Gaussian 09 GINC-KIMIK2153 CBGUSER 000153898 EM64L-G09RevD.01 1-Sep-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 324.24759999999975 0 1 AuxInfo=1/0/N:17,21,26,25,24,23,18,22,16,20,12,11,14,15,10,19,13,6,8,9,7,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3C3CC3C3CCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s3s7;;s4s10;s6s10;s7;s1s5;s2s5;s8;s5;s10s16;s13;s9;s3;s19s20;s13;s19;s23;s24s25;s11;s11;s4;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27388.inp" -scrdir="/scratch/" chk=000153898.chk nprocshared=12 mem=21GB #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 000153898 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 14 49 15 50 8 9 21 5 11 29 14 15 17 7 8 12 9 13 16 20 11 12 18 27 28 30 19 23 31 32 33 34 18 35 36 37 38 39 22 24 22 40 41 42 43 44 25 45 26 46 26 47 48 1.4229 0.9724 1.4225 0.9725 1.37 1.3727 1.4502 1.4542 1.4633 1.0203 1.5421 1.5408 1.5363 1.4481 1.397 1.4146 1.3988 1.4382 1.4007 1.3966 1.493 1.4012 1.3893 1.0935 1.0936 1.0843 1.4232 1.4122 1.0963 1.092 1.0965 1.0922 1.3945 1.0848 1.0968 1.0954 1.0967 1.0875 1.3969 1.4038 1.3928 1.0849 1.0925 1.0928 1.0918 1.089 1.3964 1.0827 1.3936 1.0884 1.3893 1.0864 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 8 8 9 5 5 11 4 4 4 14 14 15 7 7 8 6 6 9 3 3 6 3 3 7 11 11 12 4 4 4 10 10 27 6 6 10 7 7 19 1 1 1 5 5 31 2 2 2 5 5 33 8 8 18 5 5 5 36 36 37 10 10 16 13 13 22 9 9 22 3 3 3 41 41 42 19 19 20 13 13 25 19 19 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 50 9 21 21 11 29 29 14 15 17 15 17 17 8 12 12 9 13 13 6 16 16 7 20 20 12 18 18 10 27 28 27 28 28 10 30 30 19 23 23 5 31 32 31 32 32 5 33 34 33 34 34 18 35 35 36 37 38 37 38 38 16 39 39 22 24 24 22 40 40 41 42 43 42 43 43 20 44 44 25 45 45 26 46 46 26 47 47 25 48 48 107.1829 107.1757 111.0102 124.469 124.5208 110.7008 109.8697 109.2886 108.4186 108.4158 107.8411 112.539 110.5156 108.9787 107.5002 135.3243 117.1754 106.2876 136.0249 117.6876 107.2938 129.2968 123.4094 107.9082 128.5277 123.5641 119.54 119.7049 120.7551 112.3352 112.9776 113.1423 105.7081 105.6408 106.4223 120.1767 120.8833 118.9396 118.9836 122.737 118.2795 111.69 107.7822 104.2588 111.1904 112.9673 108.5966 110.9202 108.0129 104.5966 111.3327 113.1004 108.5467 117.8826 122.1397 119.9769 111.2511 111.9253 111.3806 107.1555 107.48 107.4086 120.6008 120.6013 118.7979 120.3062 119.6348 120.059 118.0434 122.0792 119.8764 109.6348 108.0039 110.099 110.6617 107.888 110.5561 121.4152 120.4262 118.1586 121.0705 121.7495 117.18 120.9101 120.5808 118.509 120.1814 119.8558 119.9628 119.9236 119.9961 120.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 50 50 50 9 9 21 21 8 8 21 21 8 8 8 9 9 9 11 11 11 29 29 29 5 5 5 29 29 29 4 4 4 15 15 15 17 17 17 4 4 4 14 14 14 17 17 17 4 4 4 14 14 14 15 15 15 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 3 3 6 6 3 3 7 7 12 12 12 18 18 18 11 11 18 18 11 11 12 12 7 7 23 23 7 7 19 19 8 8 35 35 13 13 24 24 13 13 22 22 9 9 40 40 13 13 45 45 19 19 46 46 23 23 47 47 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 14 14 14 15 15 15 8 8 8 8 9 9 9 9 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 20 20 20 20 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 23 23 23 23 18 18 18 18 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 5 31 32 5 33 34 6 16 6 16 7 20 7 20 41 42 43 41 42 43 14 15 17 14 15 17 10 27 28 10 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 36 37 38 36 37 38 36 37 38 9 13 9 13 3 16 3 16 10 30 10 30 3 20 3 20 19 23 19 23 18 35 18 35 22 40 22 40 4 27 28 4 27 28 6 30 6 30 16 39 16 39 22 24 22 24 25 45 25 45 10 39 10 39 20 44 20 44 26 46 26 46 19 44 19 44 26 47 26 47 25 48 25 48 24 48 24 48 -178.804 -56.3857 58.895 178.8279 56.5632 -58.9237 0.0076 179.9961 179.983 -0.0285 -0.0061 -179.9984 -179.9815 0.0263 146.1069 -93.2379 27.5638 -33.921 86.7342 -152.4641 60.3432 -62.1158 -179.9719 -60.4569 177.0841 59.228 179.5759 60.0955 -60.9139 -59.2797 -178.7601 60.2305 177.2306 56.7859 -65.6107 -62.8549 176.7005 54.3038 59.2351 -61.2095 176.3938 -177.0295 -56.7182 65.8175 63.0543 -176.6344 -54.0987 -59.901 60.4103 -177.0541 -60.3432 179.809 59.5486 58.0053 -61.8425 177.8971 -177.8361 62.3162 -57.9443 0.0025 -179.992 -179.9969 0.0087 -0.0061 -179.9954 179.9934 0.0041 179.9877 0.2036 -0.0116 -179.7957 0.0021 179.9948 179.9977 -0.0095 -179.9889 0.024 0.0171 -179.97 -179.9787 0.3548 0.008 -179.6584 179.9802 -0.3843 -0.0109 179.6245 90.0206 -146.3407 -33.7767 -89.9951 33.6436 146.2076 179.9911 -0.2206 0.0069 179.7953 -179.9784 0.0955 0.0057 -179.9204 -0.0046 -179.9866 179.983 0.001 179.9704 -0.0016 -0.0167 -179.9887 -0.0129 179.9145 179.661 -0.4115 -0.0166 -179.9175 179.9653 0.0644 0.0208 179.9997 -179.9612 0.0178 0.0242 179.9272 -179.6196 0.2835 0.0108 -179.9843 179.984 -0.0111 -0.027 179.9858 179.9935 0.0064 0.0112 179.9983 -179.9937 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 300 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 50 50 50 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= 106648 LenC2= 16892 LenP2D= 51927. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.70D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00183 0.00238 0.00306 0.00358 0.00452 0.00510 0.00649 0.01144 0.01521 0.01672 0.01690 0.01768 0.01811 0.01834 0.01880 0.01959 0.01970 0.01977 0.02032 0.02048 0.02071 0.02105 0.02109 0.02134 0.02136 0.02144 0.02152 0.02166 0.02175 0.02180 0.02201 0.02247 0.02275 0.02297 0.05283 0.05357 0.05536 0.05570 0.05632 0.05690 0.05866 0.05920 0.06353 0.06686 0.07134 0.07384 0.07636 0.10118 0.11509 0.11798 0.12753 0.13436 0.14053 0.14689 0.15166 0.15450 0.15916 0.15929 0.15966 0.15981 0.15992 0.15999 0.16001 0.16008 0.16016 0.16046 0.16092 0.16149 0.16278 0.16440 0.16832 0.18055 0.20251 0.21991 0.22226 0.22441 0.22671 0.22874 0.23290 0.23976 0.24329 0.24527 0.24686 0.24868 0.25002 0.25123 0.25473 0.26331 0.26869 0.28371 0.29954 0.30256 0.33544 0.33620 0.34064 0.34078 0.34170 0.34241 0.34364 0.34414 0.34559 0.34605 0.34859 0.34927 0.34971 0.35035 0.35099 0.35225 0.35279 0.35416 0.35448 0.35487 0.35683 0.35922 0.36536 0.36883 0.37307 0.37961 0.38451 0.38958 0.40035 0.41039 0.41332 0.41661 0.42577 0.43650 0.44056 0.44700 0.45086 0.45392 0.45457 0.45605 0.45703 0.45886 0.46172 0.46321 0.46780 0.47563 0.47847 0.49996 0.51865 0.52791 0.54613 RFO step: Lambda=-1.97078450D-07. 