Gaussian 09 GINC-KIMIK2123 CBGUSER 000032942 EM64L-G09RevD.01 3-May-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 310.2408999999998 0 1 AuxInfo=1/0/N:13,24,25,7,22,23,18,19,16,17,14,15,11,12,21,20,8,9,5,6,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1NCC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s1s2s4;s5;s6;s7;s8;s9;s11;s12;s14s16;s15s17;s1;s3s20;s3;s3;s22;s23;s7;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18569.inp" -scrdir="/scratch/" chk=000032942.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 000032942 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 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 20 10 21 22 23 5 6 7 10 8 11 9 12 13 26 27 9 14 15 16 28 17 29 30 31 32 18 33 19 34 18 35 19 36 37 38 21 39 40 41 42 24 43 44 25 45 46 47 48 49 50 51 52 1.3635 1.431 1.2236 1.4552 1.4649 1.465 1.5274 1.5271 1.5293 1.5033 1.4136 1.387 1.4137 1.3868 1.5155 1.098 1.0977 1.4471 1.3857 1.3856 1.3959 1.0845 1.3961 1.0844 1.0962 1.0939 1.0938 1.3978 1.0849 1.3978 1.0849 1.4044 1.0867 1.4043 1.0867 1.087 1.0869 1.5204 1.0943 1.0978 1.0951 1.0971 1.5194 1.0971 1.0934 1.5191 1.0973 1.0948 1.0943 1.0954 1.096 1.0944 1.0956 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 21 21 22 5 5 5 6 6 7 4 4 8 4 4 9 4 4 4 13 13 26 5 5 9 6 6 8 1 1 2 5 5 16 6 6 17 7 7 7 30 30 31 8 8 18 9 9 19 11 11 18 12 12 19 14 14 16 15 15 17 1 1 1 21 21 39 3 3 3 20 20 41 3 3 3 24 24 43 3 3 3 25 25 45 22 22 22 47 47 48 23 23 23 50 50 51 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 22 23 23 6 7 10 7 10 10 8 11 11 9 12 12 13 26 27 26 27 27 9 14 14 8 15 15 2 4 4 16 28 28 17 29 29 30 31 32 31 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 21 39 40 39 40 40 20 41 42 41 42 42 24 43 44 43 44 44 25 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 115.4488 110.7184 110.7148 110.176 101.3988 111.6432 110.8819 111.7882 110.3201 110.5098 110.3854 128.5 121.1144 110.3789 128.5119 121.109 111.3095 110.6999 110.8357 108.6082 108.9461 106.2819 108.9122 120.6257 130.4619 108.9223 120.6242 130.4532 126.4092 109.5396 124.0512 118.2169 121.3068 120.4763 118.2208 121.3071 120.472 108.9836 112.8987 113.0071 106.4225 106.3251 108.7915 118.3776 121.6111 120.0113 118.3879 121.6083 120.0037 120.7692 119.7081 119.5226 120.7726 119.7003 119.5271 120.8962 119.631 119.4729 120.8855 119.639 119.4755 108.7423 111.3668 107.8143 114.1523 107.8943 106.6168 110.677 110.6886 111.9057 105.6556 109.7062 107.9852 111.1774 112.0374 111.2633 109.9232 104.4597 107.6591 111.1858 111.917 110.5929 109.5831 105.6576 107.6568 112.4929 111.7648 109.5681 109.008 106.47 107.2707 112.5342 111.8466 109.468 109.1166 106.3891 107.2062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 10 10 10 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 6 6 7 7 10 10 5 5 7 7 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 4 26 26 26 27 27 27 5 5 14 14 5 5 9 9 6 6 8 8 5 5 28 28 6 6 29 29 8 8 33 33 9 9 34 34 11 11 35 35 12 12 36 36 1 1 1 39 39 39 40 40 40 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 10 10 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 2 4 21 39 40 20 41 42 20 41 42 24 43 44 24 43 44 25 45 46 25 45 46 8 11 8 11 8 11 9 12 9 12 9 12 13 26 27 13 26 27 13 26 27 1 2 1 2 1 2 9 14 9 14 16 28 16 28 8 15 8 15 17 29 17 29 30 31 32 30 31 32 30 31 32 6 15 6 15 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 3 41 42 3 41 42 3 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 -0.0017 179.9775 -179.9985 -53.3639 63.2681 59.2741 176.0717 -63.4247 -178.2277 -61.4301 59.0735 -177.184 59.3759 -61.2008 60.0044 -63.4358 175.9876 57.1832 -65.7333 174.2378 179.997 57.0804 -62.9485 -0.45 179.6782 118.7176 -61.1542 -117.5839 62.5443 0.4611 -179.6795 -118.6028 61.2566 118.0035 -62.1371 -58.6621 -179.5624 62.7604 54.1431 -66.7571 175.5656 177.4295 56.5292 -61.148 60.0214 -119.9988 -51.4996 128.4802 -175.6331 4.3467 0.2905 -179.866 -179.8267 0.0168 179.8397 -0.1963 -0.0199 179.9441 -0.3195 179.8702 179.8089 -0.0013 -179.8467 0.247 -0.0005 -179.9069 179.0423 61.017 -62.9873 -58.8387 -176.8641 59.1316 56.5243 -61.501 174.4947 0.018 179.8034 -179.8051 -0.0197 -0.0046 -179.9451 179.8009 -0.1396 -0.0065 179.914 -179.7706 0.1499 0.0116 179.9926 -179.9527 0.0283 0.0103 -179.9041 179.9175 0.0031 -0.0036 -179.9783 179.9378 -0.0368 0.0163 179.9451 -179.9055 0.0233 0.0002 179.9748 -179.9809 -0.0063 -0.0185 -179.9475 179.896 -0.033 59.2568 -60.6063 -176.7736 -65.7588 174.3781 58.2108 175.939 56.0759 -60.0914 -75.0087 48.0088 166.7719 49.6317 172.6492 -68.5877 164.889 -72.0935 46.6696 -75.4649 47.7883 166.457 48.7836 172.0368 -69.2945 164.5089 -72.2379 46.4308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 299 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 18757 LenP2D= 58204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.39D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 89 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00280 0.00307 0.00369 0.00445 0.00488 0.00666 0.00773 0.00911 0.01018 0.01332 0.01444 0.01523 0.01789 0.01946 0.01980 0.02071 0.02073 0.02093 0.02100 0.02114 0.02128 0.02168 0.02199 0.02206 0.02225 0.02245 0.02453 0.02563 0.03628 0.04210 0.04557 0.04816 0.04898 0.05056 0.05316 0.05460 0.05515 0.05586 0.05620 0.05677 0.05741 0.05777 0.05870 0.05883 0.05974 0.06043 0.06940 0.08259 0.08576 0.09246 0.09594 0.09853 0.10031 0.11521 0.11867 0.12574 0.13011 0.13242 0.13867 0.14701 0.15657 0.15836 0.15918 0.15930 0.15970 0.15990 0.15994 0.16000 0.16003 0.16006 0.16019 0.16079 0.16179 0.16210 0.16325 0.16361 0.16786 0.19524 0.19951 0.21328 0.22009 0.22076 0.22137 0.22674 0.22690 0.23579 0.24314 0.24558 0.25017 0.26130 0.26617 0.26884 0.28868 0.29149 0.29737 0.30070 0.30705 0.31140 0.31402 0.31702 0.32814 0.33428 0.33540 0.33794 0.33977 0.34011 0.34080 0.34126 0.34147 0.34191 0.34254 0.34346 0.34390 0.34436 0.34461 0.34533 0.34619 0.34771 0.34878 0.35171 0.35183 0.35189 0.35234 0.35402 0.35429 0.35503 0.35561 0.35962 0.36027 0.37065 0.37706 0.38836 0.39903 0.40551 0.40980 0.42778 0.42925 0.43797 0.44129 0.44920 0.45975 0.46248 0.47243 0.47394 0.47623 0.49943 0.50287 0.53509 0.94640 RFO step: Lambda=-1.83214253D-07. 