Gaussian 09 GINC-KIMIK2019 CBGUSER 000131585 EM64L-G09RevD.01 16-Jul-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 369.2634031999997 0 1 AuxInfo=1/0/N:20,22,21,15,19,17,18,25,26,27,28,8,9,12,10,11,24,29,7,16,13,23,14,1,6,4,5,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:55FO1O1NNNCCCCCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s5;s2s5s6;s12;s6s13;s13;s15;s16;s6;s17;s19s21;s3s18;s23;s24;s24;s25;s26;s1s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s18;s19;s20;s20;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27182.inp" -scrdir="/scratch/" chk=000131585.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131585 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 16 17 17 18 18 18 19 19 20 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 14 23 10 11 12 7 13 14 14 16 20 8 9 30 10 31 32 11 33 34 35 36 37 38 15 39 40 16 17 18 41 42 19 21 43 23 44 45 22 46 47 48 49 22 50 51 24 25 26 27 52 28 53 29 54 29 55 1.3394 1.2238 1.2287 1.4694 1.4694 1.4629 1.4417 1.4039 1.4244 1.4244 1.4038 1.4406 1.529 1.5284 1.0952 1.5297 1.0972 1.0971 1.5297 1.0972 1.0968 1.0932 1.0981 1.0981 1.0968 1.53 1.0975 1.0973 1.3955 1.3804 1.5313 1.0989 1.0947 1.3804 1.398 1.0827 1.5221 1.0953 1.0962 1.3979 1.0838 1.0937 1.0937 1.0933 1.4093 1.087 1.087 1.4908 1.3769 1.377 1.3949 1.0851 1.3948 1.0857 1.3948 1.086 1.3948 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 10 11 7 7 13 14 14 16 5 5 5 8 8 9 7 7 7 10 10 31 7 7 7 11 11 33 4 4 4 8 8 35 4 4 4 9 9 37 4 4 4 15 15 39 5 5 16 2 2 5 12 12 12 18 18 41 6 6 13 13 13 21 15 15 15 23 23 44 16 16 22 6 6 6 47 47 48 17 17 22 19 19 21 3 3 18 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 12 12 13 14 14 16 20 20 8 9 30 9 30 30 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 15 39 40 39 40 40 16 17 17 5 6 6 18 41 42 41 42 42 13 19 19 21 43 43 23 44 45 44 45 45 22 46 46 47 48 49 48 49 49 22 50 50 21 51 51 18 24 24 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 27 28 28 111.1948 110.4664 110.4654 124.3261 126.5783 109.0956 109.0879 125.4516 125.4605 111.0973 110.8669 109.597 110.1964 107.4642 107.49 111.2704 109.821 111.0242 109.5702 108.7243 106.2965 111.2958 109.9152 111.0611 109.4994 108.6449 106.2853 111.1199 112.2119 111.0008 105.1059 109.6811 107.4939 111.151 110.867 109.8159 109.5826 108.0733 107.2313 110.2242 111.4427 109.8937 109.4753 108.5292 107.1857 108.1106 130.1013 121.7881 127.2133 127.2108 105.576 112.2954 107.0205 113.4679 108.0548 111.2624 104.1744 108.1299 130.0995 121.7705 117.209 123.0853 119.7057 113.3933 109.014 109.8731 108.2637 107.6137 108.5665 117.2237 122.1286 120.6478 109.2128 109.2099 110.2307 109.869 109.1563 109.1511 121.007 119.6365 119.3565 121.0016 119.6306 119.3678 122.2848 119.0936 118.6145 118.6823 118.7013 122.6164 118.6944 122.7817 118.5155 118.6897 122.0764 119.233 119.9983 120.0424 119.9589 120.0064 120.0236 119.9699 120.0129 119.9923 119.9948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 13 13 13 14 14 14 7 7 14 14 7 7 13 13 16 16 20 20 14 14 20 20 14 14 14 16 16 16 5 5 5 9 9 9 30 30 30 5 5 5 8 8 8 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 39 39 39 40 40 40 5 5 17 17 5 5 16 16 12 12 12 41 41 41 42 42 42 6 6 13 13 13 13 43 43 15 15 44 44 45 45 16 16 46 46 17 17 50 50 3 3 18 18 23 23 26 26 23 23 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55 55 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 8 35 36 8 35 36 9 37 38 9 37 38 15 39 40 15 39 40 8 9 30 8 9 30 16 17 16 17 2 6 2 6 2 5 2 5 13 19 13 19 47 48 49 47 48 49 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 18 41 42 18 41 42 18 41 42 6 19 6 19 21 43 21 43 23 44 45 23 44 45 23 44 45 22 46 22 46 22 50 22 50 3 24 3 24 3 24 21 51 21 51 19 51 19 51 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 1 28 1 28 1 27 1 27 -59.1401 -176.4943 63.2041 177.8354 60.4812 -59.8204 59.0977 -63.0487 178.635 -177.8773 59.9763 -58.34 -60.7896 60.9744 179.641 175.7624 -62.4735 56.1931 -118.6179 118.4878 -0.0103 61.3696 -61.5248 179.9772 179.9835 0.0299 -0.0058 -179.9595 -0.0064 -179.9893 179.9826 -0.0002 -179.9767 0.0062 0.0152 179.9981 -0.0099 179.9378 179.9982 -0.0541 -119.8926 119.9377 0.0267 60.098 -60.0717 -179.9827 -175.7817 62.7252 -54.5384 -52.502 -173.9951 68.7413 64.3338 -57.1593 -174.4229 175.8716 -62.6438 54.6868 52.4576 173.9423 -68.7272 -64.3621 57.1225 174.453 56.0571 177.6598 -67.0484 177.6964 -60.701 54.5908 -66.5213 55.0813 170.3731 -55.977 66.9118 -176.548 -177.7036 -54.8148 61.7253 66.6103 -170.5009 -53.9607 -59.8839 -178.2975 67.3666 177.1929 58.7793 -55.5566 60.5096 -57.904 -172.24 0.0096 -179.9433 179.9679 0.015 179.9324 -0.0508 -0.0158 -179.999 -176.7724 62.5479 -56.3118 -58.9708 -179.6504 61.4899 54.8086 -65.8711 175.2693 -179.9481 0.0399 -0.0065 179.9815 0.0092 -179.9889 179.993 -0.005 28.7342 -152.2392 149.8368 -31.1365 -92.9977 86.029 0.0 179.9887 -179.9882 0.0006 -0.0015 -179.9903 179.9966 0.0078 149.0577 -31.0268 -30.0006 149.9149 179.9266 -1.1401 0.0147 178.948 -179.9278 -0.2759 -0.0159 179.636 -0.0055 179.7888 -178.9849 0.8094 0.008 179.9149 -179.654 0.2529 -179.9366 -0.0018 0.2689 -179.7963 179.9354 0.0006 0.0284 -179.9064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 25651 NPrTT= 130992 LenC2= 19739 LenP2D= 59281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.03D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00288 