Gaussian 09 GINC-KIMIK2027 CBGUSER 000014414 EM64L-G09RevD.01 20-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 306.2108999999998 0 1 AuxInfo=1/0/N:15,22,23,8,18,19,24,20,21,16,17,13,12,10,11,9,14,7,5,6,4,2,1,3/E:(2,3)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:49O1O1O1NNNCCC3C3C3CCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s7;s2s5s7;s4;s6s12;s3s4s5;s8;s10;s10;s6;s6;s16;s17;s18;s19;s20s21;s8;s8;s12;s12;s13;s13;s5;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7362.inp" -scrdir="/scratch/" chk=000014414.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014414 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 10 10 12 12 12 13 13 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 9 11 14 9 12 14 11 14 31 13 18 19 8 9 10 11 15 25 26 16 17 13 27 28 29 30 32 33 34 20 35 21 36 22 37 38 23 39 40 24 41 24 42 43 44 45 46 47 48 49 1.2336 1.2308 1.2338 1.405 1.4586 1.4063 1.3834 1.3904 1.0162 1.4571 1.4643 1.4643 1.5491 1.5379 1.546 1.5305 1.5133 1.0982 1.0969 1.3891 1.389 1.5217 1.0969 1.0928 1.0982 1.0952 1.0962 1.0925 1.0937 1.3949 1.0854 1.395 1.0836 1.5193 1.0974 1.0948 1.5193 1.0971 1.0927 1.3947 1.0861 1.3949 1.0862 1.0961 1.0955 1.0945 1.096 1.0955 1.0944 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 9 9 12 11 11 14 13 13 18 8 8 8 9 9 10 7 7 7 15 15 25 1 1 4 7 7 16 2 2 5 4 4 4 13 13 27 6 6 6 12 12 29 3 3 4 8 8 8 32 32 33 10 10 20 10 10 21 6 6 6 22 22 37 6 6 6 23 23 39 16 16 24 17 17 24 18 18 18 43 43 44 19 19 19 46 46 47 20 20 21 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 12 14 14 14 31 31 18 19 19 9 10 11 10 11 11 15 25 26 25 26 26 4 7 7 16 17 17 5 7 7 13 27 28 27 28 28 12 29 30 29 30 30 4 5 5 32 33 34 33 34 34 20 35 35 21 36 36 22 37 38 37 38 38 23 39 40 39 40 40 24 41 41 24 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 49 117.5347 125.0637 117.1635 127.499 116.2902 115.9663 110.6485 110.651 110.2483 106.8377 108.492 108.2016 111.8655 112.2372 109.057 111.0856 110.8905 111.8694 109.1312 107.6971 105.9724 123.481 121.4983 114.9374 119.5689 119.5794 120.8518 122.0346 123.4102 114.4923 111.2313 109.2109 105.4917 110.4235 112.8423 107.4309 110.3435 111.3623 111.1742 110.2298 106.6145 106.9597 124.1187 120.7333 115.0817 108.9849 113.8932 112.8872 106.1269 106.5245 107.9606 119.5743 122.031 118.3929 119.5673 123.5903 116.8416 111.1808 111.9251 110.6132 109.5827 105.6637 107.6268 111.1796 112.1606 111.5 110.0453 103.7131 107.871 119.9989 120.02 119.981 119.9989 120.0411 119.9599 109.468 111.8544 112.524 107.2224 106.3945 109.0986 109.5979 111.8079 112.4752 107.2784 106.422 108.9898 120.0088 119.9988 119.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 9 9 9 14 14 14 9 9 12 12 14 14 31 31 11 11 31 31 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 25 25 25 26 26 26 7 7 17 17 7 7 16 16 4 4 4 27 27 27 28 28 28 10 10 35 35 10 10 36 36 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 16 16 41 41 17 17 42 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 12 12 12 12 12 12 14 14 14 14 11 11 11 11 14 14 14 14 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 1 7 1 7 13 27 28 13 27 28 3 5 3 5 2 7 2 7 3 4 3 4 12 29 30 12 29 30 22 37 38 22 37 38 23 39 40 23 39 40 15 25 26 15 25 26 15 25 26 1 4 1 4 1 4 16 17 16 17 16 17 2 5 2 5 2 5 32 33 34 32 33 34 32 33 34 20 35 20 35 21 36 21 36 6 29 30 6 29 30 6 29 30 24 41 24 41 24 42 24 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 21 49 21 49 20 49 20 49 -9.0912 167.6291 165.1255 -18.1542 88.1271 -149.7446 -34.5459 -86.5537 35.5745 150.7732 -179.5045 -2.4542 -5.2685 171.7819 -166.8342 15.958 7.2148 -169.993 -179.1255 3.7154 6.809 -170.3501 -179.9995 57.2474 -61.9228 57.5023 -65.2508 175.579 57.2652 -65.6529 174.337 179.998 57.0799 -62.9302 -177.2656 59.0427 -62.0596 60.003 -63.6887 175.209 -57.8939 63.6487 -178.2801 -178.6583 -57.1158 60.9555 63.1523 -175.3051 -57.2339 -29.1036 154.1045 89.4848 -87.3071 -147.5481 35.6601 -57.6493 122.3328 -175.2507 4.7313 59.9958 -120.0221 30.7299 -152.1058 148.366 -34.4697 -87.0984 90.0659 -176.5042 65.2222 -58.3577 60.9301 -57.3435 179.0765 -53.6784 -171.952 64.468 179.9907 -0.5157 0.0089 179.5025 -179.9853 -0.3024 -0.0035 179.6795 178.7865 -57.8002 57.9458 57.3636 -179.223 -63.4771 -62.8814 60.5319 176.2778 -0.0097 179.8829 -179.5217 0.3709 -0.0011 179.9345 -179.7051 0.2306 166.6958 48.002 -75.2258 -69.0492 172.2571 49.0293 46.6442 -72.0496 164.7226 166.9314 48.1123 -74.9006 -68.1796 173.0013 49.9884 46.9888 -71.8303 165.1568 0.0052 179.9888 -179.8874 0.0961 0.0002 -179.9833 -179.9355 0.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16270 LenP2D= 50399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.54D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00218 0.00263 0.00378 0.00504 0.00530 0.00585 0.00667 0.00697 0.00835 0.00910 0.01239 0.01498 0.01546 0.01718 0.01853 0.02148 0.02157 0.02157 0.02161 0.02170 0.02195 0.02218 0.02245 0.02296 0.02711 0.03137 0.03637 0.03912 0.04338 0.04477 0.04505 0.04660 0.04858 0.05077 0.05433 0.05543 0.05560 0.05576 0.05615 0.05635 0.05702 0.05719 0.05770 0.05820 0.07280 0.08358 0.08486 0.09000 0.09409 0.09535 0.09648 0.12334 0.12633 0.12662 0.12953 0.13007 0.14718 0.15310 0.15874 0.15935 0.15960 0.15998 0.16000 0.16000 0.16001 0.16004 0.16018 0.16031 0.16046 0.16057 0.16118 0.16155 0.17908 0.18763 0.20375 0.21149 0.21986 0.22012 0.22240 0.22837 0.22983 0.23335 0.23677 0.24354 0.24741 0.24908 0.24976 0.25244 0.25681 0.27661 0.27921 0.28436 0.28893 0.30354 0.30585 0.30770 0.32424 0.33596 0.33874 0.33900 0.33972 0.34024 0.34042 0.34103 0.34125 0.34164 0.34182 0.34225 0.34277 0.34325 0.34348 0.34448 0.34512 0.34533 0.34576 0.34828 0.35002 0.35261 0.35276 0.35345 0.35444 0.36779 0.37062 0.37483 0.38720 0.40145 0.42193 0.42545 0.43003 0.43375 0.44967 0.45813 0.46389 0.46501 0.47586 0.48014 0.48204 0.85499 0.89264 0.90425 RFO step: Lambda=-4.66728461D-07. 1 2 3 0.00157969 0.00000117 0.00000000 0.00000082 0.00000052 0.00000052 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 2.38210 2.37862 2.37651 2.67351 2.81958 2.66915 2.64883 2.66059 1.93760 2.79379 2.80909 2.81414 2.95380 2.91594 2.96453 2.91005 2.91445 2.08596 2.08594 2.68328 2.67889 2.92597 2.07951 2.08087 2.10801 2.08636 2.08754 2.08742 2.08782 2.66677 2.07016 2.67103 2.06790 2.91115 2.11554 2.08861 2.91118 2.11497 2.09064 2.67123 2.07045 2.66830 2.07050 2.09041 2.08603 2.08874 2.09032 2.08608 2.08841 2.07015 2.06737 2.16789 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0.00282 -3.14123 -3.13362 0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000025 0.006319 0.001579 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.336762e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 10 10 12 12 12 13 13 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 9 11 14 9 12 14 11 14 31 13 18 19 8 9 10 11 15 25 26 16 17 13 27 28 29 30 32 33 34 20 35 21 36 22 37 38 23 39 40 24 41 24 42 43 44 45 46 47 48 49 1.2606 1.2587 1.2576 1.4148 1.4921 1.4125 1.4017 1.4079 1.0253 1.4784 1.4865 1.4892 1.5631 1.5431 1.5688 1.5399 1.5423 1.1038 1.1038 1.4199 1.4176 1.5484 1.1004 1.1011 1.1155 1.1041 1.1047 1.1046 1.1048 1.4112 1.0955 1.4135 1.0943 1.5405 1.1195 1.1052 1.5405 1.1192 1.1063 1.4136 1.0956 1.412 1.0957 1.1062 1.1039 1.1053 1.1062 1.1039 1.1051 