Gaussian 09 GINC-KIMIK2109 CBGUSER 000005584 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:12,21,22,19,20,17,18,15,16,13,14,8,9,7,4,3,10,11,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:48NNCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s1;s2s3;;s8;s5s8;s6s9;s3;s5;s6;s10;s11;s13;s14;s15s17;s16s18;s2;s2;s3;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23590.inp" -scrdir="/scratch/" chk=000005584.chk nprocshared=8 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 000005584 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 4 5 6 7 21 22 4 7 12 23 24 25 10 13 11 14 26 27 9 10 28 29 11 30 31 15 16 32 33 34 17 35 18 36 19 37 20 38 19 39 20 40 41 42 43 44 45 46 47 48 1.4718 1.4222 1.4189 1.4589 1.4636 1.4637 1.539 1.5407 1.5329 1.0875 1.0992 1.0975 1.4162 1.4209 1.4048 1.4121 1.0915 1.0979 1.5199 1.5141 1.0982 1.0988 1.5014 1.0926 1.0978 1.4174 1.4064 1.0956 1.0945 1.0954 1.3971 1.0875 1.3961 1.0885 1.3895 1.089 1.3919 1.0874 1.3814 1.086 1.3879 1.086 1.0854 1.0858 1.0938 1.0963 1.0971 1.0957 1.0958 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 5 7 7 21 4 4 4 7 7 12 1 1 1 3 3 24 1 1 10 1 1 11 2 2 2 3 3 26 9 9 9 10 10 28 8 8 8 11 11 30 5 5 8 6 6 9 3 3 3 32 32 33 5 5 17 6 6 18 10 10 19 11 11 20 13 13 19 14 14 20 15 15 17 16 16 18 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 6 21 22 22 7 12 23 12 23 23 3 24 25 24 25 25 10 13 13 11 14 14 3 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 15 15 9 16 16 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 17 41 41 18 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.6274 113.8191 128.1627 110.5825 110.5863 110.3239 113.5867 111.2388 108.3769 109.8593 108.6729 104.6792 111.8839 111.4983 110.8379 105.4096 111.8209 105.0679 124.2495 119.3083 116.4027 121.6897 120.6402 117.6684 112.0401 109.3685 109.7531 110.3381 108.3796 106.8193 116.2569 110.7464 106.3396 108.2609 108.0363 106.7608 109.8538 112.3852 108.3195 111.1837 109.3714 105.5715 125.944 119.6944 114.3613 120.2605 120.3493 119.3883 110.4125 112.223 111.0949 107.0658 107.7187 108.1308 123.0061 121.8225 115.0385 121.6778 120.5904 117.7136 122.0159 119.8896 118.0923 120.8037 120.3778 118.8185 119.7336 120.008 120.2438 119.8778 119.9827 120.139 119.1275 120.3539 120.5182 119.6229 120.1492 120.2278 112.2373 112.56 110.2685 109.3093 104.5983 107.4636 110.583 110.6184 112.1674 106.5078 108.3732 108.3897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 21 21 21 22 22 22 7 7 7 22 22 22 7 7 7 21 21 21 7 7 7 12 12 12 23 23 23 4 4 4 12 12 12 23 23 23 4 4 4 7 7 7 23 23 23 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 10 10 10 28 28 28 29 29 29 9 9 28 28 29 29 8 8 30 30 31 31 5 5 8 8 6 6 9 9 5 5 35 35 6 6 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 3 24 25 3 24 25 10 13 10 13 11 14 11 14 3 26 27 3 26 27 43 44 45 43 44 45 46 47 48 46 47 48 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 32 33 34 32 33 34 32 33 34 8 15 8 15 17 35 17 35 9 16 9 16 18 36 18 36 11 30 31 11 30 31 11 30 31 5 15 5 15 5 15 6 16 6 16 6 16 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 42 -57.4684 -175.2415 68.0871 129.1172 11.3441 -105.3274 160.1142 -22.2598 -27.5542 150.0718 -136.6325 42.8811 50.7927 -129.6937 -61.0579 61.6101 178.4902 176.4375 -60.8944 55.9856 73.5559 -50.2716 -170.2605 -163.7864 72.3861 -47.6028 -58.9874 -176.7356 62.1154 178.3571 60.6089 -60.54 -57.0758 64.2813 177.9112 178.3563 -60.2867 53.3433 63.7995 -174.8435 -61.2135 175.1577 53.0415 -63.5956 -59.5341 178.3497 61.7126 54.4489 -67.6673 175.6956 -52.9133 -172.2737 66.534 -179.5556 61.0839 -60.1084 63.9243 -55.4361 -176.6284 -3.608 176.1789 178.7031 -1.5099 -177.2759 -1.6763 0.5333 176.133 -0.1013 179.3975 -179.6288 -0.13 -179.5086 2.081 0.0241 -178.3863 75.4497 -48.8986 -165.1419 -48.6392 -172.9875 70.7692 -164.2592 71.3924 -44.8509 -25.6946 154.5085 99.6646 -80.1322 -145.0704 35.1327 -67.362 113.1344 57.68 -121.8236 173.8751 -5.6285 1.5709 -178.9741 -178.6184 0.8366 0.1207 -179.9291 179.6238 -0.4259 0.4804 179.0908 -175.3934 3.2171 0.0947 -179.6257 178.549 -1.1714 -0.5293 179.6743 -179.9937 0.2099 0.0001 179.874 -179.9509 -0.077 -0.4881 179.3079 -179.0953 0.7008 -0.1062 -179.98 179.6138 -0.2601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15553 LenP2D= 49236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.11D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00268 0.00282 0.00379 0.00751 0.00847 0.00896 0.01044 0.01231 0.01363 0.01426 0.01582 0.01639 0.01819 0.01924 0.01992 0.02031 0.02037 0.02059 0.02099 0.02189 0.02193 0.02206 0.02220 0.02225 0.02285 0.02405 0.02562 0.02608 0.03605 0.03756 0.04101 0.04524 0.04739 0.05126 0.05299 0.05453 0.05511 0.05535 0.05555 0.05627 0.06622 0.07061 0.07077 0.07438 0.07509 0.08920 0.09042 0.09549 0.09672 0.09939 0.11900 0.12839 0.13087 0.14860 0.15597 0.15929 0.15990 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16003 0.16008 0.16022 0.16027 0.16038 0.16119 0.16216 0.16309 0.17409 0.17803 0.18739 0.20641 0.21956 0.21980 0.22431 0.22564 0.22614 0.23400 0.23794 0.24175 0.24627 0.25892 0.28179 0.29101 0.29443 0.29893 0.30233 0.31364 0.31721 0.33659 0.33808 0.33842 0.33912 0.33929 0.33954 0.34006 0.34058 0.34110 0.34134 0.34165 0.34186 0.34282 0.34327 0.34384 0.34512 0.34785 0.34917 0.35007 0.35087 0.35131 0.35278 0.35285 0.35320 0.35385 0.35533 0.36122 0.36537 0.36584 0.38961 0.39054 0.40243 0.40787 0.41012 0.41168 0.42284 0.43498 0.44518 0.45174 0.45659 0.46203 0.47052 0.47576 0.49732 RFO step: Lambda=-2.36754056D-07. 1 2 3 0.00161004 0.00000107 0.00000000 0.00000066 0.00000017 0.00000017 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 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 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 2.81458 2.71414 2.72396 2.80417 2.79154 2.79253 2.93511 2.92753 2.91739 2.08999 2.08722 2.09982 2.71634 2.70391 2.68934 2.68532 2.11745 2.09515 2.92525 2.89166 2.09622 2.09266 2.85483 2.09394 2.08891 2.68253 2.67386 2.09113 2.08568 2.09396 2.65788 2.06499 2.66578 2.07017 2.66158 2.07477 2.66997 2.07322 2.66677 2.07102 2.67127 2.07089 2.06902 2.06996 2.08421 2.11914 2.08768 2.08732 2.08845 2.11739 2.07322 2.02593 2.14532 1.97022 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1.88152 -1.13045 3.07255 1.04891 2.29881 0.21864 -1.80501 2.77806 -0.35338 -0.67187 2.47987 -2.35536 0.73564 1.08683 -2.10536 -1.28872 0.86763 2.90753 2.77943 -1.34741 0.69250 1.01558 -1.09397 3.08650 -3.04515 1.12849 -0.97423 -0.99976 -3.06836 1.11076 3.05450 0.98591 -1.11815 -1.23465 0.83176 2.84533 2.90566 -1.31112 0.70244 0.83869 2.90510 -1.36453 2.97716 0.80009 -1.22503 -1.16906 2.93705 0.91193 0.91139 -1.26569 2.99238 -1.16204 3.01947 0.93988 2.98730 0.88562 -1.19397 0.90217 -1.19951 3.00409 -0.03159 3.12913 3.09987 -0.02260 -3.13185 -0.01674 0.01921 3.13432 -0.07746 3.10386 3.11459 0.01273 -3.09140 0.07534 0.00031 -3.11613 1.25234 -0.87236 -2.91960 -0.90460 -3.02930 1.20665 -2.90898 1.24951 -0.79773 -0.34081 2.78216 1.80127 -1.35894 -2.47730 0.64567 -1.18160 1.91919 0.92856 -2.25384 2.99926 -0.18315 0.00978 3.13683 -3.11475 0.01230 -0.01839 3.14159 -3.11921 0.04077 -0.00169 3.13260 -3.11719 0.01709 -0.00816 -3.13448 3.10824 -0.01808 0.00786 3.13756 -3.11899 0.01071 0.01064 -3.13002 3.13363 -0.00703 -0.01190 -3.14154 3.13709 0.00745 0.00277 -3.13976 3.12899 -0.