0.00377 0.00568 0.00627 0.00653 0.00828 0.00999 0.01123 0.01153 0.01333 0.01380 0.01432 0.01692 0.01889 0.01900 0.01972 0.02020 0.02044 0.02066 0.02099 0.02148 0.02156 0.02158 0.02160 0.02203 0.02233 0.02240 0.02250 0.02255 0.02278 0.02321 0.02352 0.03093 0.03243 0.03593 0.03966 0.03998 0.04047 0.04395 0.04528 0.04635 0.04820 0.04900 0.05085 0.05320 0.05580 0.05652 0.05679 0.05936 0.06168 0.07464 0.07471 0.07837 0.07872 0.07889 0.08258 0.08778 0.09093 0.09240 0.09459 0.09513 0.09654 0.12108 0.12275 0.12781 0.13138 0.13802 0.15489 0.15676 0.15981 0.15998 0.16000 0.16000 0.16000 0.16006 0.16012 0.16026 0.16075 0.16157 0.16404 0.18649 0.20454 0.21448 0.21926 0.21994 0.22014 0.22284 0.22671 0.23893 0.24049 0.24508 0.24616 0.24965 0.24989 0.25000 0.25018 0.25026 0.25189 0.25395 0.26927 0.28119 0.28375 0.28815 0.29237 0.29680 0.30242 0.31040 0.33081 0.33743 0.33898 0.33923 0.33950 0.33987 0.34001 0.34017 0.34031 0.34046 0.34094 0.34182 0.34221 0.34290 0.34391 0.34428 0.34439 0.34476 0.34580 0.35115 0.35155 0.35166 0.35243 0.35270 0.35300 0.35413 0.35567 0.35664 0.36008 0.37004 0.38939 0.39379 0.39536 0.41046 0.41653 0.42600 0.42894 0.43115 0.43346 0.44574 0.44888 0.45870 0.46467 0.46794 0.47918 0.48320 0.49244 0.51309 0.52597 0.88745 0.92317 RFO step: Lambda=-6.08156904D-09. 1 2 0.00063873 0.00000020 0.00000011 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.65911 2.38894 2.39696 2.80418 2.80307 2.80855 2.79634 2.66629 2.67920 2.68438 2.65346 2.75712 2.92378 2.92435 2.09492 2.91401 2.09077 2.08638 2.91402 2.09103 2.08604 2.08586 2.12450 2.12472 2.08952 2.91642 2.11784 2.09438 2.70311 2.65698 2.90662 2.09071 2.08793 2.65579 2.68021 2.06854 2.88404 2.09797 2.09770 2.67930 2.06855 2.08900 2.08892 2.08288 2.67808 2.06955 2.06940 2.84496 2.68671 2.68802 2.66521 2.06763 2.65864 2.06866 2.65698 2.06654 2.66026 2.06671 1.93510 1.97452 1.95646 2.20493 2.15884 1.91932 1.92499 2.14022 2.21796 1.95260 1.95592 1.85114 1.91873 1.89164 1.89056 1.92482 1.92076 1.89913 1.91373 1.91405 1.89097 1.91953 1.92109 1.90046 1.91605 1.91378 1.89264 1.94098 1.90383 1.93187 1.90572 1.91258 1.86719 1.94268 1.93828 1.89369 1.90692 1.91118 1.86949 1.97687 1.94566 1.86930 1.90274 1.90208 1.86309 1.87073 2.30348 2.10897 2.23538 2.20659 1.84122 1.95377 1.89718 1.94146 1.92175 1.90831 1.83788 1.86851 2.29388 2.12079 2.05474 2.12539 2.10305 1.98045 1.89646 1.92563 1.91939 1.90213 1.83413 2.05174 2.11886 2.11258 1.93838 1.93900 1.87653 1.90296 1.90292 1.90336 2.11730 2.07980 2.08609 2.11282 2.08356 2.08681 2.11501 2.09450 2.07367 2.14158 2.06290 2.07869 2.10731 2.10177 2.07405 2.11255 2.05881 2.11182 2.06163 2.12702 2.09453 2.05830 2.12980 2.09509 2.06721 2.06809 2.14788 -1.03355 -3.13642 1.09685 3.03448 0.93161 -1.11830 1.03946 -1.08935 -3.13963 -3.01865 1.13572 -0.91456 -1.20050 0.95311 2.98513 2.87885 -1.25072 0.78130 -2.04114 2.07783 0.01810 1.08419 -1.08003 -3.13976 3.12845 -0.01207 0.00126 -3.13926 0.01219 -3.12932 3.13984 -0.00166 -3.14005 0.00146 -0.00346 3.13805 -0.00073 3.13985 -3.13703 0.00354 -2.07857 2.08334 0.00193 1.05713 -1.06414 3.13764 -3.13939 1.03022 -1.03926 -0.95447 -3.06804 1.14566 1.10889 -1.00468 -3.07416 3.13912 -1.03082 1.04171 0.95610 3.06935 -1.14131 -1.10793 1.00532 3.07784 0.99454 3.09630 -1.14702 3.11230 -1.06913 0.97074 -1.09659 1.00517 3.04503 -1.00219 1.14470 -3.09596 -3.11847 -0.97157 1.07095 1.08713 -3.04917 -1.00664 -0.97036 -3.09701 1.17037 3.13579 1.00915 -1.00666 1.10843 -1.01822 -3.03403 -0.00032 -3.14102 3.14034 -0.00035 3.14065 -0.00004 0.00025 -3.14044 3.02783 0.88697 -1.11519 -1.14287 2.99946 0.99730 0.86837 -1.27249 3.00853 -3.14009 0.00090 0.00036 3.14135 -0.00019 -3.14115 3.14052 -0.00044 -0.04636 3.09765 2.08177 -1.05740 -2.19946 0.94455 -0.00029 3.14090 -3.14128 -0.00009 0.00021 -3.14098 3.14117 -0.00001 -3.07054 0.06543 0.06866 -3.07855 3.13633 0.00530 0.00041 -3.13061 -3.13959 0.00089 -0.00342 3.13707 0.00283 -3.13495 3.13402 -0.00376 0.00302 -3.13942 -3.13744 0.00331 3.13943 -0.00329 -0.00591 3.13456 3.14086 0.00039 0.00009 -3.14038 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00001 0.00001 0.00000 -0.00016 -0.00016 -0.00016 -0.00050 -0.00050 -0.00051 -0.00035 -0.00035 -0.00036 0.00037 0.00036 0.00037 0.00016 0.00015 0.00017 -0.00018 -0.00017 0.00000 0.00001 0.00017 0.00017 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00012 -0.00013 -0.00013 -0.00014 -0.00015 -0.00015 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00005 -0.00004 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00008 0.00006 0.00006 0.00010 0.00006 0.00006 0.00010 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00013 -0.00021 -0.00020 -0.00011 -0.00018 -0.00018 -0.00015 -0.00023 -0.00022 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00020 -0.00009 -0.00012 -0.00012 -0.00001 -0.00004 -0.00012 -0.00001 -0.00005 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00023 -0.00017 -0.00033 -0.00027 -0.00029 -0.00023 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00026 -0.00025 -0.00031 -0.00030 -0.00001 -0.00004 -0.00001 -0.00005 0.00001 0.00005 0.00002 0.00005 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 2.65915 2.38893 2.39698 2.80423 2.80311 2.80861 2.79635 2.66630 2.67919 2.68440 2.65344 2.75712 2.92377 2.92435 2.09492 2.91401 2.09077 2.08638 2.91403 2.09104 2.08604 2.08586 2.12449 2.12472 2.08952 2.91641 2.11782 