1 2 3 0.00189885 0.00000257 0.00000000 0.00000167 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 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 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-0.00014 0.00003 -0.00010 -0.00005 -0.00018 -0.00004 0.00006 0.00002 0.00012 -0.00177 -0.00160 -0.00168 -0.00121 -0.00104 -0.00112 0.00065 0.00059 0.00009 0.00002 -0.00049 -0.00046 0.00007 0.00011 0.00008 0.00000 0.00010 0.00002 0.00001 -0.00006 -0.00002 -0.00008 -0.00009 -0.00013 0.00004 0.00000 0.00002 -0.00003 0.00009 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00006 -0.00002 -0.00017 -0.00012 -0.00001 -0.00004 0.00005 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00006 0.00004 2.80363 1.86715 2.76144 1.88978 2.65269 2.65615 2.76150 2.80717 2.79392 1.93961 2.94625 2.95395 2.91679 2.75776 2.72403 2.68394 2.70360 2.72254 2.66844 2.69081 2.88645 2.66699 2.69663 2.09296 2.11139 2.06866 2.74672 2.70783 2.09799 2.09735 2.08409 2.10434 2.65888 2.06932 2.09365 2.08037 2.08601 2.06914 2.72199 2.70557 2.63270 2.06855 2.08022 2.08757 2.09185 2.07172 2.64496 2.06456 2.64154 2.07290 2.69778 2.07095 2.06990 1.93139 1.85483 1.89277 2.17557 2.21459 2.12533 1.97276 1.96906 1.92229 1.90798 1.87527 1.92157 1.92076 1.91539 1.86116 2.36040 2.06162 1.85937 2.34127 2.08255 1.90105 2.24754 2.13458 1.91036 2.23137 2.14146 2.10063 2.08771 2.09466 1.93860 1.88039 1.99132 1.90877 1.88850 1.85329 2.09888 2.11200 2.07230 2.05813 2.16570 2.05936 1.90273 1.92101 1.90818 1.90907 1.91616 1.90667 1.97771 1.85860 1.92292 1.89109 1.91687 1.89386 2.05767 2.12054 2.10496 1.93179 1.93199 1.91577 1.89498 1.89554 1.89289 2.11885 2.06011 2.10408 2.09788 2.08409 2.10121 2.06103 2.11955 2.10259 1.91744 1.92373 1.94862 1.88295 1.89393 1.89567 2.12531 2.06596 2.09192 2.11678 2.08751 2.07890 2.11500 2.07009 2.09809 2.10457 2.09065 2.08797 2.08657 2.10252 2.09410 3.08284 -1.10640 0.98800 -0.82067 -2.89798 1.33472 -0.01082 3.12575 -3.12965 0.00692 0.01017 -3.13274 3.12835 -0.01456 -2.89049 -0.81785 1.29065 0.27810 2.35074 -1.82395 0.96623 -1.14720 3.05837 -1.46631 2.70344 0.62582 2.87791 0.78773 -1.26518 -0.97139 -3.06156 1.16871 -3.06214 1.11974 -0.97222 -0.95685 -3.05815 1.13307 1.15669 -0.94462 -3.03658 -2.96862 -0.91011 1.15586 1.20070 -3.02398 -0.95801 -0.91605 1.14246 -3.07476 -1.05598 3.12519 1.03619 1.03713 -1.06489 3.12930 -3.12883 1.05234 -1.03666 -0.00111 -3.14126 -3.13967 0.00337 0.00731 -3.12965 -3.13670 0.00952 3.14060 -0.00180 0.00230 -3.14010 -0.00549 3.13734 3.13491 -0.00544 -3.14133 0.00041 0.00185 -3.13960 3.13644 -0.00998 -0.01078 3.12599 -3.13485 0.01229 0.00527 -3.13078 2.35389 -1.85612 0.15542 -0.80800 1.26518 -3.00647 3.10887 -0.03193 -0.01235 3.13004 -3.11022 0.04983 0.01115 -3.11199 0.00162 -3.14113 -3.14010 0.00033 3.14092 0.00012 -0.00053 -3.14133 0.00037 3.12304 -3.13645 -0.01378 -0.00181 3.13773 3.14096 -0.00269 0.00007 3.14116 3.14050 -0.00160 -0.00157 -3.14107 3.13453 -0.00497 0.00034 -3.14078 3.14114 0.00002 -0.00028 3.14101 -3.14136 -0.00008 0.00008 -3.14121 3.14120 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000017 0.008482 0.001899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.921199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 14 49 15 50 8 9 21 5 11 29 14 15 17 7 8 12 9 13 16 20 11 12 18 27 28 30 19 23 31 32 33 34 18 35 36 37 38 39 22 24 22 40 41 42 43 44 25 45 26 46 26 47 48 1.4834 0.9881 1.4613 0.9999 1.4037 1.4056 1.4614 1.4855 1.4785 1.0264 1.559 1.5632 1.5435 1.4593 1.4415 1.4203 1.4307 1.4407 1.4121 1.4239 1.5275 1.4113 1.427 1.1076 1.1173 1.0947 1.4535 1.4329 1.1102 1.1099 1.1028 1.1136 1.407 1.095 1.1079 1.1009 1.1039 1.0949 1.4404 1.4317 1.3932 1.0946 1.1008 1.1047 1.1069 1.0963 1.3997 1.0925 1.3979 1.0969 1.4276 1.0959 1.0953 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 15 8 8 9 5 5 11 4 4 4 14 14 15 7 7 8 6 6 9 3 3 6 3 3 7 11 11 12 4 4 4 10 10 27 6 6 10 7 7 19 1 1 1 5 5 31 2 2 2 5 5 33 8 8 18 5 5 5 36 36 37 10 10 16 13 13 22 9 9 22 3 3 3 41 41 42 19 19 20 13 13 25 19 19 26 23 23 26 24 24 25 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 49 50 9 21 21 11 29 29 14 15 17 15 17 17 8 12 12 9 13 13 6 16 16 7 20 20 12 18 18 10 27 28 27 28 28 10 30 30 19 23 23 5 31 32 31 32 32 5 33 34 33 34 34 18 35 35 36 37 38 37 38 38 16 39 39 22 24 24 22 40 40 41 42 43 42 43 43 20 44 44 25 45 45 26 46 46 26 47 47 25 48 48 110.6699 106.2788 108.4486 124.6368 126.9001 121.7539 113.0265 112.8116 110.1503 109.2919 107.4572 110.0998 110.0566 109.7404 106.6372 135.2401 118.1225 106.5328 134.1451 119.322 108.9227 128.7747 122.302 109.4552 127.8515 122.6933 120.3601 119.6143 120.0148 111.0898 107.7279 114.0873 109.3538 108.2071 106.1926 120.2578 121.0066 118.7356 117.9229 124.084 117.9931 109.0171 110.0827 109.3424 109.378 109.78 109.2287 113.3334 106.4816 110.1817 108.3394 109.8178 108.5156 117.8967 121.5008 120.6019 110.6893 110.6965 109.7639 108.5679 108.6107 108.4512 121.4002 118.036 120.5553 120.1977 119.4087 120.3935 118.0907 121.443 120.4656 109.8589 110.232 111.6379 107.8892 108.5108 108.6152 121.7726 118.3742 119.8531 121.2828 119.6074 119.1097 121.1814 118.6102 120.2085 120.5822 119.7836 119.6342 119.5518 120.462 119.9862 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 49 49 49 50 50 50 9 9 21 21 8 8 21 21 8 8 8 9 9 9 11 11 11 29 29 29 5 5 5 29 29 29 4 4 4 15 15 15 17 17 17 4 4 4 14 14 14 17 17 17 4 4 4 14 14 14 15 15 15 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 3 3 6 6 3 3 7 7 12 12 12 18 18 18 11 11 18 18 11 11 12 12 7 7 23 23 7 7 19 19 8 8 35 35 13 13 24 24 13 13 22 22 9 9 40 40 13 13 45 45 19 19 46 46 23 23 47 1 1 1 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 14 14 14 15 15 15 8 8 8 8 9 9 9 9 21 21 21 21 21 21 5 5 5 5 5 5 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 20 20 20 20 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 23 23 23 23 18 18 18 18 22 22 22 22 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 5 31 32 5 33 34 6 16 6 16 7 20 7 20 41 42 43 41 42 43 14 15 17 14 15 17 10 27 28 10 27 28 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 36 37 38 36 37 38 36 37 38 9 13 9 13 3 16 3 16 10 30 10 30 3 20 3 20 19 23 19 23 18 35 18 35 22 40 22 40 4 27 28 4 27 28 6 30 6 30 16 39 16 39 22 24 22 24 25 45 25 45 10 39 10 39 20 44 20 44 26 46 26 46 19 44 19 44 26 47 26 47 25 48 25 48 24 48 24 176.9623 -63.0587 56.9396 -46.9362 -165.9472 76.5635 -0.6163 179.0998 -179.3125 0.4035 0.5816 -179.4968 179.2402 -0.8382 -165.8031 -47.0396 73.7708 15.7435 134.507 -104.6826 55.2142 -65.8692 175.1045 -84.1157 154.8009 35.7746 164.872 45.124 -72.4961 -55.7201 -175.4681 66.9118 -175.4817 64.105 -55.7296 -54.8827 -175.296 64.8694 66.2143 -54.1991 -174.0336 -170.171 -52.2342 66.13 68.715 -173.3482 -54.984 -52.5709 65.3658 -176.27 -60.5984 178.9681 59.2815 59.3515 -61.082 179.2314 -179.3365 60.23 -59.4566 -0.0592 -179.9705 -179.8821 0.2066 0.414 -179.3242 -179.7274 0.5344 179.9518 -0.0983 0.1443 -179.9059 -0.3167 179.7569 179.6104 -0.3161 -179.9845 0.0248 0.113 -179.8777 179.7027 -0.566 -0.615 179.1163 -179.6116 0.7002 0.3006 -179.3876 134.9693 -106.256 9.0011 -46.2259 72.5488 -172.1941 178.0876 -1.8633 -0.7124 179.3367 -178.1745 2.8809 0.6345 -178.3101 0.0887 -179.9739 -179.92 0.0174 179.9611 0.0107 -0.0296 -179.98 0.0262 178.9444 -179.7077 -0.7895 -0.1044 179.7799 179.9587 -0.1569 0.0043 179.9757 179.9416 -0.087 -0.0861 -179.9688 179.6051 -0.2775 0.02 -179.9514 179.9707 -0.0008 -0.0146 179.9668 -179.9855 -0.004 0.0026 -179.9789 179.9741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.24759999999975 AuxInfo=1/0/N:17,21,26,25,24,23,18,22,16,20,12,11,14,15,10,19,13,6,8,9,7,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3C3CC3C3CCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s3s7;;s4s10;s6s10;s7;s1s5;s2s5;s8;s5;s10s16;s13;s9;s3;s19s20;s13;s19;s23;s24s25;s11;s11;s4;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754377 0.000000 9.580421 9.646513 0.000000 3.699119 3.690697 6.305356 0.000000 2.454459 2.441838 7.723557 1.454215 0.000000 7.523316 7.960396 2.228568 4.540596 5.892518 0.000000 8.587411 9.281471 2.240919 5.806763 7.127733 1.448120 0.000000 8.283370 8.279763 1.370040 4.993278 6.395905 1.396993 2.294629 0.000000 9.769890 10.205206 1.372726 6.737322 8.126574 2.278098 1.398752 2.260525 