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 9 9 12 11 11 14 13 13 18 8 8 8 9 9 10 7 7 7 15 15 25 1 1 4 7 7 16 2 2 5 4 4 4 13 13 27 6 6 6 12 12 29 3 3 4 8 8 8 32 32 33 10 10 20 10 10 21 6 6 6 22 22 37 6 6 6 23 23 39 16 16 24 17 17 24 18 18 18 43 43 44 19 19 19 46 46 47 20 20 21 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 12 14 14 14 31 31 18 19 19 9 10 11 10 11 11 15 25 26 25 26 26 4 7 7 16 17 17 5 7 7 13 27 28 27 28 28 12 29 30 29 30 30 4 5 5 32 33 34 33 34 34 20 35 35 21 36 36 22 37 38 37 38 38 23 39 40 39 40 40 24 41 41 24 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 49 118.4518 124.2108 117.1356 127.6671 117.1227 115.1079 113.9906 112.7652 113.8738 109.7939 108.8947 109.915 108.5389 112.6599 106.9276 114.4268 107.0524 107.1258 110.1212 109.8933 107.9774 120.0337 121.7318 118.069 119.0842 121.9124 118.911 120.2051 123.814 115.9023 112.2602 108.1118 107.0929 109.5566 109.9792 109.7807 109.7336 112.1301 109.5617 109.2501 108.6061 107.4742 123.1727 121.3055 115.4664 109.7893 111.5034 111.5588 107.3545 107.3798 109.081 120.4755 119.9409 119.5833 120.3958 120.6749 118.9148 112.7631 111.4449 107.5586 109.832 108.5956 106.3783 112.9909 111.1151 107.7702 109.756 108.7991 106.1321 120.4193 119.4555 120.1252 120.4854 119.4082 120.1059 110.458 110.1219 111.974 108.7587 107.6288 107.7889 110.3952 110.1437 111.9525 108.7745 107.5995 107.868 119.3108 120.3621 120.327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 12 14 14 9 9 9 14 14 14 9 9 12 12 14 14 31 31 11 11 31 31 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 9 9 11 11 8 8 9 9 10 10 7 7 7 25 25 25 26 26 26 7 7 17 17 7 7 16 16 4 4 4 27 27 27 28 28 28 10 10 35 35 10 10 36 36 6 6 6 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 16 16 41 41 17 17 42 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 12 12 12 12 12 12 14 14 14 14 11 11 11 11 14 14 14 14 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 1 7 1 7 13 27 28 13 27 28 3 5 3 5 2 7 2 7 3 4 3 4 12 29 30 12 29 30 22 37 38 22 37 38 23 39 40 23 39 40 15 25 26 15 25 26 15 25 26 1 4 1 4 1 4 16 17 16 17 16 17 2 5 2 5 2 5 32 33 34 32 33 34 32 33 34 20 35 20 35 21 36 21 36 6 29 30 6 29 30 6 29 30 24 41 24 41 24 42 24 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 21 49 21 49 20 49 20 -4.6197 170.7851 170.0608 -14.5344 90.4179 -148.6229 -30.3874 -84.6399 36.3194 154.5548 -178.7391 -1.4154 -3.9944 173.3293 -171.1299 11.972 4.9891 -171.909 -179.9161 2.7058 3.8985 -173.4797 -140.6015 97.7978 -21.4453 87.5491 -34.0515 -153.2947 73.5109 -50.5522 -166.7868 -155.1785 80.7584 -35.4761 -151.8423 84.2777 -31.6056 76.2505 -47.6295 -163.5127 -62.3228 59.988 175.6034 178.9694 -58.7197 56.8956 62.1408 -175.5483 -59.933 -34.4676 150.21 84.4593 -90.8631 -157.325 27.3526 -72.6742 103.7913 167.8342 -15.7002 46.0439 -137.4906 34.7616 -148.4651 157.5512 -25.6755 -83.2914 93.4819 -179.8961 61.2566 -60.9824 59.4795 -59.3679 178.3932 -59.3456 -178.193 59.568 176.9954 -3.2114 0.4227 -179.7841 -177.0067 1.593 -0.5352 178.0645 -172.1975 -48.8864 68.0607 67.6785 -169.0103 -52.0633 -53.071 70.2402 -172.8128 -0.0234 179.9414 -179.8173 0.1474 0.2508 179.9671 -178.3733 1.343 179.7782 59.6311 -60.2825 -55.275 -175.4221 64.6643 60.6765 -59.4706 -179.3842 178.6081 58.4676 -61.5465 -56.7681 -176.9087 63.0772 58.9616 -61.179 178.8069 -0.267 179.8615 179.7685 -0.103 0.1539 -179.9745 -179.5605 -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 = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.2108999999998 