2.09438 2.70311 2.65698 2.90660 2.09070 2.08793 2.65580 2.68022 2.06854 2.88402 2.09799 2.09770 2.67930 2.06855 2.08900 2.08893 2.08289 2.67808 2.06955 2.06940 2.84498 2.68669 2.68804 2.66523 2.06762 2.65863 2.06866 2.65696 2.06654 2.66026 2.06671 1.93505 1.97444 1.95643 2.20492 2.15886 1.91930 1.92499 2.14021 2.21798 1.95261 1.95595 1.85114 1.91871 1.89164 1.89054 1.92482 1.92078 1.89911 1.91372 1.91405 1.89097 1.91954 1.92110 1.90045 1.91604 1.91378 1.89264 1.94099 1.90382 1.93184 1.90572 1.91259 1.86722 1.94268 1.93827 1.89368 1.90692 1.91118 1.86950 1.97681 1.94565 1.86929 1.90278 1.90212 1.86309 1.87074 2.30347 2.10898 2.23539 2.20656 1.84123 1.95378 1.89722 1.94141 1.92178 1.90827 1.83787 1.86852 2.29388 2.12079 2.05474 2.12540 2.10304 1.98044 1.89642 1.92566 1.91934 1.90218 1.83416 2.05174 2.11887 2.11257 1.93838 1.93901 1.87653 1.90296 1.90291 1.90336 2.11730 2.07980 2.08609 2.11283 2.08355 2.08681 2.11498 2.09448 2.07372 2.14162 2.06288 2.07867 2.10733 2.10179 2.07402 2.11256 2.05878 2.11184 2.06162 2.12701 2.09454 2.05829 2.12980 2.09509 2.06722 2.06808 2.14789 -1.03357 -3.13645 1.09682 3.03459 0.93172 -1.11820 1.03947 -1.08935 -3.13963 -3.01881 1.13556 -0.91472 -1.20100 0.95261 2.98462 2.87850 -1.25108 0.78094 -2.04077 2.07818 0.01847 1.08435 -1.07988 -3.13959 3.12827 -0.01224 0.00126 -3.13925 0.01237 -3.12915 3.13984 -0.00167 -3.14004 0.00148 -0.00347 3.13805 -0.00074 3.13983 -3.13703 0.00355 -2.07870 2.08321 0.00180 1.05699 -1.06429 3.13749 -3.13943 1.03018 -1.03931 -0.95448 -3.06805 1.14564 1.10885 -1.00472 -3.07422 3.13914 -1.03080 1.04173 0.95610 3.06935 -1.14131 -1.10791 1.00534 3.07786 0.99459 3.09634 -1.14693 3.11236 -1.06907 0.97084 -1.09653 1.00522 3.04513 -1.00221 1.14467 -3.09597 -3.11850 -0.97161 1.07093 1.08711 -3.04920 -1.00665 -0.97050 -3.09722 1.17016 3.13569 1.00896 -1.00684 1.10827 -1.01845 -3.03426 -0.00031 -3.14101 3.14034 -0.00035 3.14064 -0.00004 0.00025 -3.14043 3.02763 0.88688 -1.11531 -1.14298 2.99946 0.99726 0.86824 -1.27250 3.00849 -3.14009 0.00092 0.00036 3.14137 -0.00018 -3.14114 3.14051 -0.00045 -0.04659 3.09747 2.08145 -1.05767 -2.19975 0.94432 -0.00029 3.14090 -3.14130 -0.00011 0.00021 -3.14098 3.14117 -0.00002 -3.07080 0.06518 0.06835 -3.07886 3.13632 0.00526 0.00039 -3.13066 -3.13958 0.00094 -0.00340 3.13712 0.00282 -3.13495 3.13404 -0.00373 0.00301 -3.13942 -3.13747 0.00328 3.13944 -0.00326 -0.00590 3.13459 3.14085 0.00037 0.00008 -3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.003562 0.000639 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.326522e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 16 17 17 18 18 18 19 19 20 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 14 23 10 11 12 7 13 14 14 16 20 8 9 30 10 31 32 11 33 34 35 36 37 38 15 39 40 16 17 18 41 42 19 21 43 23 44 45 22 46 47 48 49 22 50 51 24 25 26 27 52 28 53 29 54 29 55 1.4071 1.2642 1.2684 1.4839 1.4833 1.4862 1.4798 1.4109 1.4178 1.4205 1.4042 1.459 1.5472 1.5475 1.1086 1.542 1.1064 1.1041 1.542 1.1065 1.1039 1.1038 1.1242 1.1244 1.1057 1.5433 1.1207 1.1083 1.4304 1.406 1.5381 1.1064 1.1049 1.4054 1.4183 1.0946 1.5262 1.1102 1.1101 1.4178 1.0946 1.1055 1.1054 1.1022 1.4172 1.0952 1.0951 1.5055 1.4217 1.4224 1.4104 1.0941 1.4069 1.0947 1.406 1.0936 1.4077 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 10 11 7 7 13 14 14 16 5 5 5 8 8 9 7 7 7 10 10 31 7 7 7 11 11 33 4 4 4 8 8 35 4 4 4 9 9 37 4 4 4 15 15 39 5 5 16 2 2 5 12 12 12 18 18 41 6 6 13 13 13 21 15 15 15 23 23 44 16 16 22 6 6 6 47 47 48 17 17 22 19 19 21 3 3 18 23 23 25 24 24 27 24 24 28 25 25 29 26 26 29 1 1 27 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 12 12 13 14 14 16 20 20 8 9 30 9 30 30 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 15 39 40 39 40 40 16 17 17 5 6 6 18 41 42 41 42 42 13 19 19 21 43 43 23 44 45 44 45 45 22 46 46 47 48 49 48 49 49 22 50 50 21 51 51 18 24 24 25 26 26 27 52 52 28 53 53 29 54 54 29 55 55 27 28 28 110.8728 113.1318 112.0969 126.3333 123.6927 109.9687 110.294 122.6253 127.08 111.8756 112.066 106.0627 109.9349 108.3831 108.321 110.2842 110.0513 108.8119 109.6488 109.6668 108.3443 109.981 110.0706 108.8881 109.7814 109.6517 108.4404 111.2102 109.0816 110.6882 109.1895 109.5828 106.9823 111.3073 111.0552 108.5003 109.2585 109.5025 107.1137 113.2662 111.4779 107.1031 109.019 108.981 106.7471 107.185 131.9798 120.8352 128.0776 126.428 105.4943 111.9428 108.7004 111.2372 110.1081 109.3379 105.3026 107.0579 131.4295 121.5125 117.7282 121.776 120.4958 113.4716 108.6592 110.3307 109.973 108.9842 105.0879 117.5562 121.4018 121.0419 111.0607 111.0967 107.5173 109.0314 109.0291 109.0546 121.3122 119.1638 119.524 121.0557 119.3791 119.5653 121.1812 120.0059 118.8128 122.7036 118.1957 119.0999 120.7402 120.4227 118.8344 121.0403 117.9614 120.9983 118.1229 121.8693 120.0075 117.9318 122.0284 120.0398 118.4425 118.493 123.