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000019 0.005854 0.001610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.611370e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 22 22 22 4 5 6 7 21 22 4 7 12 23 24 25 10 13 11 14 26 27 9 10 28 29 11 30 31 15 16 32 33 34 17 35 18 36 19 37 20 38 19 39 20 40 41 42 43 44 45 46 47 48 1.4894 1.4363 1.4415 1.4839 1.4772 1.4777 1.5532 1.5492 1.5438 1.106 1.1045 1.1112 1.4374 1.4308 1.4231 1.421 1.1205 1.1087 1.548 1.5302 1.1093 1.1074 1.5107 1.1081 1.1054 1.4195 1.4149 1.1066 1.1037 1.1081 1.4065 1.0927 1.4107 1.0955 1.4084 1.0979 1.4129 1.0971 1.4112 1.0959 1.4136 1.0959 1.0949 1.0954 1.1029 1.1214 1.1048 1.1046 1.1052 1.1205 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 4 4 5 7 7 21 4 4 4 7 7 12 1 1 1 3 3 24 1 1 10 1 1 11 2 2 2 3 3 26 9 9 9 10 10 28 8 8 8 11 11 30 5 5 8 6 6 9 3 3 3 32 32 33 5 5 17 6 6 18 10 10 19 11 11 20 13 13 19 14 14 20 15 15 17 16 16 18 2 2 2 43 43 44 2 2 2 46 46 47 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 6 21 22 22 7 12 23 12 23 23 3 24 25 24 25 25 10 13 13 11 14 14 3 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 8 15 15 9 16 16 32 33 34 33 34 34 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 17 41 41 18 42 42 43 44 45 44 45 45 46 47 48 47 48 48 118.7867 116.0775 122.9177 112.885 112.2182 111.4163 110.057 110.3953 108.1568 110.9183 108.8525 108.3871 113.5728 106.8155 112.1165 108.1948 109.5594 106.2049 124.4017 117.8436 117.7522 120.842 119.6814 119.4139 113.3418 111.3361 107.6002 109.1732 108.1905 106.9412 116.2767 107.9437 109.0251 109.6063 107.4213 106.1108 110.5557 109.1014 109.0634 110.516 109.9108 107.6299 126.2515 118.3797 115.3607 119.1805 119.0814 121.6962 111.6944 109.5107 111.0291 108.6415 107.8604 107.9976 122.4373 119.5527 117.9934 120.81 119.5175 119.657 123.2877 117.5862 119.121 121.4604 118.6835 119.8478 119.8839 119.4453 120.6695 119.9582 119.7205 120.3154 118.2447 120.6381 121.1135 119.2682 120.3328 120.3989 110.6448 112.8836 109.5362 107.7729 107.7577 108.0793 109.762 109.6268 113.4278 108.0395 108.0174 107.8089 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 5 5 5 6 6 6 4 4 6 6 4 4 5 5 21 21 21 22 22 22 7 7 7 22 22 22 7 7 7 21 21 21 7 7 7 12 12 12 23 23 23 4 4 4 12 12 12 23 23 23 4 4 4 7 7 7 23 23 23 1 1 13 13 1 1 10 10 1 1 14 14 1 1 11 11 10 10 10 28 28 28 29 29 29 9 9 28 28 29 29 8 8 30 30 31 31 5 5 8 8 6 6 9 9 5 5 35 35 6 6 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 21 21 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 3 24 25 3 24 25 10 13 10 13 11 14 11 14 3 26 27 3 26 27 43 44 45 43 44 45 46 47 48 46 47 48 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 32 33 34 32 33 34 32 33 34 8 15 8 15 17 35 17 35 9 16 9 16 18 36 18 36 11 30 31 11 30 31 11 30 31 5 15 5 15 5 15 6 16 6 16 6 16 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 -64.7738 176.0329 60.0877 131.6404 12.4471 -103.4981 159.1984 -20.2099 -38.4008 142.191 -134.9336 42.169 62.2253 -120.672 -73.7639 49.7803 166.659 159.3273 -77.1285 39.7503 58.2665 -62.6029 176.9205 -174.4006 64.7301 -55.7466 -57.3048 -175.8252 63.6171 175.0015 56.4812 -64.0766 -70.7281 47.6738 163.0479 166.5029 -75.0952 40.2789 48.0719 166.4739 -78.152 170.5179 45.7961 -70.2433 -67.0213 168.257 52.2175 52.1451 -72.5766 171.3839 -66.519 173.0877 53.9172 171.2168 50.8235 -68.3469 51.7711 -68.6222 172.2073 -1.7986 179.288 177.6102 -1.3032 -179.4466 -0.9553 1.1051 179.5964 -4.4835 177.8298 178.4061 0.7194 -177.1141 4.322 0.0303 -178.5337 71.8418 -49.892 -167.2007 -51.748 -173.4817 69.2095 -166.5952 71.6711 -45.6377 -19.6452 159.2968 103.0794 -77.9786 -142.0538 36.8883 -67.6688 109.9551 53.2274 -129.1487 171.8786 -10.4975 0.5671 179.7326 -178.4632 0.7023 -1.0535 179.9987 -178.6797 2.3725 -0.096 179.4947 -178.6096 0.981 -0.4728 -179.5961 178.0891 -1.0342 0.4485 179.7659 -178.7048 0.6126 0.6168 -179.3427 179.5526 -0.407 -0.6841 -179.9981 179.7304 0.4164 0.1537 -179.8868 179.2717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:12,21,22,19,20,17,18,15,16,13,14,8,9,7,4,3,10,11,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:48NNCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s1;s2s3;;s8;s5s8;s6s9;s3;s5;s6;s10;s11;s13;s14;s15s17;s16s18;s2;s2;s3;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.330611 0.000000 2.494664 2.487760 0.000000 1.471824 3.863962 1.539002 0.000000 1.422202 4.562423 3.001429 2.475938 0.000000 1.418930 5.186651 3.594451 2.422074 2.555359 0.000000 3.012423 1.458879 1.540687 2.576779 3.546675 3.773176 0.000000 3.106699 5.699363 4.995558 4.521328 2.610632 3.099823 4.775573 0.000000 2.908147 5.092285 4.600679 4.157721 3.076169 2.520594 4.062284 1.519852 0.000000 2.509062 5.217672 4.186145 3.789717 1.416206 3.143956 4.350103 1.514079 2.576520 0.000000 2.465945 5.529001 4.497114 3.626464 3.194452 1.404756 4.233299 2.472705 1.501437 3.187851 0.000000 3.846155 2.955765 1.532919 2.535274 4.419868 4.827047 2.515588 6.523301 6.068967 5.673719 5.833657 0.000000 2.453556 4.799094 3.088074 2.843665 1.420881 3.760677 4.035782 3.855676 4.465609 2.411255 4.584650 4.224387 0.000000 2.459600 6.133957 4.298818 2.891509 3.683252 1.412081 4.676465 4.385074 3.798088 4.408575 2.410295 5.218541 4.655768 0.000000 3.782276 5.980587 5.122051 4.908997 2.450181 4.528047 5.363251 2.464119 3.792273 1.417393 4.554999 6.528860 2.750687 5.727874 0.000000 3.747703 6.680037 5.723636 4.764358 4.550665 2.438811 5.384484 3.500528 2.510929 4.455702 1.406407 6.947640 5.922576 2.771324 5.751957 0.000000 3.754591 5.611588 4.277180 4.230952 2.476596 4.977543 5.105761 4.318750 5.253929 2.813370 5.616694 5.323718 1.397111 5.923009 2.389057 6.942621 0.000000 3.745711 7.186389 5.568883 4.234653 4.904484 2.452254 5.738871 5.035031 4.299200 5.393967 2.798090 6.440131 5.974851 1.396087 6.714325 2.402737 7.188041 0.000000 4.275721 6.160654 5.169480 5.096104 2.856261 5.290447 5.691113 3.776248 4.984319 2.455193 5.606564 6.390146 2.403035 6.378268 1.389504 6.871456 1.381398 7.508978 0.000000 4.247761 7.426176 6.178023 5.011957 5.257465 2.829006 6.041860 4.676511 3.798044 5.414375 2.433131 7.211955 6.513083 2.409504 6.725575 1.391857 7.632106 1.387881 7.724645 0.000000 4.564818 1.463634 2.921232 4.302342 4.333853 5.647477 2.402474 5.543593 5.313741 4.835408 5.980933 3.544188 4.295739 6.740723 5.271253 7.264013 4.778741 7.897091 5.252646 8.126194 0.000000 5.237029 1.463707 3.786063 4.979292 5.516221 5.829414 2.402590 6.066562 5.256981 5.912623 5.855620 4.271358 5.979075 6.815990 6.695214 6.841972 6.740060 7.677686 7.075649 7.689098 2.402674 0.000000 2.755499 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3.684663 3.207087 1.423135 4.408920 2.514098 1.510710 3.204445 0.000000 3.875340 3.103046 1.543819 2.543043 4.456475 4.965981 