AuxInfo=1/0/N:15,22,23,8,18,19,24,20,21,16,17,13,12,10,11,9,14,7,5,6,4,2,1,3/E:(2,3)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:49O1O1O1NNNCCC3C3C3CCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s7;s2s5s7;s4;s6s12;s3s4s5;s8;s10;s10;s6;s6;s16;s17;s18;s19;s20s21;s8;s8;s12;s12;s13;s13;s5;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.627655 0.000000 4.649103 4.564413 0.000000 2.325548 4.044454 2.333758 0.000000 4.015205 2.288003 2.282281 2.359861 0.000000 4.390853 7.485352 4.417455 3.736908 5.724011 0.000000 2.422673 2.435502 4.123460 2.482223 2.451874 5.989566 0.000000 2.739059 2.805209 5.503651 3.724486 3.704381 6.788677 1.549126 0.000000 1.233588 3.654818 3.627295 1.405035 2.805538 4.516622 1.537914 2.478944 0.000000 3.278065 3.224795 4.719132 3.291376 3.245050 6.839840 1.546044 2.511835 2.554696 0.000000 3.640686 1.230794 3.585249 2.835254 1.383401 6.382699 1.530480 2.494658 2.547363 2.505551 0.000000 2.778494 5.487184 2.780041 1.458565 3.686339 2.445467 3.818577 4.913659 2.448733 4.482739 4.288526 0.000000 3.322150 6.040074 3.402652 2.459737 4.361511 1.457132 4.649561 5.466018 3.243380 5.634572 4.959914 1.521654 0.000000 3.611828 3.585629 1.233761 1.406343 1.390430 4.484529 2.899415 4.272317 2.494444 3.632570 2.487765 2.445021 3.224165 0.000000 2.983111 3.158999 5.657739 3.977694 3.997008 6.478178 2.525217 1.513318 2.897902 3.867768 2.977673 5.028775 5.147557 4.502096 0.000000 4.535664 3.267992 5.714290 4.578506 3.969244 8.201614 2.537564 3.021975 3.846760 1.389059 3.043665 5.835900 6.958362 4.678972 4.453474 0.000000 3.349944 4.478811 4.747685 3.290420 3.910696 6.477324 2.537640 3.595937 2.815104 1.388988 3.572256 4.123395 5.481095 3.837488 4.865676 2.416117 0.000000 5.326613 8.253716 5.396011 4.861895 6.627372 1.464331 6.969605 7.585896 5.537258 7.995133 7.256391 3.753102 2.402571 5.501768 7.005484 9.328849 7.772280 0.000000 4.250650 8.070699 5.347087 4.195065 6.452182 1.464321 6.217574 6.914694 4.684252 6.881308 6.923382 2.841700 2.402598 5.232862 6.760295 8.269329 6.325661 2.402646 0.000000 5.566562 4.552508 6.589540 5.585105 5.084039 9.117284 3.822374 4.321303 4.956517 2.405768 4.339306 6.711792 7.973357 5.677109 5.795787 1.394872 2.789875 10.338768 9.068743 0.000000 4.651585 5.486835 5.771598 4.588995 5.038556 7.603738 3.822456 4.740453 4.206556 2.405713 4.725156 5.290998 6.723111 5.006449 6.118220 2.789746 1.394976 8.959583 7.340082 2.415956 0.000000 5.989480 8.064723 5.100748 5.113994 6.408447 2.461746 7.212616 7.877767 5.945044 8.350561 7.179065 4.261419 2.857151 5.389055 7.172263 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5.176198 7.476490 3.554097 2.180022 4.085915 4.727571 4.084468 6.230136 6.288974 5.740138 1.104678 5.260231 5.637837 8.442383 7.373637 6.499997 6.810854 9.291949 8.742398 7.193134 2.516353 2.512024 7.201696 6.296594 5.384180 6.625050 5.848948 0.000000 2.748945 4.039706 5.524308 3.753846 4.246131 5.705445 2.898518 2.201745 2.793412 4.327589 3.523720 4.590204 4.521310 4.439938 1.104617 5.249417 5.049200 6.668846 5.680033 6.551842 6.395007 7.530081 7.097750 7.051744 2.541542 3.108257 5.598722 4.720490 3.604386 4.896046 5.035342 1.780014 0.000000 4.016469 2.769910 5.519880 4.299216 3.720010 6.905264 2.897339 2.202599 3.523765 4.316215 2.792009 5.481383 5.540997 4.447496 1.104826 4.811446 5.437080 7.749649 7.159314 6.195562 6.693823 8.356686 8.613805 7.024226 3.111062 2.540268 6.317884 5.840475 4.791028 5.618965 4.248701 1.780471 1.799649 0.000000 5.078331 2.370469 5.797643 4.907676 3.710222 8.661486 2.762381 3.165735 4.228153 2.183808 2.636939 6.324306 7.346504 4.748404 4.395232 1.095483 3.439522 9.811584 9.046760 2.172090 3.914807 10.038352 10.158396 3.439891 3.748557 2.543217 6.718502 6.482135 7.131071 7.519046 4.101659 