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 11 11 11 12 12 12 10 10 10 12 12 12 10 10 10 11 11 11 13 13 13 14 14 14 7 7 14 14 7 7 13 13 16 16 20 20 14 14 20 20 14 14 14 16 16 16 5 5 5 9 9 9 30 30 30 5 5 5 8 8 8 30 30 30 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 4 4 4 39 39 39 40 40 40 5 5 17 17 5 5 16 16 12 12 12 41 41 41 42 42 42 6 6 13 13 13 13 43 43 15 15 44 44 45 45 16 16 46 46 17 17 50 50 3 3 18 18 23 23 26 26 23 23 25 25 24 24 52 52 24 24 53 53 25 25 54 54 26 26 55 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 20 20 20 20 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 8 35 36 8 35 36 9 37 38 9 37 38 15 39 40 15 39 40 8 9 30 8 9 30 16 17 16 17 2 6 2 6 2 5 2 5 13 19 13 19 47 48 49 47 48 49 10 31 32 10 31 32 10 31 32 11 33 34 11 33 34 11 33 34 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 18 41 42 18 41 42 18 41 42 6 19 6 19 21 43 21 43 23 44 45 23 44 45 23 44 45 22 46 22 46 22 50 22 50 3 24 3 24 3 24 21 51 21 51 19 51 19 51 25 26 25 26 27 52 27 52 28 53 28 53 29 54 29 54 29 55 29 55 1 28 1 28 1 27 1 -59.2181 -179.7038 62.8451 173.8627 53.3771 -64.074 59.5568 -62.4154 -179.8875 -172.9561 65.0717 -52.4004 -68.7837 54.6092 171.0356 164.9461 -71.6611 44.7653 -116.9487 119.0506 1.0369 62.1195 -61.8812 -179.8949 179.2471 -0.6914 0.072 -179.8666 0.6985 -179.2967 179.8999 -0.0954 -179.9114 0.0839 -0.1983 179.7971 -0.0416 179.8999 -179.7388 0.2028 -119.0935 119.3664 0.1105 60.5692 -60.9709 179.7733 -179.8738 59.0275 -59.5454 -54.687 -175.7857 65.6415 63.5349 -57.5638 -176.1367 179.8582 -59.0616 59.6855 54.7805 175.8607 -65.3923 -63.4797 57.6005 176.3475 56.983 177.405 -65.7193 178.3215 -61.2566 55.6191 -62.83 57.5919 174.4676 -57.4215 65.5864 -177.3856 -178.675 -55.6671 61.3609 62.2878 -174.7043 -57.6764 -55.5977 -177.4456 67.057 179.6677 57.8198 -57.6776 63.5081 -58.3398 -173.8372 -0.0184 -179.9669 179.9284 -0.0202 179.9462 -0.0025 0.0146 -179.9341 173.4817 50.8198 -63.8957 -65.4814 171.8567 57.1411 49.7537 -72.9082 172.3762 -179.914 0.0516 0.0204 179.986 -0.0108 -179.9748 179.9386 -0.0255 -2.6565 177.482 119.2769 -60.5847 -126.0199 54.1186 -0.0164 179.9604 -179.9822 -0.0053 0.0121 -179.9648 179.976 -0.0008 -175.929 3.7486 3.9341 -176.3882 179.6982 0.3039 0.0233 -179.371 -179.8855 0.0512 -0.1959 179.7408 0.1622 -179.6192 179.5659 -0.2154 0.1729 -179.8755 -179.7618 0.1898 179.8758 -0.1885 -0.3386 179.5971 179.958 0.0223 0.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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0.12695 -0.01913 -0.12296 -0.13265 0.19564 0.16003 -0.05826 -0.07332 0.12911 -0.29918 0.06273 0.51307 0.45827 -0.42505 0.14361 -0.42203 -0.30287 -0.05251 0.02391 0.00620 -0.00703 -0.03115 -0.00410 -0.04593 0.01579 -0.00975 -0.00038 0.00751 0.00167 -0.00045 0.00605 -0.00892 -0.00293 0.00134 0.00012 0.00079 0.00207 -0.00194 -0.00098 -0.00009 0.00046 0.00106 0.00264 0.00002 -0.00160 -0.01496 0.00009 -0.00012 0.00025 -0.00006 -0.00179 -0.00012 -0.00087 -0.00010 -0.00021 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00265 0.00112 -0.00001 0.00001 0.00002 0.00001 -0.00114 -0.00104 0.00239 -0.00055 0.00003 -0.00001 0.00016 -0.00143 0.00001 0.00001 0.00001 0.00001 0.00052 -0.00003 0.00005 0.00005 0.02216 0.00009 0.00962 0.00016 0.00040 -0.00061 -0.00217 -0.00010 0.00025 0.00283 0.00710 0.00936 0.00198 0.00125 0.00309 -0.00196 0.00717 0.01072 -0.00061 -0.01239 -0.01540 -0.00142 -0.00079 -0.00570 0.00677 0.01019 -0.00072 -0.01424 -0.00113 -0.00200 0.01307 -0.01300 -0.00256 0.02776 -0.00147 0.03096 -0.02334 0.01041 -0.07071 -0.04470 0.01036 -0.00162 0.02094 -0.02160 -0.09589 0.02160 0.01296 0.00934 0.00331 -0.02183 0.09855 -0.02681 0.02808 0.00275 0.00027 -0.02265 -0.00162 -0.02968 -0.00429 0.01452 -0.10726 -0.00090 -0.04961 -0.01135 -0.00977 0.00441 -0.00760 -0.00022 0.00051 0.00133 0.01049 -0.00056 0.00024 -0.02993 0.00002 0.00007 0.03336 -0.00831 -0.00011 -0.00010 -0.03560 -0.00268 -0.46955 0.05630 0.04104 -0.04364 0.01416 -0.00991 0.05339 0.25826 0.09147 -0.08831 0.08368 0.05255 0.32537 0.06349 -0.14116 -0.09220 -0.09903 -0.38408 -0.57541 -0.14848 0.15911 0.31133 -0.21102 0.22033 -0.00295 -0.21759 0.21857 -0.07672 -0.23189 0.17852 0.02979 0.01410 0.00318 0.06840 -0.12333 -0.24908 0.01685 0.11193 -0.25506 0.39937 0.18381 0.22318 -0.08969 0.04433 0.31860 0.12540 -0.28036 0.08112 0.25499 0.07547 -0.17763 0.05612 0.49684 -0.31301 -0.25846 0.44596 0.98790 -0.26289 -0.92097 0.52349 0.19351 0.11249 0.39397 0.04516 0.50314 -0.24723 1.06230 0.67355 0.08331 -0.19815 -0.30539 -0.49691 -0.31740 -0.22156 -0.17617 1.06600 -0.37327 -1.12139 0.17971 1.20443 0.26396 -0.24049 -0.87493 -0.97487 -0.12235 -0.24188 -0.20295 0.17615 0.37263 0.06488 -0.10137 0.08203 0.02678 -0.15455 0.08883 0.34770 -0.22026 0.14635 0.07370 -0.43795 0.42068 -0.14495 0.13509 0.50759 0.25768 0.32121 0.57846 -0.16688 0.49399 0.06087 -0.00155 -0.56841 -0.11509 0.47771 0.72397 -0.40450 -0.43387 -0.13104 -0.27120 1.02267 1.44134 0.02318 1.51801 0.30741 -0.08754 -1.99302 -0.03414 0.70138 0.03603 1.70080 -0.03445 -0.63039 -0.25450 0.26289 0.05157 0.51994 0.33700 0.04304 0.25435 -0.15659 -0.27270 -0.00756 0.25254 -0.48359 0.24762 0.18770 -0.58322 0.04107 0.21226 -0.50308 0.19472 -0.47214 -0.20118 0.08804 -0.17474 -0.81780 0.09553 -0.15942 -0.48792 -0.08712 0.02581 0.14203 -0.21915 0.81636 0.02252 -0.06069 -0.01957 0.08006 -0.29754 0.29694 -0.29664 -2.33765 -0.06377 -1.28085 -0.77839 -0.03407 0.23161 2.46320 -0.29423 -0.00470 0.35121 0.39627 -0.71289 -0.48989 0.21897 0.09329 -0.15588 0.81069 -0.22108 -1.52033 -1.30818 1.39741 -0.46090 1.48671 1.07021 0.16446 -0.09927 -0.09234 0.04420 0.03735 0.00798 0.08333 -0.06957 0.04252 0.00267 -0.07238 -0.01857 0.00705 -0.06892 0.12093 0.05550 0.01945 0.00032 -0.00983 -0.01128 0.02353 0.03479 0.01890 -0.00510 -0.00301 -0.00531 -0.00865 0.01294 0.06547 -0.00061 -0.00079 0.00246 0.00045 0.00227 0.00029 -0.01207 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -4.5203 0.5644 0.1523 4.5580 -177.2285 -165.6788 -165.6389 0.4283 3.7168 2.3007 -7.7131 3.8365 3.8765 0.4283 3.7168 2.3007 -208.6043 -30.9321 2.6848 -118.2098 -97.5165 -14.9098 47.3438 -9.9574 17.0399 36.7141 -19366.2567 -4323.8429 -952.7961 -30.4025 71.1568 184.1683 -4.4991 -75.3680 15.6910 -4035.8623 -3211.5031 -845.7487 46.5494 47.1932 -101.0180 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2634031999997 AuxInfo=1/0/N:20,22,21,15,19,17,18,25,26,27,28,8,9,12,10,11,24,29,7,16,13,23,14,1,6,4,5,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:55FO1O1NNNCCCCCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s5;s2s5s6;s12;s6s13;s13;s15;s16;s6;s17;s19s21;s3s18;s23;s24;s24;s25;s26;s1s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s18;s19;s20;s20;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2786965 0.0588021 0.0509998 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= 320 320 320 320 320 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 25651 NPrTT= 130992 LenC2= 19319 LenP2D= 57980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.38D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 315 315 315 315 315 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1304.36263829801 -1304.27048400925 0.092154288757 -1304.75162085309 -0.481136843839 -1304.73860666922 0.013014183876 -1304.86234170514 -0.123735035922 -1304.91879072109 -0.056449015955 -1304.91998928871 -0.001198567614 -1304.92032994774 -0.000340659034 -1304.92037091525 -0.000040967512 -1304.92007575240 0.000295162858 -1304.92008308620 -0.000007333800 -1304.92007986192 0.000003224273 -1304.92008824000 -0.000008378081 -1304.92008848072 -0.000000240719 -1304.92008848562 -0.000000004900 -1304.92008848610 -0.000000000481 -1304.92008848604 0.000000000060 -1304.92008848612 -0.000000000075 -1304.92008849 18 1.300341990371e+03 -8.278297587081e+03 3.055837006905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 939524096 MDV= 939284387 LenX= 939284387 LenY= 939166982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77844147e+00 2.22059314e-01 5.99101269e-02 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 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.013531806 -0.046552864 0.000903466 0.045890453 -0.018416396 0.021855078 0.026837643 0.040014298 -0.027871558 -0.000014133 -0.002004352 0.003570719 -0.021697473 -0.014718413 -0.003027504 0.004978038 0.018771103 -0.004206426 0.017796054 -0.000095359 0.006375557 0.003483744 -0.001433932 -0.003903381 0.001528274 0.003138121 0.009701232 -0.006882063 -0.015831619 0.000236015 -0.002264539 -0.011161372 0.003808830 0.012132227 -0.010351388 -0.004707438 0.021328343 0.010373072 0.004124304 -0.035299026 0.015307406 -0.017152243 0.016214389 0.014534741 0.008216016 0.006962860 -0.021784422 0.009318907 -0.004644993 0.011968755 -0.005441867 -0.003648942 -0.005235730 -0.011643683 -0.010933759 -0.009131616 -0.000907370 -0.000007623 -0.000187962 0.000027103 -0.011911510 -0.000153212 -0.004088011 -0.009964933 0.006392577 -0.005509980 -0.017582713 -0.021029943 0.018714745 -0.019341665 0.040720096 0.002517329 -0.003198634 -0.022634125 0.016195333 0.015435459 -0.015047044 -0.016704156 -0.003448240 -0.011193985 0.015754435 0.009708606 -0.006347833 -0.014460036 -0.012471279 0.041391743 -0.000274607 -0.007322204 0.002999481 -0.003605897 -0.002541423 0.000194226 -0.006631437 0.000079110 -0.003412857 0.005630224 -0.006037106 0.002857910 0.002558635 0.002658287 -0.005979116 -0.001643076 0.008360225 0.002826326 0.000064976 -0.005662705 0.013019781 -0.007236411 -0.007064854 0.013348366 -0.005790970 0.004694227 0.002421638 0.004246391 -0.005229662 0.012656909 -0.006174701 -0.000186418 0.000087362 0.006930942 0.004974594 0.004275370 -0.000859709 -0.003297664 -0.002510740 -0.004576437 0.004380075 0.006633860 -0.000600522 -0.004889514 -0.003792017 0.005789290 -0.001318310 0.000599436 0.008947929 -0.002195905 -0.006845699 0.001414821 -0.002181000 -0.007808691 -0.004101628 -0.005576536 -0.004768118 0.005426291 0.005397069 0.000459396 0.001702179 -0.003152349 0.003885226 -0.002338930 -0.005276608 -0.001024387 -0.001526702 -0.003897226 0.003559842 0.002375504 0.000134335 0.006419530 -0.001587888 -0.000484586 -0.005179025 0.004179538 0.003119776 -0.004224356 -0.004013220 0.046552864 0.012142000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.95144575278 -1304.95146433875 -0.000018585964 -1304.95146435992 -0.000000021171 -1304.95146441026 -0.000000050341 -1304.95146443872 -0.000000028464 -1304.95146443996 -0.000000001238 -1304.95146443993 0.000000000030 -1304.95146443996 -0.000000000025 -1304.95146444 8 1.298512280038e+03 -8.178328204653e+03 3.007021332992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373656 IEndB= 373656 NGot= 939524096 MDV= 939284387 LenX= 939284387 LenY= 939166982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.548619 22.551266 22.556161 22.569633 22.581018 22.587090 22.609622 22.637940 22.665472 22.668689 22.674429 22.677793 22.680573 22.684729 22.695107 22.760355 22.770185 31.508003 31.549037 31.568257 41.545280 41.576253 52.981141 37.167866 29.117165 29.117624 22.044654 22.044433 22.048977 15.957702 15.957609 15.955857 15.953848 15.959091 15.953331 15.957381 15.954491 15.954206 15.954311 15.953447 15.954576 15.958126 15.957945 15.958311 15.955207 