2.547774 6.618876 6.194601 5.734855 5.998928 0.000000 2.455576 5.243785 3.254258 2.857866 1.430849 3.718041 4.430562 3.911518 4.513109 2.455394 4.596690 4.187103 0.000000 2.474999 6.182719 4.391722 2.950368 3.613260 1.421009 4.719955 4.423939 3.834294 4.365800 2.455796 5.356396 4.533862 0.000000 3.804158 6.453895 5.269298 4.948295 2.453770 4.504786 5.858062 2.493459 3.856833 1.419532 4.576269 6.543294 2.778621 5.651863 0.000000 3.773738 6.739486 5.829633 4.826209 4.546955 2.446401 5.526898 3.545164 2.555494 4.457537 1.414948 7.147562 5.907182 2.808795 5.753367 0.000000 3.767492 6.165859 4.450286 4.251685 2.486850 4.937888 5.579698 4.378795 5.325238 2.855956 5.637384 5.271103 1.406488 5.791726 2.420001 6.930395 0.000000 3.772434 7.216947 5.671198 4.299909 4.849999 2.462257 5.773616 5.084212 4.352936 5.359238 2.842606 6.618914 5.867150 1.410668 6.646221 2.438711 7.064375 0.000000 4.310692 6.736463 5.352365 5.144884 2.877126 5.270979 6.225031 3.829329 5.070198 2.488662 5.640891 6.382848 2.438758 6.279973 1.408446 6.875221 1.411196 7.414986 0.000000 4.284947 7.469138 6.294752 5.087174 5.235399 2.844414 6.128886 4.730071 3.857671 5.402109 2.466797 7.426297 6.457425 2.445350 6.694482 1.412887 7.567141 1.413573 7.680493 0.000000 4.615529 1.477217 3.151731 4.442755 4.683939 5.589610 2.467598 5.448831 4.997637 5.076144 5.748810 3.963637 4.987112 6.719776 5.699787 6.983143 5.631606 7.793804 5.978528 7.915238 0.000000 5.490837 1.477742 3.820053 4.994035 6.131349 6.084049 2.458467 6.791801 5.824194 6.707557 6.209931 4.248371 6.631476 6.917392 7.645634 7.142742 7.583125 7.755019 8.066542 7.862544 2.441324 0.000000 2.695951 2.724723 1.105974 2.169374 2.757263 4.045824 2.174954 4.773909 4.627402 3.815580 4.833713 2.164190 2.634093 4.939468 4.526924 6.181044 3.622694 6.264460 4.484671 6.801762 2.795720 4.169190 0.000000 2.095254 4.106628 2.168799 1.104509 3.407423 2.467168 2.657856 5.099485 4.402133 4.623503 3.635416 2.889353 3.918528 2.553928 5.844460 4.540040 5.322283 3.739747 6.164470 4.595421 4.938416 4.960485 3.062581 0.000000 2.167772 4.705746 2.191508 1.111175 2.847570 3.133193 3.487602 5.234094 5.052465 4.275095 4.471153 2.635498 2.713837 3.278244 5.193876 5.550469 4.045259 4.655800 5.138587 5.640778 5.239120 5.894513 2.626986 1.771910 0.000000 2.705059 2.160422 2.189907 2.664094 3.502462 3.243056 1.120505 4.221308 3.266158 4.129679 3.463848 3.504440 4.340620 4.250563 5.304141 4.585660 5.476505 5.200590 5.905387 5.347773 2.681138 2.886000 2.593418 2.763839 3.746835 0.000000 3.657762 2.103839 2.168313 2.845033 4.696357 4.156436 1.108708 5.888230 4.893147 5.638155 4.704998 2.704281 5.227560 4.685314 6.795904 5.623574 6.469342 5.602722 7.183595 6.026575 3.390762 2.533734 3.075614 2.525237 3.731602 1.791301 0.000000 3.702952 6.959090 5.940138 5.191009 3.249567 3.366690 6.050599 1.109272 2.164428 2.170520 2.668958 7.416642 4.462199 4.430631 2.912259 3.348950 4.864058 4.877517 4.236248 4.426485 6.538789 7.784536 5.672738 5.620646 5.727752 5.121707 6.705551 0.000000 4.083771 6.198314 5.722853 5.439064 3.427150 4.184688 5.636215 1.107390 2.177189 2.140679 3.453783 7.237138 4.533667 5.506510 2.587179 4.383719 4.756915 6.132292 3.961820 5.663346 5.472623 6.985730 5.255771 6.000842 6.116077 4.709429 6.466702 1.771594 0.000000 2.747443 4.149464 3.919401 3.768947 3.022332 2.792890 3.395029 2.178681 1.108066 2.797442 2.164117 5.445107 4.317562 4.153448 4.011993 3.329669 5.185388 4.859949 5.073866 4.535661 3.915945 4.764494 3.864484 4.040589 4.747836 2.324179 4.057361 3.078745 2.581267 0.000000 3.981850 5.826242 5.622525 5.206684 4.188641 3.441317 5.070002 2.176217 1.105406 3.529832 2.154435 7.140038 5.586600 4.607876 4.614070 2.643674 6.317205 4.852763 5.918304 4.052864 5.564791 6.217080 5.602698 5.321810 6.116249 3.958570 5.565148 2.547250 2.410596 1.786526 0.000000 4.155013 4.047624 2.207013 2.864363 4.509603 5.343592 3.517394 6.925936 6.719225 5.846149 6.495483 1.106580 3.906931 5.655815 6.490069 7.676154 4.858669 6.984101 6.110182 7.899460 4.677397 5.282271 2.474095 3.398204 2.527117 4.367575 3.766786 7.663247 7.564396 6.060727 7.733273 0.000000 4.704082 2.699046 2.177079 3.497063 5.177769 5.815584 2.711685 7.179283 6.725469 6.336681 6.709567 1.103697 4.893216 6.319961 7.064287 7.880664 5.832912 7.549983 6.880155 8.260475 3.569357 3.759702 2.549751 3.823732 3.703584 3.786224 2.904629 8.067773 7.670095 5.852362 7.602216 1.795397 0.000000 4.207285 3.610970 2.199757 2.753084 5.056244 5.049355 2.877858 7.137614 6.545423 6.375508 6.129555 1.108077 4.927966 5.181796 7.313743 7.123604 6.119519 6.328953 7.239424 7.220907 4.722992 4.478157 3.093158 2.674258 2.816671 3.814724 2.588406 7.860528 7.844983 5.856348 7.452604 1.790108 1.789337 0.000000 2.659946 5.144667 2.871496 2.475389 2.187187 3.960236 4.284861 4.820604 5.194756 3.450404 5.065103 3.462483 1.092746 4.524870 3.871015 6.331783 2.148275 5.918356 3.415581 6.705004 5.135835 6.551026 2.444652 3.519659 1.992431 4.438502 4.945668 5.361643 5.511771 4.911473 6.294111 3.005413 4.261983 4.151136 0.000000 2.692444 6.319798 4.238175 2.713404 3.783399 2.180205 4.849987 5.148168 4.708540 4.788857 3.447061 4.940354 4.378991 1.095487 5.968524 3.903976 5.661204 2.172417 6.363751 3.435827 6.944216 7.156158 4.835770 2.326131 2.690464 4.620446 4.763492 5.202136 6.232986 4.897835 5.574718 5.088375 5.983039 4.691779 4.131066 0.000000 4.692794 7.163626 6.221885 5.927498 3.438880 5.202781 6.650711 2.615681 4.108522 2.159619 5.006716 7.547249 3.876434 6.378578 1.097919 6.049408 3.415363 7.229825 2.166619 7.090410 6.290692 8.258374 5.478751 6.765894 6.241686 5.993627 7.598457 2.864871 2.326704 4.386137 4.639654 7.544610 8.017834 8.317710 4.968891 6.810437 0.000000 4.654036 7.238795 6.628221 5.764298 5.281862 3.435290 6.162205 3.753499 2.754652 4.943321 2.166992 8.002064 6.688571 3.905865 6.148331 1.097099 7.611051 3.434429 7.387179 2.177800 7.371424 7.510877 6.913851 5.509720 6.548894 5.137327 6.292972 3.493514 4.373210 3.592867 2.382298 8.581793 8.656690 8.017659 7.210598 5.001057 6.264864 0.000000 4.622265 6.689481 4.933604 4.845562 3.468846 5.845108 6.197154 5.474530 6.394792 3.951694 6.652736 5.469720 2.166748 6.576159 3.423393 7.940097 1.095939 7.884335 2.184109 8.496895 6.181364 8.149398 4.094744 5.924123 4.446268 6.254669 7.056506 5.939950 5.825107 6.201572 7.398014 4.863613 5.979810 6.345389 2.458224 6.298176 4.334367 8.661048 0.000000 4.646690 8.020913 6.378069 4.964173 5.733186 3.451134 6.556423 6.136978 5.448627 6.331409 3.938426 7.146367 6.615117 2.173418 7.573238 3.436285 7.815361 1.095869 8.252612 2.182420 8.700879 8.531547 7.043405 4.308348 5.153926 6.095435 6.266316 5.873722 7.196615 5.935671 5.930897 7.452202 8.116018 6.728330 6.545578 2.496081 8.184738 4.346364 8.557292 0.000000 5.405532 7.608271 6.338659 6.206930 3.971905 6.343721 7.212293 4.672558 6.006293 3.474050 6.654706 7.290286 3.438353 7.335727 2.180416 7.850411 2.187931 8.441450 1.094880 8.675496 6.734859 8.938122 5.410992 7.241231 6.147621 6.914957 8.199634 4.999491 4.629803 6.028193 6.774627 6.948987 