4.977432 5.173692 4.371414 0.000000 2.469960 5.106830 5.029397 3.115523 4.415327 5.761571 2.832375 3.729748 2.457215 2.188578 4.085595 3.653133 4.974417 4.081731 4.911412 3.443424 1.094285 7.192891 5.769957 3.914938 2.165872 7.668650 6.473908 3.434811 3.371681 4.336819 4.121229 3.112058 4.978967 5.680301 5.359609 5.664884 4.811419 5.533700 4.356047 0.000000 5.858077 8.464718 5.392854 5.180711 6.736585 2.163287 7.296030 7.906365 5.954110 8.408725 7.459404 4.179613 2.712226 5.632839 7.318646 9.669992 8.426144 1.119493 2.954139 10.775743 9.678638 2.190120 3.905202 10.786648 8.099000 8.924250 4.443009 4.661913 2.982641 2.554868 7.198112 8.076695 6.342908 7.373760 9.895515 7.626124 0.000000 6.370386 9.593675 6.174361 5.848652 7.736948 2.102991 8.113337 8.817424 6.637464 8.999066 8.475835 4.529417 3.401091 6.472731 8.445842 10.332779 8.736242 1.105245 2.548897 11.288342 9.852081 2.163480 2.750160 11.077678 8.840420 9.873855 4.606848 4.718030 3.914077 3.590307 8.275249 9.207435 7.446579 8.655326 10.724640 7.816931 1.781185 0.000000 4.644014 8.567542 6.355218 5.082199 7.173894 2.161268 6.772688 7.103677 5.308861 7.729016 7.486532 4.018631 2.956027 6.123699 6.673163 9.116021 7.475368 2.691638 1.119196 10.110996 8.665757 4.201496 2.188928 9.918363 6.923347 8.204978 4.678543 3.827444 2.738747 3.723883 7.936202 7.252106 5.600844 7.134503 9.522689 6.508221 2.748492 2.650333 0.000000 3.255970 7.603468 5.574732 3.922153 6.223785 2.108848 5.532201 6.001631 4.023270 6.258272 6.444977 2.869292 2.505338 5.168308 5.930305 7.673406 5.832941 3.406098 1.106320 8.554941 6.957046 4.619454 2.166934 8.250094 5.712261 7.090788 3.626550 2.307869 2.412957 3.576626 7.096146 6.595863 4.967852 6.515480 8.208925 4.818747 3.794175 3.622682 1.778936 0.000000 6.622112 4.806114 7.400218 6.571273 5.712131 10.219804 4.747426 5.202590 5.956272 3.445610 4.919913 7.790822 9.067593 6.500073 6.630158 2.170835 3.916714 11.476501 10.525983 1.095636 3.434366 11.630147 11.398984 2.180173 5.381649 4.599083 8.008304 7.741700 9.000502 9.348707 6.053372 7.105894 7.341000 6.781697 2.490799 5.010530 11.740952 12.309130 11.156340 9.625570 0.000000 4.916710 6.587436 6.793827 5.354051 6.175376 7.904625 4.782259 5.564420 4.855822 3.444182 5.813138 5.823408 7.269304 6.011969 6.981972 3.914980 2.172367 9.326311 7.886843 3.434498 1.095659 9.644153 8.285059 2.178587 5.133312 5.787853 5.983044 5.247257 7.405127 7.931361 6.947020 7.605563 7.089333 7.577893 5.010441 2.480649 9.893302 9.870544 8.724022 6.963082 4.344901 0.000000 7.522558 9.603034 5.583882 6.236525 7.536621 3.472169 8.656980 9.584216 7.369115 9.564386 8.584246 5.140976 4.126672 6.311228 9.195567 10.738215 9.501722 2.188171 4.638230 11.722674 10.604516 1.106198 5.037590 11.667443 9.868457 10.530190 4.833666 5.764621 4.886043 3.617877 7.778184 10.084642 8.338385 9.115501 10.995172 8.762192 2.502350 2.510911 4.840615 5.531883 12.647542 10.747376 0.000000 6.720658 9.164994 4.927056 5.417158 6.991558 2.782774 7.941855 9.016702 6.592815 8.608467 8.033621 4.141584 3.582211 5.631685 8.908230 9.810786 8.338706 2.182148 3.990276 10.649374 9.313938 1.103880 4.157798 10.429075 9.196839 9.963232 3.619596 4.617017 4.577329 3.373692 7.347045 9.854869 8.091019 8.956278 10.217216 7.563131 3.106411 2.496760 4.591177 4.748990 11.606628 9.340255 1.796553 0.000000 6.205426 7.918327 3.799108 4.622361 5.791249 2.816692 7.053014 8.092855 5.856441 7.927584 6.892274 3.691637 2.900684 4.558902 7.827239 9.044237 7.950933 2.206624 4.271749 10.034066 9.063410 1.105314 5.010229 10.048571 8.456292 8.983884 3.317984 4.510058 3.799861 2.185480 6.029504 8.795272 7.075732 7.700622 