15.955341 15.956401 15.956610 15.955239 15.956179 15.956212 15.957115 3.670575 2.090644 2.612033 2.347037 1.891298 1.758570 1.572342 1.578153 1.453723 1.584172 1.623120 1.689793 1.628734 1.440313 1.713028 1.655073 1.620335 1.641755 1.638078 1.466905 1.574402 1.550139 1.709044 1.502884 1.409728 1.300679 1.336998 2.190365 1.308218 1.483283 1.344002 1.315050 1.155316 1.618378 1.257536 1.256156 1.449064 1.322968 1.139020 1.237871 1.384713 1.698624 1.503745 1.205206 1.320054 1.509491 1.530404 1.258893 1.496680 1.438219 1.770300 1.812012 1.648726 1.383360 2.002597 1.421382 1.293808 1.414839 1.506425 1.520846 1.850310 1.180740 1.512718 1.552618 1.326723 1.343901 1.385823 1.423895 1.417224 1.150887 1.712288 2.360140 1.470287 2.329448 1.783061 1.669717 1.853126 1.397133 1.569550 1.561025 1.868005 2.210207 2.442103 1.465710 1.261224 1.405640 1.245921 1.341197 1.219059 1.255483 1.758905 1.315009 1.596541 1.581914 1.368582 1.255960 1.223984 1.336573 1.341562 1.447763 1.345798 1.287955 1.348827 1.350176 1.307007 1.344586 1.325911 1.395651 1.412286 1.327300 1.559766 1.107628 1.613779 1.518091 1.762378 1.684572 1.301769 1.246352 1.338766 1.458949 1.377281 1.391473 1.181786 1.521880 1.307918 1.424824 1.487413 1.620567 1.541475 1.575550 1.353782 1.545901 1.758942 1.598308 1.348061 1.658471 1.868268 1.380733 1.673259 1.281225 1.695019 1.494229 1.624431 1.548538 1.539632 1.467803 1.661990 1.800252 1.927669 2.088937 1.827276 1.546749 1.590800 1.660279 1.719544 1.919626 1.837641 1.567397 2.107639 1.802609 1.728742 1.807796 1.631289 1.900827 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2.918727 2.910707 3.057333 4.009795 3.872974 3.914315 5.127116 5.208520 6.417202 57.408003 57.408047 57.399792 57.410488 57.409884 57.401790 57.407533 57.401844 57.405976 57.407677 57.404881 57.412785 57.400049 57.401975 57.388576 57.397877 57.395342 57.383382 57.389545 57.386761 57.382414 57.380935 57.382871 80.070305 80.073611 80.074330 105.844677 105.843259 135.435121 1.298512280038D+03 PT12779.300S 2017-07-16T08:50:38.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13093 0.86136 1.02487 0.90581 1.37814 1.14125 1.42487 0.47915 0.32862 0.48942 1.13242 0.85927 0.96715 0.84016 1.08401 1.24961 1.08420 0.25656 0.39173 0.36676 1.13247 0.85920 0.97294 0.85671 1.16468 1.22650 1.00277 0.33018 0.33155 0.31695 1.15938 0.83083 0.83227 0.76366 0.96400 1.10806 0.95357 0.09925 0.26103 0.06780 1.15910 0.83101 0.81376 0.74374 0.99285 0.98533 1.13659 0.10042 0.11909 0.37384 1.15910 0.83108 0.81500 0.71968 0.98423 0.98780 1.14047 0.11796 0.10035 0.36847 1.17427 0.81408 0.73334 0.55923 0.87462 0.83499 0.92013 0.04117 0.05427 0.04533 1.17421 0.81413 0.72124 0.64340 0.87477 0.90786 0.91106 0.08501 0.15049 0.19511 1.17421 0.81414 0.72168 0.64156 0.90822 0.90964 0.87651 0.13979 0.14748 0.12896 1.17426 0.81416 0.72944 0.62419 0.92502 0.91250 0.82472 0.15121 0.15143 0.07995 1.17428 0.81415 0.73154 0.61876 0.84157 0.90589 0.90804 0.08502 0.13639 0.17324 1.17429 0.81413 0.73295 0.61514 0.85752 0.85868 0.93683 0.08264 0.12776 0.19123 1.17423 0.81392 0.76441 0.27106 0.83134 0.95162 0.85761 -0.05490 -0.06089 0.15085 1.17437 0.81428 0.78233 0.12688 0.86797 0.83854 0.82699 0.07796 0.19463 0.14639 1.17423 0.81416 0.72127 0.63979 0.88624 0.88871 0.90778 0.11222 0.15345 0.18333 1.17423 0.81391 0.76198 0.28453 0.91194 0.88292 0.84526 -0.06042 -0.02897 0.15500 1.17426 0.81410 0.74763 0.49775 0.91426 0.92706 0.82353 0.08084 0.16295 0.21654 1.17420 0.81413 0.72486 0.64508 0.88396 0.91850 0.90459 0.10654 0.16598 0.15315 1.17427 0.81409 0.74758 0.50733 0.90192 0.93718 0.82244 0.05863 0.16675 0.21816 1.17417 0.81439 0.73496 0.70380 0.98350 0.78631 0.95455 0.21668 0.09518 0.19257 1.17437 0.81415 0.75223 0.52176 0.90387 0.91540 0.80441 0.05038 0.07723 0.23214 1.17436 0.81415 0.75205 0.52131 0.92415 0.89878 0.80173 0.15283 -0.01018 0.21176 1.17458 0.81370 0.79123 0.35482 0.85428 0.90461 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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 F O O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.164418 -0.231873 -0.193951 -0.039841 -0.255734 -0.224125 -0.051429 -0.477290 -0.462192 -0.386887 -0.388872 -0.391166 0.300738 0.149669 -0.481170 0.259617 -0.358935 -0.490984 -0.348363 -0.656101 -0.245932 -0.240944 0.087941 0.349314 -0.323328 -0.353839 -0.407925 -0.383837 0.322776 0.207445 0.203497 0.267015 0.203684 0.267697 0.224840 0.185811 0.175151 0.223508 0.202297 0.215637 0.240333 0.235305 0.238504 0.265372 0.229334 0.245068 0.235289 0.234984 0.270805 0.228789 0.229362 0.262771 0.277865 0.259506 0.259212 0.00000 -13.99178 -10.02243 -10.00292 -9.98787 -9.95292 -9.95212 -9.95175 -9.93718 -9.93121 -9.92840 -9.92730 -9.92727 -9.92479 -9.92370 -9.92183 -9.92142 -9.91548 -9.91489 -9.90876 -9.90837 -9.90109 -9.89543 -9.89521 -9.89376 -1.11041 -0.97382 -0.94621 -0.90705 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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 F O O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.198799 -0.270892 -0.227528 -0.075405 -0.257808 -0.225254 -0.035010 -0.445395 -0.438643 -0.379373 -0.378757 -0.349519 0.273511 0.165997 -0.446728 0.245857 -0.345098 -0.503032 -0.336611 -0.641726 -0.232347 -0.229669 0.119583 0.292654 -0.308857 -0.320449 -0.386341 -0.372983 0.331950 0.194781 0.203571 0.260701 0.201216 0.261196 0.226248 0.172880 0.168225 