7.721241 8.191024 4.325405 7.404945 2.500799 8.302019 2.535996 9.264561 0.000000 5.380220 8.416163 7.343490 6.147287 6.309932 3.939773 7.102253 5.611510 4.735771 6.398417 3.456468 8.438994 7.533593 3.440486 7.652145 2.181579 8.616434 2.182903 8.678356 1.095376 8.889125 8.697233 7.879357 5.588721 6.680591 6.312756 6.924945 5.202286 6.477012 5.456036 4.739160 8.931543 9.263093 8.169178 7.782246 4.343443 7.968363 2.512116 9.548383 2.521036 9.646499 0.000000 4.243220 2.132477 2.825687 4.091164 4.057505 5.411875 2.723759 5.164118 4.996915 4.511706 5.728397 3.648075 4.124963 6.551151 4.975402 7.063629 4.647372 7.740114 5.065513 7.969415 1.102917 3.401641 2.124725 4.801230 4.730346 2.977505 3.767253 6.239009 5.221166 4.006591 5.711014 4.136254 3.367785 4.579481 4.289561 6.679609 5.650019 7.536039 5.129376 8.637992 5.791175 8.998367 0.000000 4.515398 2.174408 3.659504 4.675872 4.549189 5.300796 2.799704 4.758947 4.248310 4.663170 5.192570 4.748770 5.122867 6.541423 5.334749 6.370652 5.745195 7.501749 5.856644 7.433306 1.121402 2.786229 3.315941 5.126919 5.584384 2.542878 3.718291 5.853400 4.666511 3.170405 4.670890 5.478758 4.520361 5.437211 5.467459 6.935570 5.780095 6.625403 6.447461 8.478088 6.618282 8.365004 1.796950 0.000000 5.709572 2.119933 4.094464 5.476115 5.708532 6.692960 3.416134 6.397704 5.987183 6.034554 6.812307 4.650512 5.899013 7.815775 6.518159 8.020601 6.402864 8.879069 6.713502 8.976262 1.104755 2.656748 3.707514 5.958333 6.215252 3.720604 4.208621 7.501265 6.299315 4.903450 6.466720 5.326687 4.030868 5.415649 6.024799 8.020923 7.040611 8.351078 6.853486 9.778843 7.361479 9.930377 1.783296 1.801930 0.000000 5.758462 2.123103 3.991874 5.057264 6.590629 6.251797 2.691523 7.417799 6.351120 7.316709 6.494971 4.151092 7.068977 6.879815 8.344989 7.320158 8.133521 7.653645 8.738646 7.861561 3.396327 1.104565 4.581556 4.820188 5.900902 3.277382 2.297170 8.347671 7.735108 5.358329 6.768448 5.235029 3.697019 4.112432 6.847925 7.037368 9.023908 7.758019 8.663204 8.320671 9.658031 8.650584 4.233340 3.807080 3.650499 0.000000 6.426993 2.121846 4.618024 5.923423 6.927269 7.106314 3.410503 7.560385 6.686833 7.439828 7.203440 4.886333 7.318672 7.984554 8.249132 8.162433 8.144274 8.847641 8.596902 8.934353 2.664209 1.105162 4.809618 5.975379 6.765111 3.871891 3.566915 8.595701 7.635144 5.599022 7.033598 5.850504 4.191451 5.202029 7.247068 8.201621 8.818548 8.478428 8.640298 9.632392 9.388440 9.766058 3.655774 3.111942 2.399226 1.788155 0.000000 5.495772 2.180787 4.310422 5.262219 6.159472 5.880429 2.803734 6.382681 5.286256 6.548378 5.757588 5.019924 6.874382 6.778370 7.546929 6.575360 7.830380 7.473502 8.152631 7.387101 2.788650 1.120474 4.640170 5.165074 6.270616 2.791419 2.891354 7.342814 6.517459 4.265642 5.507211 6.058607 4.692438 5.216571 6.936080 7.182558 8.050199 6.807387 8.515589 8.303868 9.035910 8.156496 3.816300 2.667991 3.098207 1.800317 1.798416 0.000000 0.2996434 0.2402902 0.1821706 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= 266 267 267 267 267 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15439 LenP2D= 48580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 266 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -885.550638763775 -885.676673886495 -0.126035122719 -885.901823456224 -0.225149569730 -885.410261584154 0.491561872071 -885.910646312636 -0.500384728482 -885.967973752037 -0.057327439401 -885.968294587841 -0.000320835803 -885.968363316262 -0.000068728421 -885.968364993735 -0.000001677473 -885.968260514183 0.000104479552 -885.968261227998 -0.000000713815 -885.968261027334 0.000000200664 -885.968261605084 -0.000000577751 -885.968261611930 -0.000000006845 -885.968261613526 -0.000000001596 -885.968261613687 -0.000000000161 -885.968261613674 0.000000000013 -885.968261614 17 8.824094708536e+02 -5.758590195890e+03 2.139584034023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 2818572288 MDV= 2129065127 LenX= 2129065127 LenY= 2128990702 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.51708118e-02 6.32155558e-02 2.63184923e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003778304 0.009923134 -0.003975983 0.009918968 0.005581825 -0.000561505 0.010610899 0.005878471 -0.003731371 0.010024615 0.007851159 0.001787714 -0.005957385 -0.001128584 -0.003253694 -0.007167524 -0.009049343 0.001176343 -0.005166002 0.002182602 -0.015312986 0.009024946 -0.004168436 0.004342910 -0.012891914 0.002918171 -0.000026071 -0.002351829 -0.010512257 0.013188486 -0.000741431 0.004208247 0.017898300 -0.002993789 0.000398450 -0.006242917 0.003326838 0.002691891 -0.012302985 0.004361845 0.000771743 -0.012024406 -0.003709197 0.006265811 0.001222065 0.002205687 -0.003176820 0.002450305 0.003511583 0.009099305 -0.011517214 0.001256631 0.003947159 -0.011191165 0.004332322 -0.019095479 0.009352713 -0.016052860 0.003035770 0.007361383 0.015735927 0.003054892 0.000002752 0.004560042 0.009381576 -0.003001238 0.002872945 -0.010388790 0.004014063 -0.008722374 -0.001203142 0.003576699 0.005870168 -0.002329869 -0.008130098 -0.010802828 -0.012623614 0.008369590 -0.002151333 0.007248062 0.000325093 -0.007835244 0.000274146 0.001361541 0.002280453 -0.007065944 0.002759212 0.010293469 0.001426290 -0.001876328 -0.003821995 0.000865782 0.004122513 -0.000286984 -0.002377249 -0.008341061 0.003247483 0.001507480 0.005234271 -0.002567091 0.007590585 -0.000453197 -0.002036667 0.006286985 -0.002147225 0.003988254 -0.000738124 -0.004140825 -0.003576583 -0.000186277 0.005641493 0.001018220 -0.001231717 0.006689554 0.004417957 -0.000165736 -0.005122576 -0.003072730 0.002190509 -0.005490397 0.003061093 -0.006295338 0.001358704 -0.006451117 0.001938386 0.001616473 -0.001902860 -0.002735856 -0.006481601 -0.006932211 -0.011666888 0.004848252 0.003409207 0.003291062 0.004682294 -0.004678748 0.004313771 -0.001460296 0.005886166 -0.000475231 0.001646080 -0.007123327 -0.007508569 0.011756336 0.019095479 0.006521071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.986246013684 -885.986383009139 -0.000136995455 -885.986380829995 0.000002179144 -885.986383921147 -0.000003091152 -885.986455371894 -0.000071450747 -885.986455958663 -0.000000586769 -885.986455762612 0.000000196052 -885.986456054189 -0.000000291578 -885.986456066187 -0.000000011998 -885.986456066698 -0.000000000511 -885.986456066839 -0.000000000141 -885.986456066849 -0.000000000010 -885.986456067 12 8.812233150398e+02 -5.690005892422e+03 2.106055052854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680234. IVT= 244406 IEndB= 244406 NGot= 2818572288 MDV= 2129065127 LenX= 2129065127 LenY= 2128990702 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.017474 -13.984031 -9.942202 -9.938836 -9.926749 -9.910022 -9.908111 -9.906665 -9.905716 -9.903316 -9.902891 -9.901295 -9.901077 -9.900300 -9.898552 -9.897268 -9.897260 -9.896282 -9.893838 -9.893445 -9.891133 -9.874909 -0.865108 -0.829184 -0.774124 -0.763871 -0.722750 -0.715383 -0.680325 -0.679742 -0.652982 -0.639483 -0.629911 -0.618196 -0.603286 -0.582686 -0.548846 -0.540778 -0.528341 -0.524199 -0.508422 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22.598206 22.601876 22.629552 22.640983 22.664193 22.677360 22.688380 22.701059 22.706826 22.716859 22.724691 22.795017 22.800029 31.541839 31.601925 22.046800 22.050034 15.956377 15.955207 15.957674 15.957836 15.953839 15.955366 15.957721 15.957622 15.955649 15.954089 15.954848 15.956018 15.956824 15.955959 15.957730 15.955462 15.954402 15.954127 15.955621 15.956675 1.769016 1.743837 1.504797 1.501352 1.437861 1.440879 1.610367 1.613523 1.644563 1.548193 1.417605 1.445397 1.520890 1.525305 1.426853 1.519142 1.437285 1.343934 1.509156 1.326214 1.281685 1.102656 1.176960 1.172209 1.270844 1.219092 1.061191 1.176223 1.206110 1.239896 1.288039 1.216609 1.153236 1.138218 1.205293 1.193524 1.156902 1.180635 1.103271 1.171254 1.133409 1.196802 1.193307 1.236854 1.288598 1.251707 1.241168 1.384563 1.365052 1.353937 1.393602 1.206194 1.298577 1.180809 1.218924 1.188460 1.590625 1.673176 1.392107 1.464436 1.398557 1.561925 1.127164 1.345237 1.340704 1.501387 1.179471 1.524073 1.337934 1.268218 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2.921278 2.792107 2.922816 2.993728 3.025253 2.916673 2.923763 2.898406 2.865920 2.934606 2.906672 2.841864 2.735528 2.866015 2.754998 2.837187 2.887144 2.647046 2.641146 2.653275 2.680146 2.830608 2.609049 2.703999 2.676529 2.733198 2.688684 2.664026 2.827528 2.655692 2.689837 2.801734 2.725007 2.946460 3.003301 2.718623 2.738007 2.940264 2.893163 2.861326 2.990358 3.024476 2.996423 3.092496 3.108143 3.489524 4.279935 57.409925 57.408382 57.400568 57.406196 57.402842 57.407718 57.404809 57.406393 57.397593 57.406658 57.400667 57.399152 57.393320 57.394746 57.392435 57.386885 57.385859 57.402964 57.384590 57.385085 80.071890 80.069926 8.812233150398D+02 PT5624.400S 2017-04-14T02:42:35.000+02:00 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.255499 -0.052627 -0.061386 -0.508790 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0.21343 0.03287 0.13106 1.17441 0.81412 0.75253 0.54836 0.90392 0.78725 0.91582 0.07039 0.23280 0.05053 1.17438 0.81416 0.75061 0.52946 0.83055 0.91360 0.87331 0.17441 0.15709 0.05607 1.17440 0.81416 0.75332 0.52739 0.91731 0.78881 0.90295 0.15768 0.21885 -0.00230 1.17430 0.81433 0.73355 0.69203 0.92162 0.84632 0.90662 0.20506 0.13223 0.19760 1.17431 0.81431 0.73484 0.68128 0.93951 0.84890 0.88221 0.22683 0.13756 0.17664 0.51770 0.24092 0.51511 0.25738 0.51591 0.28014 0.51228 0.28286 0.51567 0.28700 0.51087 0.25177 0.51453 0.26733 0.50975 0.27207 0.51477 0.27511 0.51149 0.28212 0.50622 0.23931 0.51075 0.29219 0.51988 0.23802 0.51717 0.23478 0.51750 0.25746 0.51677 0.24880 0.51687 0.25862 0.51617 0.25855 0.51644 0.25690 0.51612 0.25740 0.51478 0.25162 0.50783 0.30797 0.51341 0.26721 0.51410 0.25978 0.51334 0.26702 0.50896 0.30465 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277587 -0.091570 -0.030662 -0.468874 0.170671 0.217848 -0.367488 -0.525526 -0.598047 0.341012 0.386633 -0.738426 -0.327627 -0.335142 -0.372921 -0.430582 -0.273964 -0.250123 -0.273642 -0.252572 -0.623656 -0.616387 0.241380 0.227512 0.203955 0.204859 0.197325 0.237355 0.218142 0.218173 0.210121 0.206392 0.254471 0.197062 0.242105 0.248053 0.225036 0.234427 0.224513 0.225281 0.226663 0.226476 0.233603 0.184202 0.219377 0.226118 0.219638 0.186391 0.00000 -1.08640766e-01 2.84079920e-01 3.12742681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2761 0.7221 0.7949 1.1088 -132.6834 -132.2032 -124.0836 -4.2064 -1.1673 -3.3300 -3.0267 -2.5464 5.5731 -4.2064 -1.1673 -3.3300 -74.2062 -26.9833 -4.3765 0.3339 0.3458 10.7225 -13.5604 -2.6170 10.3130 24.3832 -4246.0599 -3365.4817 -1613.3956 -322.6315 66.1939 -235.0536 -149.9353 20.0993 -132.5587 -1334.4651 -926.0384 -849.6411 -5.6515 19.6857 -78.5446 0 -885.9864561 5.521E-9 3.13E-5 -2.2502786,-1.8931964,4.143475,-3.1273482,-0.8678268,-2.4758077 C01 [X(C20H26N2)] -0.1086408 0.2840799 0.3127427 @ 0.000074681 0.000087097 0.000034586 -0.000039950 0.000039219 0.000039130 0.000063243 0.000107851 0.000089305 -0.000055767 -0.000049086 0.000000958 0.000015893 -0.000062211 0.000005573 -0.000014631 -0.000029368 -0.000003456 0.000061049 -0.000047281 -0.000027413 0.000013318 0.000015927 -0.000005589 0.000006255 0.000007868 -0.000005341 -0.000067567 0.000066400 -0.000027360 0.000041183 -0.000038841 -0.000021429 0.000056674 -0.000081590 -0.000063642 0.000014587 -0.000036453 -0.000009705 -0.000064709 0.000033191 0.000007371 0.000032239 -0.000060125 -0.000014638 -0.000044480 0.000017496 0.000019147 0.000021193 0.000042039 -0.000050367 0.000015579 0.000002968 -0.000030643 -0.000029778 -0.000006164 0.000033361 0.000001565 -0.000019972 0.000030300 -0.000012216 -0.000017118 0.000022697 -0.000019131 -0.000067634 -0.000047675 -0.000052096 0.000007096 -0.000008813 0.000008217 0.000010933 0.000017350 -0.000007905 0.000016880 -0.000029573 -0.000014190 -0.000022022 0.000000820 0.000006038 0.000011428 -0.000009180 0.000029303 -0.000022302 -0.000006840 0.000013297 0.000001302 0.000013979 -0.000010608 -0.000001301 0.000017110 0.000016152 -0.000009935 0.000001319 -0.000029465 0.000006117 0.000033802 -0.000045830 0.000031221 -0.000010063 -0.000036178 0.000045590 0.000010788 -0.000007422 -0.000000908 -0.000015967 -0.000002436 0.000007236 0.000000341 0.000006443 -0.000002001 -0.000008676 0.000009529 -0.000015540 0.000006247 -0.000008260 0.000006741 -0.000010404 -0.000002107 -0.000004514 0.000012215 0.000007206 0.000000401 -0.000011546 -0.000000324 -0.000001927 0.000017083 0.000014106 0.000011135 0.000014423 0.000024349 0.000013595 -0.000025606 0.000006364 -0.000002783 -0.000011524 -0.000003505 -0.000004023 0.000007691 0.000002725 0.000007225 0.000009253 0.000007369 0.000006147 0.000010604 268.2273999999999 AuxInfo=1/0/N:12,21,22,19,20,17,18,15,16,13,14,8,9,7,4,3,10,11,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:48NNCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s1;s2s3;;s8;s5s8;s6s9;s3;s5;s6;s10;s11;s13;s14;s15s17;s16s18;s2;s2;s3;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005584 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:12,21,22,19,20,17,18,15,16,13,14,8,9,7,4,3,10,11,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:48NNCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s1;s2s3;;s8;s5s8;s6s9;s3;s5;s6;s10;s11;s13;s14;s15s17;s16s18;s2;s2;s3;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24780.inp" -scrdir="/scratch/" chk=000005584-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005584 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000288 0.000079 0.107260 0.024960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654535e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.7410629214 272 632 272 80 80 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 48 48 48 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 0 268.2273999999999 AuxInfo=1/0/N:12,21,22,19,20,17,18,15,16,13,14,8,9,7,4,3,10,11,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:48NNCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s1;s2s3;;s8;s5s8;s6s9;s3;s5;s6;s10;s11;s13;s14;s15s17;s16s18;s2;s2;s3;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.416727 