9.279294 7.309138 2.585144 3.100898 4.680186 4.880627 10.930222 9.298795 1.784931 1.784881 0.000000 5.598669 10.091655 7.681085 6.288850 8.634179 3.476285 7.951883 8.375014 6.453623 8.503138 8.916996 5.031511 4.602496 7.476434 8.311461 9.920809 7.835506 4.161952 2.187351 10.645995 8.741248 5.379402 1.106151 10.121937 7.939708 9.455064 5.454618 4.389076 4.706736 5.519588 9.474484 8.861774 7.320632 8.951941 10.556452 6.751326 4.727868 3.654704 2.509452 2.502395 11.738168 8.484280 6.055920 5.255935 6.071773 0.000000 5.315082 9.496919 6.532794 5.446794 7.780273 2.780117 7.423806 8.164843 5.908658 7.821392 8.260350 4.041316 3.940635 6.502271 8.299033 9.209371 7.082532 3.617505 2.182459 9.857748 7.912529 4.432742 1.103906 9.282914 7.845357 9.206404 4.157330 3.456837 4.441391 4.782612 8.560658 9.027992 7.396012 8.834920 9.893400 6.026282 4.508930 3.306659 3.106291 2.511985 10.941970 7.625100 5.256806 4.029387 5.056086 1.796714 0.000000 6.298898 10.325145 7.230678 6.362652 8.591804 2.831759 8.427129 9.049633 6.884537 9.074437 9.133981 4.945692 4.267119 7.312099 8.892687 10.475722 8.513742 2.955077 2.206235 11.264977 9.473048 3.985783 1.105138 10.817826 8.809380 10.133677 5.112321 4.632079 4.662037 4.917185 9.300238 9.567711 7.882581 9.348192 11.044817 7.472151 3.686490 2.177797 2.573037 3.103378 12.341106 9.278805 4.510222 3.818648 4.864168 1.784417 1.785657 0.000000 6.579139 6.495884 7.824192 6.758595 6.708662 9.923236 5.509789 6.147042 6.208622 3.942538 6.150441 7.607175 9.052356 7.017251 7.681065 3.444852 3.446092 11.287298 10.064353 2.182578 2.180804 11.475155 10.627882 1.095478 5.945887 5.907453 7.722721 7.272785 9.128324 9.533151 7.249146 8.208782 8.122852 8.092117 4.344312 4.337086 11.756474 11.961123 10.842037 9.137508 2.517170 2.514735 12.553766 11.242291 10.951480 10.879445 10.004614 11.604697 0.000000 0.3910865 0.1288940 0.1209503 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= 279 279 279 279 279 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 16140 LenP2D= 49724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.09D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1088.80772991021 -1088.96339301388 -0.155663103672 -1089.16368299179 -0.200289977904 -1088.08608702387 1.077595967913 -1089.36912293077 -1.283035906900 -1089.43566412198 -0.066541191209 -1089.43812847582 -0.002464353838 -1089.43823814829 -0.000109672466 -1089.43828269606 -0.000044547776 -1089.43835534987 -0.000072653809 -1089.43835361444 0.000001735437 -1089.43835637783 -0.000002763394 -1089.43835644194 -0.000000064113 -1089.43835656187 -0.000000119929 -1089.43835656605 -0.000000004177 -1089.43835656651 -0.000000000464 -1089.43835656653 -0.000000000020 -1089.43835656662 -0.000000000085 -1089.43835657 18 1.085628635989e+03 -6.881652932603e+03 2.535248536309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.70248346e-02 -5.39067083e-01 -2.55719867e-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 8 8 8 7 7 7 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 0.017949621 -0.018776714 -0.020421085 -0.025513916 0.028419110 0.000940792 0.020737839 -0.003011855 0.025931131 0.001060301 -0.000401002 0.000624130 -0.004638243 0.007674808 0.004420967 0.001163472 -0.003304012 0.003158018 -0.006789583 0.004157066 -0.017429222 -0.000339436 0.001824001 -0.004417156 -0.026081441 0.013387360 0.025018812 0.027840643 0.017124900 -0.001429199 0.011358041 -0.027106300 -0.005893577 -0.001423874 -0.010172577 0.002258631 -0.006170892 0.000745599 0.007635829 -0.013615455 -0.000972646 -0.017289785 0.004983380 0.012984771 -0.013709554 -0.014848166 0.007151749 -0.000125569 0.003642321 -0.016287744 