 36 37 5 36 37 5 36 37 5 38 39 5 38 39 5 38 39 2 42 43 2 42 43 2 42 43 18 45 18 45 19 46 19 46 21 22 21 22 21 22 23 24 23 24 23 24 20 47 20 47 20 48 20 48 25 49 25 49 26 50 26 50 27 51 27 51 28 52 28 52 3 19 3 19 3 18 3 18 29 53 29 53 29 54 29 54 30 55 30 55 30 56 30 56 1 26 1 26 1 25 1 25 28 57 28 57 27 57 27 57 179.9992 60.621 -58.3316 -173.6786 60.0057 -57.4974 -179.9298 -0.0024 -179.9812 -63.1999 63.2546 -60.0156 -179.774 61.8112 177.726 57.9676 -60.4472 60.0417 -62.1788 177.1953 -177.6941 60.0854 -60.5405 -176.3499 -56.9165 60.718 61.7684 -178.7983 -61.1638 -49.5816 -169.3016 71.5272 159.4456 39.7256 -79.4456 49.6284 -71.7222 170.056 -158.8808 79.7685 -38.4533 30.3327 -149.7069 -119.9595 60.0009 53.7703 175.0418 -67.4776 174.655 -64.0735 53.4071 -68.7219 52.5496 170.0302 -53.8103 66.9114 -176.2636 69.1002 -170.1781 -53.353 -175.4033 -54.6816 62.1435 179.2573 -64.573 53.9386 58.6765 174.8462 -66.6422 -56.6512 59.5185 178.0302 179.9587 0.7562 -0.0028 -179.2053 -179.9514 0.81 0.0102 -179.2284 149.9536 -29.9967 -85.279 94.7707 34.2196 -145.7307 -149.9769 29.9985 84.335 -95.6896 -34.0892 145.8863 -0.0029 -179.8417 179.2243 -0.6144 -0.0119 -179.8363 179.2378 -0.5867 -179.9462 -0.2787 0.0026 179.6702 179.9528 -0.6533 0.0039 179.3978 179.9849 0.3545 0.0101 -179.6203 -179.9834 2.0215 -0.0086 -178.0037 179.9288 0.0014 -0.2335 179.8392 -179.9215 0.0059 -0.1111 179.8163 -0.0143 179.9212 -179.6897 0.2458 0.0013 179.8632 -179.4125 0.4494 -0.0045 -179.9441 179.6343 -0.3053 0.0015 -179.5484 178.0811 -1.4688 179.9825 0.0196 0.048 -179.9149 -179.9759 -0.013 0.1645 -179.8726 -0.0023 179.9098 179.9372 -0.1507 0.0038 -179.9083 179.5539 -0.3582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 339 360 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 60 60 60 1.00e+00 60 T 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= 30876 NPrTT= 155583 LenC2= 21621 LenP2D= 64587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 4.80D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 339 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00178 0.00270 0.00506 0.00640 0.00744 0.00981 0.01100 0.01259 0.01343 0.01401 0.01533 0.01658 0.01689 0.01943 0.02007 0.02055 0.02112 0.02124 0.02150 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02165 0.02176 0.02182 0.02190 0.02191 0.02202 0.02218 0.02230 0.02248 0.02254 0.02278 0.02310 0.02377 0.02857 0.04315 0.04460 0.04596 0.04867 0.05475 0.05623 0.05669 0.05760 0.05788 0.06059 0.06159 0.06173 0.06619 0.07882 0.08775 0.08944 0.09010 0.09075 0.09095 0.09158 0.09216 0.09922 0.09993 0.10675 0.11129 0.12664 0.12749 0.13633 0.14698 0.15580 0.15769 0.15889 0.15954 0.15986 0.15998 0.15999 0.16000 0.16002 0.16004 0.16010 0.16017 0.16021 0.16038 0.16042 0.16094 0.16944 0.17991 0.19572 0.20884 0.21177 0.21416 0.21664 0.21973 0.21991 0.22009 0.22045 0.22172 0.22243 0.22995 0.23391 0.23829 0.24094 0.24698 0.24714 0.25031 0.25665 0.27253 0.28052 0.28774 0.29610 0.30318 0.30514 0.31159 0.32610 0.32686 0.32926 0.33734 0.33814 0.33844 0.33894 0.33932 0.33937 0.33980 0.33990 0.34091 0.34145 0.34207 0.34210 0.34328 0.34485 0.34570 0.34641 0.34934 0.35124 0.35164 0.35188 0.35227 0.35251 0.35269 0.35272 0.35285 0.35301 0.35336 0.35396 0.35751 0.35921 0.36145 0.37237 0.38181 0.40955 0.41652 0.41828 0.42303 0.42504 0.42661 0.42841 0.43181 0.43634 0.45486 0.45620 0.46357 0.46424 0.46502 0.46518 0.46717 0.47038 0.47089 0.47738 0.48179 0.48652 0.50626 0.52983 RFO step: Lambda=-1.01301922D-08. 1 2 3 0.00161242 0.00000105 0.00000000 0.00000050 0.00000006 0.00000006 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 R56 R57 R58 R59 R60 R61 R62 R63 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.45367 2.77878 2.79087 2.66576 2.76166 2.80030 2.80249 2.80165 2.78834 2.80231 2.69516 2.90945 2.08910 2.11625 2.90416 2.11682 2.08789 2.08678 2.10940 2.10711 2.08135 2.90208 2.08850 2.11080 2.70004 2.69049 2.10248 2.09227 2.89412 2.89132 2.10975 2.65878 2.06645 2.66605 2.06906 2.67896 2.67485 2.67379 2.68044 2.67112 2.06861 2.67650 2.06849 2.66786 2.07075 2.67179 2.06476 2.67355 2.07466 2.66547 2.07111 2.66114 2.06696 2.65829 2.06732 2.67001 2.07061 2.67698 2.07088 2.07075 2.07922 2.09480 2.09465 1.97851 2.04241 1.90945 1.97653 1.97556 1.96325 2.06843 2.06981 1.93505 1.89993 1.94654 1.89807 1.89617 1.88691 1.92535 1.93897 1.90954 1.90420 1.89988 1.88506 1.93623 1.90228 1.94704 1.88730 1.90066 1.88879 1.93712 1.92707 1.91721 1.89720 1.90172 1.88244 1.93844 1.89933 1.96419 1.88517 1.90615 1.86761 2.12858 2.10932 2.04476 1.85850 1.91102 1.93762 1.94601 1.91949 1.89162 1.86797 1.94904 1.88738 1.98283 1.89185 1.88213 2.11742 2.10375 2.06185 2.12525 2.09476 2.06279 2.09124 2.11415 2.07703 2.10536 2.09787 2.07977 2.10448 2.10797 2.07063 2.09451 2.07413 2.11442 2.02149 2.18189 2.07981 2.11158 2.09296 2.07858 2.10753 2.07536 2.10026 2.10522 2.08680 2.09117 2.10095 2.07959 2.10264 2.07038 2.10915 2.10364 2.07419 2.10729 2.10171 2.09285 2.09442 2.09591 2.09765 2.09295 2.09258 2.07734 2.08020 2.12563 2.08990 2.09672 2.09656 1.83766 1.94576 1.94622 1.91266 1.91235 1.90792 3.10753 1.00136 -1.08656 -2.95249 1.15049 -0.91759 -3.14112 0.00155 -3.13440 -1.06170 1.07620 -1.03666 -3.12388 1.07885 3.02507 0.93785 -1.14260 1.04208 -1.07188 3.13164 -3.01911 1.15012 -0.92955 -2.66586 -0.59284 1.47409 1.43100 -2.77916 -0.71223 -0.92381 -2.99997 1.19860 2.83709 0.76092 -1.32369 0.93518 -1.16988 3.03938 -2.82625 1.35187 -0.72205 0.07546 -3.03031 -2.40903 0.76838 0.97573 3.06089 -1.17363 3.06406 -1.13396 0.91470 -1.16920 0.91596 2.96463 -0.99030 1.13234 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-0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00126 0.00129 0.00126 0.00021 0.00026 0.00031 0.00005 0.00006 -0.00008 -0.00010 -0.00006 0.00012 0.00017 0.00013 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00017 0.00018 0.00016 0.00046 0.00047 0.00048 0.00028 0.00029 0.00030 -0.00009 -0.00005 -0.00006 -0.00040 -0.00036 -0.00037 0.00023 0.00034 0.00033 0.00051 0.00062 0.00061 -0.00005 -0.00008 -0.00030 -0.00033 -0.00008 -0.00008 -0.00007 -0.00010 -0.00009 -0.00009 -0.00012 -0.00012 -0.00011 -0.00016 -0.00026 -0.00021 -0.00015 -0.00024 -0.00020 -0.00011 -0.00021 -0.00017 0.00038 0.00036 0.00035 0.00040 0.00038 0.00037 0.00034 0.00033 0.00032 0.00003 0.00000 0.00006 0.00004 -0.00003 -0.00006 -0.00006 -0.00010 -0.00090 -0.00106 -0.00097 -0.00113 -0.00095 -0.00110 0.00093 0.00078 0.00092 0.00077 0.00087 0.00071 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00004 0.00001 -0.00021 -0.00017 -0.00005 -0.00002 0.00019 0.00022 0.00003 0.00006 -0.00016 -0.00020 -0.00001 -0.00005 0.00017 0.00022 0.00002 