Gaussian 09 GINC-KIMIK2196 CBGUSER 000010100 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:25,9,14,15,20,24,21,22,23,18,19,16,17,11,12,6,7,5,10,8,13,4,3,2,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCC3CC3C3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s4;s5;s6;s8;s8;s1s2;s3;s3;s10;s10;s11;s12;s13;s18s19;s16;s17;s22s23;s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24569.inp" -scrdir="/scratch/" chk=000010100.chk nprocshared=24 mem=100GB #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 000010100 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 25 25 25 4 13 13 7 14 15 5 6 8 7 9 26 10 27 28 29 30 11 12 31 32 33 16 17 18 34 19 35 20 36 37 38 39 40 41 22 42 23 43 21 44 21 45 25 46 47 48 24 49 24 50 51 52 53 54 1.4358 1.3642 1.2234 1.4615 1.4628 1.4627 1.5832 1.5625 1.538 1.5541 1.5417 1.0929 1.5168 1.0943 1.095 1.0974 1.0952 1.3723 1.3722 1.0957 1.0952 1.0889 1.3824 1.3825 1.3949 1.0847 1.3949 1.0807 1.5107 1.0961 1.0957 1.0959 1.0963 1.0941 1.0972 1.3949 1.0843 1.3949 1.0825 1.3949 1.0862 1.3948 1.0862 1.5187 1.0951 1.0952 1.086 1.3947 1.0861 1.395 1.0861 1.0861 1.0952 1.0941 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 4 7 7 14 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 10 10 27 3 3 3 5 5 29 4 4 11 5 5 5 31 31 32 6 6 16 8 8 18 8 8 19 1 1 2 3 3 3 36 36 37 3 3 3 39 39 40 10 10 22 10 10 23 11 11 21 12 12 21 13 13 13 25 25 46 18 18 19 16 16 24 17 17 24 22 22 23 20 20 20 52 52 53 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 14 15 15 5 6 8 6 8 8 7 9 26 9 26 26 10 27 28 27 28 28 5 29 30 29 30 30 11 12 12 31 32 33 32 33 33 16 17 17 18 34 34 19 35 35 2 20 20 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 21 44 44 21 45 45 25 46 47 46 47 47 19 48 48 24 49 49 24 50 50 23 51 51 52 53 54 53 54 54 115.3286 110.4875 110.5025 110.4224 106.9227 107.6771 109.7894 111.7538 110.5938 110.0027 111.2906 112.7743 105.4854 109.8309 108.0823 109.1719 115.59 114.6567 111.4545 107.6445 103.9914 102.1587 112.8851 109.5932 107.176 109.7256 109.6143 107.6886 118.3223 118.3154 123.3623 111.1246 110.5082 114.276 106.8353 107.0678 106.6477 119.0874 119.0947 121.8179 118.3099 123.3848 118.3042 118.3255 125.3989 116.2474 126.0863 108.7052 125.2084 112.2551 110.5809 110.6106 108.3351 108.3542 106.4973 112.561 112.2225 110.2326 109.492 107.3883 104.5334 119.0907 121.9921 118.9032 119.0834 122.5925 118.303 120.0055 120.0074 119.987 119.9965 120.0663 119.9357 112.1156 108.5017 108.4004 109.3057 109.3446 109.1239 120.0003 119.9933 120.0062 120.002 120.0019 119.9953 120.0043 120.0186 119.976 120.0017 120.006 119.9921 111.0043 110.4088 111.0296 108.2459 107.794 108.2475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 4 9 9 9 26 26 26 4 4 4 7 7 7 26 26 26 4 4 27 27 28 28 4 4 12 12 4 4 11 11 6 6 17 17 6 6 16 16 8 8 34 34 8 8 35 35 1 1 1 2 2 2 10 10 42 42 10 10 43 43 11 11 44 44 12 12 45 45 13 13 13 46 46 46 47 47 47 16 16 49 49 17 17 50 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 4 4 4 13 13 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 24 5 6 8 2 20 5 29 30 5 29 30 36 37 38 36 37 38 39 40 41 39 40 41 7 9 26 7 9 26 7 9 26 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 3 29 30 3 29 30 3 29 30 31 32 33 31 32 33 31 32 33 16 17 16 17 16 17 18 34 18 34 19 35 19 35 22 42 22 42 23 43 23 43 21 44 21 44 21 45 21 45 25 46 47 25 46 47 24 49 24 49 24 50 24 50 19 48 19 48 18 48 18 48 52 53 54 52 53 54 52 53 54 23 51 23 51 22 51 22 51 179.9962 59.7605 -59.9898 -0.014 179.97 176.9646 54.3408 -62.2486 54.4574 -68.1663 175.2442 -62.5493 176.338 58.6089 60.0048 -61.108 -178.8371 50.2117 -73.848 170.0808 -72.3335 163.6068 47.5355 58.1313 -177.9173 -58.8456 175.7213 -60.3274 58.7444 -61.3652 62.5861 -178.3421 60.3807 -65.7497 178.8206 -56.7552 177.1143 61.6847 179.9956 53.8652 -61.5645 -31.7062 148.3242 86.0473 -93.9223 -150.027 30.0035 -172.2354 -49.6857 68.3774 62.1602 -175.29 -57.2269 -56.8518 65.6979 -176.239 -76.013 165.5617 45.2806 48.7394 -69.6859 170.033 167.08 48.6547 -71.6264 -89.9843 90.0064 39.6373 -140.372 147.5177 -32.4917 -179.9757 -0.3544 -0.0078 179.6135 179.9862 1.9959 0.0183 -177.972 179.9927 -1.3824 0.0023 178.6273 -179.9867 1.7104 0.0037 -178.2993 -0.0047 179.8885 -179.6456 0.2476 -0.0164 -179.5585 178.1572 -1.385 179.2243 58.4073 -59.9781 -0.7915 -121.6085 120.0061 -0.0083 179.6764 -178.6762 1.0085 -0.0037 -179.6159 178.3724 -1.2398 0.0061 179.8772 -179.8871 -0.016 0.0046 -179.8665 179.5474 -0.3237 -59.9221 -179.9685 59.9667 60.429 -59.6173 -179.6822 179.8277 59.7814 -60.2835 0.0083 179.8533 -179.6764 0.1686 -0.0023 -179.8473 179.6101 -0.