0.217162 0.194264 0.197956 0.224277 0.231114 0.231891 0.274611 0.226744 0.237930 0.233909 0.233322 0.273733 0.224111 0.225119 0.258708 0.283221 0.259589 0.260189 0.00000 -1.69249557e+00 4.94964517e-01 5.26513129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3019 1.2581 1.3383 4.6776 -169.6354 -163.8602 -172.7044 6.4837 6.0912 5.1258 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-0.000000473 0.000001588 0.000001560 -0.000002582 -0.000002180 -0.000006531 -0.000001353 -0.000000342 -0.000001354 -0.000001759 0.000001727 0.000004341 -0.000002423 0.000000226 0.000003018 0.000000359 0.000000387 0.000004878 0.000001390 -0.000000275 0.000001870 -0.000000310 0.000001512 0.000003185 -0.000001197 0.000001353 0.000004189 0.000003046 -0.000002645 -0.000000111 -0.000001651 0.000002013 -0.000001137 -0.000000669 0.000000564 -0.000001550 -0.000001890 -0.000002501 -0.000003544 369.2634031999997 AuxInfo=1/0/N:20,22,21,15,19,17,18,25,26,27,28,8,9,12,10,11,24,29,7,16,13,23,14,1,6,4,5,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:55FO1O1NNNCCCCCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s5;s2s5s6;s12;s6s13;s13;s15;s16;s6;s17;s19s21;s3s18;s23;s24;s24;s25;s26;s1s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s18;s19;s20;s20;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000131585 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H26FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.2634031999997 0 1 AuxInfo=1/0/N:20,22,21,15,19,17,18,25,26,27,28,8,9,12,10,11,24,29,7,16,13,23,14,1,6,4,5,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:55FO1O1NNNCCCCCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s5;s2s5s6;s12;s6s13;s13;s15;s16;s6;s17;s19s21;s3s18;s23;s24;s24;s25;s26;s1s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s18;s19;s20;s20;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28171.inp" -scrdir="/scratch/" chk=000131585-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131585 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000684 0.000115 0.067358 0.023332 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.744544e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2567.8431471177 342 800 342 105 105 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 55 55 55 1.00e+00 60 F C23H26FN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.2634031999997 AuxInfo=1/0/N:20,22,21,15,19,17,18,25,26,27,28,8,9,12,10,11,24,29,7,16,13,23,14,1,6,4,5,3,2/E:(8,9)(10,11)(12,13)(15,16)/CRV:2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,18.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:55FO1O1NNNCCCCCCC3C3CC3C3CC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s4s8;s4s9;s4;s5;s2s5s6;s12;s6s13;s13;s15;s16;s6;s17;s19s21;s3s18;s23;s24;s24;s25;s26;s1s27s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s17;s18;s18;s19;s20;s20;s20;s21;s22;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2786965 0.0588021 0.0509998 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= 25651 NPrTT= 130992 LenC2= 19319 LenP2D= 57980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.38D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 311 312 313 313 313 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1304.42051486753 -1304.56957662389 -0.149061756365 -1304.72002779178 -0.150451167884 -1303.86546055990 0.854567231880 -1304.88806766574 -1.022607105841 -1304.94723533690 -0.059167671158 -1304.95142794662 -0.004192609725 -1304.95162653481 -0.000198588191 -1304.95167473301 -0.000048198194 -1304.95168209320 -0.000007360191 -1304.95141516872 0.000266924480 -1304.95142536104 -0.000010192317 -1304.95142297999 0.000002381046 -1304.95142561735 -0.000002637361 -1304.95142571633 -0.000000098978 -1304.95142571754 -0.000000001211 -1304.95142571779 -0.000000000247 -1304.95142571772 0.000000000063 -1304.95142572 18 1.298512481765e+03 -8.178328298881e+03 3.007021244280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374224 IEndB= 374224 NGot= 939524096 MDV= 939283819 LenX= 939283819 LenY= 939166414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523200 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 6.33D+02 1.47D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 2.37D+02 4.20D+00. 165 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 8.15D-01 9.62D-02. 165 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 4.22D-04 1.46D-03. 109 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 7.88D-08 2.67D-05. 11 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 8.77D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.48D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.87D-14 Solved reduced A of dimension 783 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.485 -28.273 290.036 -0.658 19.163 185.060 594.671 -83.225 560.866 -2.784 77.348 348.