1 2 3 0.00161550 0.00000136 0.00000000 0.00000084 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 2.62247 2.81371 2.37036 2.79429 2.81616 2.81369 2.91786 2.89479 2.97385 2.91567 2.69326 2.65306 2.69352 2.65397 2.91142 2.09417 2.08874 2.78773 2.66824 2.66869 2.68004 2.06962 2.67745 2.06902 2.08871 2.08697 2.08682 2.67414 2.07088 2.67218 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2.06904 2.08870 2.08699 2.08683 2.67415 2.07089 2.67219 2.07089 2.67877 2.07072 2.67951 2.07116 2.07109 2.07108 2.90416 2.08528 2.08409 2.08731 2.12212 2.90999 2.11635 2.08621 2.91124 2.11653 2.08717 2.08903 2.08402 2.09036 2.08886 2.08729 2.09029 2.04102 1.97617 1.95886 1.96812 1.77630 1.95403 1.89047 1.95870 2.02114 1.86337 1.92443 2.24579 2.11286 1.93045 2.24879 2.10277 1.99401 1.88231 1.87249 1.91863 1.92786 1.86325 1.89611 2.09905 2.28802 1.89638 2.10534 2.28146 2.16125 1.97184 2.14945 2.07017 2.10312 2.10977 2.07672 2.10687 2.09947 1.91833 1.94310 1.94805 1.88340 1.88405 1.88467 2.07337 2.11050 2.09932 2.07321 2.11030 2.09967 2.10472 2.09005 2.08841 2.10493 2.09105 2.08720 2.10619 2.09019 2.08681 2.10335 2.09219 2.08764 1.91822 1.89897 1.82987 1.96834 1.92207 1.92117 1.98883 1.89297 1.96377 1.88126 1.86980 1.86151 1.96842 1.93768 1.88500 1.92539 1.87859 1.86432 1.97609 1.94101 1.87845 1.91550 1.89314 1.85463 1.96023 1.90809 1.92372 1.89725 1.87776 1.89546 1.95518 1.91817 1.92723 1.88659 1.87900 1.89605 -0.09100 3.08807 -1.76467 0.39841 2.45325 1.27996 -2.90804 -0.85306 -2.75045 -0.65526 1.39972 -2.70728 1.40488 -0.63356 1.32787 -0.84315 -2.88159 1.35503 -0.81129 -2.83604 -2.67119 1.44567 -0.57907 -0.03757 3.11994 2.05756 -1.06811 -2.17567 0.98184 0.04443 3.13333 -2.04741 1.04148 2.09023 -1.10406 -1.00085 -3.13945 1.14234 0.98410 -1.15450 3.12729 -3.06697 1.07761 -0.92378 1.86096 -1.24345 -0.12004 3.05873 -2.31500 0.86378 0.01844 -3.11994 -3.13766 0.00714 3.11664 -0.04184 -0.00752 3.11719 -0.03617 3.10475 -3.13014 0.01078 -3.09232 0.06607 -0.00797 -3.13276 3.12358 1.03769 -1.06974 -1.04093 -3.12681 1.04894 1.01076 -1.07512 3.10063 0.01084 -3.12999 -3.13444 0.00792 -0.00168 3.14054 -3.13923 0.00299 -0.00642 3.13965 3.13433 -0.00278 0.00263 3.13997 -3.12201 0.01533 0.00112 -3.13651 3.12598 -0.01164 -0.00315 3.14156 3.13781 -0.00066 -0.00044 -3.13972 3.13670 -0.00258 0.00271 3.14119 -3.13463 0.00385 0.00312 -3.14078 3.14075 -0.00315 1.12836 -0.97341 -2.97094 -0.99379 -3.09555 1.19010 3.13579 1.03402 -0.96351 -1.05788 1.04957 3.13179 1.11987 -3.05587 -0.97365 -3.13533 -1.02788 1.05434 -1.05418 1.04340 3.13485 1.12600 -3.05960 -0.96815 -3.13788 -1.04030 1.05115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000018 0.008049 0.001616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.504826e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 20 10 21 22 23 5 6 7 10 8 11 9 12 13 26 27 9 14 15 16 28 17 29 30 31 32 18 33 19 34 18 35 19 36 37 38 21 39 40 41 42 24 43 44 25 45 46 47 48 49 50 51 52 1.3878 1.489 1.2543 1.4787 1.4902 1.4889 1.5441 1.5319 1.5737 1.5429 1.4252 1.4039 1.4254 1.4044 1.5407 1.1082 1.1053 1.4752 1.412 1.4122 1.4182 1.0952 1.4168 1.0949 1.1053 1.1044 1.1043 1.4151 1.0959 1.4141 1.0959 1.4175 1.0958 1.4179 1.096 1.096 1.096 1.5368 1.1035 1.1028 1.1045 1.123 1.5399 1.1199 1.1039 1.5406 1.12 1.1045 1.1055 1.1028 1.1062 1.1054 1.1046 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 10 21 21 22 5 5 5 6 6 7 4 4 8 4 4 9 4 4 4 13 13 26 5 5 9 6 6 8 1 1 2 5 5 16 6 6 17 7 7 7 30 30 31 8 8 18 9 9 19 11 11 18 12 12 19 14 14 16 15 15 17 1 1 1 21 21 39 3 3 3 20 20 41 3 3 3 24 24 43 3 3 3 25 25 45 22 22 22 47 47 48 23 23 23 50 50 51 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 20 22 23 23 6 7 10 7 10 10 8 11 11 9 12 12 13 26 27 26 27 27 9 14 14 8 15 15 2 4 4 16 28 28 17 29 29 30 31 32 31 32 32 18 33 33 19 34 34 18 35 35 19 36 36 16 37 37 17 38 38 21 39 40 39 40 40 20 41 42 41 42 42 24 43 44 43 44 44 25 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 116.9334 113.2284 112.2205 112.7695 101.7778 111.9519 108.3297 112.2166 115.8108 106.7539 110.2605 128.6755 121.0577 110.6035 128.8515 120.4777 114.2488 107.8465 107.2812 109.9318 110.455 106.7635 108.639 120.2674 131.0933 108.6556 120.629 130.7154 123.8292 112.991 123.1434 118.6113 120.5006 120.8809 118.9881 120.7133 120.2916 109.9115 111.3285 111.6182 107.9116 107.947 107.9845 118.7946 120.9228 120.2825 118.7863 120.9099 120.3034 120.5919 119.7509 119.6568 120.6051 119.8057 119.5888 120.6755 119.7593 119.565 120.5113 119.875 119.6135 109.8972 108.7951 104.8431 112.7784 110.1352 110.0823 113.9481 108.4461 112.5239 107.7847 107.1376 106.6622 112.783 111.0194 107.9989 110.3179 107.6301 106.8255 113.2323 111.2084 107.6318 109.7473 108.458 106.2642 112.3117 109.3319 110.2204 108.705 107.587 108.5972 112.0425 109.9027 110.4228 108.0853 107.6491 108.6343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 10 10 10 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 6 6 7 7 10 10 5 5 7 7 10 10 5 5 5 6 6 6 10 10 10 5 5 6 6 7 7 4 4 11 11 4 4 8 8 4 4 12 12 4 4 9 9 4 4 4 26 26 26 27 27 27 5 5 14 14 5 5 9 9 6 6 8 8 5 5 28 28 6 6 29 29 8 8 33 33 9 9 34 34 11 11 35 35 12 12 36 36 1 1 1 39 39 39 40 40 40 3 3 3 43 43 43 44 44 44 3 3 3 45 45 45 46 46 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 10 10 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 2 4 21 39 40 20 41 42 20 41 42 24 43 