0.000000 5.589967 5.593616 4.111682 2.455739 3.740335 2.440678 3.858032 2.757102 4.638420 0.000000 4.166624 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2.458256 5.499643 5.342524 4.569151 1.407031 5.046009 0.000000 11.459663 11.945618 4.215948 8.477357 9.856166 3.909155 2.479856 4.719998 2.822273 6.230229 7.396030 4.881126 1.453526 10.018754 10.511160 6.117019 10.775970 6.741202 0.000000 11.897537 11.881747 2.541520 8.443929 9.910180 3.685777 2.505055 3.667279 1.423915 6.099282 7.541335 5.065694 2.905970 10.444959 10.421278 5.006387 10.676902 6.063328 2.475678 0.000000 11.085637 10.445144 1.461353 7.352350 8.768932 3.726067 3.735407 2.537292 2.564706 5.282853 6.792871 4.964072 5.010582 9.727245 9.050840 3.120304 9.320001 4.515341 5.320910 3.157084 0.000000 12.296756 12.537037 3.758734 9.054225 10.492223 4.276184 2.852829 4.659262 2.415917 6.726507 8.055253 5.506993 2.508715 10.839950 11.080139 6.060374 11.329392 6.948294 1.440401 1.393176 4.538453 0.000000 9.358749 10.170987 4.853047 6.842117 8.072831 3.263110 2.538247 4.609560 3.820286 4.886422 5.675667 3.488455 1.432903 7.966809 8.804830 5.759975 9.113209 5.851605 2.474086 4.336956 6.268717 3.798272 0.000000 12.172699 12.884390 5.646803 9.460730 10.775455 5.146472 3.790411 6.090435 4.253907 7.321436 8.340505 5.923842 2.491238 10.763083 11.481257 7.468556 11.732861 7.984274 1.431714 3.775396 6.737789 2.492245 2.829162 0.000000 10.230890 11.260160 6.108631 8.026738 9.174514 4.658673 3.809584 5.982233 4.945017 6.210485 6.861318 4.834911 2.468842 8.894642 9.942550 7.157241 10.226523 7.233614 2.843279 5.160200 7.476652 4.283651 1.399678 2.441407 0.000000 11.631208 12.586727 6.450363 9.275481 10.485083 5.455306 4.309548 6.622979 5.127749 7.323645 8.122968 5.916139 2.870050 10.275525 11.239170 7.919632 11.498095 8.203428 2.464996 4.939921 7.686409 3.776807 2.455667 1.397863 1.427580 0.000000 4.376215 4.127184 6.170056 2.099985 2.752340 4.406950 5.743053 4.800000 6.644173 2.163606 1.107559 3.176186 6.501763 3.242353 2.745575 4.231637 4.183265 2.934620 7.921995 8.028585 7.175204 8.562991 6.216573 8.860999 7.376149 8.636295 0.000000 4.354580 5.080292 6.142167 2.186934 3.039615 4.018399 5.191180 4.820989 6.326135 2.155916 1.117275 2.600737 5.685463 2.953569 3.799954 4.625167 4.330622 3.455439 7.138658 7.649087 7.349066 7.974309 5.149379 7.926706 6.203358 7.540062 1.779088 0.000000 4.257949 4.554842 6.323269 1.026407 2.110258 4.769532 6.088336 4.999120 6.877238 2.700598 2.101482 3.703315 6.910277 2.937220 3.371621 4.329930 2.515200 3.130688 8.283544 8.243726 7.217241 8.841461 6.720125 9.260472 7.890771 9.100192 2.983051 2.572732 0.000000 6.653981 7.252189 4.509758 3.948239 5.173602 2.194851 3.021735 3.460834 4.316892 2.162316 2.733435 1.094692 3.372017 5.231126 5.871698 3.960513 6.289024 3.442420 4.825166 5.526091 5.903834 5.707471 2.942462 5.646853 4.159414 5.391422 3.354891 2.315192 3.987645 0.000000 2.136421 4.075338 8.742454 2.777704 2.193607 6.790837 7.963582 7.402593 9.039525 4.739300 3.420886 5.453950 8.408454 1.110244 3.520046 6.912824 2.730978 5.610761 9.826614 10.356747 9.807833 10.686419 7.753360 10.512571 8.618036 9.987068 3.886632 3.107392 2.828198 5.182359 0.000000 2.126764 3.568152 8.393259 2.716655 2.198560 6.358958 7.556032 7.023888 8.673844 4.222216 2.716179 4.949743 7.994143 1.109898 2.837864 6.556309 3.503774 5.204540 9.442488 10.010283 9.502462 10.328989 7.308225 10.130725 8.190603 9.589658 2.713336 2.365598 3.308985 4.634286 1.810022 0.000000 3.938713 2.065424 7.858247 2.651140 2.178199 6.650387 8.102130 6.514945 8.708718 4.263779 3.375600 5.636075 9.094902 3.502383 1.102836 5.394347 2.801927 4.114729 10.477561 10.129107 8.465366 10.908559 8.985997 11.547913 10.208675 11.438607 2.982274 4.253044 3.474791 6.064643 4.344044 3.793776 0.000000 3.180440 2.120903 8.105882 2.790491 2.205421 6.518468 7.890095 6.729117 8.721507 4.152932 2.904215 5.310650 8.666887 2.759316 1.113597 5.885006 3.508187 4.531547 10.089776 10.122156 8.944574 10.713877 8.324944 11.010933 9.421878 10.725696 2.168036 3.442705 3.790523 5.455674 3.801835 2.582868 1.798987 0.000000 8.673182 7.716857 2.867865 4.979744 6.258520 3.495546 4.515854 2.192938 4.194067 3.464281 4.732476 3.961179 5.947746 7.441492 6.390728 1.095048 6.732516 2.178895 6.856891 5.407640 2.901927 6.602273 6.751221 8.252218 8.139531 8.815742 5.020886 5.593077 4.992597 5.055418 7.675302 7.369995 5.687868 6.432748 0.000000 3.415759 3.976324 8.577423 2.703243 2.195045 7.121398 8.412018 7.284093 9.181559 5.015044 4.094645 6.038920 9.170492 2.787545 3.514905 6.474653 1.107916 5.281567 10.533097 10.526875 9.347680 11.117587 8.866431 11.439307 9.926971 11.179045 4.663462 4.395117 2.360023 6.192585 2.512138 3.775974 3.805194 4.368371 6.943072 0.000000 2.677636 2.600910 9.665150 3.412219 2.189861 8.219609 9.593820 8.315916 10.359184 5.879660 4.735035 7.063705 10.394596 2.798946 2.788364 7.352139 1.100906 6.059241 11.801812 11.752992 10.378045 12.389814 10.058000 12.725425 11.128821 12.433157 4.910573 5.133452 3.579387 7.223739 3.075189 3.834789 3.187190 3.790435 7.735736 1.793391 0.000000 3.995568 3.234109 8.271920 2.676651 2.180190 7.120757 8.522491 6.979166 9.105579 4.882973 4.115893 6.158231 9.492685 3.503722 2.768972 5.898811 1.103873 4.725880 10.846130 10.493023 8.842769 11.264667 9.387006 11.900723 10.582862 11.793192 4.411656 4.809622 2.721345 6.563065 3.750618 4.347804 2.576819 3.803710 6.149690 1.796279 1.788794 0.000000 6.206134 5.229618 4.696094 2.667442 3.796175 3.935060 5.360042 3.418580 5.687987 2.168902 2.721216 3.434884 6.589588 5.064461 3.883586 2.178307 4.400656 1.094936 7.835651 7.085620 5.244651 8.017853 6.890950 9.076255 8.259619 9.269090 2.929380 3.787196 2.973959 4.322534 5.444513 5.082127 3.249676 4.018952 2.521154 4.795190 5.358784 3.928556 0.000000 12.706335 12.532320 2.862847 9.148157 10.621033 4.514724 3.497292 4.191435 2.202707 6.834393 8.323037 5.928980 4.000584 11.262496 11.079540 5.400193 11.317280 6.601110 3.467879 1.094634 2.937936 2.164623 5.431412 4.655594 6.224669 5.906094 8.785439 8.528106 8.938390 6.490340 11.196285 10.873340 10.697483 10.822306 5.593587 11.188331 12.400519 11.042828 7.557226 0.000000 12.082890 11.483387 2.107178 8.375711 9.803770 4.400656 4.066255 3.414327 2.696928 6.213317 7.734288 5.737135 5.148070 10.708709 10.079322 4.167402 10.391988 5.544979 5.159095 2.763309 1.100783 4.137137 6.509513 6.515506 7.595564 7.604936 8.096499 8.220170 8.240299 6.591293 10.774870 10.431649 9.512176 9.920621 3.978379 10.401620 11.453526 9.934951 6.309267 2.214374 0.000000 10.959483 10.069935 2.114836 7.275083 8.619011 4.103042 4.360571 2.784371 3.345590 5.283314 6.732343 5.185827 5.691707 9.669663 8.715824 2.969757 9.196624 4.340345 6.108573 4.033410 1.104717 5.390291 6.871536 7.525440 8.125129 8.418811 6.965169 7.406317 7.267332 6.187514 9.869132 9.442070 8.048857 8.591410 2.510105 9.351782 10.213949 8.653242 4.926575 3.816802 1.783034 0.000000 11.164777 10.533839 2.133979 7.382562 8.789680 4.196887 4.301359 2.973757 3.204880 5.550328 7.025820 5.347202 5.571040 9.811311 9.172354 3.324091 9.163029 4.686479 5.890879 3.755576 1.106949 5.105914 6.795336 7.290869 8.007032 8.230550 7.514464 7.616416 7.123156 6.307952 9.818063 9.705977 8.549375 9.197890 2.950366 9.117470 10.227904 8.624980 5.313425 3.475180 1.791863 