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 19416 LenP2D= 60145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.11D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00192 0.00312 0.00397 0.00511 0.00584 0.00603 0.00716 0.00821 0.00872 0.01099 0.01557 0.01630 0.01868 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02188 0.02220 0.02231 0.02264 0.02296 0.02317 0.02357 0.02418 0.02456 0.03193 0.03334 0.03868 0.04265 0.04381 0.04725 0.04852 0.05101 0.05214 0.05288 0.05380 0.05482 0.05636 0.05660 0.05683 0.06547 0.07047 0.07101 0.07453 0.07511 0.08191 0.09301 0.09461 0.09810 0.10531 0.12682 0.13047 0.13208 0.15490 0.15648 0.15789 0.15936 0.15995 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16004 0.16012 0.16032 0.16038 0.16054 0.16094 0.16111 0.17164 0.17498 0.17980 0.19090 0.19450 0.21012 0.21858 0.21990 0.21996 0.22003 0.22022 0.22703 0.22840 0.23261 0.24161 0.24856 0.25042 0.26481 0.27211 0.27651 0.28096 0.28842 0.29749 0.30631 0.30992 0.31654 0.31897 0.33549 0.33751 0.33997 0.34030 0.34113 0.34137 0.34148 0.34166 0.34193 0.34217 0.34226 0.34235 0.34252 0.34272 0.34339 0.34400 0.34429 0.34600 0.35014 0.35256 0.35263 0.35270 0.35271 0.35276 0.35310 0.35431 0.35479 0.35738 0.35884 0.36119 0.36489 0.36773 0.37175 0.42379 0.42461 0.42985 0.43466 0.43611 0.46234 0.46479 0.46488 0.46567 0.48243 0.48516 0.50033 0.50214 0.54121 0.92669 RFO step: Lambda=-1.56173677D-07. 1 2 3 0.00171700 0.00000166 0.00000000 0.00000111 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00000 0.00034 0.00038 0.00034 0.00053 0.00057 0.00053 0.00046 0.00050 0.00046 -0.00004 0.00038 -0.00029 0.00013 -0.00017 0.00025 -0.00012 -0.00029 -0.00027 0.00010 -0.00007 -0.00005 -0.00045 -0.00062 -0.00060 0.00107 0.00120 0.00109 0.00052 0.00065 0.00053 0.00108 0.00121 0.00110 0.00043 0.00049 0.00037 0.00043 0.00034 0.00039 0.00015 0.00020 -0.00025 -0.00021 -0.00017 -0.00020 0.00024 0.00022 -0.00006 0.00005 -0.00011 -0.00001 0.00001 0.00016 0.00006 0.00022 0.00011 0.00007 0.00006 0.00002 -0.00009 -0.00008 -0.00006 -0.00005 0.00055 0.00059 0.00064 0.00028 0.00033 0.00037 0.00008 0.00010 -0.00003 -0.00001 0.00002 0.00007 -0.00013 -0.00009 0.00005 -0.00006 0.00009 -0.00002 -0.00006 0.00005 -0.00007 0.00005 0.00035 0.00034 0.00034 0.00029 0.00028 0.00028 0.00026 0.00025 0.00024 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 -0.00004 -0.00010 -0.00008 2.86959 2.63888 2.36490 2.80969 2.79083 2.79220 2.97101 2.96786 2.91060 2.93916 2.92096 2.09147 2.88090 2.08352 2.08660 2.10791 2.09012 2.68241 2.68065 2.08888 2.08577 2.08781 2.68427 2.68406 2.66499 2.06935 2.66961 2.06826 2.87905 2.11753 2.08905 2.08708 2.11734 2.08476 2.08809 2.67020 2.07165 2.67007 2.07228 2.67148 2.07103 2.66844 2.07093 2.90710 2.09192 2.09303 2.07046 2.67189 2.07144 2.67174 2.07131 2.07090 2.08545 2.08705 2.08512 2.11639 1.96137 1.97337 1.94519 1.77996 1.90032 1.90797 1.95098 1.96060 1.95491 1.97530 1.97327 1.82968 1.90437 1.87771 1.89852 2.02643 1.87117 1.86691 1.91406 1.90198 1.87765 1.94848 1.94086 1.87950 1.91556 1.89932 1.87797 2.10651 2.11547 2.06003 1.94137 1.88143 1.97496 1.88868 1.88586 1.88920 2.09942 2.12242 2.06053 2.11346 2.08497 2.08467 2.11219 2.10034 2.07061 2.17798 1.90789 2.19730 1.98178 1.91307 1.91618 1.87983 1.88488 1.88539 1.97114 1.93000 1.91178 1.88025 1.88680 1.88116 2.11232 2.07987 2.09085 2.11361 2.08812 2.08127 2.10039 2.08748 2.09531 2.10073 2.08644 2.09600 1.97055 1.87710 1.88412 1.94319 1.93989 1.84299 2.07953 2.10199 2.10166 2.09893 2.08998 2.09422 2.09778 2.09052 2.09484 2.08294 2.10049 2.09967 1.93792 1.92534 1.93890 1.89281 1.87217 1.89500 3.11454 1.05046 -1.09026 -0.00207 -3.13952 -2.72198 1.41532 -0.63812 1.34041 -0.80547 -2.85891 -1.12331 3.05683 0.98846 1.11242 -0.99062 -3.05900 1.11840 -0.99007 -3.06085 -1.11088 3.06383 0.99306 0.98299 -3.12368 -1.05833 3.01058 -1.09610 0.96926 -1.05774 1.11877 -3.09905 0.82345 -1.32272 2.95059 -1.12958 3.00743 0.99755 2.93566 0.78948 -1.22040 -0.51365 2.68106 1.44899 -1.63948 -2.62143 0.57329 -2.92294 -0.76271 1.28815 1.14683 -2.97612 -0.92526 -0.91008 1.25016 -2.98217 -0.98553 -3.05345 1.14122 1.22904 -0.83888 -2.92739 -3.01038 1.20489 -0.88363 -1.70750 1.47826 0.41607 -2.68136 2.46723 -0.63020 -3.09850 0.05701 -0.00838 -3.13606 3.09435 -0.05683 0.00451 3.13652 -3.12104 0.00207 -0.02207 3.10104 3.12067 0.00012 0.02229 -3.09826 0.00795 -3.13080 3.13564 -0.00312 -0.00019 3.13585 -3.13236 0.00369 3.12898 0.97834 -1.00274 -0.00841 -2.15905 2.14305 0.00597 3.13605 -3.11702 0.01305 -0.00639 -3.13755 3.11424 -0.01692 -0.00340 -3.13965 3.13534 -0.00090 -0.00042 3.13582 -3.13644 -0.00020 -1.04904 3.13523 1.03291 1.06448 -1.03444 -3.13676 3.11392 1.01500 -1.08732 0.01047 3.13741 -3.11958 0.00736 -0.01026 -3.13721 3.12087 -0.00607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000016 0.008951 0.001717 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.388025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 25 25 25 4 13 13 7 14 15 5 6 8 7 9 26 10 27 28 29 30 11 12 31 32 33 16 17 18 34 19 35 20 36 37 38 39 40 41 22 42 23 43 21 44 21 45 25 46 47 48 24 49 24 50 51 52 53 54 1.5186 1.3964 1.2515 1.4869 1.4769 1.4776 1.5722 1.5703 1.5403 1.5554 1.5457 1.1068 1.5246 1.1025 1.1042 1.1154 1.106 1.4195 1.4186 1.1054 1.1037 1.1049 1.4205 1.4203 1.4103 1.0951 1.4127 1.0945 1.5236 1.1206 1.1055 1.1044 1.1204 1.1032 1.105 1.413 1.0963 1.413 1.0966 1.4137 1.096 1.4121 1.0959 1.5384 1.107 1.1076 1.0956 1.4139 1.0962 1.4138 1.0961 1.0959 1.1036 1.1044 1.1034 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 4 7 7 14 1 1 1 5 5 6 4 4 4 7 7 9 4 4 4 10 10 27 3 3 3 5 5 29 4 4 11 5 5 5 31 31 32 6 6 16 8 8 18 8 8 19 