0.000000 2.545787 2.534481 0.000000 1.489410 3.877385 1.553194 0.000000 1.436261 4.902490 3.152124 2.518221 0.000000 1.441455 5.276660 3.699036 2.486695 2.528000 0.000000 3.138948 1.483904 1.549180 2.542202 3.923355 3.908485 0.000000 3.154367 5.942354 5.108019 4.587863 2.647460 3.134991 5.142473 0.000000 2.901561 5.214145 4.668482 4.179681 3.104343 2.530618 4.326372 1.547977 0.000000 2.542030 5.591883 4.334361 3.847072 1.437426 3.132545 4.790747 1.530203 2.614392 0.000000 2.491282 5.608118 4.595530 3.684663 3.207087 1.423135 4.408920 2.514098 1.510711 3.204445 0.000000 3.875340 3.103046 1.543818 2.543043 4.456475 4.965981 2.547773 6.618876 6.194601 5.734855 5.998929 0.000000 2.455576 5.243784 3.254257 2.857866 1.430849 3.718041 4.430561 3.911518 4.513109 2.455393 4.596690 4.187102 0.000000 2.475000 6.182720 4.391722 2.950368 3.613260 1.421010 4.719955 4.423939 3.834295 4.365800 2.455796 5.356396 4.533862 0.000000 3.804158 6.453895 5.269298 4.948296 2.453770 4.504785 5.858062 2.493459 3.856833 1.419531 4.576269 6.543294 2.778622 5.651863 0.000000 3.773738 6.739487 5.829633 4.826210 4.546955 2.446402 5.526898 3.545165 2.555495 4.457538 1.414948 7.147562 5.907183 2.808795 5.753368 0.000000 3.767492 6.165859 4.450287 4.251685 2.486850 4.937887 5.579697 4.378795 5.325237 2.855955 5.637384 5.271103 1.406488 5.791725 2.420002 6.930395 0.000000 3.772434 7.216948 5.671198 4.299910 4.849999 2.462258 5.773616 5.084212 4.352937 5.359239 2.842606 6.618914 5.867151 1.410669 6.646221 2.438711 7.064375 0.000000 4.310692 6.736463 5.352365 5.144884 2.877126 5.270978 6.225031 3.829329 5.070198 2.488661 5.640891 6.382847 2.438758 6.279972 1.408447 6.875221 1.411195 7.414986 0.000000 4.284947 7.469138 6.294752 5.087174 5.235399 2.844414 6.128885 4.730071 3.857671 5.402109 2.466796 7.426297 6.457425 2.445350 6.694481 1.412886 7.567140 1.413573 7.680492 0.000000 4.615529 1.477217 3.151731 4.442755 4.683939 5.589609 2.467598 5.448831 4.997637 5.076144 5.748810 3.963636 4.987111 6.719776 5.699787 6.983143 5.631606 7.793804 5.978527 7.915237 0.000000 5.490837 1.477742 3.820053 4.994035 6.131349 6.084050 2.458467 6.791801 5.824194 6.707557 6.209931 4.248371 6.631475 6.917393 7.645634 7.142742 7.583125 7.755020 8.066541 7.862544 2.441324 0.000000 2.695951 2.724724 1.105975 2.169373 2.757263 4.045824 2.174954 4.773909 4.627402 3.815579 4.833713 2.164190 2.634092 4.939468 4.526924 6.181044 3.622693 6.264460 4.484670 6.801761 2.795720 4.169190 0.000000 2.095254 4.106628 2.168799 1.104509 3.407423 2.467168 2.657856 5.099485 4.402133 4.623503 3.635416 2.889354 3.918528 2.553929 5.844460 4.540040 5.322284 3.739747 6.164470 4.595420 4.938416 4.960485 3.062581 0.000000 2.167771 4.705746 2.191508 1.111175 2.847570 3.133192 3.487601 5.234094 5.052465 4.275095 4.471153 2.635498 2.713837 3.278244 5.193876 5.550469 4.045259 4.655800 5.138586 5.640778 5.239120 5.894513 2.626985 1.771910 0.000000 2.705059 2.160422 2.189907 2.664094 3.502463 3.243056 1.120505 4.221309 3.266158 4.129679 3.463848 3.504440 4.340620 4.250563 5.304141 4.585661 5.476505 5.200591 5.905387 5.347773 2.681138 2.886000 2.593418 2.763839 3.746835 0.000000 3.657762 2.103839 2.168313 2.845033 4.696357 4.156437 1.108708 5.888231 4.893148 5.638155 4.704999 2.704281 5.227559 4.685315 6.795905 5.623575 6.469342 5.602722 7.183595 6.026575 3.390762 2.533735 3.075614 2.525236 3.731602 1.791301 0.000000 3.702952 6.959090 5.940138 5.191009 3.249567 3.366689 6.050598 1.109272 2.164428 2.170520 2.668957 7.416642 4.462199 4.430631 2.912259 3.348950 4.864058 4.877517 4.236248 4.426484 6.538788 7.784535 5.672737 5.620646 5.727752 5.121707 6.705551 0.000000 4.083770 6.198314 5.722853 5.439064 3.427150 4.184688 5.636215 1.107389 2.177188 2.140679 3.453782 7.237138 4.533666 5.506509 2.587179 4.383719 4.756915 6.132292 3.961820 5.663345 5.472623 6.985730 5.255771 6.000842 6.116076 4.709429 6.466702 1.771593 0.000000 2.747443 4.149463 3.919401 3.768947 3.022332 2.792891 3.395028 2.178682 1.108066 2.797442 2.164117 5.445106 4.317562 4.153448 4.011993 3.329669 5.185388 4.859949 5.073865 4.535661 3.915944 4.764493 3.864484 4.040589 4.747836 2.324178 4.057361 3.078745 2.581267 0.000000 3.981850 5.826242 5.622525 5.206684 4.188641 3.441318 5.070001 2.176217 1.105406 3.529832 2.154436 7.140037 5.586600 4.607876 4.614070 2.643675 6.317205 4.852764 5.918303 4.052863 5.564790 6.217080 5.602697 5.321810 6.116249 3.958570 5.565148 2.547250 2.410596 1.786527 0.000000 4.155013 4.047624 2.207014 2.864364 4.509604 5.343592 3.517394 6.925936 6.719226 5.846149 6.495484 1.106580 3.906931 5.655816 6.490070 7.676155 4.858669 6.984102 6.110182 7.899460 4.677397 5.282271 2.474095 3.398205 2.527118 4.367576 3.766786 7.663247 7.564396 6.060727 7.733273 0.000000 4.704082 2.699046 2.177079 3.497063 5.177769 5.815584 2.711685 7.179283 6.725470 6.336681 6.709568 1.103697 4.893216 6.319962 7.064287 7.880664 5.832912 7.549984 6.880155 8.260475 3.569357 3.759702 2.549751 3.823732 3.703585 3.786225 2.904629 8.067773 7.670095 5.852362 7.602216 1.795397 0.000000 4.207285 3.610969 2.199757 2.753084 5.056244 5.049355 2.877857 7.137614 6.545423 6.375508 6.129555 1.108077 4.927966 5.181797 7.313744 7.123605 6.119519 6.328954 7.239424 7.220908 4.722992 4.478157 3.093158 2.674258 2.816671 3.814724 2.588406 7.860528 7.844983 5.856348 7.452604 1.790108 1.789337 0.000000 2.659945 5.144667 2.871497 2.475390 2.187187 3.960235 4.284861 4.820604 5.194757 3.450404 5.065104 3.462483 1.092746 4.524870 3.871016 6.331784 2.148275 5.918356 3.415581 6.705004 5.135835 6.551025 2.444651 3.519659 1.992431 4.438502 4.945668 5.361643 5.511771 4.911473 6.294110 3.005413 4.261984 4.151136 0.000000 2.692444 6.319798 4.238175 2.713404 3.783399 2.180205 4.849986 5.148168 4.708540 4.788857 3.447061 4.940354 4.378990 1.095487 5.968524 3.903977 5.661204 2.172417 6.363751 3.435827 6.944215 7.156158 4.835769 2.326131 2.690463 4.620446 4.763491 5.202136 6.232985 4.897835 5.574718 5.088375 5.983039 4.691779 4.131066 0.000000 4.692794 7.163625 6.221886 5.927498 3.438880 5.202781 6.650711 2.615681 4.108522 2.159619 5.006716 7.547249 3.876434 6.378578 1.097919 6.049408 3.415363 7.229826 2.166619 7.090410 6.290691 8.258373 5.478751 6.765894 6.241686 5.993627 7.598457 2.864872 2.326704 4.386137 4.639654 7.544610 8.017835 8.317710 4.968891 6.810437 0.000000 4.654036 7.238795 6.628221 5.764298 5.281861 3.435290 6.162205 3.753499 2.754652 4.943321 2.166991 8.002064 6.688570 3.905865 6.148330 1.097098 7.611051 3.434429 7.387178 2.177799 7.371423 7.510877 6.913851 5.509719 6.548894 5.137327 6.292972 3.493514 4.373210 3.592868 2.382298 8.581793 8.656690 8.017659 7.210597 5.001057 6.264864 0.000000 4.622265 6.689481 4.933604 4.845562 3.468846 5.845107 6.197153 5.474530 6.394792 3.951694 6.652736 5.469719 2.166748 6.576159 3.423393 7.940097 1.095939 7.884335 2.184109 8.496895 6.181363 8.149397 4.094743 5.924123 4.446268 6.254669 7.056505 