0.004906160 0.008730162 0.006406197 0.015992557 0.009168784 -0.016442194 0.009050060 -0.009375954 0.002138467 -0.000069322 0.000755492 -0.009941168 0.001915475 0.005466910 0.011913192 -0.000998986 0.008544619 -0.007877835 -0.007828052 -0.008325965 -0.010747876 0.004022754 0.001876137 -0.006405139 0.001818645 -0.004545875 -0.000191198 0.006912345 0.001837270 0.001792345 0.004438834 0.001319072 -0.002671894 -0.005348918 -0.005056841 0.003291643 -0.013414089 0.003818370 0.003256374 0.004266928 0.000715338 0.004045707 0.007226707 -0.001104709 0.003851547 -0.005739375 0.004987748 -0.004557358 -0.000560874 -0.001535564 0.005449540 0.004963426 0.001232835 0.007222170 -0.001244960 0.007956056 0.002862311 -0.001778942 -0.001207807 0.002483016 -0.014819420 0.001645847 -0.007882641 -0.001029584 -0.003950041 0.003102426 -0.013513992 -0.009288507 0.001820899 0.002913768 -0.006107511 0.001655126 0.000132758 0.002169028 -0.005860598 0.001319543 0.005859204 0.003549394 -0.001174864 -0.001813421 -0.002895035 0.004851729 -0.004576445 0.004782079 0.000484017 -0.000762784 -0.006331877 -0.002929588 0.000444587 0.001716304 0.005718672 0.006149216 0.001787267 -0.001617414 -0.004339866 -0.004757706 0.001860842 0.028419110 0.009267853 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.46551332963 -1089.46557568532 -0.000062355696 -1089.46557404796 0.000001637362 -1089.46550406175 0.000069986213 -1089.46550462098 -0.000000559231 -1089.46550458809 0.000000032891 -1089.46550515321 -0.000000565119 -1089.46550522270 -0.000000069495 -1089.46550522371 -0.000000001003 -1089.46550522430 -0.000000000591 -1089.46550522433 -0.000000000032 -1089.46550522439 -0.000000000056 -1089.46550522 12 1.084114958476e+03 -6.801615420534e+03 2.496306538726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775094 -18.774190 -18.774087 -14.076859 -14.071898 -13.987104 -10.067554 -10.041374 -10.037746 -9.963268 -9.940187 -9.940156 -9.924728 -9.917829 -9.917267 -9.917264 -9.916743 -9.916365 -9.916052 -9.914223 -9.907455 -9.886361 -9.880859 -9.879184 -1.013068 -0.986968 -0.983944 -0.898580 -0.868601 -0.835092 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57.389779 57.397490 57.400119 57.382250 80.073997 80.074134 80.071961 105.844134 105.841124 105.839114 1.084114958476D+03 PT10022.700S 2017-04-20T06:35:55.000+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 49 O O O N N N 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 -0.162086 -0.197005 -0.209509 -0.191880 -0.356114 -0.039831 -0.050503 -0.399853 0.097707 0.461121 0.103045 -0.415074 -0.352733 0.176479 -0.757325 -0.388863 -0.376493 -0.327540 -0.316904 -0.258182 -0.258110 -0.742375 -0.744925 -0.243014 0.246055 0.232466 0.266746 0.249479 0.216146 0.249448 0.359518 0.223754 0.253425 0.236631 0.272271 0.252261 0.183504 0.231644 0.195443 0.212642 0.236281 0.235058 0.220600 0.239167 0.222750 0.217446 0.235727 0.223636 0.237867 0.00000 -13.98710 -10.06755 -10.04137 -10.03775 -9.96327 -9.94019 -9.94016 -9.92473 -9.91783 -9.91727 -9.91726 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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 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|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 1.13252 0.85911 0.97318 0.87394 1.25319 1.02498 1.09699 0.38860 0.30770 0.30360 1.13253 0.85913 0.97343 0.87238 1.06514 1.11775 1.19135 0.29549 0.30858 0.41004 1.13253 0.85915 0.97602 0.85715 1.14812 1.17999 1.04804 0.34872 0.40013 0.28043 1.15924 0.83092 0.82636 0.72410 1.01642 1.04696 1.01610 0.18453 0.24384 0.12504 1.15917 0.83102 0.83076 0.72761 1.02025 1.05439 1.05232 0.16024 0.29528 