1.796229 0.000000 13.375669 13.632591 4.683610 10.144900 11.584383 5.370338 3.948945 5.690955 3.417564 7.822025 9.149743 6.600662 3.490249 11.918137 12.175434 7.077124 12.407004 8.015707 2.185759 2.159491 5.259150 1.096311 4.658399 2.699329 4.896160 4.093740 9.651348 9.051364 9.914310 6.770821 11.744386 11.400446 11.995996 11.802897 7.550326 12.174619 13.470688 12.334394 9.076854 2.493911 4.674880 6.119837 5.788165 0.000000 8.277570 9.150570 4.984909 5.895351 7.064923 2.992939 2.790687 4.429872 4.207686 4.102244 4.710268 2.777073 2.189444 6.898238 7.810293 5.383343 8.149191 5.229250 3.469337 5.002918 6.443858 4.690537 1.092518 3.921492 2.154189 3.439479 5.258361 4.103279 5.823273 2.007631 6.706248 6.222446 8.057665 7.325631 6.439398 7.928841 9.062832 8.482354 6.207690 6.084984 6.850522 6.942019 6.934445 5.627264 0.000000 13.264951 13.946878 6.272461 10.503158 11.837406 6.073256 4.658769 6.889884 4.868035 8.329774 9.397540 6.946077 3.478810 11.850707 12.534857 8.292381 12.770517 8.911891 2.181084 4.090493 7.208743 2.700230 3.926073 1.096934 3.440707 2.168018 9.911709 9.011083 10.283752 6.721600 11.591001 11.225520 12.569232 12.068057 9.001857 12.464919 13.775155 12.907730 10.006537 4.782237 6.832507 8.029647 7.749754 2.442070 5.018425 0.000000 9.940431 11.184264 7.014335 8.121531 9.142215 5.341730 4.698721 6.734739 5.928660 6.546190 6.965947 5.250373 3.458269 8.678878 9.939150 7.805456 10.225094 7.704637 3.939173 6.233542 8.419685 5.379531 2.164248 3.431103 1.095902 2.187725 7.455027 6.168481 8.013165 4.399249 8.371227 7.935517 10.319443 9.389183 8.834481 9.908521 11.060279 10.688538 8.674463 7.305723 8.603418 9.024700 8.933660 5.973096 2.475536 4.343173 0.000000 12.360322 13.447474 7.531798 10.199375 11.357079 6.535608 5.404885 7.717536 6.193788 8.329988 9.046265 6.931154 3.965342 11.044613 12.131843 9.008259 12.378534 9.258499 3.458999 5.907913 8.743466 4.659926 3.443724 2.169398 2.191077 1.095348 9.546302 8.392106 10.020744 6.331449 10.722708 10.335508 12.385345 11.595151 9.910190 12.031000 13.284832 12.726212 10.315162 6.820698 8.615037 9.484554 9.281966 4.789403 4.336067 2.505090 2.516909 0.000000 0.988077 3.561139 10.689204 4.527856 3.350421 8.696411 9.889486 9.308287 11.006253 6.508162 4.999264 7.294608 10.278886 2.052232 3.793127 8.726541 3.907718 7.339761 11.716093 12.342119 11.742974 12.642317 9.503679 12.326480 10.262512 11.680919 4.944281 4.714526 4.950386 6.952551 2.442902 2.394643 4.863927 3.894380 9.441543 4.159241 3.562259 4.936644 7.014384 13.200130 12.710291 11.659840 11.855868 13.705684 8.414663 13.421747 9.869958 12.340564 0.000000 1.845606 0.999950 10.187859 3.996511 2.583210 8.559398 9.934643 8.789361 10.810952 6.124352 4.731586 7.281538 10.647105 2.642688 1.988567 7.878095 3.018713 6.490515 12.095265 12.222034 10.997300 12.785166 10.176982 12.949141 11.183744 12.549219 4.369896 5.036188 4.690196 7.309718 3.577760 3.144772 2.868771 2.463012 8.352031 3.902695 2.520295 3.613302 5.834052 12.933922 12.025249 10.694761 11.091204 13.879912 9.122093 14.028716 11.014675 13.358084 2.633937 0.000000 0.3857291 0.0820923 0.0694800 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= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 106648 LenC2= 16483 LenP2D= 50582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.86D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.72531700198 -1110.83396901603 -0.108652014047 -1111.12776528080 -0.293796264768 -1111.14144124678 -0.013675965984 -1111.17592112729 -0.034479880505 -1111.17991270094 -0.003991573652 -1111.18000536047 -0.000092659528 -1111.18002417990 -0.000018819431 -1111.18007172607 -0.000047546173 -1111.18007072617 0.000000999908 -1111.18007243982 -0.000001713649 -1111.18007268954 -0.000000249723 -1111.18007272601 -0.000000036471 -1111.18007272739 -0.000000001382 -1111.18007272757 -0.000000000182 -1111.18007272756 0.000000000012 -1111.18007273 16 1.107532200897e+03 -6.992027267424e+03 2.571579515236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147297937. IVT= 308786 IEndB= 308786 NGot= 2818572288 MDV= 1686026012 LenX= 1686026012 LenY= 1685930707 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09710752e+00 9.20001306e-01 -5.67886969e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032764382 -0.007398472 0.010097557 -0.026217856 -0.021866216 0.009795021 0.014430640 0.036688210 0.009926397 0.004795196 0.015945257 -0.006018515 -0.022002188 -0.007963563 0.008335428 -0.014945034 -0.036741573 -0.002746705 -0.000588276 -0.023219321 -0.001575775 -0.005390699 0.017341634 0.000012359 -0.003406131 0.002499259 -0.000715784 0.001141214 -0.018823469 0.002130612 0.021369907 0.007875587 -0.009821522 0.006534408 -0.001590295 0.001014942 -0.025333657 0.006796678 -0.002402979 -0.004327518 -0.001484771 -0.008143294 0.003443887 0.004059700 -0.005557628 0.000994040 0.007037765 0.000284035 -0.007232824 -0.003736375 0.001379515 0.003861565 0.021872823 0.002382275 -0.000071423 -0.009170386 -0.000386735 0.019196907 -0.003757726 0.001752607 0.000215230 -0.003884334 -0.002229177 0.014720425 0.032758383 0.003421135 -0.004708517 -0.012912429 -0.001171997 0.006228869 -0.019791472 -0.000374163 -0.022807237 0.002120482 -0.002366171 0.024509826 -0.004040182 0.002471048 -0.009203957 0.001458644 0.001899676 -0.001506102 -0.010264642 -0.008087125 0.006532309 -0.001851697 0.009241722 -0.001130753 -0.007533353 -0.001478590 0.014506982 0.001169937 0.010559599 0.013350549 0.010929343 -0.006474722 0.011880495 0.007283223 0.009465177 0.015804308 0.002775591 -0.007411052 0.001756498 0.006616491 0.000023844 0.005711456 -0.004427435 0.002620613 -0.003394793 -0.002068679 -0.004085060 0.002178926 0.006002897 0.000301901 -0.005757250 0.001573054 -0.000058491 0.003092939 0.005729835 0.000401152 0.006110341 0.002334801 0.002466228 0.004749619 0.010630890 -0.004822438 -0.003914688 0.004813417 0.001120633 0.004536798 -0.002948852 0.000324704 -0.007003918 0.004203727 -0.000568515 0.005628468 0.002795474 0.000747978 -0.003965807 -0.004999942 -0.000686076 0.003362513 -0.005733006 0.000080627 -0.002665316 -0.015212543 -0.008243303 -0.012305989 0.008107628 -0.006830969 0.036741573 0.010520726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1111.23586103340 -1111.23589183755 -0.000030804149 -1111.23589183022 0.000000007330 -1111.23589198446 -0.000000154238 -1111.23589199831 -0.000000013858 -1111.23589200294 -0.000000004627 -1111.23589200322 -0.000000000283 -1111.23589200324 -0.000000000017 -1111.23589200 8 1.105634052642e+03 -6.894196410924e+03 2.523632718643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147297937. IVT= 308786 IEndB= 308786 NGot= 2818572288 MDV= 1686026012 LenX= 1686026012 LenY= 1685930707 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782863 -18.723480 -14.049015 -13.983118 -9.953410 -9.945117 -9.942770 -9.942162 -9.938683 -9.926819 -9.924612 -9.916071 -9.911143 -9.911093 -9.908862 -9.906882 -9.906828 -9.905760 -9.905474 -9.903159 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13230 0.85959 0.93579 0.91787 1.04755 1.06613 1.33418 0.35021 0.32977 0.52821 1.13233 0.85951 0.94279 0.90797 0.98545 1.11813 1.34146 0.29060 0.33301 0.54280 1.15910 0.83108 0.81634 0.71896 0.96992 0.96984 1.16330 0.12516 0.06203 0.40940 1.15928 0.83108 0.81831 0.78671 0.89397 1.23626 0.93263 