44 24 43 44 25 45 46 25 45 46 8 11 8 11 8 11 9 12 9 12 9 12 13 26 27 13 26 27 13 26 27 1 2 1 2 1 2 9 14 9 14 16 28 16 28 8 15 8 15 17 29 17 29 30 31 32 30 31 32 30 31 32 6 15 6 15 18 33 18 33 19 34 19 34 18 35 18 35 19 36 19 36 16 37 16 37 17 38 17 38 14 37 14 37 15 38 15 38 3 41 42 3 41 42 3 41 42 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 -5.2081 176.9283 -101.0786 22.8473 140.585 73.3123 -166.6575 -48.9122 -157.617 -37.5868 80.1585 -155.1444 80.4638 -36.337 76.0663 -48.3255 -165.1263 77.6151 -46.508 -162.5195 -153.0753 82.8017 -33.2099 -2.1576 178.7602 117.8736 -61.2086 -124.679 56.2388 2.5431 179.523 -117.3016 59.6783 119.7814 -63.2387 -57.3251 -179.8601 65.4637 56.3994 -66.1356 179.1882 -175.7126 61.7524 -52.9238 106.6402 -71.2402 -6.8809 175.2387 -132.6294 49.4901 1.067 -178.7537 -179.7694 0.4099 178.5641 -2.4058 -0.4308 178.5994 -2.0632 177.8889 -179.3343 0.6178 -177.1782 3.784 -0.4586 -179.4964 178.9937 59.4831 -61.2658 -59.6148 -179.1255 60.1256 57.9466 -61.5641 177.6871 0.6088 -179.3369 -179.5967 0.4576 -0.0961 179.9416 -179.8706 0.1671 -0.3645 179.887 179.5757 -0.1728 0.1497 179.9061 -178.8766 0.8798 0.064 -179.7019 179.106 -0.6599 -0.182 179.998 179.7805 -0.0395 -0.0305 -179.8933 179.7196 -0.1432 0.1572 179.9775 -179.5994 0.2209 0.1825 -179.9544 179.9489 -0.1879 64.5922 -55.8095 -170.2673 -56.9823 -177.3841 68.1582 179.6083 59.2066 -55.2512 -60.6037 60.1486 179.4487 64.172 -175.0758 -55.7756 -179.6256 -58.8733 60.4268 -60.4916 59.6923 179.522 64.4248 -175.3913 -55.5616 -179.8837 -59.6999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -1.7615 0.5678 -1.4109 2.3272 -140.3993 -139.1068 -148.9140 2.9154 -2.4373 -0.4218 2.4074 3.6999 -6.1073 2.9154 -2.4373 -0.4218 5.7329 2.0972 -70.9685 11.9152 26.7505 12.2323 15.7889 -6.7861 5.1119 -9.2231 -5931.9218 -2673.8068 -2296.9528 41.8681 -6.2146 144.2841 43.8967 -96.7106 17.9592 -1393.6942 -1300.5222 -780.8299 -11.5895 -26.4292 31.4888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:13,24,25,7,22,23,18,19,16,17,14,15,11,12,21,20,8,9,5,6,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1NCC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s1s2s4;s5;s6;s7;s8;s9;s11;s12;s14s16;s15s17;s1;s3s20;s3;s3;s22;s23;s7;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369869 0.1609782 0.1325842 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= 297 297 297 297 297 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20910 NPrTT= 105717 LenC2= 18435 LenP2D= 57086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 294 294 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.80312348747 -1057.98157840123 -0.178454913762 -1058.17132960724 -0.189751206015 -1056.53993689880 1.631392708447 -1058.09165126911 -1.551714370310 -1058.30016868956 -0.208517420457 -1058.30184563320 -0.001676943634 -1058.30244635993 -0.000600726729 -1058.30250889489 -0.000062534965 -1058.30251290479 -0.000004009893 -1058.30284978848 -0.000336883696 -1058.30285091099 -0.000001122508 -1058.30285051707 0.000000393924 -1058.30285126317 -0.000000746103 -1058.30285131002 -0.000000046854 -1058.30285131196 -0.000000001935 -1058.30285131251 -0.000000000551 -1058.30285131255 -0.000000000039 -1058.30285131253 0.000000000020 -1058.30285131 19 1.054560264275e+03 -7.067826670301e+03 2.652865694375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 4160749568 MDV= 3085801431 LenX= 3085801431 LenY= 3085708574 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.93041805e-01 2.23392773e-01 -5.55079514e-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 8 8 7 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 0.000429024 -0.003914827 -0.011758851 -0.008521786 0.006871811 0.044396226 -0.004863962 -0.003897585 -0.001300403 0.007209355 -0.005492811 -0.008855824 -0.005763734 -0.004350207 0.002832848 0.002116972 0.007033655 0.001978695 0.004922316 -0.003675442 0.003018919 -0.001215755 -0.001503327 0.006580086 0.000229049 0.000826154 0.007075775 0.012950882 -0.007121536 -0.028075000 -0.000781893 -0.001487680 0.009013574 0.000795839 0.001362131 0.008185753 0.015240141 -0.008065540 0.002841759 0.002318128 0.003629712 -0.011510146 -0.001688381 -0.003916384 -0.011466891 0.006413109 0.011186768 -0.004637319 -0.006075700 -0.010759167 -0.004156098 0.004394721 0.007978874 -0.005169474 -0.004313236 -0.007653734 -0.005349868 -0.016580020 0.025522204 0.013481240 0.020005103 -0.006058925 0.001326666 0.007886425 -0.017422628 -0.006869851 0.011278718 0.000478884 -0.015887923 -0.009509752 -0.009681768 -0.000470246 -0.003751316 0.009485159 -0.008649088 -0.005485950 -0.001123084 0.003438413 -0.001486211 0.005468541 0.003071452 0.000997724 0.002114828 0.007638748 -0.001331985 -0.002233105 0.007684932 0.005775247 -0.002916846 0.003839197 0.001039496 0.004505395 -0.005149485 -0.003647337 -0.003325116 -0.004708486 -0.001251250 -0.002555434 -0.006819166 0.001458164 0.002448324 -0.006868941 0.003070165 0.005493019 0.000743625 -0.003056481 -0.005652056 0.000698904 0.002270078 0.003912642 -0.004303016 -0.002124978 -0.003996770 -0.004403433 -0.001284137 -0.004983275 0.003103476 0.000885034 0.005413245 0.006432146 -0.000267849 0.002830067 -0.005435872 -0.010231049 0.008308273 0.009865457 -0.012076303 0.006037753 0.008272216 0.006650212 0.003710202 0.005099553 -0.013926088 0.004740825 0.006309244 -0.001462581 -0.007786683 0.001717764 -0.004438370 -0.000029330 -0.004916468 0.005300930 0.001077860 -0.002993695 -0.002026114 -0.005479933 0.004194473 0.002182480 0.006015069 0.001872938 0.005250499 -0.002759719 0.000778661 -0.003907592 0.001391516 -0.005737197 0.044396226 0.007895115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1058.32986812733 -1058.32990351567 -0.000035388337 -1058.33040823136 -0.000504715694 -1058.33040703440 0.000001196962 -1058.33040994460 -0.000002910204 -1058.33040986312 0.000000081479 -1058.33041006396 -0.000000200841 -1058.33041006659 -0.000000002628 -1058.33041006683 -0.000000000236 -1058.33041006696 -0.000000000130 -1058.33041006695 0.000000000003 -1058.33041007 11 1.052865566529e+03 -6.975797872699e+03 2.608014085809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 4160749568 MDV= 3085801431 LenX= 3085801431 LenY= 3085708574 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= 46360 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800849 -18.753282 -13.986876 -10.024009 -9.951852 -9.933002 -9.927073 -9.918772 -9.913135 -9.909549 -9.909243 -9.907912 -9.906647 -9.904113 -9.903636 -9.903384 -9.902791 -9.902756 -9.902403 -9.900177 -9.900023 -9.897321 -9.884469 -9.874539 -9.872877 -1.002680 -0.925372 -0.835287 -0.809788 -0.763558 -0.738420 -0.703011 -0.697214 -0.683139 -0.671489 -0.669470 -0.648069 -0.643507 -0.624897 -0.581352 -0.572329 -0.556681 -0.548949 -0.528736 -0.524364 -0.514983 -0.502817 -0.488127 -0.466215 -0.445031 -0.442007 -0.431012 -0.427271 -0.413694 -0.413089 -0.403679 -0.398134 -0.394970 -0.385544 -0.385170 -0.382011 -0.374991 -0.371907 -0.367925 -0.362610 -0.354882 -0.348375 -0.341838 -0.336050 -0.331239 -0.324502 -0.320819 -0.313342 -0.311683 -0.309292 -0.306358 -0.305267 -0.297367 -0.296847 -0.296029 -0.286668 -0.284066 -0.280664 -0.276317 -0.252305 -0.248158 -0.231920 -0.220585 -0.210731 -0.192083 -0.161663 -0.060358 -0.048477 -0.036801 -0.021122 0.004363 0.053803 0.066085 0.077986 0.085118 0.086976 0.091427 0.101322 0.104885 0.109754 0.111245 0.117628 0.122479 0.123722 0.128636 0.129956 0.134000 0.137872 0.142113 0.146284 0.147300 0.149625 0.154791 0.159319 0.164968 0.168772 0.172688 0.176779 0.179770 0.182659 0.183596 0.188398 0.191123 0.193895 0.194593 0.196367 0.203994 0.207624 0.210941 0.212666 0.215552 0.220977 0.226701 0.232300 0.235170 0.241771 0.252240 0.254394 0.259959 0.267775 0.271166 0.277923 0.285042 0.285518 0.289685 0.293522 0.296263 0.305455 0.307817 0.315070 0.318624 0.327251 0.328209 0.332584 0.333972 0.343692 0.346315 0.352899 0.354768 0.357396 0.363085 0.366349 0.366996 0.373300 0.376361 0.382650 0.388454 0.392117 0.394684 0.400574 0.402553 0.414737 0.418844 0.423952 0.426601 0.435828 0.442462 0.444075 0.447484 0.454270 0.461939 0.466097 0.469276 0.471675 0.478940 0.485051 0.492328 0.503036 0.510434 0.520893 0.524810 0.529542 0.538743 0.548403 0.558555 0.570335 0.584791 0.591880 0.598495 0.606384 0.612770 0.621534 0.639069 0.645509 0.650950 0.659517 0.672760 0.704953 0.714733 0.719061 0.765324 0.774817 0.783650 0.813782 0.821250 0.826362 0.837662 0.842684 0.859051 0.871971 0.877569 0.896919 0.904166 0.921007 0.922417 0.931618 0.938044 0.959865 0.966894 0.970799 0.982102 0.987228 0.993621 1.001869 1.007265 1.016594 1.023361 1.042665 1.060718 1.063699 1.073952 1.078136 1.082754 1.110501 1.114270 1.118920 1.135103 1.140754 1.145786 1.162495 1.173018 1.179129 1.194504 1.198857 1.210076 1.214668 1.224211 1.240502 1.257216 1.280341 1.296996 1.314162 1.332995 1.360710 1.370016 1.378956 1.384709 1.418184 1.464450 1.489011 1.508884 1.540783 1.788217 1.821600 22.295218 22.457650 22.486025 22.491452 22.536032 22.555337 22.560911 22.590348 22.593187 22.603095 22.619978 22.639794 22.647348 22.654807 22.666886 22.688761 22.709732 22.729669 22.750320 22.785255 22.816474 22.826475 31.544562 41.547894 41.595067 29.114941 29.116346 22.049662 15.955840 15.958100 15.955458 15.957840 15.959120 15.959146 15.951912 15.952105 15.951785 15.951878 15.955626 15.954956 15.955700 15.954790 15.956057 15.956073 15.953958 15.953574 15.957912 15.957007 15.956943 15.956891 2.483071 2.802370 1.729942 1.454033 1.494487 1.483708 1.562020 1.520926 1.396417 1.521810 1.626321 1.542088 1.672154 1.549543 1.570208 1.436896 1.378659 1.471365 1.538493 1.521244 1.437189 1.413378 1.476854 1.220740 1.280755 1.177457 1.321295 1.143393 1.353895 1.361368 1.546666 1.196063 1.298939 1.141888 1.224432 1.375179 1.185413 1.437578 1.307810 1.262251 1.338742 1.335424 1.295127 1.049274 1.268183 1.161251 1.311899 1.344655 1.187732 1.208542 1.275264 1.225189 1.372154 1.423275 1.491275 1.322783 1.395865 1.655963 1.379033 1.542008 1.905126 1.880765 1.196818 1.700120 1.250885 1.693513 1.467294 1.708999 1.761780 1.675143 1.509459 2.169190 1.048888 1.551577 1.047971 1.266646 1.109639 1.229918 1.187553 1.051805 1.736438 1.128106 1.216549 1.248218 1.394642 1.192935 1.203468 1.192721 1.305046 1.419095 1.130393 1.448634 1.288605 1.110553 1.229428 1.219754 1.275296 1.344200 1.109068 1.270500 1.205807 1.381890 1.158458 1.327694 1.267347 1.331831 1.425337 1.469061 1.272332 1.248199 1.466876 1.188509 1.191540 1.296371 1.177523 1.343283 1.326084 1.349501 1.403233 1.397830 1.607772 1.652785 1.653086 1.550389 1.494663 1.529837 1.548030 1.664704 1.700873 1.404825 1.561155 1.687763 1.678139 1.599911 1.810153 1.630732 1.611999 1.912201 1.787177 1.933476 1.949746 1.779634 1.974522 1.925479 1.728163 2.023436 1.666887 1.968145 1.795141 1.771494 2.061741 2.131676 2.091761 2.183441 1.892404 2.063331 2.088490 2.096930 1.984423 2.142156 2.171475 2.060967 2.108084 1.824199 2.260367 1.966725 1.861337 2.200884 1.882949 2.136569 1.801880 1.957916 2.230035 1.886870 2.000236 1.915705 2.118275 2.031578 2.303384 2.234735 2.599810 2.869677 1.932682 1.920222 2.661114 2.638414 2.150537 2.726706 2.553360 2.616521 2.356160 2.368488 2.383068 2.521150 2.456671 2.391187 2.516440 2.558910 2.621175 2.785592 2.789191 2.988412 2.907872 2.944604 2.809183 2.940281 2.861423 2.782506 2.829225 2.858569 2.900204 2.930129 2.929114 2.943719 2.906157 3.031816 2.925101 2.844077 2.726493 2.725478 2.729661 2.686985 2.762440 2.638613 2.688539 2.707778 2.675674 2.670589 2.649515 2.667492 2.545691 2.715817 2.684251 2.629769 