0.00007 -0.00004 -0.00005 -0.00005 -0.00006 0.00005 0.00005 0.00008 0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00000 -0.00006 -0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 3.45369 2.77882 2.79098 2.66578 2.76166 2.80026 2.80251 2.80167 2.78833 2.80232 2.69511 2.90949 2.08911 2.11624 2.90415 2.11681 2.08790 2.08678 2.10939 2.10710 2.08134 2.90207 2.08849 2.11079 2.70006 2.69049 2.10247 2.09226 2.89411 2.89134 2.10973 2.65878 2.06646 2.66607 2.06905 2.67893 2.67487 2.67379 2.68044 2.67112 2.06861 2.67649 2.06849 2.66787 2.07076 2.67180 2.06475 2.67357 2.07466 2.66547 2.07110 2.66112 2.06696 2.65830 2.06733 2.67001 2.07061 2.67699 2.07088 2.07076 2.07922 2.09480 2.09465 1.97846 2.04243 1.90950 1.97660 1.97562 1.96318 2.06850 2.06998 1.93508 1.89993 1.94657 1.89801 1.89614 1.88692 1.92529 1.93901 1.90951 1.90421 1.89992 1.88506 1.93623 1.90231 1.94701 1.88726 1.90070 1.88880 1.93709 1.92704 1.91722 1.89714 1.90180 1.88246 1.93835 1.89933 1.96419 1.88522 1.90619 1.86761 2.12851 2.10939 2.04476 1.85854 1.91101 1.93764 1.94596 1.91946 1.89165 1.86804 1.94896 1.88736 1.98280 1.89191 1.88213 2.11743 2.10371 2.06188 2.12524 2.09477 2.06279 2.09119 2.11421 2.07703 2.10537 2.09786 2.07976 2.10447 2.10796 2.07064 2.09452 2.07410 2.11444 2.02148 2.18190 2.07981 2.11159 2.09297 2.07855 2.10752 2.07535 2.10027 2.10522 2.08680 2.09116 2.10095 2.07964 2.10259 2.07037 2.10914 2.10366 2.07419 2.10729 2.10170 2.09285 2.09441 2.09592 2.09765 2.09297 2.09256 2.07734 2.08021 2.12563 2.08990 2.09673 2.09656 1.83766 1.94576 1.94622 1.91264 1.91234 1.90795 3.10879 1.00265 -1.08530 -2.95227 1.15075 -0.91729 -3.14107 0.00160 -3.13448 -1.06181 1.07614 -1.03654 -3.12371 1.07897 3.02502 0.93785 -1.14265 1.04207 -1.07188 3.13162 -3.01894 1.15030 -0.92938 -2.66540 -0.59237 1.47457 1.43128 -2.77887 -0.71193 -0.92389 -3.00002 1.19854 2.83668 0.76056 -1.32407 0.93542 -1.16954 3.03971 -2.82574 1.35250 -0.72144 0.07541 -3.03039 -2.40933 0.76805 0.97565 3.06081 -1.17370 3.06397 -1.13405 0.91462 -1.16932 0.91584 2.96452 -0.99046 1.13208 -3.10386 1.14410 -3.01654 -0.96930 -3.08581 -0.96326 1.08398 -3.09428 -1.01075 1.08805 1.10740 -3.09225 -0.99345 -0.91795 1.16558 -3.01880 -3.09524 0.06648 0.01183 -3.10964 3.10978 -0.00151 0.00232 -3.10898 -2.94123 0.24273 -0.78174 2.40223 1.30998 -1.78924 -2.04086 1.07973 2.12754 -1.03506 0.03028 -3.13231 -0.01637 -3.14138 3.10556 -0.01944 -0.01199 -3.13732 3.09984 -0.02549 -3.09741 0.05624 0.00271 -3.12682 3.10285 -0.04803 0.00330 3.13560 3.12945 -0.01185 0.00865 -3.13266 -3.12432 0.01506 -0.00342 3.13596 -3.13419 0.00639 -0.00884 3.13174 -3.13515 0.00756 -0.01020 3.13250 -0.00456 -3.14079 3.12507 -0.01116 -0.00726 3.13599 -3.13942 0.00382 -0.00709 3.13903 3.13421 -0.00285 -0.00334 3.14126 3.14049 0.00190 -3.13751 0.00046 -0.00127 3.13670 -3.13984 0.00539 0.00011 -3.13785 0.00024 -3.13968 3.13730 -0.00262 0.00494 -3.13832 -3.13966 0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.006914 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.116345e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 30 31 31 31 29 12 13 20 31 6 7 10 8 9 11 8 32 33 9 34 35 36 37 38 39 12 40 41 14 15 42 43 16 17 44 18 45 19 46 21 22 23 24 20 47 20 48 25 49 26 50 27 51 28 52 29 53 29 54 30 55 30 56 57 58 59 60 1.8276 1.4705 1.4769 1.4107 1.4614 1.4819 1.483 1.4826 1.4755 1.4829 1.4262 1.5396 1.1055 1.1199 1.5368 1.1202 1.1049 1.1043 1.1162 1.115 1.1014 1.5357 1.1052 1.117 1.4288 1.4237 1.1126 1.1072 1.5315 1.53 1.1164 1.407 1.0935 1.4108 1.0949 1.4176 1.4155 1.4149 1.4184 1.4135 1.0947 1.4163 1.0946 1.4118 1.0958 1.4139 1.0926 1.4148 1.0979 1.4105 1.096 1.4082 1.0938 1.4067 1.094 1.4129 1.0957 1.4166 1.0959 1.0958 1.1003 1.1085 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 12 20 6 6 7 8 8 9 4 4 4 8 8 32 4 4 4 9 9 34 5 5 5 6 6 36 5 5 5 7 7 38 4 4 4 12 12 40 5 5 14 2 2 2 10 10 42 2 2 2 16 16 17 11 11 18 11 11 19 13 13 21 13 13 23 14 14 20 15 15 20 3 3 18 16 16 25 16 16 26 17 17 27 17 17 28 21 21 29 22 22 29 23 23 30 24 24 30 1 1 25 27 27 28 3 3 3 58 58 59 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 13 31 7 10 10 9 11 11 8 32 33 32 33 33 9 34 35 34 35 35 6 36 37 36 37 37 7 38 39 38 39 39 12 40 41 40 41 41 14 15 15 10 42 43 42 43 43 16 17 44 17 44 44 18 45 45 19 46 46 21 22 22 23 24 24 20 47 47 20 48 48 18 19 19 25 49 49 26 50 50 27 51 51 28 52 52 29 53 53 29 54 54 30 55 55 30 56 56 25 26 26 28 57 57 58 59 60 59 60 60 113.3605 117.0214 109.4032 113.2468 113.1911 112.486 118.5121 118.5915 110.8705 108.858 111.5283 108.7512 108.6427 108.1118 110.3146 111.0948 109.4086 109.1026 108.8554 108.0058 110.9378 108.9928 111.5569 108.1344 108.9 108.2197 110.9889 110.4131 109.8478 108.7016 108.9604 107.8559 111.0643 108.8235 112.5396 108.0123 109.2142 107.006 121.9589 120.8549 117.1562 106.484 109.4937 111.0177 111.4979 109.9788 108.3819 107.027 111.6716 108.1387 113.6079 108.3948 107.8381 121.3191 120.5358 118.1354 121.7681 120.0206 118.1893 119.8192 121.1318 119.005 120.6284 120.1992 119.1618 120.5776 120.7776 118.6381 120.0068 118.839 121.1474 115.8227 125.0129 119.1643 120.9848 119.9179 119.0937 120.7526 118.9092 120.3361 120.6202 119.5647 119.8152 120.3755 119.152 120.4724 118.6239 120.8455 120.5299 118.8425 120.7386 120.4189 119.9116 120.0012 120.0867 120.1864 119.9175 119.8959 119.023 119.1869 121.7898 119.7425 120.1332 120.1243 105.2903 111.4836 111.5101 109.5873 109.5698 109.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 13 13 13 12 12 12 31 31 20 20 20 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 4 4 4 40 40 40 41 41 41 5 5 15 15 5 5 14 14 2 2 17 17 44 44 2 2 16 16 44 44 11 11 45 45 11 11 46 46 13 13 22 22 13 13 21 21 13 13 24 24 13 13 23 23 14 14 47 47 15 15 48 48 16 16 49 49 16 16 50 50 17 17 51 51 17 17 52 52 21 21 53 53 22 22 54 54 23 23 55 55 24 24 56 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 12 12 12 13 13 13 20 20 31 31 31 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 20 20 20 20 20 20 20 20 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 10 42 43 16 17 44 18 19 58 59 60 8 32 33 8 32 33 9 34 35 9 34 35 12 40 41 12 40 41 6 36 37 6 36 37 7 38 39 7 38 39 14 15 14 15 5 36 37 5 36 37 5 36 37 5 38 39 5 38 39 5 38 39 2 42 43 2 42 43 2 42 43 18 45 18 45 19 46 19 46 21 22 21 22 21 22 23 24 23 24 23 24 20 47 20 47 20 48 20 48 25 49 25 49 26 50 26 50 27 51 27 51 28 52 28 52 3 19 3 19 3 18 3 18 29 53 29 53 29 54 29 54 30 55 30 55 30 56 30 56 1 26 1 26 1 25 1 25 28 57 28 57 27 57 27 178.0483 57.3736 -62.2551 -169.1649 65.9183 -52.5743 -179.9728 0.0886 -179.5881 -60.8312 61.6619 -59.3964 -178.9853 61.8134 173.324 53.7351 -65.4662 59.7067 -61.414 179.4298 -172.9824 65.8969 -53.2592 -152.7426 -33.967 84.4594 81.9905 -159.234 -40.8076 -52.9301 -171.8857 68.6747 162.5531 43.5976 -75.842 53.5821 -67.0292 174.1437 -161.932 77.4567 -41.3703 4.3236 -173.6239 -138.0275 44.025 55.905 175.376 -67.2442 175.5578 -64.9711 52.4087 -66.9902 52.4809 169.8607 -56.7403 64.8784 -177.8257 65.5603 -172.821 -55.5251 -176.7973 -55.1786 62.1173 -177.3108 -57.9324 62.3208 63.4266 -177.195 -56.9418 -52.614 66.7644 -172.9825 -177.3455 3.8088 0.6742 -178.1715 178.1789 -0.0832 0.136 -178.126 -168.4685 13.9684 -44.7345 137.7024 75.1103 -102.4528 -116.9862 61.8192 121.8459 -59.3487 1.6856 -179.509 -0.9376 -179.9878 177.9349 -1.1152 -0.6873 -179.7536 177.6054 -1.4609 -177.4568 3.2324 0.1582 -179.1526 177.7698 -2.7646 0.1872 179.6529 179.3137 -0.6674 0.496 -179.485 -179.0199 0.8504 -0.197 179.6733 -179.5736 0.3688 -0.5034 179.439 -179.6334 0.43 -0.589 179.4744 -0.263 -179.9551 179.0534 -0.6387 -0.4164 179.6771 -179.8744 0.2191 -0.4059 179.8545 179.5751 -0.1645 -0.1912 179.9807 179.9402 0.1121 -179.7642 0.0254 -0.0711 179.7185 -179.9002 0.3105 0.0066 -179.7826 0.0127 -179.8914 179.7521 -0.152 0.2839 -179.812 -179.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.74339999999967 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-0.02158 0.01676 0.03648 0.08096 0.05029 0.02887 -0.01747 -0.00388 -0.06304 -0.00878 0.17756 -0.01266 -0.04900 0.00696 -0.02777 0.00644 -0.00635 0.02249 -0.00691 -0.07059 0.05674 -0.12418 -0.05887 -0.14932 0.03957 0.02919 0.20653 0.17047 0.03884 0.03345 0.09511 0.20150 0.68150 -0.83548 0.39647 -0.45067 0.28743 -0.15930 0.12296 0.16101 -0.06684 -0.00998 -0.05200 -0.01609 -0.03196 -0.03389 0.03472 0.08231 0.10779 0.07124 -0.06363 0.10514 0.07849 -0.21285 0.05618 -0.05530 -0.00177 0.39853 0.09548 0.09886 0.04659 0.00452 -0.01028 0.00019 -0.00022 0.08440 -0.02648 0.02537 0.10213 -0.05049 0.16132 -0.00350 0.00002 0.00001 0.00001 0.00010 0.00139 0.00785 -0.00014 -0.00260 0.01035 0.02098 0.00010 -0.00056 0.00025 -0.00029 -0.00007 -0.00161 -0.00060 -0.00044 0.00059 -0.00047 -0.00028 -0.00009 0.00009 -0.00017 0.00001 -0.00001 0.00364 0.00003 0.00172 0.00002 0.00023 0.00292 0.00812 -0.00011 0.00002 0.00000 -0.00077 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00019 0.00411 0.00002 0.00004 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-1.02022 -0.24126 0.13369 -0.63582 -0.15958 -0.24477 0.13326 -0.11032 -0.31559 0.14217 0.00104 -0.04019 -0.07178 -0.07822 -0.04499 -0.10003 -0.19913 0.01708 0.24701 0.20875 -0.16618 0.00727 -0.02524 0.07443 -0.32664 -0.04468 1.72589 -0.04739 -0.11390 0.11627 0.05683 0.02014 -0.13038 -0.27950 0.40078 0.04736 -0.03132 -0.26687 0.09858 -0.09728 0.01380 0.44208 0.24034 -0.26305 0.08359 -0.01143 -0.00763 0.01725 -0.02819 -0.03202 0.04982 0.03578 -0.02637 -0.03771 0.06282 -0.02338 0.05378 0.03985 0.09453 0.08403 0.06039 0.10353 0.02334 -0.06823 0.05323 0.03285 0.08497 -0.07974 -0.13707 -0.22215 -0.05740 0.01685 0.21117 0.07821 -0.02587 0.08354 -0.10713 0.06912 -0.08002 0.09677 0.01976 -0.11405 -0.21257 -0.02321 0.09780 -0.02548 0.05089 0.04691 -0.01731 0.01647 0.02800 -0.08378 -0.08908 0.20148 -0.06424 0.23737 0.00428 0.01004 0.00799 -0.02825 -0.02812 -0.00309 -0.16479 -0.00521 -0.02131 -0.06010 -0.17072 0.14383 0.01609 -0.10427 0.07489 -0.06986 -0.16316 0.10161 -0.12503 0.04651 -0.08863 -0.14426 0.09184 0.06573 0.03630 0.17629 -0.01754 -0.03135 0.00703 0.05451 -0.01417 0.03907 -0.03995 0.01981 -0.01131 0.06819 0.01570 0.08392 -0.00694 -0.06229 -0.03582 -0.00671 -0.18715 0.14441 -0.10172 0.17618 -0.27721 -0.98433 0.09226 -0.10362 -0.11268 0.06500 0.32906 0.06824 -1.27193 0.11821 0.32095 0.06906 0.02882 -0.23596 -0.01158 -0.29972 -0.15380 -0.07820 -0.04014 0.06845 0.14531 0.19963 -0.06762 -0.03096 -0.17066 -0.16684 0.00067 0.00953 -0.09467 -0.11348 -0.94415 1.51726 -0.75065 0.92729 -0.42911 0.03450 -0.25399 -0.29518 0.05125 -0.16610 0.12141 0.04666 0.02813 0.23970 -0.16187 0.03634 -0.02359 -0.11207 0.05802 -0.14261 -0.10843 -0.03728 -0.04384 0.01909 -0.00373 -0.05994 -0.01399 -0.04794 -0.27469 0.15113 0.00603 -0.01615 0.00090 0.15869 -0.02250 0.00117 0.07402 -0.02399 0.42234 -0.01061 -0.00001 -0.00007 -0.00001 -0.00007 -0.00142 -0.00521 0.00002 0.01890 -0.07787 -0.16320 -0.01100 -0.00654 0.00196 -0.00507 -0.00538 0.00718 0.02506 0.00404 -0.00608 0.00513 -0.01114 0.00419 -0.00346 0.00223 0.00015 0.00026 -0.02785 0.00005 -0.01853 -0.00045 -0.00011 0.00094 0.05098 -0.00030 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1.2542 0.6046 1.9414 2.3890 -215.7870 -190.0884 -169.5683 -19.7399 6.8517 -3.0642 -23.9724 1.7261 22.2463 -19.7399 6.8517 -3.0642 402.2415 115.6136 -1.2919 62.3796 -1.3988 170.0612 44.5463 18.7272 -5.4282 -50.1418 -36532.6335 -3195.9361 -1364.0956 -1821.1515 1145.4852 -719.0158 13.6166 -52.7472 8.8493 -6574.4566 -5414.0515 -749.6748 -241.9187 16.9691 -172.5903 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.74339999999967 AuxInfo=1/0/N:31,30,27,28,23,24,21,22,25,26,14,15,18,19,6,7,8,9,10,12,17,16,29,11,20,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3/rA:60ClOONNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s2;s11;s11;s13;s13;s14;s15;s3s18s19;s16;s16;s17;s17;s21;s22;s23;s24;s1s25s26;s27s28;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2809133 0.0341064 0.0316887 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= 330 331 331 331 331 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 30876 NPrTT= 155583 LenC2= 21154 LenP2D= 62932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 5.43D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 323 326 327 328 328 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1725.84418065297 -1726.00279706211 -0.158616409134 -1726.28065281017 -0.277855748068 -1726.28200000180 -0.001347191625 -1726.30781227769 -0.025812275895 -1726.30896334219 -0.001151064493 -1726.30901450220 -0.000051160017 -1726.30903277345 -0.000018271241 -1726.30914899764 -0.000116224192 -1726.30914907718 -0.000000079546 -1726.30914947890 -0.000000401720 -1726.30914975654 -0.000000277635 -1726.30914978195 -0.000000025416 -1726.30914978275 -0.000000000799 -1726.30914978284 -0.000000000085 -1726.30914978283 0.000000000013 -1726.30914978 16 1.720717350344e+03 -9.833299075614e+03 3.490060718749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2538978316. IVT= 448062 IEndB= 448062 NGot= 4160749568 MDV= 1648562381 LenX= 1648562381 LenY= 1648420564 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= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.93423631e-01 2.37864331e-01 7.63803473e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 17 8 8 7 