1 1 2 3 3 3 36 36 37 3 3 3 39 39 40 10 10 22 10 10 23 11 11 21 12 12 21 13 13 13 25 25 46 18 18 19 16 16 24 17 17 24 22 22 23 20 20 20 52 52 53 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 13 14 15 15 5 6 8 6 8 8 7 9 26 9 26 26 10 27 28 27 28 28 5 29 30 29 30 30 11 12 12 31 32 33 32 33 33 16 17 17 18 34 34 19 35 35 2 20 20 36 37 38 37 38 38 39 40 41 40 41 41 22 42 42 23 43 43 21 44 44 21 45 45 25 46 47 46 47 47 19 48 48 24 49 49 24 50 50 23 51 51 52 53 54 53 54 54 121.2607 112.383 113.0634 111.453 101.9952 108.8785 109.3183 111.7806 112.3375 112.0002 113.2076 113.0578 104.8423 109.1023 107.5697 108.7626 116.1042 107.2131 106.9609 109.6686 108.9794 107.5805 111.6282 111.2108 107.6857 109.7644 108.8232 107.5938 120.7016 121.2028 118.0294 111.2294 107.7993 113.1544 108.22 108.0543 108.2384 120.2834 121.611 118.0591 121.0938 119.4599 119.4417 121.0207 120.3381 118.639 124.7886 109.3165 125.8943 113.5528 109.6053 109.7841 107.7084 107.998 108.0265 112.9399 110.5728 109.5393 107.7286 108.1079 107.7869 121.0278 119.1664 119.7973 121.1008 119.6418 119.2467 120.3434 119.604 120.0524 120.3635 119.5441 120.0917 112.9029 107.5524 107.95 111.3381 111.1455 105.5977 119.1477 120.4353 120.4163 120.2591 119.7466 119.991 120.1949 119.7767 120.0258 119.3433 120.3499 120.3014 111.0358 110.3132 111.0896 108.4494 107.2682 108.5764 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 4 4 14 14 14 15 15 15 7 7 7 15 15 15 7 7 7 14 14 14 1 1 1 6 6 6 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 6 6 4 4 4 9 9 9 26 26 26 4 4 4 7 7 7 26 26 26 4 4 27 27 28 28 4 4 12 12 4 4 11 11 6 6 17 17 6 6 16 16 8 8 34 34 8 8 35 35 1 1 1 2 2 2 10 10 42 42 10 10 43 43 11 11 44 44 12 12 45 45 13 13 13 46 46 46 47 47 47 16 16 49 49 17 17 50 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 4 4 4 13 13 7 7 7 7 7 7 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 22 22 22 22 23 23 23 23 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 24 24 24 24 24 24 24 5 6 8 2 20 5 29 30 5 29 30 36 37 38 36 37 38 39 40 41 39 40 41 7 9 26 7 9 26 7 9 26 10 27 28 10 27 28 10 27 28 11 12 11 12 11 12 3 29 30 3 29 30 3 29 30 31 32 33 31 32 33 31 32 33 16 17 16 17 16 17 18 34 18 34 19 35 19 35 22 42 22 42 23 43 23 43 21 44 21 44 21 45 21 45 25 46 47 25 46 47 24 49 24 49 24 50 24 50 19 48 19 48 18 48 18 48 52 53 54 52 53 54 52 53 54 23 51 23 51 22 51 22 178.4546 60.1892 -62.4537 -0.1028 -179.8506 -155.8389 81.1996 -36.4502 76.9146 -46.0469 -163.6967 -64.3501 175.1524 56.6477 63.75 -56.7475 -175.2522 64.1321 -56.6675 -175.3155 -63.6023 175.5981 56.9501 56.3316 -178.9536 -60.6305 172.5064 -62.7787 55.5444 -60.6008 64.114 -177.5629 47.1607 -75.8083 169.0365 -64.7504 172.2805 57.1253 168.1743 45.2053 -69.9499 -29.4281 153.5916 83.0379 -93.9423 -150.1871 32.8326 -167.4655 -43.6835 73.8212 65.7029 -170.5151 -53.0104 -52.1178 71.6642 -170.8311 -56.5278 -175.0181 65.3251 70.3891 -48.1012 -167.758 -172.5439 68.9658 -50.691 -97.8571 84.6702 23.8177 -153.6549 141.3424 -36.1302 -177.5396 3.2549 -0.4656 -179.6712 177.3032 -3.2445 0.2447 179.6969 -178.8193 0.1156 -1.2583 177.6766 178.8005 -0.0025 1.2736 -177.5294 0.4494 -179.3856 179.6551 -0.18 -0.0061 179.6756 -179.4675 0.2143 179.246 56.0208 -57.4892 -0.4983 -123.7234 122.7666 0.3375 179.6766 -178.5907 0.7484 -0.3671 -179.7721 178.4405 -0.9644 -0.198 -179.8847 179.6364 -0.0504 -0.0207 179.6661 -179.7007 -0.0139 -60.1254 179.6156 59.1619 60.9738 -59.2852 -179.7389 178.4 58.141 -62.3128 0.5997 179.761 -178.7378 0.4235 -0.585 -179.7468 178.8185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.3786 -1.0634 -1.4861 1.8661 -140.8140 -156.7867 -139.5314 1.4213 0.2126 -2.7398 4.8967 -11.0760 6.1793 1.4213 0.2126 -2.7398 2.9420 5.4337 25.5227 -29.4981 11.9662 -2.3080 19.7282 15.0724 -22.2649 21.9733 -4912.9008 -4060.0454 -2074.4007 115.6155 71.1317 -0.1344 65.9461 51.8480 -5.3118 -1554.2799 -1239.2579 -965.0860 -32.9296 -16.6992 35.1938 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,9,14,15,20,24,21,22,23,18,19,16,17,11,12,6,7,5,10,8,13,4,3,2,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCC3CC3C3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s4;s5;s6;s8;s8;s1s2;s3;s3;s10;s10;s11;s12;s13;s18s19;s16;s17;s22s23;s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2355209 0.1796236 0.1464086 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 19321 LenP2D= 59419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.44D-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= 295 296 297 297 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1058.93818584708 -1059.01974410411 -0.081558257032 -1059.29053452756 -0.270790423451 -1058.15942400821 1.131110519354 -1059.35425698136 -1.194832973153 -1059.46689277170 -0.112635790345 -1059.46824552891 -0.001352757202 -1059.46854013081 -0.000294601909 -1059.46857068133 -0.000030550511 -1059.46857975162 -0.000009070293 -1059.46857891057 0.000000841049 -1059.46858057006 -0.000001659493 -1059.46858069350 -0.000000123434 -1059.46858078199 -0.000000088497 -1059.46858078732 -0.000000005328 -1059.46858078742 -0.000000000100 -1059.46858078742 0.000000000004 -1059.46858079 17 