5.939950 5.825107 6.201572 7.398014 4.863613 5.979810 6.345389 2.458224 6.298176 4.334367 8.661048 0.000000 4.646689 8.020913 6.378068 4.964172 5.733186 3.451134 6.556422 6.136978 5.448627 6.331409 3.938426 7.146367 6.615117 2.173417 7.573238 3.436284 7.815361 1.095868 8.252612 2.182420 8.700878 8.531547 7.043404 4.308347 5.153925 6.095434 6.266316 5.873722 7.196614 5.935670 5.930897 7.452202 8.116018 6.728330 6.545577 2.496081 8.184738 4.346363 8.557292 0.000000 5.405532 7.608271 6.338660 6.206930 3.971905 6.343720 7.212293 4.672557 6.006293 3.474049 6.654706 7.290286 3.438353 7.335727 2.180416 7.850411 2.187931 8.441451 1.094880 8.675496 6.734859 8.938121 5.410992 7.241232 6.147621 6.914958 8.199634 4.999491 4.629803 6.028193 6.774626 6.948987 7.721241 8.191024 4.325406 7.404945 2.500799 8.302019 2.535996 9.264560 0.000000 5.380221 8.416163 7.343490 6.147287 6.309931 3.939774 7.102253 5.611510 4.735771 6.398417 3.456468 8.438994 7.533593 3.440486 7.652144 2.181578 8.616433 2.182903 8.678355 1.095376 8.889125 8.697233 7.879357 5.588721 6.680590 6.312756 6.924945 5.202286 6.477011 5.456036 4.739160 8.931543 9.263093 8.169178 7.782246 4.343444 7.968363 2.512116 9.548382 2.521036 9.646498 0.000000 4.243220 2.132477 2.825687 4.091164 4.057505 5.411874 2.723759 5.164118 4.996915 4.511706 5.728397 3.648075 4.124962 6.551151 4.975402 7.063630 4.647371 7.740114 5.065513 7.969414 1.102917 3.401640 2.124725 4.801230 4.730346 2.977505 3.767253 6.239008 5.221166 4.006590 5.711013 4.136254 3.367784 4.579481 4.289561 6.679608 5.650019 7.536038 5.129376 8.637991 5.791175 8.998367 0.000000 4.515397 2.174408 3.659504 4.675872 4.549189 5.300795 2.799704 4.758947 4.248309 4.663169 5.192570 4.748770 5.122866 6.541423 5.334748 6.370652 5.745195 7.501749 5.856643 7.433305 1.121402 2.786229 3.315941 5.126919 5.584384 2.542878 3.718291 5.853399 4.666510 3.170405 4.670889 5.478759 4.520361 5.437211 5.467459 6.935570 5.780095 6.625403 6.447461 8.478087 6.618282 8.365004 1.796950 0.000000 5.709572 2.119933 4.094464 5.476115 5.708533 6.692960 3.416135 6.397703 5.987183 6.034554 6.812307 4.650512 5.899013 7.815775 6.518159 8.020601 6.402864 8.879069 6.713502 8.976261 1.104755 2.656748 3.707515 5.958333 6.215253 3.720604 4.208621 7.501265 6.299315 4.903449 6.466719 5.326688 4.030869 5.415649 6.024799 8.020923 7.040611 8.351078 6.853486 9.778842 7.361479 9.930377 1.783297 1.801930 0.000000 5.758462 2.123103 3.991874 5.057264 6.590630 6.251798 2.691523 7.417799 6.351121 7.316709 6.494972 4.151093 7.068976 6.879816 8.344990 7.320158 8.133522 7.653645 8.738646 7.861561 3.396327 1.104565 4.581557 4.820188 5.900902 3.277382 2.297170 8.347671 7.735108 5.358328 6.768448 5.235030 3.697020 4.112432 6.847926 7.037368 9.023908 7.758019 8.663204 8.320670 9.658031 8.650584 4.233341 3.807081 3.650499 0.000000 6.426992 2.121845 4.618023 5.923422 6.927269 7.106314 3.410503 7.560385 6.686833 7.439828 7.203440 4.886333 7.318671 7.984554 8.249132 8.162434 8.144274 8.847642 8.596901 8.934353 2.664209 1.105162 4.809619 5.975379 6.765111 3.871890 3.566915 8.595701 7.635144 5.599021 7.033597 5.850504 4.191451 5.202029 7.247068 8.201620 8.818548 8.478427 8.640297 9.632392 9.388439 9.766058 3.655774 3.111942 2.399226 1.788155 0.000000 5.495772 2.180787 4.310421 5.262219 6.159472 5.880429 2.803734 6.382681 5.286256 6.548379 5.757588 5.019924 6.874381 6.778371 7.546929 6.575360 7.830380 7.473502 8.152631 7.387101 2.788650 1.120474 4.640170 5.165073 6.270616 2.791419 2.891353 7.342813 6.517458 4.265641 5.507210 6.058607 4.692438 5.216571 6.936080 7.182557 8.050199 6.807387 8.515589 8.303867 9.035910 8.156496 3.816300 2.667991 3.098207 1.800316 1.798416 0.000000 C20H26N2 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 0 268.2273999999999 AuxInfo=1/0/N:12,21,22,19,20,17,18,15,16,13,14,8,9,7,4,3,10,11,5,6,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.3,18.3,19.3,20.3/rA:48NNCCC3C3CCCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s1;s2s3;;s8;s5s8;s6s9;s3;s5;s6;s10;s11;s13;s14;s15s17;s16s18;s2;s2;s3;s4;s4;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2996434 0.2402902 0.1821706 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= 17020 NPrTT= 85618 LenC2= 15439 LenP2D= 48580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 265 265 266 266 266 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -885.601454711260 -885.716142324409 -0.114687613148 -885.918383980505 -0.202241656096 -885.384845433853 0.533538546652 -885.922036349877 -0.537190916024 -885.986047941686 -0.064011591810 -885.986285557504 -0.000237615818 -885.986350967633 -0.000065410129 -885.986353590098 -0.000002622465 -885.986421127928 -0.000067537831 -885.986421380024 -0.000000252096 -885.986421608791 -0.000000228767 -885.986421941916 -0.000000333124 -885.986421965299 -0.000000023383 -885.986421967015 -0.000000001717 -885.986421967181 -0.000000000166 -885.986421967146 0.000000000035 -885.986421967 17 8.812233652848e+02 -5.690005916178e+03 2.106055066004e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680690. IVT= 244862 IEndB= 244862 NGot= 2818572288 MDV= 2129064671 LenX= 2129064671 LenY= 2128990246 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449775. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 4.02D+02 7.94D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 7.12D+01 1.30D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.73D-01 4.60D-02. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.49D-05 5.66D-04. 72 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.34D-08 1.83D-05. 4 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.19D-12 6.75D-08. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 8.12D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 655 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.263 36.650 256.718 20.239 -8.754 211.529 349.682 84.377 452.701 61.669 -24.009 417.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4625.400S 2017-04-14T02:52:30.000+02:00 -14.01748 -13.98401 -9.94221 -9.93884 -9.92675 -9.91001 -9.90811 -9.90667 -9.90571 -9.90331 -9.90289 -9.90130 -9.90108 -9.90030 -9.89856 -9.89727 -9.89725 -9.89629 -9.89384 -9.89345 -9.89114 -9.87491 -0.86511 -0.82918 -0.77413 -0.76388 -0.72275 -0.71538 -0.68032 -0.67974 -0.65298 -0.63948 -0.62991 -0.61820 -0.60329 -0.58269 -0.54885 -0.54078 -0.52834 -0.52420 -0.50842 -0.49364 -0.46178 -0.45419 -0.43184 -0.42347 -0.42039 -0.41643 -0.40860 -0.40610 -0.39943 -0.38779 -0.38212 -0.38052 -0.37086 -0.36505 -0.36321 -0.34922 -0.34358 -0.34054 -0.33814 -0.33224 -0.32569 -0.31935 -0.31745 -0.31501 -0.31160 -0.30258 -0.29902 -0.29316 -0.28970 -0.28523 -0.28466 -0.27729 -0.25149 -0.21985 -0.21423 -0.20844 -0.16273 -0.15377 -0.03733 -0.03125 -0.02765 -0.01680 0.06758 0.07507 0.08716 0.09121 0.09425 0.09669 0.10438 0.10896 0.11253 0.11344 0.11763 0.12241 0.12629 0.13000 0.13375 0.13924 0.14068 0.14445 0.14637 0.15079 0.15667 0.15875 0.16166 0.16604 0.17069 0.17872 0.18322 0.18525 0.19101 0.19716 0.19936 0.20222 0.21257 0.21497 0.21909 0.22046 0.22610 