7 6 6 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 1 1 1 -0.041690337 -0.021155016 -0.003610598 -0.011945424 -0.017932196 -0.031356465 0.032035644 0.017073666 -0.013501244 -0.003812733 0.006739881 -0.000099535 -0.008193566 -0.017496417 0.001842588 0.005613406 0.008718022 -0.002398441 0.012443289 0.012192679 0.007096782 -0.002037943 0.001385565 0.006667248 -0.002289422 -0.007354892 -0.007990543 -0.008817102 0.003996547 -0.003234443 0.002437184 0.001289988 -0.001279961 0.019336630 -0.007208316 0.003919970 -0.005857053 0.002199397 0.016374408 0.003291191 0.002564922 -0.005283610 -0.005115194 -0.000236143 0.002144782 0.037075149 0.013708756 -0.004483262 -0.004080178 -0.025985793 0.006951298 0.004222015 0.006184815 -0.009681939 -0.017940996 -0.008311819 0.008927695 -0.009493068 -0.007020689 0.006630961 -0.009702344 -0.002583981 0.009836251 -0.007797374 -0.006149587 -0.015643172 -0.002487943 0.010352635 0.011336793 -0.002314801 0.011344914 -0.020032619 -0.008173754 0.001161203 0.013619304 -0.003000280 -0.004990692 -0.013038338 -0.003853371 0.007918451 0.010242616 0.001151820 0.004377347 -0.009810237 0.027199119 0.013669342 0.002202617 -0.000521245 0.013936895 -0.001539749 0.017511683 -0.001751874 0.006423970 -0.004382329 0.002447639 -0.004606288 0.002770820 -0.013478516 0.001382688 0.001780603 -0.013621628 0.002312892 -0.008395470 0.002550026 0.000878842 0.006135979 -0.002088594 -0.000215700 -0.003726224 0.010742503 -0.006793524 -0.004774393 0.011278598 0.001076536 0.005464183 -0.002664766 0.002360872 -0.000187628 0.002958558 -0.005722176 -0.000875441 -0.013475716 0.003206299 0.006468898 0.000030473 0.011297717 -0.002051426 0.009087500 -0.001619356 0.000293040 0.002290560 0.012592031 -0.004024462 0.002029576 -0.003507219 -0.004874948 -0.003194207 0.001491681 0.005464517 0.002523166 -0.001695588 0.005889307 -0.001466358 0.002944928 0.002640354 0.002229904 0.005286458 0.006231624 0.000729538 -0.001089199 -0.000585199 -0.004570040 0.005769223 0.002285482 -0.007759161 -0.001085931 -0.004977174 -0.001596066 0.003067232 -0.003712688 -0.002975899 -0.003861519 -0.001623681 0.004293530 0.005005589 0.001428747 0.002789501 -0.005941570 -0.000167152 0.006745056 -0.000635902 0.004882737 0.003347597 -0.002983165 -0.005998798 -0.001722567 0.007445024 -0.004572280 -0.008097817 0.002406000 0.041690337 0.009491922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1726.34893739781 -1726.34903946773 -0.000102069927 -1726.34896668665 0.000072781086 -1726.34896622944 0.000000457209 -1726.34896771243 -0.000001482990 -1726.34896779893 -0.000000086499 -1726.34896790921 -0.000000110286 -1726.34896791222 -0.000000003003 -1726.34896791235 -0.000000000136 -1726.34896791230 0.000000000057 -1726.34896791 10 1.718595997797e+03 -9.700819224448e+03 3.425152438611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2538978316. IVT= 448062 IEndB= 448062 NGot= 4160749568 MDV= 1648562381 LenX= 1648562381 LenY= 1648420564 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= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698462 -18.780546 -18.770574 -14.006308 -13.995999 -9.967666 -9.964837 -9.948314 -9.943753 -9.942553 -9.933100 -9.927457 -9.925884 -9.924310 -9.923944 -9.923620 -9.923211 -9.921105 -9.919153 -9.917935 -9.915802 -9.915582 -9.915306 -9.915006 -9.913942 -9.911365 -9.911206 -9.899889 -9.897063 -9.895580 -9.894485 -9.177494 -7.003174 -6.989572 -6.989243 -0.955058 -0.940403 -0.869699 -0.834614 -0.807047 -0.786515 -0.762226 -0.760322 -0.717630 -0.700130 -0.692893 -0.686519 -0.682791 -0.675288 -0.671416 -0.663409 -0.634628 -0.611092 -0.594124 -0.590758 -0.564025 -0.556073 -0.547183 -0.542345 -0.539468 -0.527392 -0.519571 -0.496380 -0.482286 -0.474307 -0.464902 -0.457535 -0.447771 -0.438402 -0.430589 -0.423184 -0.422548 -0.415025 -0.412913 -0.408127 -0.404182 -0.403709 -0.397393 -0.393884 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0.297915 0.299685 0.303082 0.305028 0.308769 0.311493 0.315414 0.316201 0.321521 0.327786 0.331037 0.338112 0.342763 0.344047 0.347472 0.350076 0.353307 0.354454 0.357367 0.360381 0.361230 0.364834 0.366601 0.376891 0.380663 0.382727 0.385929 0.390988 0.394655 0.398800 0.399723 0.402732 0.408514 0.410757 0.414002 0.415949 0.420495 0.423452 0.426604 0.429589 0.436691 0.439741 0.444054 0.445308 0.449984 0.454049 0.457957 0.458529 0.468536 0.476033 0.486164 0.493278 0.494217 0.498048 0.506189 0.511159 0.519534 0.522108 0.534113 0.542057 0.553626 0.572380 0.582917 0.586615 0.605432 0.608933 0.613427 0.615974 0.625090 0.634833 0.635939 0.638349 0.644510 0.651461 0.654832 0.669312 0.689892 0.693477 0.701571 0.716044 0.722747 0.739528 0.744973 0.758476 0.765801 0.777489 0.795184 0.796239 0.799364 0.822967 0.839750 0.851973 0.862149 0.868936 0.875721 0.890580 0.894641 0.899892 0.901234 0.918428 0.925389 0.929606 0.935020 0.940909 0.947477 0.953421 0.956225 0.969393 0.975154 0.989372 1.004218 1.009081 1.021672 1.025534 1.034654 1.038177 1.046527 1.047285 1.056066 1.064760 1.066297 1.080629 1.085902 1.092336 1.099644 1.105366 1.115957 1.119583 1.126733 1.141080 1.146557 1.165014 1.166950 1.173811 1.204056 1.211010 1.214910 1.237682 1.242894 1.266908 1.292947 1.294706 1.329849 1.335252 1.362547 1.366647 1.404853 1.411946 1.470612 1.483675 1.503663 1.516208 1.569288 1.589468 1.799513 1.831215 5.879398 5.910503 5.915164 8.809402 22.280215 22.301761 22.365789 22.499733 22.518345 22.519854 22.540801 22.544066 22.549832 22.559812 22.570369 22.576510 22.585649 22.613092 22.624470 22.640690 22.644346 22.647965 22.667145 22.676274 22.688442 22.700896 22.725693 22.770696 22.775291 22.789481 31.534100 31.581114 41.564177 41.569360 217.710394 137.016902 29.116688 29.117339 22.047453 22.049324 15.958007 15.956586 15.957003 15.958430 15.958195 15.956826 15.957441 15.957441 15.957280 15.957374 15.957386 15.954492 15.954426 15.954701 15.954719 15.954440 15.955117 15.955328 15.956353 15.955847 15.954436 15.954382 15.954861 15.954641 15.954862 15.954440 21.398063 20.479148 20.497454 20.497481 2.535884 2.441446 1.692285 1.818720 1.853378 1.547925 2.094872 1.645907 1.742306 1.452845 1.606536 1.632794 1.611417 1.721334 1.689113 1.772327 1.680157 1.774398 1.662223 1.471231 1.499706 1.437588 1.545849 1.536399 1.562981 1.509441 1.451517 1.338457 1.137628 1.061845 1.435698 1.374814 1.445319 1.213762 1.322912 1.216742 1.302038 1.415226 1.339613 1.180446 1.347977 1.164028 1.366463 1.404408 1.378828 1.375272 1.273447 1.270150 1.260791 1.275049 1.248126 1.313636 1.332892 1.465308 1.193418 1.487791 1.141099 1.179142 1.335935 1.322235 1.425583 1.182823 1.456702 1.395352 1.397025 1.589439 1.542537 1.760811 1.623320 