0.08756 0.51527 0.11150 1.17444 0.81402 0.73498 0.47343 0.79101 0.85083 0.89281 -0.02335 0.00854 0.03372 1.17427 0.81376 0.74501 0.44917 0.91875 0.89426 0.81632 -0.09587 -0.12576 0.20958 1.17423 0.81374 0.74003 0.49157 0.89663 0.90945 0.83198 -0.10730 -0.01769 0.23479 1.17433 0.81383 0.75862 0.35626 0.85352 0.91573 0.82494 -0.05111 -0.03035 0.20514 1.17433 0.81384 0.75931 0.33594 0.91787 0.85131 0.82316 -0.07830 -0.02902 0.20129 1.17437 0.81391 0.74990 0.41928 0.90144 0.90165 0.78467 -0.18488 -0.25678 0.21757 1.17428 0.81413 0.72397 0.71479 0.85428 0.91634 0.87594 0.10250 0.22766 0.15874 1.17434 0.81388 0.74399 0.59575 0.91473 0.93119 0.77766 0.15716 0.23711 0.26045 1.17434 0.81374 0.75064 0.48255 0.91045 0.91668 0.77996 -0.23430 -0.07307 0.19534 1.17448 0.81412 0.74653 0.62853 0.69925 0.91755 0.94482 0.05080 0.14513 0.23165 1.17443 0.81416 0.74179 0.61635 0.72436 0.94577 0.90635 0.05978 0.20176 0.14565 1.17430 0.81407 0.74316 0.54798 0.90839 0.93216 0.79872 0.01247 0.17144 0.26547 1.17423 0.81425 0.72401 0.70426 0.93097 0.92190 0.86084 0.22830 0.21293 0.14862 1.17438 0.81399 0.74906 0.58581 0.94087 0.90844 0.76168 0.14944 0.05890 0.23302 1.17433 0.81381 0.75123 0.46136 0.90917 0.91647 0.78541 -0.35415 -0.06275 0.20260 1.17431 0.81408 0.74405 0.54174 0.90580 0.93659 0.79651 0.06545 0.16543 0.25798 1.17421 0.81439 0.73259 0.71592 0.95853 0.78761 0.95596 0.20569 0.09787 0.20924 1.17437 0.81398 0.75013 0.58496 0.93570 0.90931 0.76652 0.16544 0.13342 0.24972 1.17435 0.81398 0.75052 0.54000 0.93963 0.90939 0.77182 0.18586 0.04462 0.25223 1.17438 0.81398 0.75137 0.57169 0.93535 0.91565 0.76084 0.18721 0.09696 0.25082 1.17441 0.81409 0.75234 0.54180 0.91472 0.93160 0.75754 -0.00047 0.13724 0.24696 1.17439 0.81415 0.75158 0.53864 0.91307 0.92955 0.76844 0.01942 0.09910 0.24552 0.51423 0.26042 0.51677 0.28529 0.50248 0.23769 0.51910 0.25755 0.51504 0.28502 0.51838 0.25870 0.51544 0.26117 0.51762 0.31412 0.51589 0.24838 0.51094 0.30002 0.50673 0.24222 0.50871 0.25904 0.51215 0.22354 0.51610 0.25500 0.51249 0.25016 0.51032 0.24996 0.50975 0.24895 0.51587 0.24679 0.52104 0.25809 0.51689 0.24453 0.51669 0.25997 0.51638 0.25745 0.48478 0.15398 0.46820 0.16526 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.501600 -0.454046 -0.225136 -0.372566 0.249563 0.200508 0.032576 0.179095 0.230271 0.478860 -0.562622 -0.606264 0.283674 -0.352864 -0.330399 -0.368161 -0.720307 -0.375591 0.402513 -0.401923 -0.652005 -0.483542 -0.382399 -0.458251 -0.270234 -0.253858 0.225352 0.197934 0.259829 0.223348 0.199942 0.222919 0.223384 0.168265 0.235731 0.189039 0.251054 0.232251 0.264311 0.228900 0.237347 0.239715 0.241301 0.237340 0.220867 0.238587 0.223340 0.226168 0.361243 0.366544 0.00000 1.13278474e+00 -5.50121014e-01 5.29682789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8793 -1.3983 1.3463 3.4724 -169.7008 -124.7713 -160.0369 33.0179 -3.7488 7.1357 -18.1978 26.7317 -8.5338 33.0179 -3.7488 7.1357 402.0664 8.7877 19.3791 13.4547 -145.5563 54.8994 -6.8810 1.4715 2.2169 -8.4772 -17233.8987 -2876.5595 -513.2950 1325.5264 -184.7740 411.5645 -102.5952 91.2618 -214.9286 -2635.4977 -2884.7104 -679.1342 144.7558 54.4873 113.2132 0 -1111.235892 8.08E-9 3.171E-5 -13.5296274,19.8743355,-6.344708,24.5480341,-2.7871251,5.3051883 C01 [X(C22H24N2O2)] 1.1327847 -0.550121 0.5296828 @ 0.000044674 -0.000006192 0.000088209 0.000002254 -0.000001912 -0.000004370 -0.000054192 0.000067691 -0.000023915 0.000071657 -0.000059244 0.000031386 -0.000030249 0.000091380 -0.000116414 -0.000055179 -0.000060582 -0.000011453 0.000031222 0.000018251 0.000012394 -0.000030758 0.000049211 -0.000033722 -0.000010868 -0.000037427 0.000019375 -0.000042244 0.000097984 0.000021905 -0.000051716 0.000044834 0.000030437 0.000071708 -0.000022533 0.000004668 0.000009374 0.000001092 0.000003054 -0.000045162 -0.000031476 -0.000044311 -0.000000854 -0.000066650 0.000131136 0.000055227 0.000013858 0.000009401 0.000011565 -0.000011056 -0.000015629 -0.000021700 -0.000095727 -0.000013736 -0.000030374 0.000005368 -0.000003164 0.000029010 0.000017709 -0.000002210 0.000036591 -0.000049751 0.000042230 0.000006412 0.000006089 0.000003865 -0.000014758 -0.000022182 -0.000006516 0.000012138 -0.000024710 -0.000000728 -0.000027040 0.000008576 -0.000001922 0.000027890 0.000011598 0.000004253 0.000009589 -0.000014046 -0.000011785 0.000004675 -0.000010700 -0.000015724 -0.000024357 0.000010455 -0.000010011 -0.000009336 0.000003907 -0.000008595 -0.000002185 0.000005287 0.000019177 -0.000008022 -0.000016054 0.000015764 0.000015842 0.000006601 -0.000027278 -0.000009783 0.000011999 -0.000019024 -0.000005799 -0.000004432 0.000003350 -0.000006335 0.000009885 0.000001127 0.000005394 -0.000015750 0.000013240 -0.000000108 0.000014763 0.000003997 0.000008300 0.000018338 0.000002126 -0.000008404 0.000000639 0.000003785 0.000023634 0.000013359 -0.000027466 0.000000021 -0.000010013 0.000008771 0.000013022 0.000004181 -0.000002806 -0.000000106 -0.000001556 -0.000002828 0.000003423 0.000002700 0.000000848 -0.000001087 -0.000001240 -0.000001222 0.000002250 -0.000004568 0.000001027 -0.000006534 -0.000005542 -0.000003359 -0.000000023 0.000022347 -0.000047318 0.000001301 0.000015241 -0.000020018 324.24759999999975 AuxInfo=1/0/N:17,21,26,25,24,23,18,22,16,20,12,11,14,15,10,19,13,6,8,9,7,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3C3CC3C3CCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s3s7;;s4s10;s6s10;s7;s1s5;s2s5;s8;s5;s10s16;s13;s9;s3;s19s20;s13;s19;s23;s24s25;s11;s11;s4;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000153898 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:17,21,26,25,24,23,18,22,16,20,12,11,14,15,10,19,13,6,8,9,7,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3C3CC3C3CCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s3s7;;s4s10;s6s10;s7;s1s5;s2s5;s8;s5;s10s16;s13;s9;s3;s19s20;s13;s19;s23;s24s25;s11;s11;s4;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5813.inp" -scrdir="/scratch/" chk=000153898-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000153898 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000164 0.000051 0.133892 0.024487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.126304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.6937513726 308 720 308 93 93 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:17,21,26,25,24,23,18,22,16,20,12,11,14,15,10,19,13,6,8,9,7,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3C3CC3C3CCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s3s7;;s4s10;s6s10;s7;s1s5;s2s5;s8;s5;s10s16;s13;s9;s3;s19s20;s13;s19;s23;s24s25;s11;s11;s4;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.698302 0.000000 10.105878 9.734255 0.000000 3.786204 3.795389 6.451745 0.000000 2.477588 2.527496 7.907167 1.485541 0.000000 8.225854 8.273833 2.315335 4.838316 6.275415 0.000000 9.494030 9.689739 2.315635 6.225724 7.653502 1.459337 0.000000 8.711143 8.354052 1.403726 5.066014 6.514474 1.441504 2.326411 0.000000 10.529059 10.461026 1.405562 7.040951 8.505326 2.316232 1.430726 2.279209 0.000000 5.929356 5.824276 4.200067 2.478806 3.872754 2.455395 3.883446 2.811369 4.689371 0.000000 4.436536 4.565342 5.726205 1.478513 2.589330 3.857252 5.205893 4.338260 6.151283 1.527481 0.000000 6.856172 7.080794 3.639238 3.667258 5.039374 1.420277 2.662761 