1.055698796510e+03 -7.130273226980e+03 2.682893977940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147301641. IVT= 312490 IEndB= 312490 NGot= 13421772800 MDV= 12289222820 LenX= 12289222820 LenY= 12289127515 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. -1.48956067e-01 -4.18367713e-01 -5.84657236e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004881245 -0.012937793 -0.017760268 0.011592769 0.027145750 0.025708554 -0.006211901 -0.008815814 0.005825931 0.003588588 -0.015540449 0.041732593 0.009073245 0.008090661 -0.001136860 -0.017033412 -0.006323986 0.017956956 0.000095469 0.004567708 0.012671256 -0.056428341 -0.010318325 -0.011979731 0.003165129 -0.002703011 -0.002993635 0.043412946 0.005307904 0.001310824 0.028411952 0.002093370 -0.014181964 0.021070480 0.002843516 0.027163239 -0.009778136 0.002294272 -0.043785561 0.005847828 -0.007135685 0.006575105 -0.005064222 -0.016441589 0.002320949 -0.014052562 0.010125380 -0.011369798 -0.016554102 -0.013566990 0.006523492 0.008867020 0.000357876 -0.008885696 0.005429201 0.001109381 0.010356810 0.000383665 0.006527667 0.000359365 0.013440684 0.003628942 0.004037379 -0.006806859 0.008333403 -0.007894812 -0.006730886 -0.009715830 0.005288205 -0.013472329 -0.002936336 -0.003172066 0.000882808 0.006411268 -0.001064583 -0.007240957 0.001134227 -0.001731851 0.009409197 0.002938508 -0.008384050 0.007394407 -0.007677632 0.002086077 -0.002538018 0.010167727 -0.011129638 0.006273841 0.002504502 0.002724099 0.005865028 -0.000069745 0.000350540 -0.000944110 -0.005684444 -0.003020381 -0.004674180 0.006188951 0.005359888 -0.005851609 -0.000862653 -0.004897929 -0.009541887 -0.000066683 0.000445051 -0.000922416 0.006120438 -0.014211357 -0.002756873 -0.005518367 -0.000569920 0.005587800 0.002838372 0.002011395 -0.006150006 0.009157114 -0.009499520 -0.002695286 0.004705484 0.005016004 0.001904238 -0.005717564 -0.002988086 0.005868943 0.005317992 -0.000954994 0.006990857 -0.003026129 0.003877466 0.005134465 0.000514166 -0.004579113 0.001726621 0.001400755 0.006360297 -0.004300659 -0.007500772 -0.003136149 0.000863151 -0.007512279 -0.004723811 0.006469715 0.001782492 0.001694227 -0.004081203 0.004232005 -0.003934928 -0.003641240 -0.005247168 0.002892315 -0.006687049 -0.001060879 -0.001207613 -0.002591564 0.003838619 0.003365501 -0.001514108 0.001823070 -0.006504202 0.004395112 0.002878602 0.001684997 0.056428341 0.010982330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1059.50544053176 -1059.50551654496 -0.000076013199 -1059.50536377243 0.000152772528 -1059.50535642194 0.000007350492 -1059.50536518216 -0.000008760222 -1059.50536518685 -0.000000004687 -1059.50536531440 -0.000000127551 -1059.50536531891 -0.000000004510 -1059.50536531928 -0.000000000369 -1059.50536531928 -0.000000000005 -1059.50536531930 -0.000000000020 -1059.50536532 11 1.053960924350e+03 -7.037981252632e+03 2.637902903011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147301641. IVT= 312490 IEndB= 312490 NGot= 13421772800 MDV= 12289222820 LenX= 12289222820 LenY= 12289127515 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795625 -18.754271 -13.984408 -10.022459 -9.977405 -9.917161 -9.913897 -9.911134 -9.908368 -9.906133 -9.905975 -9.905744 -9.905293 -9.904776 -9.904540 -9.904267 -9.903918 -9.903609 -9.903222 -9.903206 -9.902034 -9.899824 -9.899075 -9.886310 -9.874633 -0.997370 -0.924813 -0.829449 -0.782692 -0.774373 -0.743025 -0.705955 -0.695770 -0.681333 -0.674442 -0.670907 -0.643142 -0.630542 -0.618470 -0.606190 -0.575876 -0.552512 -0.544995 -0.542410 -0.528239 -0.520696 -0.500674 -0.485978 -0.456385 -0.448911 -0.439014 -0.430588 -0.424331 -0.420618 -0.410669 -0.405341 -0.404185 -0.401022 -0.395837 -0.389923 -0.379707 -0.376343 -0.374657 -0.372255 -0.366386 -0.354355 -0.346824 -0.344646 -0.340229 -0.336902 -0.327679 -0.324015 -0.321749 -0.321479 -0.317619 -0.316939 -0.312473 -0.306316 -0.302701 -0.298437 -0.295006 -0.294144 -0.287518 -0.278723 -0.272298 -0.253489 -0.227704 -0.225297 -0.222932 -0.219015 -0.209971 -0.155272 -0.045812 -0.039915 -0.037036 -0.035655 -0.032054 0.048220 0.072550 0.076343 0.082615 0.084328 0.091990 0.094392 0.104747 0.110349 0.111315 0.112854 0.120338 0.121982 0.125878 0.132881 0.133391 0.135481 0.138777 0.140123 0.143794 0.148726 0.150004 0.157329 0.160501 0.163166 0.168318 0.170809 0.175783 0.181231 0.183640 0.187912 0.192956 0.193364 0.194897 0.198605 0.200396 0.202251 0.206359 0.212613 0.213246 0.221413 0.224797 0.234335 0.237230 0.239415 0.243157 0.248789 0.257492 0.264666 0.271586 0.272462 0.278834 0.280456 0.285703 0.287275 0.291228 0.298545 0.299987 0.304106 0.305556 0.313960 0.326802 0.329670 0.332856 0.337147 0.342828 0.347782 0.353985 0.359266 0.365722 0.366027 0.369182 0.369735 0.377075 0.378675 0.382362 0.383829 0.387097 0.392405 0.398093 0.404053 0.408155 0.411956 0.413038 0.416271 0.426204 0.428060 0.432702 0.438799 0.444394 0.450520 0.459407 0.472407 0.474648 0.478810 0.486366 0.488355 0.501160 0.511595 0.512518 0.526328 0.536353 0.556598 0.568246 0.579173 0.585430 0.588997 0.606966 0.614412 0.617133 0.620421 0.632807 0.635448 0.644324 0.656315 0.664242 