2.757417 2.685234 2.790043 2.718258 2.965624 2.823060 3.105392 3.093060 2.945610 3.045970 2.833641 2.935476 2.907539 2.974255 3.509425 2.948420 3.103822 3.826628 5.237028 5.397442 57.409477 57.406673 57.401257 57.402788 57.406554 57.408769 57.410654 57.406590 57.405415 57.400853 57.383532 57.403212 57.385496 57.381950 57.381474 57.401216 57.405514 57.410156 57.396571 57.410247 57.387388 57.383671 80.072115 105.845596 105.838367 1.052865566529D+03 PT62517.400S Wed May 3 02:27:11 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13232 0.85926 0.94963 0.88860 1.04188 1.21172 1.19895 0.17580 0.37826 0.36121 1.13247 0.85919 0.97419 0.83628 1.25408 1.07622 1.07189 0.41731 0.38146 0.19865 1.15941 0.83081 0.83820 0.74794 1.10308 0.95390 0.96588 0.24860 0.08322 0.09543 1.17421 0.81355 0.71902 0.63553 0.87867 0.87337 0.89992 0.08254 0.10623 -0.06330 1.17434 0.81357 0.75301 0.42006 0.80868 0.89242 0.90258 0.14444 -0.01044 -0.21225 1.17434 0.81357 0.75314 0.42435 0.81354 0.88696 0.90262 0.12322 -0.01244 -0.20239 1.17424 0.81416 0.72461 0.62101 0.87339 0.91763 0.88976 0.10482 0.18368 0.13259 1.17429 0.81363 0.75752 0.41155 0.81455 0.89285 0.93484 0.15228 0.01717 -0.12929 1.17429 0.81363 0.75748 0.41358 0.81726 0.89038 0.93561 0.13312 0.03670 -0.14379 1.17452 0.81374 0.80022 0.23324 0.84644 0.76587 0.87125 0.06827 0.15068 0.07151 1.17430 0.81394 0.74967 0.54676 0.80859 0.89504 0.94936 0.19416 0.10112 0.22920 1.17429 0.81393 0.74937 0.54840 0.81048 0.89599 0.94745 0.19190 0.10182 0.22758 1.17418 0.81429 0.72233 0.69641 0.89832 0.92225 0.91476 0.17588 0.21829 0.18360 1.17430 0.81397 0.74934 0.54281 0.80728 0.89173 0.94861 0.19996 0.11753 0.18125 1.17431 0.81396 0.74950 0.54436 0.80742 0.89134 0.94827 0.20593 0.11042 0.17973 1.17437 0.81411 0.75476 0.51815 0.80424 0.90081 0.91832 0.22435 0.17540 -0.03627 1.17438 0.81411 0.75486 0.52022 0.80424 0.90008 0.91874 0.22459 0.17480 -0.03637 1.17438 0.81410 0.75479 0.52154 0.79930 0.88979 0.93120 0.20137 0.09455 0.06088 1.17438 0.81410 0.75464 0.52236 0.79998 0.88982 0.93093 0.19819 0.09777 0.06153 1.17430 0.81412 0.74363 0.62114 0.79515 0.92667 0.90815 0.05949 0.18823 0.11779 1.17425 0.81412 0.73207 0.62888 0.91582 0.87057 0.88622 0.14620 0.11147 0.09395 1.17427 0.81420 0.73446 0.59420 0.91833 0.85831 0.88549 0.14635 0.06275 0.12947 1.17427 0.81421 0.73482 0.59068 0.87083 0.92149 0.86758 0.12794 0.12114 0.08944 1.17420 0.81430 0.72521 0.68645 0.93048 0.88694 0.91252 0.24010 0.16820 0.21013 1.17420 0.81431 0.72524 0.68668 0.92388 0.90295 0.90363 0.22974 0.18793 0.20220 0.51702 0.25604 0.51695 0.25446 0.52092 0.21713 0.52140 0.22097 0.51566 0.26687 0.51507 0.24901 0.51505 0.24831 0.52129 0.23241 0.52147 0.23387 0.52025 0.24976 0.52038 0.25120 0.52041 0.25033 0.52056 0.25081 0.51882 0.24082 0.51804 0.25072 0.51912 0.23714 0.51847 0.30383 0.52094 0.29943 0.52463 0.25392 0.52118 0.30510 0.52242 0.24615 0.51816 0.26191 0.51052 0.23845 0.51486 0.27293 0.51850 0.26010 0.51068 0.24468 0.51475 0.26713 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 O O N 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 -0.197620 -0.201737 -0.026488 -0.119739 0.313582 0.323080 -0.435893 0.160613 0.171735 0.204258 -0.462136 -0.461208 -0.720291 -0.426785 -0.425242 -0.248238 -0.249635 -0.241887 -0.243703 -0.348669 -0.373536 -0.317823 -0.312406 -0.748526 -0.750759 0.226941 0.228589 0.261953 0.257632 0.217475 0.235920 0.236648 0.246307 0.244664 0.229987 0.228426 0.229265 0.228629 0.240360 0.231244 0.243740 0.177697 0.179627 0.221459 0.173729 0.231433 0.219939 0.251023 0.212212 0.221398 0.244633 0.218123 0.00000 -9.93300 -9.92707 -9.91877 -9.91313 -9.90955 -9.90924 -9.90791 -9.90665 -9.90411 -9.90364 -9.90338 -9.90279 -9.90276 -9.90240 -9.90018 -9.90002 -9.89732 -9.88447 -9.87454 -9.87288 -1.00268 -0.92537 -0.83529 -0.80979 -0.76356 -0.73842 -0.70301 -0.69721 -0.68314 -0.67149 -0.66947 -0.64807 -0.64351 -0.62490 -0.58135 -0.57233 -0.55668 -0.54895 -0.52874 -0.52436 -0.51498 -0.50282 -0.48813 -0.46621 -0.44503 -0.44201 -0.43101 -0.42727 -0.41369 -0.41309 -0.40368 -0.39813 -0.39497 -0.38554 -0.38517 -0.38201 -0.37499 -0.37191 -0.36792 -0.36261 -0.35488 -0.34837 -0.34184 -0.33605 -0.33124 -0.32450 -0.32082 -0.31334 -0.31168 -0.30929 -0.30636 -0.30527 -0.29737 -0.29685 -0.29603 -0.28667 -0.28407 -0.28066 -0.27632 -0.25230 -0.24816 -0.23192 -0.22058 -0.21073 -0.19208 -0.16166 -0.06036 -0.04848 -0.03680 -0.02112 0.00436 0.05380 0.06609 0.07799 0.08512 0.08698 0.09143 0.10132 0.10489 0.10975 0.11125 0.11763 0.12248 0.12372 0.12864 0.12996 0.13400 0.13787 0.14211 0.14628 0.14730 0.14963 0.15479 0.15932 0.16497 0.16877 0.17269 0.17678 0.17977 0.18266 0.18360 0.18840 0.19112 0.19390 0.19459 0.19637 0.20399 0.20762 0.21094 0.21267 0.21555 0.22098 0.22670 0.23230 0.23517 0.24177 0.25224 0.25439 0.25996 0.26778 0.27117 0.27792 0.28504 0.28552 0.28969 0.29352 0.29626 0.30546 0.30782 0.31507 0.31862 0.32725 0.32821 0.33258 0.33397 0.34369 0.34631 0.35290 0.35477 0.35740 0.36309 0.36635 0.36700 0.37330 0.37636 0.38265 0.38845 0.39212 0.39468 0.40057 0.40255 0.41474 0.41884 0.42395 0.42660 0.43583 0.44246 0.44407 0.44748 0.45427 0.46194 0.46610 0.46928 0.47167 0.47894 0.48505 0.49233 0.50304 0.51043 0.52089 0.52481 0.52954 0.53874 0.54840 0.55856 0.57034 0.58479 0.59188 0.59850 0.60638 0.61277 0.62153 0.63907 0.64551 0.65095 0.65952 0.67276 0.70495 0.71473 0.71906 0.76532 0.77482 0.78365 0.81378 0.82125 0.82636 0.83766 0.84268 0.85905 0.87197 0.87757 0.89692 0.90417 0.92101 0.92242 0.93162 0.93804 0.95987 0.96689 0.97080 0.98210 0.98723 0.99362 1.00187 1.00726 1.01659 1.02336 1.04267 1.06072 1.06370 1.07395 1.07814 1.08275 1.11050 1.11427 1.11892 1.13510 1.14075 1.14579 1.16249 1.17302 1.17913 1.19450 1.19886 1.21008 1.21467 1.22421 1.24050 1.25722 