2.454624 3.726939 1.411294 2.550313 0.000000 10.011278 10.513931 3.666983 7.065694 8.424350 2.670957 1.440717 3.755071 2.478210 4.850976 5.959333 3.471418 0.000000 1.483439 3.112531 8.701778 2.496624 1.559049 6.787315 8.043031 7.318385 9.084997 4.544320 3.076875 5.420757 8.572796 0.000000 2.899591 1.461273 8.293879 2.486900 1.563158 6.815131 8.234907 6.907955 9.001074 4.367866 3.157459 5.640387 9.087071 2.559123 0.000000 8.022787 7.339996 2.539112 4.309529 5.682186 2.499472 3.680990 1.412072 3.659700 2.471518 3.858836 2.866182 5.074926 6.717107 5.937918 0.000000 3.007140 2.938447 8.595476 2.442329 1.543505 7.177982 8.549190 7.256652 9.288422 4.884395 3.856436 6.066202 9.383497 2.542358 2.540812 6.318206 0.000000 6.624927 5.991503 3.763664 2.952551 4.299198 2.840848 4.266488 2.415134 4.651125 1.427028 2.554193 2.458255 5.499643 5.342524 4.569152 1.407031 5.046009 0.000000 11.459663 11.945618 4.215949 8.477356 9.856165 3.909154 2.479855 4.719999 2.822272 6.230229 7.396030 4.881126 1.453525 10.018753 10.511160 6.117019 10.775970 6.741202 0.000000 11.897537 11.881747 2.541521 8.443929 9.910180 3.685776 2.505055 3.667279 1.423915 6.099282 7.541335 5.065695 2.905969 10.444959 10.421278 5.006387 10.676902 6.063328 2.475678 0.000000 11.085637 10.445144 1.461353 7.352350 8.768931 3.726066 3.735407 2.537292 2.564706 5.282853 6.792871 4.964072 5.010582 9.727245 9.050840 3.120304 9.320001 4.515340 5.320910 3.157085 0.000000 12.296756 12.537037 3.758734 9.054226 10.492223 4.276184 2.852829 4.659263 2.415917 6.726507 8.055254 5.506993 2.508715 10.839950 11.080140 6.060375 11.329392 6.948294 1.440401 1.393176 4.538454 0.000000 9.358749 10.170988 4.853047 6.842118 8.072832 3.263110 2.538247 4.609561 3.820286 4.886423 5.675668 3.488455 1.432904 7.966809 8.804830 5.759976 9.113209 5.851606 2.474085 4.336956 6.268717 3.798272 0.000000 12.172699 12.884389 5.646803 9.460730 10.775455 5.146471 3.790411 6.090436 4.253907 7.321436 8.340505 5.923843 2.491238 10.763083 11.481257 7.468557 11.732861 7.984274 1.431714 3.775396 6.737790 2.492245 2.829161 0.000000 10.230889 11.260160 6.108631 8.026737 9.174514 4.658673 3.809584 5.982233 4.945016 6.210485 6.861317 4.834911 2.468842 8.894641 9.942549 7.157241 10.226522 7.233614 2.843279 5.160200 7.476651 4.283651 1.399678 2.441407 0.000000 11.631208 12.586727 6.450363 9.275480 10.485083 5.455305 4.309547 6.622979 5.127748 7.323645 8.122967 5.916139 2.870050 10.275525 11.239170 7.919632 11.498094 8.203427 2.464996 4.939920 7.686409 3.776807 2.455666 1.397862 1.427580 0.000000 4.376215 4.127184 6.170056 2.099985 2.752341 4.406950 5.743052 4.800000 6.644173 2.163606 1.107558 3.176185 6.501763 3.242354 2.745576 4.231637 4.183266 2.934620 7.921995 8.028585 7.175204 8.562991 6.216573 8.860998 7.376148 8.636294 0.000000 4.354580 5.080292 6.142167 2.186934 3.039615 4.018399 5.191180 4.820989 6.326135 2.155916 1.117274 2.600737 5.685463 2.953569 3.799954 4.625167 4.330622 3.455438 7.138657 7.649087 7.349066 7.974310 5.149379 7.926706 6.203357 7.540061 1.779087 0.000000 4.257950 4.554842 6.323268 1.026407 2.110259 4.769532 6.088336 4.999120 6.877238 2.700598 2.101483 3.703315 6.910277 2.937220 3.371621 4.329930 2.515201 3.130688 8.283543 8.243726 7.217240 8.841461 6.720125 9.260471 7.890770 9.100191 2.983051 2.572732 0.000000 6.653981 7.252188 4.509758 3.948239 5.173601 2.194851 3.021735 3.460834 4.316892 2.162316 2.733435 1.094692 3.372017 5.231125 5.871698 3.960513 6.289024 3.442420 4.825166 5.526092 5.903833 5.707471 2.942463 5.646853 4.159414 5.391422 3.354891 2.315192 3.987645 0.000000 2.136422 4.075339 8.742453 2.777704 2.193607 6.790837 7.963581 7.402592 9.039525 4.739300 3.420887 5.453950 8.408454 1.110244 3.520047 6.912824 2.730978 5.610760 9.826613 10.356747 9.807832 10.686419 7.753360 10.512570 8.618035 9.987068 3.886633 3.107392 2.828199 5.182358 0.000000 2.126763 3.568151 8.393260 2.716656 2.198560 6.358959 7.556033 7.023888 8.673844 4.222217 2.716179 4.949743 7.994144 1.109898 2.837864 6.556310 3.503774 5.204540 9.442488 10.010283 9.502462 10.328989 7.308226 10.130725 8.190603 9.589658 2.713337 2.365599 3.308985 4.634286 1.810022 0.000000 3.938712 2.065425 7.858247 2.651139 2.178199 6.650387 8.102130 6.514945 8.708719 4.263778 3.375600 5.636074 9.094902 3.502384 1.102836 5.394347 2.801926 4.114729 10.477561 10.129107 8.465365 10.908559 8.985997 11.547913 10.208675 11.438606 2.982274 4.253043 3.474791 6.064642 4.344045 3.793775 0.000000 3.180440 2.120903 8.105882 2.790491 2.205421 6.518469 7.890096 6.729117 8.721508 4.152932 2.904215 5.310650 8.666887 2.759316 1.113597 5.885006 3.508187 4.531548 10.089776 10.122157 8.944574 10.713877 8.324945 11.010934 9.421878 10.725697 2.168037 3.442705 3.790523 5.455674 3.801836 2.582869 1.798986 0.000000 8.673182 7.716857 2.867864 4.979744 6.258520 3.495546 4.515854 2.192937 4.194067 3.464281 4.732476 3.961179 5.947746 7.441492 6.390728 1.095047 6.732516 2.178895 6.856890 5.407640 2.901926 6.602273 6.751222 8.252217 8.139530 8.815741 5.020886 5.593077 4.992597 5.055418 7.675302 7.369996 5.687868 6.432749 0.000000 3.415758 3.976324 8.577423 2.703243 2.195045 7.121398 8.412018 7.284094 9.181560 5.015044 4.094646 6.038920 9.170493 2.787544 3.514905 6.474654 1.107916 5.281567 10.533097 10.526876 9.347680 11.117588 8.866432 11.439307 9.926971 11.179045 4.663463 4.395118 2.360023 6.192585 2.512138 3.775974 3.805194 4.368371 6.943073 0.000000 2.677636 2.600909 9.665150 3.412219 2.189861 8.219610 9.593821 8.315916 10.359185 5.879660 4.735035 7.063705 10.394597 2.798945 2.788364 7.352139 1.100906 6.059241 11.801812 11.752992 10.378045 12.389814 10.058001 12.725425 11.128820 12.433157 4.910574 5.133452 3.579388 7.223739 3.075189 3.834789 3.187190 3.790435 7.735736 1.793391 0.000000 3.995567 3.234108 8.271920 2.676651 2.180190 7.120758 8.522492 6.979167 9.105580 4.882973 4.115893 6.158231 9.492685 3.503722 2.768971 5.898811 1.103872 4.725881 10.846131 10.493024 8.842769 11.264668 9.387007 11.900723 10.582862 11.793192 4.411656 4.809623 2.721346 6.563065 3.750618 4.347803 2.576819 3.803710 6.149691 1.796279 1.788793 0.000000 6.206135 5.229619 4.696093 2.667442 3.796176 3.935060 5.360042 3.418579 5.687988 2.168901 2.721216 3.434884 6.589589 5.064461 3.883586 2.178306 4.400656 1.094937 7.835650 7.085620 5.244651 8.017853 6.890951 9.076255 8.259618 9.269090 2.929380 3.787197 2.973960 4.322534 5.444513 5.082128 3.249676 4.018953 2.521153 4.795191 5.358785 3.928557 0.000000 12.706334 12.532320 2.862847 9.148157 10.621032 4.514723 3.497292 4.191435 2.202706 6.834393 8.323037 5.928980 4.000584 11.262496 11.079540 5.400193 11.317280 6.601110 3.467879 1.094634 2.937936 2.164623 5.431412 4.655594 6.224669 5.906093 8.785439 8.528105 8.938390 6.490340 11.196284 10.873340 10.697483 10.822306 5.593587 11.188331 12.400520 11.042828 7.557225 0.000000 12.082890 11.483386 2.107178 8.375710 9.803770 4.400656 4.066254 3.414327 2.696929 6.213316 7.734287 5.737135 5.148070 10.708708 10.079322 4.167402 10.391988 5.544979 5.159095 2.763310 1.100783 4.137137 6.509513 6.515506 7.595564 7.604935 8.096498 8.220170 8.240299 6.591293 10.774869 10.431648 9.512176 9.920621 3.978378 10.401620 11.453526 9.934951 6.309266 2.214375 0.000000 10.959483 10.069936 2.114837 7.275083 8.619011 4.103042 4.360571 2.784371 3.345590 