1.957933 1.987717 2.352641 1.207064 1.155307 1.266885 1.153394 1.824424 1.881751 1.748096 1.680565 1.722688 1.479951 1.366138 1.484802 1.479593 1.360114 2.655605 1.686792 1.937357 1.851326 1.376386 1.508660 1.316011 1.494296 1.397818 1.248802 1.301280 1.262007 1.244577 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1.995028 2.048903 2.086812 2.218774 2.184470 2.685976 2.948826 2.974513 2.367179 2.718031 2.978541 2.177137 2.606920 2.229266 1.926024 1.998853 2.443304 3.180905 2.578940 2.466807 2.433224 2.390458 2.668571 2.446350 2.418832 2.164682 2.719460 2.675674 2.592303 2.236273 2.740117 2.681585 2.560315 2.860817 2.852188 2.810786 2.760052 2.846351 2.825832 2.844559 2.761988 2.707920 2.958412 2.784719 2.935834 2.903257 2.806553 2.973617 2.953283 2.955443 2.980730 2.949283 2.764763 3.075129 2.881443 3.009488 2.730927 2.686985 2.896558 2.887397 2.995419 2.974157 2.717376 2.747960 2.887410 2.758880 2.956592 2.740563 2.697033 2.742622 2.744204 2.702190 2.667371 2.801331 2.643989 2.694320 2.839196 2.713667 2.796287 2.892558 2.785019 2.923982 2.811892 2.940212 2.740656 2.914745 2.932579 2.944460 3.011341 2.991419 2.969444 3.193851 3.853244 4.047830 5.372695 5.155293 16.519616 16.515748 16.581193 34.857910 57.408102 57.408981 57.405226 57.404947 57.404893 57.394889 57.407337 57.407034 57.406788 57.411855 57.408477 57.406984 57.408276 57.383833 57.402881 57.394184 57.392737 57.385189 57.391158 57.390538 57.392168 57.397493 57.398209 57.381341 57.383645 57.382302 80.072864 80.070077 105.843591 105.841409 561.916546 1.718595997797D+03 PT20041.400S 2017-06-20T10:55:44.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 0.74381 1.22406 0.97427 1.00997 1.08670 0.92237 1.78720 1.79853 1.80338 0.22810 0.22772 0.22695 0.73100 0.86926 0.93529 0.61472 0.87546 0.95019 1.13224 0.85944 0.93053 0.93269 0.97943 1.25389 1.22816 0.16297 0.40658 0.39281 1.13220 0.85948 0.93807 0.87946 1.06859 1.24532 1.16317 0.24121 0.40183 0.31143 1.15938 0.83086 0.83282 0.74993 0.90417 1.21201 0.90963 0.06012 0.37530 0.02112 1.15906 0.83116 0.80349 0.73616 0.93606 1.24978 0.92210 0.07277 0.43805 0.04720 1.17428 0.81411 0.73191 0.62462 0.85920 0.91532 0.88246 0.05697 0.18594 0.14069 1.17426 0.81414 0.73215 0.61325 0.90146 0.93074 0.83274 0.07999 0.18793 0.08876 1.17427 0.81417 0.73172 0.63103 0.89955 0.94413 0.81248 0.11446 0.18985 0.09852 1.17428 0.81412 0.73174 0.63933 0.85135 0.93076 0.86986 0.07667 0.19665 0.13986 1.17427 0.81411 0.73380 0.61271 0.81253 0.92079 0.92956 0.04661 0.18799 0.16216 1.17432 0.81404 0.76217 0.30437 0.84424 0.85775 0.89915 -0.12385 0.00940 -0.00443 1.17429 0.81405 0.74381 0.62062 0.74392 0.95048 0.93992 0.01480 0.16607 0.15235 1.17430 0.81386 0.73388 0.68491 0.84804 0.88775 0.87200 0.03596 0.07775 0.15749 1.17432 0.81407 0.74961 0.52618 0.92184 0.82848 0.89096 0.00544 0.20883 0.21153 1.17433 0.81399 0.74822 0.54323 0.92324 0.83112 0.88075 0.14784 0.19722 0.17417 1.17432 0.81382 0.75663 0.37031 0.88630 0.81005 0.92773 -0.12498 0.11763 -0.23260 1.17433 0.81387 0.75789 0.34903 0.78974 0.90553 0.92907 0.21275 -0.14794 -0.22835 1.17430 0.81407 0.74662 0.53806 0.93089 0.84858 0.87063 0.10642 0.20262 0.14641 1.17427 0.81409 0.74673 0.51233 0.92511 0.85327 0.88505 0.03942 0.22199 0.20084 1.17436 0.81403 0.77638 0.26000 0.77513 0.89051 0.91372 -0.00922 0.06907 -0.00999 1.17432 0.81401 0.75168 0.52973 0.90231 0.81299 0.93279 0.09413 0.21372 0.18619 1.17433 0.81396 0.75205 0.54130 0.90451 0.80004 0.93759 0.10243 0.17442 0.18677 1.17432 0.81402 0.75059 0.53561 0.78497 0.93148 0.93208 0.22645 0.07335 0.20340 1.17431 0.81399 0.75063 0.52413 0.77980 0.93759 0.93180 0.23604 0.05874 0.16765 1.17434 0.81403 0.75154 0.50532 0.90962 0.80850 0.91672 0.11064 0.15987 0.06440 1.17435 0.81402 0.75230 0.50605 0.89542 0.81464 0.92319 0.01249 0.20618 0.10065 1.17438 0.81410 0.75594 0.51151 0.76621 0.93100 0.92796 0.23731 0.04749 0.07080 1.17438 0.81410 0.75540 0.51659 0.76345 0.92931 0.93257 0.22955 0.00339 0.12389 1.17436 0.81398 0.75215 0.61648 0.80973 0.83684 0.95900 -0.00807 0.18032 0.04787 1.17438 0.81413 0.75532 0.52445 0.77054 0.94558 0.91080 0.22591 0.14392 -0.01728 1.17428 0.81430 0.74849 0.67697 0.94635 0.90036 0.82022 0.22156 0.15188 0.10947 0.51910 0.26547 0.51840 0.28793 0.51800 0.28750 0.52278 0.27004 0.51673 0.25853 0.51962 0.28021 0.51862 0.26282 0.51898 0.26589 0.51807 0.25310 0.51848 0.28415 0.52740 0.26894 0.51871 0.23651 0.52205 0.27741 0.52126 0.23822 0.52014 0.24637 0.51627 0.23711 0.52072 0.23263 0.52035 0.24396 0.51579 0.21781 0.52162 0.24624 0.51793 0.21056 0.51664 0.23177 0.51661 0.23169 0.52087 0.24813 0.52097 0.24608 0.52035 0.24507 0.51698 0.23530 0.51708 0.26306 0.51700 0.26246 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Cl O O N N C C 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 H H H -0.008975 -0.278736 -0.240777 -0.055347 -0.195833 -0.385499 -0.355418 -0.410189 -0.424620 -0.394542 0.462842 -0.320318 -0.285932 -0.331254 -0.434114 0.500809 0.444099 -0.378602 -0.373087 0.346021 -0.411858 -0.387400 -0.426265 -0.374686 -0.214983 -0.199288 -0.236686 -0.242623 -0.182646 -0.247756 -0.563876 0.215436 0.193671 0.194503 0.207173 0.224746 0.200167 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0.39465 0.39880 0.39972 0.40273 0.40851 0.41076 0.41400 0.41595 0.42050 0.42345 0.42660 0.42959 0.43669 0.43974 0.44405 0.44531 0.44998 0.45405 0.45796 0.45853 0.46854 0.47603 0.48616 0.49328 0.49422 0.49805 0.50619 0.51116 0.51953 0.52211 0.53411 0.54206 0.55363 0.57238 0.58292 0.58662 0.60543 0.60893 0.61343 0.61597 0.62509 0.63483 0.63594 0.63835 0.64451 0.65146 0.65483 0.66931 0.68989 0.69348 0.70157 0.71604 0.72275 0.73953 0.74497 0.75848 0.76580 0.77749 0.79518 0.79624 0.79936 0.82297 0.83975 0.85197 0.86215 0.86894 0.87572 0.89058 0.89464 0.89989 0.90123 0.91843 0.92539 0.92961 0.93502 0.94091 0.94748 0.95342 0.95622 0.96939 0.97515 0.98937 1.00422 1.00908 1.02167 1.02553 1.03465 1.03818 1.04653 1.04728 1.05607 1.06476 1.06630 1.08063 1.08590 1.09234 1.09964 1.10537 1.11596 1.11958 1.12673 1.14108 1.14656 1.16501 1.16695 1.17381 1.20406 1.21101 1.21491 1.23768 1.24289 1.26691 1.29295 1.29471 1.32985 1.33525 1.36255 1.36665 1.40485 1.41195 1.47061 1.48367 1.50366 1.51621 1.56929 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69846 -18.78055 -18.77057 -14.00631 -13.99600 -9.96767 -9.96484 -9.94831 -9.94375 -9.94255 -9.93310 -9.92746 -9.92588 -9.92431 -9.92394 -9.92362 -9.92321 -9.92111 -9.91915 -9.91794 -9.91580 -9.91558 -9.91531 -9.91501 -9.91394 -9.91137 -9.91121 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0.79340 0.92086 0.92197 0.03543 0.19390 0.14215 1.17438 0.81409 