1.28034 1.29700 1.31416 1.33300 1.36071 1.37002 1.37896 1.38471 1.41818 1.46445 1.48901 1.50888 1.54078 1.78822 1.82160 22.29522 22.45765 22.48602 22.49145 22.53603 22.55534 22.56091 22.59035 22.59319 22.60309 22.61998 22.63979 22.64735 22.65481 22.66689 22.68876 22.70973 22.72967 22.75032 22.78525 22.81647 22.82647 31.54456 41.54789 41.59507 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 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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 1.13240 0.85923 0.95249 0.89987 1.07411 1.17093 1.17105 0.26723 0.36556 0.34181 1.13250 0.85915 0.96983 0.87356 1.19485 1.11898 1.06943 0.41268 0.38579 0.24831 1.15940 0.83091 0.82880 0.76451 1.16526 0.94656 0.89525 0.36462 0.10910 0.04447 1.17430 0.81362 0.71449 0.69097 0.85934 0.86226 0.88645 0.06559 0.04163 0.04760 1.17438 0.81364 0.75003 0.45132 0.85233 0.81353 0.92021 -0.04767 0.13119 -0.10801 1.17436 0.81364 0.74992 0.45956 0.89851 0.81369 0.87911 -0.16354 0.13575 -0.10019 1.17432 0.81417 0.72426 0.64679 0.90111 0.84982 0.89270 0.13415 0.09195 0.17494 1.17435 0.81370 0.75370 0.45633 0.89993 0.81451 0.89651 -0.07169 0.13291 -0.01858 1.17434 0.81369 0.75297 0.46414 0.88458 0.81096 0.91675 -0.04913 0.17571 -0.09584 1.17466 0.81371 0.80380 0.27644 0.81644 0.78672 0.82011 0.06623 0.12830 0.04162 1.17435 0.81397 0.75019 0.56931 0.89210 0.80064 0.93124 0.10325 0.17767 0.20159 1.17435 0.81390 0.75052 0.57203 0.91008 0.80612 0.90765 0.19638 0.20827 0.09400 1.17422 0.81433 0.72185 0.70541 0.89101 0.89493 0.92616 0.17099 0.18535 0.21896 1.17436 0.81402 0.74855 0.55927 0.89128 0.80650 0.92200 0.11741 0.19839 0.17818 1.17435 0.81401 0.74870 0.55853 0.90416 0.80957 0.90641 0.20654 0.20300 0.08411 1.17441 0.81413 0.75423 0.53361 0.88277 0.80436 0.91432 0.05208 0.21622 0.10169 1.17441 0.81414 0.75422 0.52981 0.88976 0.80769 0.90541 0.10643 0.22230 0.04924 1.17442 0.81413 0.75493 0.53045 0.90119 0.80252 0.89711 0.16665 0.20925 -0.01696 1.17442 0.81413 0.75444 0.53316 0.87962 0.80026 0.92190 0.02491 0.17971 0.15597 1.17442 0.81409 0.74718 0.63490 0.74994 0.84982 0.98334 0.04095 0.12509 0.20295 1.17433 0.81420 0.73418 0.62094 0.88906 0.86293 0.88281 0.12320 0.09193 0.13838 1.17436 0.81426 0.73409 0.61569 0.92269 0.90460 0.79463 0.16348 0.15894 0.03071 1.17435 0.81426 0.73366 0.61475 0.85805 0.84623 0.91832 0.14087 0.08090 0.13154 1.17425 0.81433 0.72630 0.68790 0.92943 0.89220 0.88490 0.23515 0.17642 0.16713 1.17426 0.81433 0.72672 0.68395 0.91224 0.89383 0.89755 0.19552 0.18636 0.18273 0.51379 0.27179 0.51196 0.25054 0.51287 0.21341 0.51677 0.23073 0.51072 0.27593 0.51010 0.25673 0.51038 0.25824 0.51631 0.24301 0.51641 0.24369 0.51586 0.25867 0.51624 0.26023 0.51610 0.25927 0.51621 0.25953 0.50943 0.25650 0.51381 0.26105 0.51503 0.26525 0.50844 0.30545 0.51313 0.30195 0.51797 0.26707 0.51285 0.30164 0.51764 0.27502 0.51288 0.28893 0.50770 0.23394 0.50961 0.28513 0.51233 0.27841 0.50961 0.27264 0.50933 0.28288 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 O O N 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 -0.234678 -0.265086 -0.108881 -0.156237 0.249063 0.339200 -0.404220 0.148332 0.151823 0.271964 -0.414310 -0.433294 -0.703218 -0.409955 -0.409392 -0.247842 -0.253420 -0.233691 -0.238530 -0.322692 -0.331959 -0.313438 -0.312938 -0.688003 -0.667481 0.214428 0.237505 0.273716 0.252504 0.213354 0.233170 0.231386 0.240680 0.239900 0.225466 0.223523 0.224636 0.224251 0.234073 0.225135 0.219724 0.186109 0.184925 0.214959 0.185504 0.207345 0.198186 0.258352 0.205256 0.209258 0.217745 0.207792 0.00000 -7.65663894e-01 -1.03216511e-03 -3.94468198e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9461 -0.0026 -1.0026 2.1892 -131.0619 -146.5931 -144.8956 2.1195 -0.3003 0.8181 9.7883 -5.7429 -4.0454 2.1195 -0.3003 0.8181 -0.0545 -69.3222 60.7226 -15.0689 13.4393 17.9165 22.6987 -37.3040 35.3089 2.0645 -6919.9440 -1805.4626 -2889.1880 -122.2579 501.0873 -322.1308 -305.5885 512.4446 -205.4751 -1422.9258 -1622.1773 -799.9132 -88.7505 239.0814 -71.6685 0 -1058.3304101 6.537E-9 2.233E-5 7.2773499,-4.269699,-3.0076509,1.5758111,-0.2232373,0.608238 C01 [X(C22H27N1O2)] -0.7656639 -0.0010322 -0.3944682 @ -0.000039810 0.000047738 0.000031715 -0.000023896 0.000059585 0.000009940 -0.000008826 0.000008896 0.000026467 -0.000023708 -0.000125372 0.000007918 0.000011413 0.000008901 0.000002212 0.000018907 0.000049059 -0.000017150 0.000011036 0.000051732 -0.000020678 -0.000024236 -0.000000800 -0.000014402 0.000024534 -0.000000918 0.000009262 -0.000016842 0.000012757 0.000006760 -0.000007105 -0.000001642 -0.000000870 0.000005185 -0.000016089 0.000023611 0.000007304 -0.000007331 0.000005115 0.000006819 0.000012648 -0.000001276 -0.000005093 -0.000000680 -0.000005469 0.000006710 0.000012734 -0.000005903 -0.000011791 0.000006178 -0.000011205 -0.000004613 0.000002204 0.000007705 0.000005622 -0.000003383 0.000008975 0.000101559 -0.000100148 -0.000023844 0.000052161 0.000009892 0.000018239 0.000005162 -0.000021412 -0.000032863 -0.000033809 -0.000041131 -0.000019490 0.000011240 -0.000019903 0.000013695 0.000047478 -0.000004968 -0.000043464 0.000003391 0.000008164 0.000009824 -0.000017196 -0.000010464 -0.000013626 -0.000000964 -0.000001756 0.000003734 -0.000022688 0.000001439 -0.000006970 0.000002112 0.000003669 0.000002468 0.000009838 0.000004980 -0.000001675 -0.000001393 0.000001640 -0.000008694 0.000001205 0.000002789 -0.000004753 0.000001635 -0.000000420 -0.000004667 0.000000085 0.000005137 -0.000000494 0.000006236 -0.000010540 -0.000002783 0.000000637 0.000003749 -0.000002368 0.000001935 -0.000000997 -0.000003874 -0.000010452 0.000012236 0.000001903 -0.000006933 0.000012914 -0.000004066 -0.000003408 0.000006021 -0.000024832 0.000000526 0.000000184 -0.000005322 -0.000010155 