5.283314 6.732344 5.185828 5.691707 9.669664 8.715824 2.969757 9.196624 4.340346 6.108573 4.033410 1.104717 5.390292 6.871537 7.525440 8.125129 8.418811 6.965169 7.406317 7.267332 6.187514 9.869132 9.442071 8.048857 8.591410 2.510105 9.351782 10.213950 8.653243 4.926575 3.816802 1.783033 0.000000 11.164776 10.533839 2.133979 7.382562 8.789680 4.196887 4.301359 2.973757 3.204881 5.550328 7.025820 5.347203 5.571040 9.811311 9.172354 3.324091 9.163029 4.686478 5.890880 3.755577 1.106949 5.105914 6.795337 7.290869 8.007033 8.230549 7.514464 7.616416 7.123156 6.307952 9.818063 9.705978 8.549375 9.197890 2.950366 9.117470 10.227905 8.624980 5.313424 3.475180 1.791863 1.796229 0.000000 13.375669 13.632592 4.683611 10.144901 11.584383 5.370338 3.948945 5.690956 3.417564 7.822025 9.149743 6.600663 3.490249 11.918137 12.175435 7.077125 12.407005 8.015707 2.185760 2.159491 5.259150 1.096311 4.658399 2.699329 4.896160 4.093739 9.651348 9.051364 9.914310 6.770821 11.744386 11.400446 11.995996 11.802898 7.550327 12.174620 13.470688 12.334394 9.076854 2.493912 4.674880 6.119838 5.788166 0.000000 8.277570 9.150570 4.984909 5.895351 7.064923 2.992939 2.790687 4.429873 4.207686 4.102244 4.710268 2.777072 2.189445 6.898237 7.810292 5.383344 8.149191 5.229250 3.469337 5.002919 6.443858 4.690537 1.092519 3.921493 2.154189 3.439479 5.258361 4.103278 5.823273 2.007631 6.706248 6.222446 8.057664 7.325631 6.439398 7.928841 9.062832 8.482354 6.207690 6.084984 6.850522 6.942019 6.934446 5.627264 0.000000 13.264951 13.946878 6.272462 10.503159 11.837407 6.073257 4.658769 6.889885 4.868034 8.329775 9.397540 6.946078 3.478810 11.850708 12.534858 8.292382 12.770518 8.911891 2.181084 4.090493 7.208744 2.700230 3.926073 1.096935 3.440708 2.168018 9.911709 9.011083 10.283752 6.721601 11.591001 11.225521 12.569232 12.068058 9.001857 12.464920 13.775155 12.907731 10.006537 4.782237 6.832507 8.029647 7.749754 2.442070 5.018426 0.000000 9.940431 11.184264 7.014336 8.121531 9.142215 5.341730 4.698721 6.734739 5.928660 6.546191 6.965948 5.250373 3.458269 8.678878 9.939150 7.805457 10.225094 7.704637 3.939173 6.233542 8.419685 5.379531 2.164248 3.431102 1.095902 2.187725 7.455027 6.168481 8.013165 4.399250 8.371226 7.935518 10.319443 9.389184 8.834481 9.908521 11.060279 10.688538 8.674463 7.305723 8.603418 9.024701 8.933660 5.973096 2.475537 4.343173 0.000000 12.360322 13.447474 7.531798 10.199375 11.357079 6.535608 5.404885 7.717536 6.193787 8.329989 9.046265 6.931154 3.965341 11.044613 12.131843 9.008260 12.378535 9.258499 3.458998 5.907912 8.743466 4.659926 3.443723 2.169397 2.191077 1.095348 9.546302 8.392106 10.020744 6.331450 10.722708 10.335508 12.385345 11.595152 9.910190 12.031001 13.284833 12.726213 10.315162 6.820697 8.615036 9.484554 9.281966 4.789402 4.336067 2.505090 2.516909 0.000000 0.988077 3.561139 10.689203 4.527856 3.350421 8.696411 9.889486 9.308288 11.006253 6.508162 4.999264 7.294608 10.278887 2.052232 3.793128 8.726541 3.907719 7.339761 11.716092 12.342119 11.742974 12.642318 9.503680 12.326480 10.262512 11.680919 4.944281 4.714526 4.950387 6.952551 2.442902 2.394643 4.863928 3.894381 9.441543 4.159241 3.562259 4.936644 7.014385 13.200130 12.710291 11.659841 11.855868 13.705684 8.414663 13.421748 9.869959 12.340565 0.000000 1.845606 0.999950 10.187859 3.996511 2.583210 8.559398 9.934643 8.789361 10.810953 6.124352 4.731586 7.281538 10.647105 2.642688 1.988567 7.878095 3.018712 6.490515 12.095265 12.222035 10.997300 12.785166 10.176983 12.949141 11.183744 12.549219 4.369897 5.036188 4.690197 7.309718 3.577760 3.144771 2.868771 2.463012 8.352031 3.902694 2.520294 3.613301 5.834053 12.933922 12.025249 10.694762 11.091204 13.879913 9.122093 14.028716 11.014675 13.358084 2.633937 0.000000 C22H24N2O2 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 0 324.24759999999975 AuxInfo=1/0/N:17,21,26,25,24,23,18,22,16,20,12,11,14,15,10,19,13,6,8,9,7,5,4,3,1,2/E:(13,14)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:50OONNCC3C3C3C3C3CC3C3CCC3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s3s6;s3s7;;s4s10;s6s10;s7;s1s5;s2s5;s8;s5;s10s16;s13;s9;s3;s19s20;s13;s19;s23;s24s25;s11;s11;s4;s12;s14;s14;s15;s15;s16;s17;s17;s17;s18;s20;s21;s21;s21;s22;s23;s24;s25;s26;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3857291 0.0820923 0.0694800 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= 106648 LenC2= 16483 LenP2D= 50582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.86D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 295 295 295 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.83289497014 -1110.93060573226 -0.097710762127 -1111.17080051686 -0.240194784594 -1111.16543673727 0.005363779590 -1111.23238765790 -0.066950920636 -1111.23545546335 -0.003067805444 -1111.23556471606 -0.000109252709 -1111.23560401799 -0.000039301930 -1111.23560854075 -0.000004522766 -1111.23584527378 -0.000236733031 -1111.23584559806 -0.000000324279 -1111.23584572623 -0.000000128171 -1111.23584599781 -0.000000271573 -1111.23584603820 -0.000000040392 -1111.23584603912 -0.000000000925 -1111.23584603918 -0.000000000056 -1111.23584603918 -0.000000000004 -1111.23584604 17 1.105634226357e+03 -6.894196483976e+03 2.523632660208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147298449. IVT= 309298 IEndB= 309298 NGot= 2818572288 MDV= 1686025500 LenX= 1686025500 LenY= 1685930195 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= 47586 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147003941. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 9.73D+02 1.45D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.23D+02 2.42D+00. 150 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 1.40D+00 7.89D-02. 150 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 4.78D-04 1.47D-03. 95 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 6.20D-08 2.05D-05. 14 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 9.25D-12 1.70D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.15D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.614 -30.351 319.969 -7.631 -4.278 134.789 720.725 -53.640 669.940 -26.718 -12.770 216.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5377.400S Fri Sep 1 08:41:05 2017 -18.78287 -18.72348 -14.04903 -13.98309 -9.95341 -9.94512 -9.94276 -9.94215 -9.93869 -9.92682 -9.92461 -9.91608 -9.91115 -9.91109 -9.90886 -9.90689 -9.90683 -9.90575 -9.90548 -9.90316 -9.90265 -9.90219 -9.90050 -9.90014 -9.89781 -9.87758 -0.94537 -0.90866 -0.89502 -0.82884 -0.78914 -0.77210 -0.74509 -0.72472 -0.70658 -0.68449 -0.67702 -0.67142 -0.64583 -0.63246 -0.62310 -0.60383 -0.59570 -0.57362 -0.55568 -0.54183 -0.52664 -0.51291 -0.50455 -0.48146 -0.47786 -0.47439 -0.45615 -0.43844 -0.43556 -0.42286 -0.42204 -0.41944 -0.41310 -0.40531 -0.40216 -0.39672 -0.39341 -0.38620 -0.37730 -0.37182 -0.36784 -0.36280 -0.36159 -0.35490 -0.35235 -0.34082 -0.33333 -0.33161 -0.32912 -0.32563 -0.31094 -0.30908 -0.30544 -0.29968 -0.29561 -0.29498 -0.28272 -0.26632 -0.25964 -0.25307 -0.23156 -0.22335 -0.22118 -0.19502 -0.18495 -0.17590 -0.16728 -0.07099 -0.03761 -0.03023 -0.01470 0.01034 0.01512 0.06027 0.06496 0.07106 0.07882 0.08560 0.08875 0.09347 0.09719 0.10341 0.11036 0.11286 0.11385 0.12203 0.12318 0.12706 0.12960 0.13485 0.13720 0.14229 0.14853 0.14885 0.15646 0.15803 0.16165 