0.76296 0.31699 0.83010 0.85508 0.88930 -0.10350 0.02343 -0.03143 1.17442 0.81408 0.74732 0.61087 0.72066 0.93478 0.92583 0.01095 0.16904 0.14604 1.17441 0.81386 0.73555 0.66849 0.81114 0.87722 0.87409 0.04261 0.08614 0.18467 1.17433 0.81411 0.74663 0.54067 0.91471 0.83641 0.87891 0.01077 0.21681 0.21652 1.17433 0.81407 0.74504 0.55030 0.91221 0.83948 0.87569 0.11934 0.19669 0.16094 1.17439 0.81392 0.75268 0.43765 0.89518 0.88089 0.81043 -0.16913 -0.08665 0.11120 1.17439 0.81394 0.75522 0.39475 0.78346 0.89521 0.90924 0.19743 -0.15003 -0.25346 1.17434 0.81407 0.74736 0.56067 0.92334 0.84005 0.86295 0.09530 0.20057 0.15850 1.17432 0.81412 0.74558 0.53009 0.91309 0.84610 0.87500 0.04367 0.22125 0.19638 1.17444 0.81406 0.77225 0.31556 0.75342 0.88086 0.90383 -0.02597 0.08456 0.00866 1.17438 0.81401 0.75152 0.55571 0.90544 0.90439 0.80584 0.01880 0.20177 0.24446 1.17438 0.81400 0.75221 0.56897 0.94276 0.87170 0.79748 0.16573 0.11106 0.21584 1.17439 0.81405 0.75149 0.55955 0.77267 0.92181 0.91789 0.24988 0.08141 0.20494 1.17439 0.81400 0.75330 0.55288 0.76074 0.93253 0.91842 0.21435 0.07140 0.16029 1.17438 0.81408 0.75238 0.52368 0.94142 0.86850 0.80830 0.15660 -0.00011 0.17473 1.17438 0.81407 0.75206 0.52455 0.89400 0.90819 0.81465 -0.08385 0.19241 0.21042 1.17441 0.81415 0.75501 0.52577 0.76615 0.92248 0.91569 0.22793 0.05677 0.06640 1.17442 0.81414 0.75544 0.53162 0.76474 0.91722 0.92245 0.23950 -0.01599 0.12312 1.17452 0.81397 0.75086 0.65281 0.80647 0.86451 0.85742 -0.02752 0.03919 0.18225 1.17443 0.81416 0.75583 0.54093 0.76241 0.93864 0.89850 0.22577 0.13291 -0.00273 1.17435 0.81432 0.74770 0.68429 0.90772 0.89965 0.82762 0.19663 0.16196 0.12322 0.51560 0.27243 0.50980 0.30398 0.50917 0.29887 0.51691 0.28334 0.51494 0.26825 0.51037 0.28470 0.51047 0.27611 0.51751 0.27853 0.51428 0.26629 0.51090 0.29357 0.51681 0.29656 0.51315 0.26276 0.51221 0.28224 0.51884 0.24140 0.51757 0.26536 0.51242 0.24385 0.51628 0.24899 0.51433 0.23493 0.51070 0.20517 0.51584 0.25024 0.51369 0.23146 0.51187 0.23420 0.51189 0.23509 0.51585 0.25590 0.51567 0.25598 0.51556 0.25386 0.51345 0.24503 0.51200 0.27197 0.51195 0.27122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Cl O O N N C C 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 H H H -0.066544 -0.295412 -0.270798 -0.086295 -0.174645 -0.381955 -0.358455 -0.401422 -0.387116 -0.364535 0.468595 -0.253999 -0.268174 -0.349859 -0.388096 0.379427 0.479839 -0.377143 -0.359589 0.318322 -0.376330 -0.414128 -0.448069 -0.352291 -0.213943 -0.200872 -0.224758 -0.226659 -0.114502 -0.240833 -0.537458 0.211966 0.186220 0.191961 0.199751 0.216815 0.204926 0.213418 0.203958 0.219433 0.195533 0.186634 0.224092 0.205550 0.239769 0.217073 0.243728 0.234725 0.250733 0.284127 0.233917 0.254846 0.253933 0.253015 0.228248 0.228355 0.230580 0.241528 0.216031 0.216833 0.00000 5.49583040e-01 5.63385268e-01 7.72599856e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3969 1.4320 1.9638 2.8033 -220.7676 -186.0349 -177.7097 -27.1652 9.3436 -3.8662 -25.9302 8.8025 17.1277 -27.1652 9.3436 -3.8662 451.6637 129.0547 8.3586 53.5038 75.2267 176.8553 75.6658 38.1913 -1.7931 -49.5544 -37950.8204 -3784.2739 -1132.3569 -2344.7688 1022.0015 -565.5523 0.6947 -249.5809 -48.4972 -7095.4357 -6043.5945 -818.6843 -358.8252 8.6053 -176.4404 0 -1726.3489679 5.93E-9 6.222E-6 -19.2784329,6.5444154,12.7340175,-20.1966779,6.9467748,-2.8743891 C01 [X(C26H29Cl1N2O2)] 0.549583 0.5633853 0.7725999 @ 0.000000760 0.000001617 0.000003972 0.000013480 -0.000030226 -0.000006878 -0.000000481 -0.000002767 0.000000996 0.000004051 0.000003038 -0.000007046 0.000027368 0.000006987 -0.000006101 -0.000004786 -0.000007476 0.000010777 0.000010520 -0.000003345 0.000007167 -0.000004601 0.000006419 0.000001025 -0.000020262 -0.000006269 0.000005422 -0.000016029 -0.000002110 -0.000003700 -0.000011015 -0.000014762 -0.000003166 0.000012716 0.000019965 0.000000857 -0.000021510 0.000025078 0.000012228 -0.000000330 0.000000681 0.000000701 -0.000004012 -0.000004116 -0.000000961 -0.000002517 0.000001489 0.000002342 -0.000001435 0.000003626 0.000008869 0.000003308 -0.000001727 0.000000079 0.000007589 0.000000370 -0.000002379 0.000001827 -0.000000606 -0.000002970 0.000013696 0.000002906 0.000004180 -0.000000180 -0.000005531 -0.000004643 0.000005166 -0.000006362 -0.000002853 0.000003212 -0.000008615 0.000000934 -0.000004937 -0.000006836 -0.000002866 0.000003113 0.000003432 -0.000000398 -0.000000576 0.000010778 -0.000003890 0.000000067 -0.000004802 -0.000006696 -0.000008953 0.000006529 0.000002780 0.000001655 0.000002533 0.000007038 -0.000005164 -0.000002865 -0.000002520 0.000000998 0.000002389 -0.000001847 0.000001668 0.000000013 -0.000000843 -0.000000026 0.000000264 0.000001648 -0.000002951 0.000000222 0.000000406 0.000000400 -0.000001864 -0.000001940 0.000000549 -0.000001260 0.000000379 -0.000003189 0.000001831 -0.000004494 0.000004254 0.000005217 -0.000001447 0.000000031 -0.000000171 0.000000182 0.000004180 0.000001292 -0.000001302 0.000000211 -0.000006797 -0.000000250 0.000000902 -0.000000257 0.000001281 -0.000000137 0.000002235 -0.000000746 -0.000003134 -0.000001982 -0.000003023 0.000000404 0.000000225 0.000000477 -0.000001798 -0.000000659 -0.000002121 -0.000003179 -0.000001266 0.000001047 -0.000002101 0.000001482 0.000001301 -0.000001419 0.000001646 0.000002296 -0.000000596 0.000001264 0.000000743 -0.000004090 0.000003841 -0.000001659 -0.000000051 0.000003903 0.000002178 -0.000001715 -0.000001173 0.000002086 0.000001188 0.000000790 0.000000299 0.000000250 0.000002189 -0.000000515 0.000001340 0.000001735 -0.000002289 0.000002521 -0.000001719 -0.000001370 0.000002418 0.000000134 -0.000000834 0.000001333 -0.000000561 -0.000001946 407.74339999999967 AuxInfo=1/0/N:31,30,27,28,23,24,21,22,25,26,14,15,18,19,6,7,8,9,10,12,17,16,29,11,20,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3/rA:60ClOONNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s2;s11;s11;s13;s13;s14;s15;s3s18s19;s16;s16;s17;s17;s21;s22;s23;s24;s1s25s26;s27s28;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000090827 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C26H29ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.74339999999967 0 1 AuxInfo=1/0/N:31,30,27,28,23,24,21,22,25,26,14,15,18,19,6,7,8,9,10,12,17,16,29,11,20,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3/rA:60ClOONNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s2;s11;s11;s13;s13;s14;s15;s3s18s19;s16;s16;s17;s17;s21;s22;s23;s24;s1s25s26;s27s28;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11120.inp" -scrdir="/scratch/" chk=000090827-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090827 