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10146.500S 2017-07-16T09:34:12.000+02:00 -24.28165 -18.75161 -18.73491 -14.05147 -14.04970 -13.99173 -10.02244 -10.00293 -9.98788 -9.95292 -9.95213 -9.95175 -9.93718 -9.93120 -9.92840 -9.92730 -9.92727 -9.92479 -9.92369 -9.92183 -9.92142 -9.91548 -9.91489 -9.90876 -9.90837 -9.90111 -9.89543 -9.89522 -9.89376 -1.11041 -0.97382 -0.94621 -0.90705 -0.85720 -0.84435 -0.80056 -0.77549 -0.74010 -0.71858 -0.70064 -0.70007 -0.69031 -0.68609 -0.67448 -0.65886 -0.63652 -0.59707 -0.57749 -0.57257 -0.56966 -0.56269 -0.56163 -0.54053 -0.52239 -0.50303 -0.49662 -0.48313 -0.48247 -0.47435 -0.44820 -0.44687 -0.43592 -0.43238 -0.42612 -0.41601 -0.41206 -0.41016 -0.40686 -0.40361 -0.40112 -0.39919 -0.39834 -0.39696 -0.39230 -0.37723 -0.37435 -0.37110 -0.36518 -0.35870 -0.35318 -0.35086 -0.34612 -0.34110 -0.33594 -0.33246 -0.33069 -0.32300 -0.31606 -0.31297 -0.31057 -0.30675 -0.30442 -0.30211 -0.29483 -0.28817 -0.28428 -0.26707 -0.26226 -0.24884 -0.23298 -0.22000 -0.20814 -0.20211 -0.18182 -0.16948 -0.09493 -0.05787 -0.04405 -0.02509 -0.00885 0.01101 0.04291 0.06337 0.07456 0.07731 0.08478 0.08911 0.09070 0.09240 0.09609 0.09949 0.10107 0.10466 0.10865 0.11368 0.12092 0.12600 0.12997 0.13213 0.13834 0.13942 0.14026 0.14317 0.14492 0.15191 0.15461 0.15758 0.16164 0.16338 0.16729 0.17080 0.17861 0.18160 0.18256 0.18597 0.18956 0.19110 0.19284 0.19769 0.20124 0.20452 0.21086 0.21342 0.21774 0.22260 0.22658 0.23912 0.23943 0.24557 0.24644 0.24753 0.25368 0.25845 0.25999 0.26182 0.26448 0.27418 0.28715 0.29317 0.29446 0.29719 0.30053 0.30527 0.30963 0.31570 0.31694 0.32015 0.32740 0.32888 0.33613 0.34074 0.34147 0.34263 0.34736 0.35082 0.35524 0.35818 0.36012 0.36591 0.36983 0.37241 0.37521 0.37660 0.38273 0.38750 0.39189 0.39304 0.40208 0.40368 0.40969 0.41104 0.41639 0.42079 0.42387 0.43257 0.43485 0.44109 0.44555 0.45402 0.45756 0.46599 0.46786 0.47666 0.48003 0.48429 0.48579 0.50068 0.50572 0.50950 0.51398 0.51858 0.52916 0.53912 0.54541 0.56207 0.56720 0.57685 0.58606 0.59613 0.60066 0.60665 0.61941 0.62341 0.63342 0.64576 0.65507 0.65551 0.66733 0.69293 0.69854 0.73186 0.75407 0.76398 0.76922 0.78052 0.79571 0.80468 0.81985 0.83061 0.83641 0.84211 0.86301 0.87721 0.88065 0.88412 0.88925 0.89819 0.91197 0.91448 0.92138 0.92409 0.94144 0.94772 0.94932 0.95305 0.96186 0.96610 0.96746 0.98387 0.98780 0.99999 1.00974 1.01957 1.02822 1.03760 1.04634 1.05914 1.06432 1.07376 1.08237 1.08923 1.10435 1.11008 1.13156 1.14434 1.15406 1.15510 1.16716 1.16931 1.18515 1.18864 1.19717 1.20988 1.21512 1.23109 1.24476 1.26865 1.28987 1.29988 1.30823 1.32807 1.37842 1.42625 1.43633 1.45005 1.48280 1.49017 1.51470 1.56260 1.62052 1.66976 1.72461 1.91961 22.28198 22.28766 22.43567 22.46690 22.49124 22.52955 22.54862 22.55127 22.55616 22.56963 22.58102 22.58709 22.60962 22.63794 22.66547 22.66869 22.67443 22.67779 22.68057 22.68473 22.69510 22.76035 22.77019 31.50800 31.54908 31.56827 41.54528 41.57625 52.98114 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 F O O N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.198793 -0.270843 -0.227465 -0.075289 -0.257725 -0.225053 -0.035609 -0.445206 -0.438063 -0.379464 -0.379002 -0.349351 0.273642 0.165728 -0.446842 0.245882 -0.345205 -0.503240 -0.336660 -0.641753 -0.232386 -0.229672 0.119630 0.292530 -0.308714 -0.320514 -0.386351 -0.372975 0.331940 0.194890 0.203577 0.260687 0.201148 0.261075 0.226225 0.172862 0.168280 0.217207 0.194184 0.197922 0.224325 0.231166 0.231949 0.274639 0.226830 0.237926 0.233922 0.233328 0.273740 0.224113 0.225112 0.258708 0.283231 0.259602 0.260172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.198793 -0.270843 -0.227465 -0.075289 -0.257725 -0.225053 0.159281 0.019058 0.024160 0.019622 0.006485 0.042755 0.273642 0.165728 0.008649 0.245882 -0.113256 -0.001770 -0.098735 0.099237 -0.008272 -0.004560 0.119630 0.292530 -0.050006 -0.037283 -0.126748 -0.112803 0.331940 0.00000 1.70042300e+00 -3.88276798e-01 5.85922830e-01 3.56484561e+02 -2.82728939e+01 2.90036106e+02 -6.58385923e-01 1.91630115e+01 1.85059550e+02 -12.8783 -7.7058 -3.7748 -0.0007 -0.0003 0.0006 6.8259 10.9483 15.4713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -0.7164 9.3763 15.4470 25.9683 37.1556 45.4207 58.4514 90.0575 96.3920 121.9706 136.0657 138.1549 151.5458 159.9543 176.6959 186.3979 221.1982 228.1302 236.0933 240.5030 265.1610 283.9956 285.8046 318.4758 328.8734 342.0785 350.9048 373.9712 390.2992 410.6382 435.2969 438.4314 463.1026 475.1540 482.0534 489.8913 501.1261 534.7674 555.9388 565.8949 577.3982 582.2487 624.9657 641.0089 671.0805 704.3859 707.6247 716.3508 727.5566 741.9098 743.3721 755.1035 792.8376 812.2953 814.5495 821.8598 838.5977 841.0040 848.7874 865.3748 882.3363 912.5344 932.8738 938.6599 946.1550 959.9889 962.8734 982.0274 986.4301 989.4993 997.6466 1007.3062 1017.4206 1033.0234 1046.9330 1065.3147 1076.3953 1097.3415 1104.0905 1111.9828 1117.1135 1126.8895 1129.2306 1129.6248 1136.3965 1150.2074 1155.5519 1169.8508 1191.7115 1193.9614 1200.6457 1207.2397 1235.9521 1246.0131 1259.8006 1271.9611 1274.9620 1286.9525 1292.7314 1302.4471 1304.8544 1311.9989 1329.2590 1334.1064 1337.2971 1344.6479 1357.8116 1367.5176 1369.7178 1380.5897 1383.2694 1391.5874 1409.4617 1419.9665 1433.5638 1438.8940 1455.6542 1460.9931 1462.7399 1466.1264 1468.1789 1470.3188 1478.6591 1481.1324 1487.3399 1491.0035 1499.4023 1569.8578 1600.8508 1608.7830 1612.1530 1626.9938 1654.6807 2806.9875 2816.9617 2850.8149 2960.1702 2979.7436 2990.3639 3000.3814 3003.4769 3004.9690 3005.4578 3011.3664 3029.0066 3045.8606 3061.5271 3064.7293 3074.1126 3080.1501 3105.3425 3133.9158 3144.5815 3156.0693 3156.3080 3156.3644 3170.8735 3177.2399 3180.4183 5.3148 6.6497 5.6996 4.3193 5.0742 5.4121 3.3142 5.3192 5.4160 4.0613 3.3448 3.4403 3.9795 1.1861 3.0393 4.2209 2.4584 3.6106 3.5990 2.3221 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