0.23377 0.23974 0.24434 0.24641 0.25526 0.25736 0.25941 0.26632 0.26933 0.27115 0.28331 0.28885 0.29894 0.30403 0.31011 0.31468 0.31833 0.32595 0.32804 0.33126 0.33998 0.34354 0.35009 0.35289 0.35704 0.36109 0.36412 0.37077 0.37125 0.37417 0.38187 0.38320 0.38832 0.39021 0.39256 0.39779 0.40426 0.41109 0.41741 0.42489 0.42646 0.43110 0.43477 0.44386 0.44701 0.45308 0.46314 0.47223 0.47972 0.49167 0.50133 0.50622 0.51290 0.52123 0.52783 0.53980 0.54343 0.54880 0.55860 0.57481 0.58511 0.60216 0.62331 0.63115 0.63435 0.64160 0.64776 0.65789 0.67497 0.68991 0.69583 0.70790 0.72513 0.72905 0.77087 0.78858 0.80465 0.80995 0.83926 0.85090 0.87115 0.88227 0.90653 0.91160 0.92019 0.93417 0.94298 0.96268 0.96763 0.97040 0.97848 0.98435 1.01227 1.01523 1.02105 1.03561 1.04863 1.05526 1.06407 1.08234 1.09882 1.10788 1.11907 1.12720 1.13485 1.14288 1.14854 1.15110 1.16264 1.18290 1.19073 1.21287 1.22989 1.23652 1.24941 1.26044 1.27677 1.30693 1.31407 1.34121 1.35240 1.38401 1.41359 1.42524 1.46894 1.49896 1.51191 1.54892 1.61657 22.31031 22.36878 22.50499 22.54981 22.56400 22.57674 22.58880 22.59820 22.60188 22.62955 22.64099 22.66420 22.67736 22.68838 22.70106 22.70682 22.71686 22.72469 22.79502 22.80002 31.54186 31.60192 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.277581 -0.091610 -0.030535 -0.468729 0.170242 0.218081 -0.367472 -0.525839 -0.597922 0.341480 0.386494 -0.738322 -0.327556 -0.335140 -0.373026 -0.430667 -0.273967 -0.250160 -0.273647 -0.252513 -0.623560 -0.616433 0.241352 0.227454 0.203908 0.204883 0.197285 0.237401 0.218188 0.218153 0.210126 0.206365 0.254410 0.197018 0.242065 0.248054 0.225049 0.234426 0.224532 0.225318 0.226694 0.226450 0.233576 0.184181 0.219357 0.226113 0.219643 0.186382 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 N N C C C C C C C C C C C C C C C C C C C C -0.277581 -0.091610 0.210816 -0.037368 0.170242 0.218081 0.034695 -0.070250 -0.169643 0.341480 0.386494 -0.080529 -0.085491 -0.087085 -0.147977 -0.196242 -0.049435 -0.024842 -0.046954 -0.026063 0.013554 0.015705 0.00000 1.11339901e-02 -3.46571762e-01 -2.64509097e-01 2.17262711e+02 3.66504743e+01 2.56718046e+02 2.02392608e+01 -8.75379030e+00 2.11528703e+02 -13.6895 -10.1196 -0.0002 0.0003 0.0004 3.8131 16.5996 22.1187 32.4376 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0238 21.0646 32.3881 48.0322 67.6054 85.3630 104.6194 136.1782 156.1242 165.2570 193.5909 209.3679 224.1175 239.0950 252.2279 268.2497 297.4771 309.4573 321.3746 341.8325 364.3153 378.1332 389.9777 411.0058 437.2313 440.4605 468.6626 472.1032 512.1362 518.5544 541.6139 560.0543 590.3494 600.2019 622.3714 674.9792 712.9636 741.8051 751.8033 763.6141 768.0640 793.4849 802.9078 846.3564 849.5506 856.8855 867.0077 903.3213 920.9390 930.7993 935.7815 942.9466 948.6222 967.5937 971.3417 978.4425 1030.9371 1032.2331 1037.7393 1041.7222 1045.4140 1065.5001 1085.2932 1094.8319 1106.3459 1113.7889 1127.1643 1141.3043 1151.3275 1162.1092 1173.1690 1175.4292 1179.4285 1198.9649 1207.7810 1219.6602 1226.6000 1242.9571 1258.6905 1271.2898 1278.5505 1295.8287 1303.3263 1320.6913 1325.8851 1339.2551 1354.5263 1364.2330 1366.8030 1376.0781 1382.1059 1385.1273 1417.9799 1432.9214 1439.7126 1442.5140 1455.4266 1459.4550 1461.0653 1466.2260 1467.7068 1473.5117 1475.5594 1481.0988 1484.5395 1487.5352 1492.6631 1497.5823 1579.9233 1590.9970 1602.9769 1612.4034 2838.5954 2845.9762 2863.7461 2939.8815 2963.7107 2966.0475 2980.5167 2994.1805 3015.4658 3017.1429 3017.7294 3028.8068 3048.3817 3048.5914 3059.0044 3076.1852 3086.2969 3088.0044 3108.6001 3116.6889 3127.6592 3128.0046 3143.9720 3154.5744 3161.6153 3168.9742 3.0648 3.2433 4.1327 3.8269 3.0616 3.2802 3.6656 3.6433 2.9445 3.2561 3.0671 1.1033 1.0716 1.4142 2.1978 3.0171 2.8722 3.8250 3.0610 3.6318 3.0413 2.6378 1.9390 3.2310 2.7741 2.3471 3.5533 2.8487 3.1283 3.5803 3.9531 4.3360 3.0941 4.5276 5.3406 5.0878 3.1273 2.5929 1.6418 1.4974 2.5268 4.2928 3.2107 2.4250 1.4293 2.6806 1.4545 1.4458 2.0811 1.5998 1.5432 1.5010 1.7108 2.0616 1.3678 1.3202 1.6827 3.8176 2.0603 2.8776 2.1791 2.2210 1.2798 1.7598 2.1469 2.0423 1.9201 1.7345 2.0730 1.2097 1.0637 1.1867 1.7351 1.6666 2.6842 2.1820 1.4011 1.6347 2.5081 1.4496 1.3273 1.3840 1.3691 1.7138 1.6227 1.4842 1.8887 1.4444 1.4107 3.3089 1.8143 2.2313 1.1419 2.2245 1.1806 2.2757 1.1591 1.0494 1.0887 1.1351 1.0614 1.0563 1.0787 1.5619 1.0624 1.2073 2.5411 1.1843 6.5939 7.2258 6.2231 6.1893 1.0580 1.0626 1.0624 1.0692 1.0616 1.0373 1.0626 1.0860 1.0851 1.0735 1.0975 1.0714 1.0932 1.0999 1.0964 1.1009 1.0986 1.0999 1.0879 1.0868 1.0877 1.0877 1.0935 1.0943 1.1006 1.0969 0.0003 0.0008 0.0026 0.0052 0.0082 0.0141 0.0236 0.0398 0.0423 0.0524 0.0677 0.0285 0.0317 0.0476 0.0824 0.1279 0.1498 0.2158 0.1863 0.2500 0.2378 0.2222 0.1737 0.3216 0.3125 0.2683 0.4598 0.3741 0.4834 0.5672 0.6832 0.8013 0.6353 0.9610 1.2188 1.3657 0.9366 0.8406 0.5467 0.5144 0.8783 1.5924 1.2195 1.0235 0.6078 1.1597 0.6442 0.6951 1.0399 0.8166 0.7962 0.7863 0.9071 1.1372 0.7604 0.7446 1.0537 2.3966 1.3073 1.8399 1.4032 1.4856 0.8882 1.2428 1.5483 1.4927 1.4373 1.3311 1.6190 0.9625 0.8625 0.9660 1.4221 1.4115 2.3069 1.9124 1.2420 1.4880 2.3412 1.3804 1.2783 1.3692 1.3702 1.7612 1.6807 1.5684 2.0417 1.5838 1.5527 3.6917 2.0420 2.5222 1.3527 2.6911 1.4418 2.7900 1.4467 1.3170 1.3692 1.4378 1.3471 1.3513 1.3838 2.0187 1.3795 1.5739 3.3357 1.5649 9.6976 10.7764 9.4213 9.4807 5.0229 5.0710 5.1336 5.4447 5.4939 5.3769 5.5615 5.7362 5.8135 5.7578 5.8884 5.7909 5.9853 6.0230 6.0449 6.1382 6.1653 6.1795 6.1940 6.2202 6.2692 6.2706 6.3685 6.4161 6.4819 6.4902 0.3522 0.0755 0.0830 0.1465 0.2834 0.9014 0.9382 0.1926 3.7811 0.6763 0.9321 1.3145 0.1237 0.2750 0.6141 1.8364 0.2125 2.4838 6.5571 3.1101 0.8566 0.2606 1.4788 4.1576 7.1119 1.6249 3.5099 1.3862 4.2781 2.2881 0.2675 0.4760 6.6106 11.7708 7.7945 0.3133 2.2364 17.8802 30.6999 87.6394 36.8392 3.2579 13.1183 5.1151 1.8924 3.4589 0.3485 2.4099 12.5319 4.0100 11.8318 0.9138 2.0442 1.0430 0.2844 0.0079 37.3794 5.6308 22.8952 21.2228 16.9389 10.8167 1.6862 16.9808 27.2712 9.5865 22.5988 2.1325 2.1609 6.8150 0.0246 1.3139 14.5331 1.1762 33.5961 37.1791 6.9046 39.3151 13.0423 2.7581 10.3917 1.6495 30.8699 44.5277 36.3168 30.2909 3.1435 10.6246 4.4663 3.5567 13.0508 10.9212 2.1242 20.5785 4.5016 41.9159 22.7274 15.9571 7.5278 7.2368 1.6997 24.3241 22.8443 194.1369 7.7850 25.3313 19.0609 27.5102 23.8299 10.2985 40.7179 16.0003 65.9234 75.3722 198.8481 51.4065 31.3189 42.8877 20.7401 13.7261 10.7217 57.0022 40.9086 42.0752 1.7357 29.1170 68.5382 35.2943 28.9675 33.0625 14.0471 8.5145 7.6395 11.5199 27.7675 34.9749 30.5877 19.5170 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 -0.01 0.04 0.05 0.02 0.00 -0.02 0.02 -0.01 -0.03 -0.01 0.01 -0.03 -0.02 -0.02 -0.01 0.01 0.00 0.07 -0.05 0.02 -0.04 -0.03 -0.03 -0.05 0.00 0.02 -0.04 -0.03 -0.04 -0.02 0.02 -0.02 -0.12 0.02 0.00 -0.02 -0.02 -0.02 0.02 0.03 0.04 -0.04 -0.05 -0.06 0.00 0.04 0.01 -0.03 -0.04 -0.04 0.04 0.05 0.04 -0.04 -0.06 -0.06 0.03 0.06 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