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 35 16 16 14 14 12 12 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 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000097 0.000021 0.076344 0.022289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.471308e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2830.7218164903 376 872 376 116 116 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 60 60 60 1.00e+00 60 T C26H29ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 407.74339999999967 AuxInfo=1/0/N:31,30,27,28,23,24,21,22,25,26,14,15,18,19,6,7,8,9,10,12,17,16,29,11,20,13,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.3,22.3,23.3,24.3,25.3/rA:60ClOONNCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s5;s2s10;s2;s11;s11;s13;s13;s14;s15;s3s18s19;s16;s16;s17;s17;s21;s22;s23;s24;s1s25s26;s27s28;s3;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s15;s18;s19;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2809133 0.0341064 0.0316887 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= 30876 NPrTT= 155583 LenC2= 21154 LenP2D= 62932. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 376 RedAO= T EigKep= 5.43D-04 NBF= 376 NBsUse= 376 1.00D-06 EigRej= -1.00D+00 NBFU= 376 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= 332 332 332 332 332 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1725.93358372084 -1726.07090365695 -0.137319936110 -1726.32342750653 -0.252523849587 -1726.32654645090 -0.003118944365 -1726.34738758785 -0.020841136953 -1726.34875326429 -0.001365676437 -1726.34881978033 -0.000066516040 -1726.34884075696 -0.000020976629 -1726.34898573929 -0.000144982335 -1726.34898574021 -0.000000000916 -1726.34898620289 -0.000000462685 -1726.34898647617 -0.000000273280 -1726.34898650489 -0.000000028715 -1726.34898650572 -0.000000000838 -1726.34898650583 -0.000000000104 -1726.34898650591 -0.000000000082 -1726.34898651 16 1.718595929006e+03 -9.700819134905e+03 3.425152402903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2538978940. IVT= 448686 IEndB= 448686 NGot= 4160749568 MDV= 1648561757 LenX= 1648561757 LenY= 1648419940 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= 70876 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 4160748588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2538548104. 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= 70876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 6.27D+02 1.45D+01. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 2.35D+02 2.73D+00. 180 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 9.66D-01 8.32D-02. 180 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 8.09D-04 3.07D-03. 114 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.20D-07 3.06D-05. 12 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 1.25D-11 2.49D-07. 3 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 3.49D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 849 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.852 -21.739 288.654 19.111 2.502 236.094 632.350 -37.817 527.710 32.017 6.043 468.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7280.800S 2017-06-20T11:11:12.000+02:00 -100.69846 -18.78054 -18.77059 -14.00631 -13.99601 -9.96767 -9.96484 -9.94831 -9.94375 -9.94256 -9.93310 -9.92746 -9.92588 -9.92431 -9.92394 -9.92362 -9.92321 -9.92110 -9.91916 -9.91794 -9.91580 -9.91558 -9.91531 -9.91501 -9.91394 -9.91136 -9.91121 -9.89989 -9.89706 -9.89558 -9.89448 -9.17749 -7.00317 -6.98957 -6.98924 -0.95506 -0.94041 -0.86970 -0.83461 -0.80705 -0.78651 -0.76223 -0.76032 -0.71763 -0.70013 -0.69289 -0.68652 -0.68279 -0.67529 -0.67142 -0.66341 -0.63463 -0.61109 -0.59412 -0.59076 -0.56403 -0.55607 -0.54718 -0.54234 -0.53947 -0.52739 -0.51957 -0.49638 -0.48229 -0.47431 -0.46490 -0.45754 -0.44777 -0.43840 -0.43059 -0.42318 -0.42255 -0.41503 -0.41291 -0.40813 -0.40418 -0.40371 -0.39739 -0.39388 -0.39152 -0.38855 -0.38326 -0.38185 -0.37830 -0.37472 -0.37106 -0.36154 -0.35196 -0.34766 -0.34495 -0.33740 -0.33202 -0.32888 -0.32487 -0.32205 -0.31628 -0.31406 -0.31358 -0.30894 -0.30708 -0.30053 -0.29368 -0.28246 -0.27524 -0.27247 -0.26973 -0.26448 -0.23921 -0.23520 -0.23236 -0.21929 -0.21622 -0.21286 -0.21108 -0.17248 -0.15022 -0.05222 -0.05077 -0.04698 -0.04034 -0.03117 -0.01073 -0.00773 0.04688 0.05182 0.07296 0.07637 0.07895 0.08658 0.09128 0.09247 0.09506 0.09775 0.09933 0.10305 0.10780 0.11060 0.11143 0.12334 0.12450 0.12963 0.13248 0.13474 0.13814 0.13972 0.14334 0.14453 0.14810 0.14922 0.15389 0.15735 0.15963 0.16297 0.16688 0.17384 0.17435 0.17685 0.17910 0.18035 0.18350 0.18625 0.19291 0.19515 0.19808 0.20247 0.20740 0.20954 0.21329 0.21537 0.21801 0.21848 0.22928 0.23570 0.23771 0.24119 0.24711 0.25045 0.26203 0.26792 0.26926 0.26984 0.28030 0.28356 0.28468 0.29300 0.29792 0.29969 0.30308 0.30503 0.30877 0.31149 0.31542 0.31620 0.32152 0.32778 0.33104 0.33811 0.34277 0.34405 0.34748 0.35008 0.35331 0.35445 0.35736 0.36039 0.36123 0.36483 0.36661 0.37690 0.38066 0.38272 0.38592 0.39100 0.39466 0.39880 0.39973 0.40273 0.40851 0.41076 0.41399 0.41595 0.42050 0.42345 0.42660 0.42959 0.43669 0.43974 0.44406 0.44531 0.44999 0.45406 0.45796 0.45853 0.46854 0.47603 0.48617 0.49328 0.49422 0.49804 0.50619 0.51116 0.51954 0.52211 0.53411 0.54206 0.55362 0.57238 0.58292 0.58662 0.60543 0.60893 0.61342 0.61597 0.62510 0.63483 0.63594 0.63834 0.64451 0.65148 0.65485 0.66931 0.68989 0.69348 0.70157 0.71604 0.72275 0.73952 0.74498 0.75847 0.76579 0.77749 0.79518 0.79624 0.79936 0.82296 0.83974 0.85196 0.86214 0.86893 0.87572 0.89058 0.89464 0.89988 0.90123 0.91843 0.92539 0.92961 0.93502 0.94091 0.94747 0.95342 0.95623 0.96939 0.97515 0.98936 1.00422 1.00908 1.02167 1.02554 1.03465 1.03818 1.04653 1.04728 1.05606 1.06477 1.06630 1.08063 1.08590 1.09234 1.09965 1.10537 1.11596 1.11959 1.12673 1.14108 1.14655 1.16501 1.16695 1.17381 1.20406 1.21101 1.21491 1.23769 1.24290 1.26691 1.29295 1.29470 1.32985 1.33525 1.36255 1.36664 1.40485 1.41194 1.47060 1.48368 1.50366 1.51621 1.56930 1.58947 1.79951 1.83121 5.87940 5.91049 5.91517 8.80941 22.28022 22.30176 22.36579 22.49973 22.51834 22.51985 22.54080 22.54407 22.54983 22.55981 22.57037 22.57651 22.58565 22.61309 22.62447 22.64069 22.64435 22.64796 22.66715 22.67627 22.68844 22.70090 22.72570 22.77070 22.77529 22.78948 31.53409 31.58111 41.56416 41.56936 217.71040 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Cl O O N N C C 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 H H H -0.066554 -0.295392 -0.270786 -0.086325 -0.174672 -0.381905 -0.358510 -0.401453 -0.387103 -0.364506 0.468703 -0.254015 -0.268229 -0.349803 -0.388181 0.379432 0.479914 -0.377202 -0.359481 0.318241 -0.376366 -0.414126 -0.448083 -0.352326 -0.213970 -0.200854 -0.224773 -0.226673 -0.114464 -0.240840 -0.537470 0.211967 0.186219 0.191972 0.199753 0.216816 0.204931 0.213425 0.203961 0.219418 0.195524 0.186638 0.224089 0.205543 0.239755 0.217085 0.243743 0.234706 0.250740 0.284160 0.233932 0.254845 0.253936 0.253016 0.228251 0.228360 0.230583 0.241533 0.216034 0.216838 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 28 29 30 31 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.066554 -0.295392 -0.270786 -0.086325 -0.174672 0.016281 0.033216 0.020294 0.030282 0.050436 0.468703 0.156712 -0.062686 -0.110049 -0.171096 0.379432 0.479914 -0.133459 -0.124776 0.318241 -0.125626 -0.129966 -0.214151 -0.097481 0.039966 0.052163 0.003478 0.001687 -0.114464 -0.010258 0.136935 0.00000 -5.74023185e-01 5.67433562e-01 -7.51472028e-01 4.29851725e+02 -2.17388166e+01 2.88654205e+02 1.91110604e+01 2.50242507e+00 2.36094434e+02 -4.7355 -2.2892 0.0017 0.0023 0.0024 4.3171 10.6076 15.5256 17.0809 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8152 15.4671 16.6485 26.1985 32.3277 35.8041 44.6297 50.4531 54.9808 66.1807 86.2373 99.9244 113.7417 127.0027 139.8920 168.5958 182.8707 195.9497 208.6760 238.0780 244.9879 249.1374 250.5626 272.8941 291.6971 295.2992 321.7017 332.5982 366.8139 378.8039 398.5582 402.7798 409.5597 412.2237 421.3277 442.5794 453.4949 476.7464 481.0727 489.5650 523.0474 529.0865 559.8943 603.1415 614.9906 623.8743 626.6691 634.9814 673.7959 679.4089 705.7736 714.3035 716.4011 767.0911 772.7670 778.7346 791.5137 796.2476 809.5227 815.1056 835.0571 847.6662 849.3894 856.8538 868.6048 911.6893 919.2311 927.2898 937.5912 940.8412 951.5664 962.3068 979.4942 983.7707 986.5902 990.6650 998.8590 999.6870 999.8460 1009.3371 1023.0734 1029.4075 1047.8815 1063.7373 1072.4497 1077.9142 1080.6175 1086.3607 1102.5907 1107.9841 1113.0088 1120.3145 1144.1265 1151.5365 1158.9278 1172.9541 1173.7541 1178.4160 1184.1931 1184.3951 1187.8535 1201.7338 1210.5791 1226.3959 1230.8131 1237.8005 1263.5331 1269.8838 1280.9649 1289.1223 1296.1160 1300.9865 1311.7340 1328.8884 1336.5087 1342.3405 1350.3128 1352.1417 1371.8517 1372.9662 1375.7432 1381.8310 1386.4077 1389.8556 1402.0652 1427.5127 1437.9727 1442.6199 1453.8850 1457.6993 1460.7139 1465.7102 1467.5048 1474.8437 1475.0830 1475.8839 1481.1046 1487.7829 1508.4607 1575.3825 1586.1819 1594.6493 1601.1240 1611.4475 1632.6057 2855.3482 2862.3105 2892.2895 2897.3326 2898.5042 2911.2194 2936.7322 2949.7532 3019.2227 3033.3238 3035.3673 3041.3081 3049.0946 3049.3904 3080.9433 3111.4084 3118.3367 3126.2147 3135.7403 3136.4620 3137.5278 3148.8997 3149.2323 3159.9033 3160.7020 3164.4448 3169.3671 3171.9001 3183.7731 6.4252 5.2990 3.3533 3.9573 4.3825 5.8721 4.0399 5.0353 3.9481 4.7015 3.1768 3.6855 3.0771 5.0386 5.5764 4.7607 4.5300 4.0314 3.0468 5.2904 1.7658 3.7594 1.7797 3.3595 2.6256 4.3412 3.7979 4.5139 3.0970 5.1068 2.9834 2.8252 2.9391 3.2071 3.5970 4.4599 4.0237 3.2939 3.1286 3.8015 3.4031 2.7926 4.5220 3.1913 6.2295 5.2652 6.0674 6.3511 4.6949 2.9803 1.7310 4.1393 3.6417 2.3950 3.5617 2.9949 2.0185 1.3952 1.3560 1.5676 1.3372 2.3742 1.5552 1.2489 2.6502 1.8159 2.3153 1.8692 1.4109 2.9791 2.0992 1.4361 1.3912 1.3541 4.9282 6.2387 1.3491 4.2897 3.1877 2.6416 2.9958 3.9529 1.8300 2.1049 2.6798 1.8710 1.7632 2.5145 2.2210 1.3456 1.2605 1.4123 2.4575 2.4557 1.3534 1.2478 1.4398 1.4538 1.3301 1.3492 1.4231 1.1213 1.8601 1.8045 2.4137 1.6503 1.2276 1.6955 1.2561 1.3099 1.3051 1.3872 1.3157 1.3934 1.3056 1.3720 1.8514 1.6460 3.8949 2.2824 1.8528 1.6545 5.0828 3.6399 1.4778 3.1957 1.2225 2.1224 1.0795 1.0867 1.0964 1.0507 1.1070 1.3743 1.0805 1.6518 2.2716 1.0881 2.4165 7.0057 7.8310 6.1165 6.2481 6.0688 6.4493 1.0711 1.0697 1.0697 1.0691 1.0817 1.0706 1.0626 1.0334 1.0944 1.1035 1.0894 1.0898 1.0922 1.0916 1.0891 1.0882 1.0986 1.0858 1.0894 1.0867 1.0909 1.0960 1.0872 1.0896 1.0948 1.1014 1.0956 1.0956 1.0955 0.0004 0.0007 0.0005 0.0016 0.0027 0.0044 0.0047 0.0076 0.0070 0.0121 0.0139 0.0217 0.0235 0.0479 0.0643 0.0797 0.0893 0.0912 0.0782 0.1767 0.0624 0.1375 0.0658 0.1474 0.1316 0.2230 0.2316 0.2942 0.2455 0.4317 0.2792 0.2700 0.2905 0.3211 0.3762 0.5147 0.4876 0.4411 0.4266 0.5368 0.5485 0.4606 0.8352 0.6840 1.3882 1.2074 1.4039 1.5088 1.2558 0.8105 0.5080 1.2444 1.1012 0.8303 1.2532 1.0701 0.7451 0.5212 0.5236 0.6136 0.5494 1.0051 0.6611 0.5402 1.1781 0.8893 1.1527 0.9470 0.7307 1.5537 1.1199 0.7835 0.7864 0.7722 2.8263 3.6074 0.7930 2.5258 1.8776 1.5856 1.8475 2.4680 1.1839 1.4033 1.8160 1.2808 1.2131 1.7484 1.5908 0.9733 0.9200 1.0444 1.8954 1.9186 1.0710 1.0115 1.1687 1.1895 1.0989 1.1151 1.1831 0.9541 1.6061 1.5991 2.1543 1.4898 1.1547 1.6110 1.2144 1.2826 1.2918 1.3833 1.3338 1.4498 1.3740 1.4565 1.9890 1.7730 4.3188 2.5349 2.0661 1.8613 5.7562 4.1427 1.7116 3.8368 1.4893 2.6024 1.3444 1.3605 1.3784 1.3299 1.4046 1.7612 1.3851 2.1198 2.9360 1.4190 3.2397 10.2442 11.6084 9.1640 9.4373 9.2850 10.1280 5.1452 5.1637 5.2725 5.2879 5.3545 5.3457 5.3995 5.2976 5.8776 5.9823 5.9138 5.9393 5.9825 5.9805 6.0908 6.2066 6.2940 6.2524 6.3114 6.2987 6.3274 6.4029 6.3526 6.4098 6.4442 6.4983 6.4842 6.4945 6.5426 0.1747 0.0207 0.5469 0.0210 0.0130 0.1285 1.6200 0.2335 1.1937 1.4291 1.9047 1.4255 1.9908 1.9509 0.9478 2.3229 4.6005 6.5779 8.1547 0.6328 0.1819 2.9540 0.6471 1.0574 8.6597 2.4557 2.6640 0.6443 6.1678 0.1415 4.2698 1.7121 0.4186 4.0553 3.1482 12.9584 3.8409 13.7707 3.4742 15.9685 9.1736 17.5109 11.0066 4.7809 1.7336 11.1366 4.2963 0.5186 11.5264 31.0654 64.0640 6.5441 1.9387 32.8502 42.9764 5.9871 49.7094 7.1648 12.0577 64.4941 0.6868 10.2566 3.0949 0.2683 19.2205 21.2000 29.1381 1.9333 1.4783 11.7232 0.6945 1.7299 0.0261 0.5007 19.7381 1.3430 14.3184 97.5801 97.3841 17.7864 78.7916 150.9651 5.5806 2.2348 28.9021 6.1579 5.8015 24.4219 3.9933 9.7140 0.2473 6.5295 90.4112 14.2626 1.4714 5.6728 7.8739 10.8415 42.7587 34.2746 2.4533 5.2662 3.8748 117.9204 182.2951 57.4423 15.1520 11.3311 22.2419 25.6393 20.4740 17.3202 0.6472 10.8371 0.1543 4.4696 8.3729 0.6452 4.7419 13.6671 1.4607 32.3952 0.8684 7.8983 1.3788 5.6939 19.7824 12.4447 0.8390 2.3300 46.5249 13.3933 50.2080 92.8015 41.9008 34.9867 13.0703 7.9822 349.1908 0.4640 4.3967 0.4774 5.5349 1.0059 6.9947 52.2040 69.3578 71.9594 85.1355 37.8554 114.5012 57.6445 82.7612 22.8971 56.2361 24.2692 53.4862 18.8909 60.7724 21.9793 9.0078 33.3680 0.1093 6.7896 20.8598 12.4668 30.9802 13.9103 1.8683 21.6424 23.8617 4.5983 6.6729 2.5937 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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