0.000004449 0.000002041 -0.000011959 0.000011522 -0.000001267 -0.000007541 -0.000011238 0.000007775 0.000006404 0.000013140 0.000029064 -0.000001766 -0.000007524 0.000008013 -0.000015113 0.000004433 -0.000003855 -0.000002997 0.000003186 0.000001701 -0.000001252 0.000008247 0.000033460 -0.000026338 0.000000353 0.000007329 -0.000009245 -0.000003862 0.000006933 310.2408999999998 AuxInfo=1/0/N:13,24,25,7,22,23,18,19,16,17,14,15,11,12,21,20,8,9,5,6,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1NCC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s1s2s4;s5;s6;s7;s8;s9;s11;s12;s14s16;s15s17;s1;s3s20;s3;s3;s22;s23;s7;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000032942 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C22H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:13,24,25,7,22,23,18,19,16,17,14,15,11,12,21,20,8,9,5,6,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1NCC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s1s2s4;s5;s6;s7;s8;s9;s11;s12;s14s16;s15s17;s1;s3s20;s3;s3;s22;s23;s7;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26075.inp" -scrdir="/scratch/" chk=000032942-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 000032942 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 16 16 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000337 0.000065 0.068671 0.023955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.351593e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2256.5878512180 304 708 304 91 91 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 52 52 52 1.00e+00 60 F C22H27NO2 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 0 310.2408999999998 AuxInfo=1/0/N:13,24,25,7,22,23,18,19,16,17,14,15,11,12,21,20,8,9,5,6,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:52OO1NCC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s6s8;s1s2s4;s5;s6;s7;s8;s9;s11;s12;s14s16;s15s17;s1;s3s20;s3;s3;s22;s23;s7;s7;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3369869 0.1609782 0.1325842 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= 20910 NPrTT= 105717 LenC2= 18435 LenP2D= 57086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 293 293 294 294 294 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1057.86436036085 -1058.02183826392 -0.157477903060 -1058.12014147538 -0.098303211463 -1057.17769194894 0.942449526441 -1058.24248259435 -1.064790645415 -1058.31340739494 -0.070924800588 -1058.32954636250 -0.016138967565 -1058.33006228742 -0.000515924917 -1058.33018471658 -0.000122429160 -1058.33019707342 -0.000012356841 -1058.33022136890 -0.000024295476 -1058.33022092550 0.000000443397 -1058.33022208082 -0.000001155319 -1058.33022275121 -0.000000670386 -1058.33022287701 -0.000000125808 -1058.33022288479 -0.000000007775 -1058.33022288528 -0.000000000487 -1058.33022288541 -0.000000000136 -1058.33022288542 -0.000000000011 -1058.33022289 19 1.052866629682e+03 -6.975799501585e+03 2.608014797800e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134806. IVT= 300666 IEndB= 300666 NGot= 4160749568 MDV= 3085800923 LenX= 3085800923 LenY= 3085708066 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= 46360 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088849308. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 6.17D+02 1.53D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 1.48D+02 1.88D+00. 156 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.58D-01 6.24D-02. 156 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.42D-04 8.54D-04. 89 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.22D-08 1.64D-05. 6 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 4.24D-12 2.37D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 2.04D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 721 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.526 17.098 291.379 19.918 -5.405 177.138 489.519 28.922 584.769 60.644 -25.071 291.183 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5756.200S Wed May 3 02:39:26 2017 -18.80086 -18.75328 -13.98676 -10.02400 -9.95184 -9.93300 -9.92705 -9.91875 -9.91311 -9.90955 -9.90924 -9.90791 -9.90664 -9.90411 -9.90363 -9.90339 -9.90280 -9.90276 -9.90241 -9.90018 -9.90002 -9.89733 -9.88447 -9.87455 -9.87287 -1.00268 -0.92537 -0.83525 -0.80979 -0.76357 -0.73842 -0.70301 -0.69721 -0.68313 -0.67149 -0.66947 -0.64806 -0.64351 -0.62490 -0.58134 -0.57233 -0.55667 -0.54896 -0.52873 -0.52437 -0.51499 -0.50281 -0.48812 -0.46622 -0.44503 -0.44201 -0.43100 -0.42725 -0.41369 -0.41308 -0.40367 -0.39813 -0.39497 -0.38554 -0.38517 -0.38200 -0.37499 -0.37191 -0.36792 -0.36260 -0.35489 -0.34837 -0.34184 -0.33605 -0.33123 -0.32450 -0.32082 -0.31334 -0.31168 -0.30929 -0.30636 -0.30526 -0.29737 -0.29685 -0.29603 -0.28666 -0.28406 -0.28066 -0.27632 -0.25231 -0.24816 -0.23192 -0.22058 -0.21074 -0.19209 -0.16158 -0.06036 -0.04847 -0.03681 -0.02112 0.00436 0.05383 0.06610 0.07799 0.08515 0.08701 0.09146 0.10133 0.10489 0.10976 0.11130 0.11766 0.12250 0.12375 0.12865 0.12996 0.13399 0.13788 0.14212 0.14630 0.14731 0.14965 0.15483 0.15932 0.16499 0.16878 0.17268 0.17678 0.17977 0.18268 0.18359 0.18841 0.19118 0.19391 0.19462 0.19637 0.20400 0.20764 0.21096 0.21265 0.21555 0.22099 0.22671 0.23234 0.23518 0.24180 0.25225 0.25441 0.25997 0.26779 0.27118 0.27796 0.28506 0.28555 0.28970 0.29358 0.29634 0.30549 0.30784 0.31509 0.31867 0.32725 0.32822 0.33258 0.33399 0.34370 0.34633 0.35293 0.35482 0.35740 0.36311 0.36637 0.36702 0.37331 0.37638 0.38266 0.38852 0.39216 0.39469 0.40057 0.40258 0.41474 0.41886 0.42394 0.42662 0.43585 0.44248 0.44408 0.44753 0.45431 0.46195 0.46611 0.46928 0.47168 0.47895 0.48505 0.49237 0.50306 0.51049 0.52094 0.52481 0.52958 0.53876 0.54848 0.55859 0.57036 0.58480 0.59193 0.59851 0.60638 0.61279 0.62156 0.63911 0.64550 