0.676684 0.678096 0.685815 0.693234 0.709103 0.720934 0.742586 0.763173 0.770103 0.775365 0.811037 0.839207 0.849326 0.863164 0.875444 0.879947 0.901587 0.912988 0.918368 0.921600 0.926088 0.932018 0.956837 0.964189 0.967837 0.973251 0.990967 0.998914 1.008601 1.022111 1.023918 1.042296 1.045005 1.055014 1.065365 1.077193 1.081811 1.096781 1.103514 1.111644 1.115943 1.117657 1.135020 1.137210 1.143459 1.152856 1.159110 1.163158 1.185355 1.198391 1.222702 1.230776 1.237145 1.255421 1.285421 1.309634 1.321236 1.335737 1.365124 1.376318 1.388268 1.399248 1.447243 1.463320 1.503400 1.516603 1.540114 1.553541 1.774221 1.853167 22.319865 22.385636 22.422694 22.516767 22.549310 22.558780 22.564156 22.567027 22.576782 22.596154 22.602429 22.638841 22.654281 22.655646 22.665474 22.683316 22.695149 22.704622 22.717228 22.741465 22.790809 22.798877 31.549200 41.579113 41.597706 29.114590 29.116263 22.049990 15.956705 15.960141 15.954090 15.955247 15.956321 15.957573 15.957769 15.955215 15.955199 15.956210 15.954195 15.955624 15.957572 15.955721 15.956172 15.953986 15.956828 15.954368 15.954737 15.954349 15.957649 15.956009 2.475543 2.778473 1.738574 1.498985 1.480792 1.499647 1.449106 1.498292 1.573686 1.603134 1.603058 1.609891 1.417858 1.429107 1.547019 1.480250 1.449269 1.448102 1.448893 1.543336 1.536809 1.463883 1.276421 1.043437 1.321319 1.316169 1.241543 1.218276 1.102971 1.154690 1.274692 1.365336 1.508812 1.411680 1.254794 1.570814 1.223685 1.143860 1.180554 1.178003 1.344249 1.386977 1.240192 1.198243 1.146635 1.227226 1.217645 1.108304 1.124032 1.227141 1.192343 1.226742 1.522720 1.227690 1.385335 1.462687 1.369153 1.482985 1.557462 1.525644 2.291526 1.682972 1.148503 1.172379 1.448444 1.713488 1.676458 1.828525 1.570889 1.417576 1.520369 1.552248 2.168943 1.271815 1.124234 1.107803 1.315995 1.284171 1.569927 1.398548 1.372255 1.275401 1.210179 1.191738 1.216117 1.132475 1.134870 1.183346 1.210067 1.253930 1.275742 1.239981 1.515548 1.164742 1.195355 1.140157 1.346188 1.166354 1.463483 1.197927 1.304551 1.232263 1.243244 1.142246 1.390757 1.351048 1.512778 1.473507 1.385353 1.556514 1.234564 1.437384 1.243583 1.430893 1.114908 1.368132 1.304125 1.277846 1.317413 1.335145 1.423609 1.519369 1.466690 1.420714 1.411363 1.464974 1.509904 1.516302 1.573718 1.601735 1.380923 1.499426 1.387549 1.633910 1.586207 1.818377 1.568385 1.384749 1.423294 1.689254 1.648254 1.720451 1.895092 1.945104 1.797327 1.696754 2.083228 2.294431 2.195200 1.927622 1.968535 1.906641 1.779439 2.163714 1.843177 1.891158 2.028046 1.913861 2.054396 1.797272 2.158159 2.133487 2.170495 2.157491 2.079478 2.037048 1.880750 2.394156 2.141297 1.801717 2.273669 1.936574 2.242192 1.984188 1.927635 2.088946 2.162938 1.729683 2.126098 2.025986 2.498809 2.142284 2.336114 3.046620 2.670105 2.314347 2.148302 2.121543 1.879382 2.146955 1.959433 2.145145 2.363913 2.822898 2.478769 2.604173 2.460280 2.449676 2.565252 2.569298 2.558960 2.719391 2.849176 2.762790 2.986102 2.829477 2.928385 2.943889 2.981035 2.846796 2.982083 2.920282 2.788798 2.989172 2.895871 2.735799 2.724330 2.946307 2.852711 2.994266 2.909946 2.831008 2.920497 2.685879 2.575966 2.725666 2.809848 2.691742 2.704803 2.701490 2.687590 2.684289 2.734806 2.693956 2.719999 2.722010 2.703087 2.844259 2.688073 2.647263 2.764839 2.729413 2.887839 2.813439 2.994113 2.797929 3.084474 2.864650 2.943122 2.999298 3.063380 3.008983 3.478210 3.222492 3.021913 3.409530 5.226153 5.453954 57.408665 57.405966 57.405250 57.404062 57.400472 57.407440 57.405960 57.406672 57.403033 57.403264 57.397299 57.399165 57.392210 57.386459 57.389792 57.396866 57.399009 57.385158 57.400736 57.397393 57.382857 57.387424 80.071044 105.840240 105.842870 1.053960924350D+03 PT15548.500S 2017-04-17T04:35:50.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85927 0.93825 0.93308 1.25809 1.07331 1.13148 0.44980 0.17834 0.30078 1.13247 0.85915 0.97167 0.86047 1.01636 1.20081 1.18621 0.35851 0.33177 0.29251 1.15937 0.83087 0.83256 0.74086 0.91067 0.98488 1.12877 0.02438 0.14654 0.29635 1.17445 0.81366 0.73536 0.57363 0.90249 0.88935 0.72258 0.00050 -0.02116 -0.01064 1.17431 0.81387 0.71902 0.63999 0.92377 0.82954 0.86848 0.11642 0.04246 -0.00171 1.17416 0.81398 0.71104 0.76578 0.86070 0.94939 0.90047 0.07490 0.28075 0.21502 1.17430 0.81406 0.72917 0.65250 0.92566 0.80345 0.92084 0.19465 0.02520 0.20213 1.17430 0.81376 0.75443 0.35612 0.89923 0.78923 0.94494 -0.09685 0.17430 -0.26641 1.17419 0.81425 0.72317 0.71266 0.93235 0.92259 0.87462 0.25229 0.20699 0.14615 1.17433 0.81379 0.75536 0.35629 0.90603 0.88044 0.82805 -0.13614 -0.10225 0.00862 1.17427 0.81395 0.74938 0.51973 0.92922 0.78746 0.94822 -0.00527 0.22499 0.22317 1.17428 0.81395 0.75102 0.53457 0.93987 0.78207 0.94241 0.04102 0.21517 0.15552 1.17454 0.81381 0.80696 0.23597 0.73921 0.80633 0.93011 0.13708 0.05673 0.03016 1.17426 0.81427 0.73626 0.67424 0.90301 0.92964 0.86527 0.18193 0.21092 0.15174 1.17424 0.81428 0.73397 0.69334 0.81952 0.94543 0.93786 0.09956 0.23241 0.22646 1.17433 0.81395 0.75316 0.53112 0.92365 0.89427 0.82862 0.05031 0.22587 0.20116 1.17432 0.81393 0.75244 