0.17146 0.17519 0.17811 0.18090 0.19210 0.19563 0.20096 0.20348 0.20394 0.21073 0.21295 0.21528 0.21850 0.22601 0.23149 0.23385 0.23618 0.24232 0.24638 0.25056 0.25741 0.26572 0.26836 0.26901 0.28188 0.28946 0.29222 0.29504 0.29990 0.30352 0.30838 0.31045 0.31626 0.32127 0.32693 0.33201 0.33662 0.34327 0.34867 0.35253 0.35659 0.35888 0.36220 0.36674 0.37284 0.37480 0.37559 0.37642 0.38440 0.38793 0.39203 0.39529 0.40123 0.40433 0.40838 0.40936 0.41614 0.41947 0.42581 0.43318 0.43607 0.43890 0.44189 0.45332 0.45850 0.46144 0.47316 0.47835 0.48006 0.48817 0.49077 0.49722 0.50686 0.51216 0.53184 0.53457 0.54621 0.57405 0.57534 0.58673 0.59803 0.61438 0.61537 0.62800 0.63175 0.63572 0.65535 0.66353 0.66943 0.67230 0.68248 0.68885 0.69489 0.70269 0.73026 0.73776 0.75839 0.77414 0.77716 0.79689 0.81208 0.82763 0.83576 0.84010 0.84966 0.86867 0.87474 0.89179 0.91319 0.93854 0.94054 0.94737 0.95829 0.95867 0.96637 0.97616 0.98666 0.99137 1.00294 1.01164 1.01431 1.02153 1.02827 1.04156 1.05796 1.06257 1.07240 1.08033 1.08922 1.10034 1.11757 1.12694 1.13515 1.13649 1.15404 1.16259 1.16787 1.18320 1.19765 1.20529 1.21278 1.22351 1.23315 1.26266 1.28148 1.28645 1.29477 1.30589 1.31682 1.35327 1.38278 1.40870 1.44328 1.45980 1.52248 1.54731 1.55720 1.65972 1.73225 22.28309 22.45290 22.47537 22.48758 22.53504 22.57341 22.57985 22.58490 22.59066 22.61540 22.63255 22.63831 22.65752 22.66623 22.67709 22.69403 22.73386 22.75264 22.76950 22.77720 22.81327 22.83815 31.53866 31.54825 41.46660 41.54326 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 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.501602 -0.454026 -0.225115 -0.372671 0.250290 0.200554 0.032767 0.178624 0.230445 0.479060 -0.562634 -0.606316 0.283563 -0.353136 -0.330668 -0.368060 -0.720469 -0.375627 0.402471 -0.402035 -0.652070 -0.483575 -0.382348 -0.458267 -0.270190 -0.253816 0.225314 0.197910 0.259789 0.223376 0.199938 0.222940 0.223386 0.168288 0.235765 0.189054 0.251093 0.232286 0.264281 0.228901 0.237360 0.239754 0.241312 0.237350 0.220876 0.238592 0.223341 0.226155 0.361245 0.366549 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 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.140357 -0.087478 -0.225115 -0.112882 0.250290 0.200554 0.032767 0.178624 0.230445 0.479060 -0.139410 -0.382940 0.283563 0.069742 0.061005 -0.132296 -0.048036 -0.111346 0.402471 -0.173135 0.066355 -0.246225 -0.161473 -0.219675 -0.046850 -0.027661 0.00000 -1.13433160e+00 4.58963567e-01 6.07439912e-01 4.07613913e+02 -3.03510755e+01 3.19968649e+02 -7.63148846e+00 -4.27771030e+00 1.34788795e+02 -20.8575 -10.9683 -6.7239 0.0001 0.0001 0.0009 1.6286 9.3494 9.4516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.3117 -1.8263 7.5822 35.9553 65.2766 77.6266 83.9599 100.3313 105.3578 137.4718 147.2660 165.2700 170.3033 196.6194 202.1041 241.9294 242.5436 252.1521 265.9143 273.2543 289.1480 321.9050 334.8145 355.3066 365.8525 384.7983 388.5486 417.6099 423.1355 444.9891 452.3361 480.7945 518.7584 522.0997 541.3211 557.3491 565.9650 589.3967 600.9435 618.2570 628.6851 640.1062 674.2667 692.6972 706.5380 738.1969 751.0273 759.8621 778.4458 804.1335 809.7271 810.1481 816.2678 864.4830 870.8649 891.3582 898.5370 927.7001 938.4572 943.3013 944.3714 949.7136 952.5026 962.0948 963.4821 981.6319 984.5245 996.8589 1011.3064 1030.1460 1076.6694 1094.7554 1117.8046 1120.6859 1136.6767 1137.3097 1151.6626 1153.1170 1156.1781 1158.2480 1172.1723 1174.4847 1198.6246 1216.0650 1224.6831 1239.8480 1257.1277 1261.5578 1286.3837 1294.9796 1317.1373 1326.9171 1342.8537 1357.6095 1379.2393 1380.9834 1396.7878 1398.6740 1405.6692 1410.8093 1422.9362 1438.9079 1443.3735 1454.1681 1459.4195 1460.8894 1463.7155 1472.3221 1473.1790 1476.9087 1480.0475 1484.6114 1487.6779 1494.3255 1537.5937 1567.4770 1580.5617 1597.1054 1629.1486 1629.8334 2868.0669 2921.3701 2947.3976 2976.1195 2979.6944 2997.5700 3010.0052 3056.0880 3069.9058 3076.1211 3111.0642 3118.2325 3120.1068 3126.6007 3131.5670 3135.2431 3142.6849 3152.1490 3155.9765 3158.4296 3179.1841 3400.8593 3474.5104 3583.6555 1.0509 3.8023 4.9912 4.8588 3.6661 3.7612 3.8470 4.1115 3.4468 3.9873 3.5368 3.7403 2.8160 3.3606 1.3640 3.4129 3.1815 2.2338 1.6513 2.3829 3.4918 4.0074 3.3423 3.1778 4.7948 4.8348 5.3008 2.9213 2.4610 3.0362 2.6032 4.9551 5.9067 3.0419 2.2542 3.5842 2.7445 4.0174 2.9452 1.6035 3.5730 3.3569 4.8721 3.6817 4.9976 3.1181 1.3443 3.6709 4.0642 2.6061 2.1557 2.6891 1.4992 3.8639 1.8360 1.6326 1.8999 1.4986 4.5797 1.3935 1.6878 2.4146 1.7861 1.4165 2.5803 2.4351 1.3535 3.0272 2.5623 2.4532 3.3355 2.8237 1.3429 1.6837 1.4797 1.4719 1.4078 1.4307 1.5083 1.6947 1.8676 1.1887 1.3975 1.3408 2.0651 2.3797 1.6140 1.8143 1.5657 1.8558 2.1647 1.3139 1.7094 2.4320 1.5475 1.8659 5.7806 1.3056 3.3069 1.2026 3.5580 2.2859 2.1720 1.1497 2.2394 1.0876 1.0959 1.8372 1.3190 1.1011 1.1254 1.7082 1.4035 1.3817 4.5849 6.6364 6.6928 6.8299 7.0222 7.2115 1.0714 1.0697 1.0546 1.0382 1.0406 1.0862 1.1080 1.0993 1.0935 1.0954 1.0975 1.0866 1.0981 1.0868 1.0894 1.0875 1.0910 1.0969 1.0968 1.0961 1.0938 1.0655 1.0754 1.0670 0.0003 0.0000 0.0002 0.0037 0.0092 0.0134 0.0160 0.0244 0.0225 0.0444 0.0452 0.0602 0.0481 0.0765 0.0328 0.1177 0.1103 0.0837 0.0688 0.1048 0.1720 0.2447 0.2208 0.2364 0.3781 0.4218 0.4715 0.3002 0.2596 0.3542 0.3138 0.6749 0.9365 0.4885 0.3892 0.6560 0.5180 0.8223 0.6267 0.3611 0.8321 0.8104 1.3051 1.0408 1.4699 1.0011 0.4467 1.2488 1.4511 0.9929 0.8327 1.0399 0.5885 1.7013 0.8204 0.7643 0.9037 0.7599 2.3764 0.7305 0.8868 1.2831 0.9547 0.7725 1.4112 1.3825 0.7729 1.7724 1.5440 1.5338 2.2781 1.9939 0.9886 1.2459 1.1264 1.1218 1.1001 1.1209 1.1879 1.3395 1.5119 0.9661 1.1830 1.1682 1.8249 2.1553 1.5029 1.7013 1.5265 1.8336 2.2126 1.3630 1.8161 2.6410 1.7345 2.0966 6.6448 1.5048 3.8498 1.4103 4.2445 2.7885 2.6661 1.4323 2.8102 1.3676 1.3834 2.3465 1.6865 1.4151 1.4525 2.2183 1.8301 1.8178 6.3865 9.6070 9.8510 10.2644 10.9810 11.2866 5.1926 5.3788 5.3977 5.4178 5.4433 5.7503 5.9146 6.0494 6.0718 6.1071 6.2586 6.2252 6.2982 6.2594 6.2946 6.2983 6.3488 6.4216 6.4362 6.4424 6.5136 7.2608 7.6492 8.0733 0.1425 2.7839 1.6303 1.2406 0.3136 2.0323 3.4919 0.2989 3.9916 0.3595 1.0667 1.5275 5.0909 0.6838 1.6632 3.5431 3.1343 61.6966 41.0591 29.5834 4.8156 0.5253 2.0853 2.0460 5.6286 1.9412 1.2127 7.6433 1.2939 1.5281 20.8942 3.4827 5.5291 13.0164 60.1265 6.1281 15.7370 11.1501 18.8834 119.4858 29.2249 20.8955 0.9307 3.4653 2.2841 19.5942 36.5653 6.7962 10.1667 0.5214 17.5271 20.1283 85.4887 4.4134 14.0707 5.5266 4.2968 0.7284 19.8998 5.1397 11.3743 37.7911 23.1254 4.2772 16.0130 0.8841 0.2958 154.3534 26.0222 9.4820 17.7145 10.1732 6.5159 1.4917 7.5583 74.8377 29.7462 13.5855 27.3800 0.9574 5.5215 1.7274 28.2304 8.9060 0.3822 18.9940 11.1321 3.5952 12.2747 34.3492 27.7349 32.7442 25.6682 43.3267 23.3894 5.8163 3.6670 12.5844 32.9524 76.7478 11.5382 6.4248 14.7303 24.6750 4.6053 2.5481 2.2798 3.3389 27.2109 9.5017 16.3746 77.8868 8.6222 15.7975 30.9879 3.2435 8.6117 20.9195 2.8064 32.9862 55.4720 98.0930 66.7346 85.3901 25.3630 16.4968 66.5098 24.7486 21.5240 37.3057 9.9100 4.3447 15.2835 2.0088 16.1548 7.8380 11.7014 29.5328 39.2986 13.9283 20.2985 109.8248 0.8128 1.9748 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 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