0.65096 0.65951 0.67277 0.70494 0.71476 0.71906 0.76535 0.77482 0.78371 0.81379 0.82128 0.82636 0.83767 0.84276 0.85907 0.87198 0.87758 0.89693 0.90418 0.92102 0.92242 0.93163 0.93806 0.95988 0.96692 0.97085 0.98212 0.98726 0.99364 1.00190 1.00729 1.01661 1.02337 1.04270 1.06072 1.06370 1.07397 1.07814 1.08276 1.11050 1.11427 1.11893 1.13510 1.14075 1.14579 1.16250 1.17301 1.17914 1.19451 1.19885 1.21011 1.21467 1.22422 1.24053 1.25724 1.28036 1.29696 1.31418 1.33302 1.36072 1.37001 1.37899 1.38472 1.41822 1.46446 1.48906 1.50889 1.54088 1.78827 1.82163 22.29522 22.45765 22.48604 22.49146 22.53605 22.55534 22.56093 22.59035 22.59319 22.60309 22.61999 22.63980 22.64736 22.65482 22.66688 22.68876 22.70973 22.72967 22.75032 22.78526 22.81648 22.82648 31.54468 41.54789 41.59507 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 O O N 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 -0.234864 -0.265214 -0.108853 -0.156112 0.249356 0.338612 -0.404154 0.148200 0.152116 0.272538 -0.414371 -0.433198 -0.703331 -0.409980 -0.409477 -0.247851 -0.253441 -0.233685 -0.238513 -0.322473 -0.332118 -0.313469 -0.312820 -0.687832 -0.667389 0.214363 0.237486 0.273724 0.252473 0.213383 0.233192 0.231396 0.240673 0.239931 0.225476 0.223557 0.224635 0.224264 0.233994 0.225062 0.219742 0.186057 0.184870 0.214957 0.185492 0.207267 0.198139 0.258266 0.205221 0.209242 0.217676 0.207789 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.234864 -0.265214 -0.108853 -0.156112 0.249356 0.338612 0.047694 0.148200 0.152116 0.272538 -0.140647 -0.180725 -0.025360 -0.169308 -0.169547 -0.022375 -0.029884 -0.009050 -0.014250 0.136582 0.073681 0.086358 0.079939 -0.026205 -0.032681 0.00000 6.47853370e-01 4.79493900e-01 -3.02342630e-01 2.85526458e+02 1.70982414e+01 2.91379395e+02 1.99184546e+01 -5.40465900e+00 1.77138437e+02 -8.1706 -2.0682 -0.0008 -0.0007 -0.0006 6.4114 8.6484 29.2778 41.1560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.9238 29.2358 41.1257 50.4385 58.5438 80.0877 84.7718 90.6271 93.7868 103.7208 126.2363 139.3300 158.2796 181.4303 188.4420 205.2394 212.3663 234.2617 267.3752 269.0098 277.6084 296.7949 306.8149 324.2622 327.7522 354.7800 384.9813 408.3108 422.9260 423.8912 454.2098 457.9838 480.2356 510.2674 530.5825 554.7393 570.6845 608.3631 618.8325 669.2177 690.3890 701.7733 723.4021 746.5660 753.4835 757.8119 766.7125 773.4907 793.1256 795.0034 801.2347 809.5172 877.1570 881.9333 888.5709 909.1548 917.8451 935.1529 937.3644 951.2801 957.1484 983.8175 987.7811 995.7810 997.7312 1021.4231 1022.4692 1028.7710 1054.0937 1067.7023 1074.4680 1082.3639 1084.6872 1089.1418 1096.5218 1108.7561 1115.0477 1121.0100 1161.0462 1168.9659 1171.7984 1182.2082 1186.8955 1207.0842 1214.0416 1241.1282 1249.5209 1264.7618 1269.7799 1284.7457 1294.7510 1299.0592 1304.7039 1326.9805 1350.0565 1362.3098 1370.6574 1377.5000 1377.7702 1386.4787 1387.0900 1393.0101 1403.7564 1437.1734 1443.0120 1449.9805 1451.7557 1464.1486 1466.5121 1468.8505 1471.4493 1473.6608 1476.3365 1479.5512 1483.9863 1486.4893 1487.2467 1489.8510 1591.4159 1592.1142 1608.7439 1615.8936 1621.8242 2828.1785 2851.5800 2863.1898 2979.9575 2983.3818 2985.7272 2989.1106 3030.7594 3042.3107 3046.6082 3049.7094 3050.6819 3073.7945 3075.7857 3078.9568 3084.3086 3089.4052 3101.0425 3103.3200 3121.5491 3123.0922 3132.4856 3134.6071 3146.2554 3147.3833 3160.8700 3162.0852 4.3383 4.0218 3.8427 4.6707 3.9618 3.4082 2.1314 3.2108 2.3496 4.2479 2.7021 4.0677 3.5647 1.7169 1.7201 2.0856 1.5569 3.6077 1.6990 2.6257 2.1520 2.1189 3.3534 3.4144 2.7745 3.4671 4.6606 5.6104 3.0405 2.6718 3.8669 2.5353 3.1487 5.1979 2.9810 3.5251 3.3774 4.9226 6.3930 5.1583 7.3352 2.9960 5.0232 2.3402 1.5699 3.8755 1.9065 1.4406 1.2193 1.1603 2.5832 2.6324 1.4043 2.0536 1.8297 1.9602 1.9979 2.5020 2.1724 1.5084 1.6187 1.3284 1.3493 5.6851 3.7940 2.2387 2.1925 2.0802 2.6934 2.1672 1.9600 2.3441 2.7071 2.1247 1.8558 1.9210 1.5711 1.8681 2.9897 1.2013 1.2101 2.1104 2.0804 2.2745 3.1548 1.8758 1.2125 1.2724 1.2757 1.1646 1.2385 1.4858 1.9044 1.4272 1.3333 1.3348 1.3074 5.9938 1.4818 1.2329 1.2320 1.2131 3.8282 2.2492 2.6920 1.0861 1.0901 1.0625 2.1722 1.1630 1.0732 1.0626 1.0433 1.0468 2.9237 1.0726 1.1456 1.0818 6.9377 6.8455 8.5628 7.7933 7.3166 1.0714 1.0723 1.0715 1.0353 1.0361 1.0397 1.0574 1.0588 1.0864 1.0878 1.0856 1.0994 1.0976 1.0976 1.0990 1.1004 1.1008 1.1004 1.1069 1.0850 1.0852 1.0896 1.0896 1.0946 1.0945 1.1001 1.1002 0.0002 0.0020 0.0038 0.0070 0.0080 0.0129 0.0090 0.0155 0.0122 0.0269 0.0254 0.0465 0.0526 0.0333 0.0360 0.0518 0.0414 0.1166 0.0716 0.1120 0.0977 0.1100 0.1860 0.2115 0.1756 0.2571 0.4070 0.5511 0.3204 0.2829 0.4700 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3.6597 8.8411 0.3035 18.6895 1.1605 7.6095 0.4450 0.2226 3.6617 0.2490 0.3791 5.3759 14.6511 0.1266 2.3667 7.3056 17.8157 4.7772 10.7101 1.3004 68.4687 1.8120 18.0907 64.8314 7.8899 9.1113 8.4908 1.8829 3.3534 0.7598 2.2883 2.9565 4.3133 1.7520 12.5438 3.0108 1.5360 1.0708 0.1699 0.6310 6.0227 56.8120 18.0615 17.8912 8.8185 2.0374 8.5868 26.2305 9.6278 11.6066 10.2888 0.0719 28.9714 3.4737 9.7510 245.3463 11.3558 45.6190 21.0820 9.7598 22.7428 20.0756 5.5178 17.6715 14.8766 1.8596 8.7169 13.9094 2.7259 2.5747 3.2224 5.5061 1.0338 1.9333 7.9789 0.9286 25.2715 16.5126 13.2867 1.0568 29.7325 15.7888 1.7178 9.9413 2.2897 13.7949 7.2303 11.2568 12.3922 7.1516 1.7611 1.7593 8.8842 10.8272 27.8116 3.7944 1.9078 115.4575 17.2814 14.5451 82.1530 33.4586 283.5409 25.5270 32.0300 37.5011 24.3456 36.0267 3.1214 13.8361 16.5456 4.1868 35.7807 92.0763 38.2738 45.1236 29.7663 38.4646 11.5541 1.4377 0.9483 12.6544 4.2808 3.9816 45.3206 47.8656 18.2991 8 8 7 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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