0.52671 0.92549 0.88354 0.84023 0.08003 0.17560 0.24403 1.17437 0.81406 0.75353 0.53197 0.93261 0.76291 0.93158 0.10248 0.23100 0.04315 1.17437 0.81404 0.75292 0.54068 0.92418 0.76227 0.94130 0.00897 0.24142 0.14123 1.17419 0.81417 0.72571 0.63157 0.93676 0.90117 0.87236 0.21437 0.08968 0.16092 1.17437 0.81412 0.75477 0.52339 0.93684 0.77219 0.91997 0.13732 0.23579 -0.02261 1.17438 0.81407 0.75478 0.51519 0.92262 0.87886 0.82390 0.04409 0.11129 0.21486 1.17438 0.81407 0.75465 0.51507 0.92167 0.88244 0.82155 0.03795 0.17748 0.16597 1.17437 0.81413 0.75442 0.52126 0.93405 0.87126 0.82291 0.15187 0.05873 0.14655 1.17420 0.81438 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13239 0.85924 0.94135 0.94339 1.24469 1.07544 1.09781 0.46586 0.21899 0.32515 1.13252 0.85913 0.97280 0.87438 1.02267 1.16612 1.19060 0.37405 0.32209 0.32866 1.15939 0.83093 0.82947 0.74340 0.90507 0.96003 1.14377 0.04451 0.14938 0.33351 1.17459 0.81362 0.74019 0.59487 0.88714 0.88047 0.69910 -0.02368 -0.00041 -0.00949 1.17433 0.81389 0.72127 0.61433 0.91881 0.82717 0.86633 0.14233 0.00407 0.01747 1.17421 0.81403 0.71380 0.76885 0.85773 0.94663 0.88838 0.07847 0.26703 0.19359 1.17434 0.81410 0.72704 0.67066 0.91223 0.80603 0.90800 0.14192 0.05163 0.19390 1.17438 0.81384 0.75113 0.43152 0.88447 0.77812 0.92362 -0.10864 0.18547 -0.25136 1.17422 0.81426 0.71925 0.72946 0.91668 0.92428 0.87420 0.22818 0.23482 0.15992 1.17441 0.81389 0.75390 0.40341 0.88976 0.89904 0.78583 -0.13782 -0.21578 0.10254 1.17436 0.81399 0.75118 0.54907 0.91297 0.77072 0.93723 0.00274 0.22612 0.19992 1.17436 0.81400 0.75057 0.56136 0.92593 0.77094 0.92423 0.04383 0.24387 0.15665 1.17467 0.81386 0.80895 0.25990 0.72347 0.78998 0.91213 0.14530 0.05624 0.03685 1.17431 0.81432 0.73466 0.68334 0.86166 0.89816 0.91086 0.15649 0.18639 0.20192 1.17430 0.81431 0.73364 0.69232 0.84178 0.94320 0.88940 0.12783 0.22357 0.18487 1.17439 0.81399 0.75238 0.56917 0.91569 0.91610 0.78074 0.07037 0.20996 0.22019 1.17438 0.81399 0.75119 0.55759 0.91356 0.90457 0.79625 0.06417 0.18948 0.25129 1.17440 0.81411 0.75315 0.54120 0.92052 0.76093 0.92630 0.09042 0.24035 0.04586 1.17440 0.81409 0.75297 0.54334 0.91007 0.76094 0.93618 0.00939 0.24040 0.12048 1.17424 0.81420 0.72480 0.64968 0.92974 0.90036 0.85498 0.20465 0.10744 0.13945 1.17442 0.81415 0.75490 0.54062 0.92901 0.76325 0.91203 0.13719 0.23986 -0.02430 1.17442 0.81412 0.75421 0.52828 0.91119 0.90943 0.78342 0.03173 0.09587 0.24335 1.17441 0.81412 0.75406 0.52892 0.91220 0.90914 0.78345 0.04838 0.12026 0.20384 1.17442 0.81417 0.75445 0.53870 0.92659 0.89174 0.78488 0.14813 0.00367 0.20804 1.17424 0.81441 0.72503 0.68097 0.93255 0.85612 0.91995 0.23499 0.11802 0.20254 0.51715 0.23033 0.50828 0.21782 0.51405 0.27299 0.51178 0.27420 0.51610 0.26251 0.51090 0.25451 0.50462 0.23101 0.51471 0.28385 0.51636 0.24704 0.51860 0.25420 0.50929 0.30544 0.51334 0.26777 0.51400 0.25696 0.50841 0.30400 0.51498 0.25434 0.51343 0.26761 0.51522 0.22728 0.51770 0.24621 0.51657 0.25799 0.51638 0.25868 0.50608 0.24447 0.50735 0.25895 0.51595 0.25504 0.51646 0.25754 0.51647 0.25872 0.51609 0.25600 0.50936 0.26522 0.51072 0.27606 0.50902 0.26044 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.304304 -0.243020 -0.099467 0.243602 -0.099994 -0.702719 -0.399847 0.417464 -0.775264 0.530812 -0.338287 -0.365733 0.278642 -0.622105 -0.625226 -0.422973 -0.416482 -0.267231 -0.262272 -0.499545 -0.241114 -0.246019 -0.248785 -0.244795 -0.658805 0.252516 0.273899 0.212966 0.214022 0.221390 0.234597 0.264369 0.201437 0.236592 0.227205 0.185265 0.218884 0.229040 0.187590 0.230680 0.218961 0.257506 0.236091 0.225441 0.224947 0.249448 0.233708 0.229013 0.225999 0.224809 0.227909 0.225421 0.213220 0.230543 0.00000 4.74635909e-02 -5.95007101e-01 -5.76552721e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1206 -1.5124 -1.4655 2.1093 -138.8589 -156.3889 -140.9245 -0.3393 2.2092 -2.1415 6.5319 -10.9981 4.4663 -0.3393 2.2092 -2.1415 6.3365 -13.6734 10.4592 -23.4186 14.7274 -2.8608 26.4160 14.1217 -22.2863 17.5166 -5135.3983 -4040.1845 -2219.8720 268.0263 9.4565 98.2998 18.6898 -12.4598 -51.3882 -1573.7393 -1340.2667 -1015.0348 -39.0616 -35.5601 92.5416 0 -1059.5053653 4.682E-9 2.048E-5 4.856286,-8.1768533,3.3205673,-0.2522967,1.6425165,-1.592161 C01 [X(C22H29N1O2)] 0.0474636 -0.5950071 -0.5765527 @ 0.000030004 -0.000073828 0.000020055 -0.000006349 -0.000022970 -0.000028385 0.000006623 0.000049390 -0.000036487 0.000093172 -0.000002999 -0.000110506 -0.000023089 -0.000042394 -0.000027119 -0.000079754 0.000021542 0.000050135 -0.000001018 0.000013894 0.000021608 0.000019597 0.000017305 0.000000531 -0.000010440 0.000017197 0.000042487 0.000005001 0.000028575 0.000001564 0.000000164 -0.000016937 0.000011280 -0.000001444 -0.000013636 -0.000008654 -0.000043848 0.000050907 0.000013586 -0.000011021 0.000004310 0.000015012 0.000016367 0.000013896 0.000035370 0.000009001 -0.000018902 0.000025655 -0.000015016 -0.000018592 -0.000004359 -0.000021814 -0.000001879 -0.000004279 0.000000890 0.000003030 -0.000012005 0.000027149 0.000005311 0.000010198 -0.000015751 0.000004273 0.000000421 -0.000000891 -0.000018027 0.000006388 0.000030178 -0.000002543 0.000011023 0.000007831 0.000007953 0.000003059 -0.000006713 -0.000018273 0.000003013 -0.000006919 0.000018663 0.000000466 -0.000015512 0.000003468 0.000003641 -0.000017013 0.000009047 -0.000006828 -0.000008176 0.000002427 -0.000006697 0.000007184 0.000013152 0.000005499 0.000010471 0.000007751 0.000012784 -0.000002299 -0.000005945 -0.000007623 0.000028120 -0.000017819 -0.000021720 -0.000000399 -0.000004127 -0.000006026 0.000017733 0.000002401 -0.000004456 -0.000005086 -0.000001767 0.000002558 0.000010127 0.000001116 -0.000003534 0.000000971 -0.000004254 -0.000013702 0.000001059 -0.000003547 -0.000000569 0.000005038 -0.000008800 -0.000003089 0.000001852 0.000002518 0.000001166 -0.000006214 -0.000004655 -0.000001941 -0.000004162 0.000010041 0.000003920 -0.000006265 0.000004288 -0.000000681 -0.000000038 0.000003171 -0.000009827 -0.000002596 0.000003689 0.000007257 -0.000009440 -0.000000537 -0.000001723 -0.000005309 0.000001233 -0.000007134 0.000002005 -0.000009422 0.000007131 0.000005284 0.000001595 0.000003333 0.000005702 -0.000003903 0.000005970 -0.000001475 -0.000005529 0.000000985 -0.000005691 -0.000001438 0.000006017 -0.000007783 0.000000580 -0.000004766 310.2408999999998 AuxInfo=1/0/N:25,9,14,15,20,24,21,22,23,18,19,16,17,11,12,6,7,5,10,8,13,4,3,2,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCC3CC3C3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s4;s5;s6;s8;s8;s1s2;s3;s3;s10;s10;s11;s12;s13;s18s19;s16;s17;s22s23;s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000010100 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,9,14,15,20,24,21,22,23,18,19,16,17,11,12,6,7,5,10,8,13,4,3,2,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCC3CC3C3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s4;s5;s6;s8;s8;s1s2;s3;s3;s10;s10;s11;s12;s13;s18s19;s16;s17;s22s23;s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30565.inp" -scrdir="/scratch/" chk=000010100-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000010100 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000293 0.000059 0.109864 0.023552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.357505e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2286.6120447832 308 716 308 92 92 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 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,9,14,15,20,24,21,22,23,18,19,16,17,11,12,6,7,5,10,8,13,4,3,2,1/E:(3,4)(8,9)(10,11)(12,13)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.3,20.3,21.3,24.1/rA:54OO1NCCCCC3CC3C3C3C3CCC3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s4;s5;s6;s8;s8;s1s2;s3;s3;s10;s10;s11;s12;s13;s18s19;s16;s17;s22s23;s20;s5;s6;s6;s7;s7;s9;s9;s9;s11;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2355208 0.1796236 0.1464086 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= 21736 NPrTT= 109423 LenC2= 19321 LenP2D= 59419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.44D-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= 295 296 296 296 297 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.01055231111 -1059.05363813233 -0.043085821218 -1059.29712108725 -0.243482954922 -1058.40671242198 0.890408665265 -1059.42385164197 -1.017139219991 -1059.50165851794 -0.077806875961 -1059.50506205205 -0.003403534115 -1059.50523559729 -0.000173545243 -1059.50528308234 -0.000047485045 -1059.50528820833 -0.000005125995 -1059.50541886506 -0.000130656723 -1059.50541937282 -0.000000507759 -1059.50541927203 0.000000100786 -1059.50541966825 -0.000000396225 -1059.50541971841 -0.000000050152 -1059.50541971939 -0.000000000985 -1059.50541971975 -0.000000000360 -1059.50541971979 -0.000000000041 -1059.50541972 18 1.053960610749e+03 -7.037980802154e+03 2.637902726902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297229. IVT= 308078 IEndB= 308078 NGot= 4160749568 MDV= 3028204000 LenX= 3028204000 LenY= 3028108695 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147004860. 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 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 4.07D+02 6.96D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 1.37D+02 2.63D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 2.67D-01 5.89D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 6.43D-05 7.13D-04. 87 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.70D-08 1.10D-05. 5 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.17D-12 6.03D-08. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 8.42D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 742 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.501 -22.158 230.964 -14.352 -6.526 213.123 470.682 -52.604 410.056 -30.992 -13.268 395.084 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6254.800S 2017-04-17T04:49:00.000+02:00 -18.79563 -18.75427 -13.98440 -10.02246 -9.97742 -9.91717 -9.91390 -9.91113 -9.90836 -9.90613 -9.90598 -9.90576 -9.90530 -9.90479 -9.90453 -9.90427 -9.90391 -9.90360 -9.90324 -9.90321 -9.90204 -9.89983 -9.89907 -9.88631 -9.87464 -0.99737 -0.92481 -0.82945 -0.78270 -0.77437 -0.74303 -0.70596 -0.69577 -0.68134 -0.67445 -0.67090 -0.64314 -0.63054 -0.61847 -0.60619 -0.57588 -0.55252 -0.54500 -0.54241 -0.52824 -0.52069 -0.50067 -0.48598 -0.45639 -0.44891 -0.43901 -0.43059 -0.42433 -0.42062 -0.41067 -0.40534 -0.40419 -0.40103 -0.39584 -0.38993 -0.37971 -0.37634 -0.37466 -0.37226 -0.36638 -0.35435 -0.34683 -0.34465 -0.34023 -0.33690 -0.32768 -0.32401 -0.32175 -0.32148 -0.31762 -0.31694 -0.31247 -0.30632 -0.30270 -0.29844 -0.29500 -0.29414 -0.28752 -0.27872 -0.27230 -0.25349 -0.22771 -0.22531 -0.22293 -0.21901 -0.20997 -0.15527 -0.04581 -0.03992 -0.03704 -0.03566 -0.03205 0.04821 0.07255 0.07634 0.08262 0.08433 0.09199 0.09439 0.10475 0.11035 0.11131 0.11286 0.12033 0.12198 0.12588 0.13288 0.13339 0.13548 0.13878 0.14012 0.14379 0.14872 0.15000 0.15734 0.16051 0.16317 0.16832 0.17080 0.17578 0.18123 0.18364 0.18791 0.19296 0.19337 0.19490 0.19860 0.20040 0.20225 0.20635 0.21261 0.21325 0.22141 0.22479 0.23433 0.23723 0.23941 0.24315 0.24878 0.25748 0.26466 0.27158 0.27246 0.27884 0.28046 0.28570 0.28728 0.29124 0.29854 0.29997 0.30411 0.30555 0.31396 0.32679 0.32966 0.33288 0.33715 0.34280 0.34778 0.35398 0.35926 0.36571 0.36603 0.36918 0.36973 0.37706 0.37869 0.38235 0.38384 0.38708 0.39238 0.39809 0.40402 0.40814 0.41195 0.41302 0.41628 0.42618 0.42807 0.43269 0.43879 0.44437 0.45053 0.45941 0.47239 0.47463 0.47881 0.48636 0.48836 0.50115 0.51159 0.51251 0.52631 0.53635 0.55662 0.56824 0.57914 0.58536 0.58900 0.60697 0.61439 0.61711 0.62040 0.63280 0.63543 0.64432 0.65629 0.66423 0.67664 0.67810 0.68579 0.69321 0.70909 0.72093 0.74257 0.76314 0.77008 0.77536 0.81104 0.83922 0.84932 0.86317 0.87545 0.87995 0.90160 0.91298 0.91836 0.92160 0.92609 0.93201 0.95683 0.96418 0.96783 0.97325 0.99096 0.99890 1.00860 1.02208 1.02392 1.04229 1.04500 1.05500 1.06533 1.07720 1.08181 1.09680 1.10351 1.11164 1.11595 1.11767 1.13502 1.13721 1.14346 1.15286 1.15910 1.16316 1.18536 1.19837 1.22269 1.23078 1.23715 1.25542 1.28543 1.30963 1.32125 1.33573 1.36513 1.37631 1.38827 1.39924 1.44723 1.46334 1.50340 1.51660 1.54011 1.55354 1.77425 1.85315 22.31986 22.38563 22.42270 22.51677 22.54931 22.55878 22.56415 22.56703 22.57678 22.59615 22.60243 22.63884 22.65428 22.65564 22.66547 22.68332 22.69514 22.70462 22.71722 22.74146 22.79081 22.79887 31.54921 41.57911 41.59770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.304263 -0.243003 -0.099513 0.243071 -0.099730 -0.702496 -0.399669 0.417082 -0.775349 0.530680 -0.338206 -0.365549 0.278781 -0.621995 -0.625330 -0.422899 -0.416398 -0.267216 -0.262256 -0.499633 -0.241151 -0.245969 -0.248776 -0.244815 -0.658835 0.252491 0.273874 0.212975 0.214009 0.221335 0.234609 0.264388 0.201463 0.236645 0.227200 0.185238 0.218868 0.229005 0.187607 0.230711 0.218984 0.257448 0.236087 0.225467 0.224945 0.249442 0.233737 0.229032 0.225963 0.224806 0.227916 0.225420 0.213221 0.230553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.304263 -0.243003 -0.099513 0.243071 0.152762 -0.215646 0.035675 0.417082 -0.074890 0.530680 -0.101561 -0.138349 0.278781 0.011115 0.011972 -0.165451 -0.180311 -0.041749 -0.037311 -0.016454 -0.012119 -0.020006 -0.023970 -0.016899 0.010358 0.00000 1.43239249e-01 6.02006633e-01 5.52897366e-01 2.85500671e+02 -2.21577755e+01 2.30963665e+02 -1.43523272e+01 -6.52563556e+00 2.13122722e+02 -19.6654 -11.0277 -5.5955 0.0002 0.0005 0.0006 7.0121 22.6139 27.4804 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.2055 22.3544 27.3231 40.6259 45.6010 49.3214 62.1212 66.7111 72.5310 94.3562 107.0640 110.6232 155.5870 165.2234 182.1789 204.6541 213.1392 213.8242 227.0890 230.4988 238.0998 245.3366 258.5236 288.0506 306.9248 323.9726 347.4565 391.8775 401.3541 406.3715 408.2475 415.5639 443.2685 458.0666 483.4060 529.2702 538.1185 567.5815 591.1957 617.4867 619.0114 638.9019 657.6258 702.6308 706.7562 710.9706 762.7213 770.9378 791.9632 798.4531 805.7985 822.1754 852.8790 857.3771 858.0542 888.7534 903.4090 921.4205 927.0753 934.1926 977.0248 978.2787 987.4396 990.9435 992.3926 994.0049 998.1488 1014.5128 1018.0736 1028.7017 1029.6243 1034.2713 1046.4315 1065.6473 1077.2533 1081.4439 1086.1953 1090.2829 1098.4380 1103.1880 1129.9408 1142.8660 1146.0411 1171.5870 1173.7972 1186.1100 1191.7028 1198.4810 1205.0439 1216.3973 1239.5151 1243.3007 1259.4576 1284.6842 1305.3307 1321.1412 1324.4606 1331.7931 1335.4257 1339.6834 1363.8137 1375.5509 1377.5748 1383.4265 1397.0555 1419.4193 1434.0355 1440.3806 1440.7774 1441.0827 1460.7171 1465.7561 1469.1418 1469.6683 1474.7641 1475.6506 1479.8855 1480.7939 1483.9183 1484.8936 1485.6073 1493.0992 1588.5206 1591.1016 1613.1796 1613.8298 1638.2618 2844.3049 2856.5775 2905.0007 2980.3289 2992.7695 2997.8199 3004.1155 3015.4345 3023.1597 3025.3056 3032.5904 3040.2539 3072.4820 3075.7938 3083.4244 3085.3542 3087.0633 3094.4344 3100.1743 3117.9830 3123.0395 3123.1669 3131.5200 3135.9166 3144.4519 3147.0655 3154.8438 3161.1773 3166.6816 1.7569 3.8330 2.8405 3.9566 3.5817 3.5297 4.2119 4.0279 3.5847 4.3539 4.1768 3.8628 3.6983 3.0639 1.2364 1.5403 1.7031 3.0903 3.5100 1.3589 2.9327 1.3616 4.2494 6.0276 2.8046 4.3280 3.3931 1.8966 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