0.24247 1.15937 0.83096 0.82571 0.75405 0.89365 1.01572 1.10706 0.04946 0.18473 0.28155 1.17430 0.81369 0.71762 0.66910 0.85466 0.85632 0.89906 0.01237 -0.01874 0.03580 1.17430 0.81417 0.72530 0.65398 0.91468 0.92362 0.81667 0.15320 0.13700 0.07121 1.17454 0.81381 0.78548 0.33485 0.88431 0.78555 0.80378 0.08797 0.14526 0.06962 1.17442 0.81382 0.75075 0.42425 0.88180 0.88349 0.80225 -0.12966 -0.17049 0.16149 1.17456 0.81392 0.78937 0.29908 0.79952 0.86768 0.80465 0.08128 0.12650 0.12797 1.17436 0.81410 0.74015 0.64062 0.75098 0.90103 0.97511 0.03510 0.14985 0.17976 1.17433 0.81420 0.73309 0.63519 0.81717 0.88259 0.93379 0.02045 0.15765 0.20640 1.17445 0.81439 0.79474 0.13904 0.83911 0.82450 0.84191 0.09604 0.17590 0.10885 1.17422 0.81435 0.72237 0.70377 0.90775 0.89763 0.90859 0.20429 0.18265 0.20393 1.17437 0.81400 0.75161 0.55927 0.89398 0.94571 0.78028 0.05688 0.19495 0.20923 1.17437 0.81398 0.75105 0.57658 0.93318 0.89895 0.78584 0.17878 0.05133 0.20734 1.17436 0.81426 0.73465 0.61443 0.83028 0.89798 0.89273 0.11548 0.15048 0.10664 1.17436 0.81425 0.73378 0.62172 0.93638 0.85537 0.83024 0.16987 0.07477 0.12171 1.17441 0.81411 0.75463 0.53809 0.92408 0.90488 0.77582 0.16012 -0.01993 0.21570 1.17441 0.81410 0.75481 0.53412 0.90082 0.92779 0.77612 -0.01159 0.15488 0.21321 1.17426 0.81435 0.72702 0.68006 0.91754 0.92170 0.86599 0.21650 0.22573 0.12887 1.17426 0.81434 0.72719 0.67589 0.90632 0.87810 0.91984 0.19996 0.15793 0.21845 1.17442 0.81414 0.75588 0.54097 0.90899 0.91437 0.77873 0.06764 0.05937 0.22505 0.50998 0.25124 0.51209 0.25233 0.50818 0.22967 0.51052 0.24855 0.51333 0.26239 0.51615 0.25133 0.48055 0.15668 0.50987 0.26608 0.51073 0.25639 0.51036 0.25676 0.51200 0.20781 0.51590 0.23009 0.51320 0.29671 0.51787 0.27617 0.51289 0.29480 0.51677 0.25762 0.51558 0.25365 0.51551 0.25446 0.50941 0.28513 0.50910 0.26415 0.51179 0.26664 0.50931 0.28234 0.50919 0.26573 0.51237 0.28013 0.51544 0.25143 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 O O O N N N 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 -0.213821 -0.225812 -0.230282 -0.173504 -0.373522 -0.102252 -0.014198 -0.384146 0.114833 0.407889 0.115475 -0.361060 -0.374872 0.191087 -0.719560 -0.380286 -0.371406 -0.331286 -0.332455 -0.241916 -0.238666 -0.672000 -0.672281 -0.239590 0.238781 0.235576 0.262142 0.240931 0.224281 0.232518 0.362772 0.224051 0.232881 0.232880 0.280186 0.254007 0.190091 0.205960 0.192312 0.225604 0.230776 0.230029 0.205466 0.226753 0.221574 0.208344 0.225074 0.207506 0.233134 0.00000 9.05398841e-02 -3.77673167e-01 -1.89013893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2301 -0.9599 -0.4804 1.0978 -133.1408 -142.7659 -150.9810 6.7283 -8.0997 -4.1866 9.1551 -0.4700 -8.6851 6.7283 -8.0997 -4.1866 -54.8182 -47.8645 7.6591 -17.9912 -34.7665 17.6861 -35.1036 -2.1632 26.3699 4.4409 -8767.1165 -2126.1732 -1586.8745 197.1134 -176.9839 155.9409 0.4953 0.8615 -43.3646 -1963.2270 -1836.6983 -615.2031 -33.8447 -81.1957 -37.3958 0 -1089.4655052 4.853E-9 5.394E-5 6.8066174,-0.3494339,-6.4571835,5.0023505,-6.0219385,-3.1126148 C01 [X(C18H25N3O3)] 0.0905399 -0.3776732 -0.1890139 @ 0.000002704 0.000103220 0.000016913 0.000062537 0.000022404 -0.000016070 -0.000071990 -0.000096796 0.000060545 0.000053139 -0.000118214 0.000033391 0.000012116 0.000001606 0.000106801 -0.000003526 -0.000034769 -0.000066475 -0.000082569 -0.000055593 -0.000083409 0.000028520 0.000027355 -0.000039228 -0.000067973 -0.000222565 -0.000001589 0.000117633 0.000165110 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0.000005100 0.000004278 -0.000024817 0.000000275 0.000006942 -0.000000268 0.000007761 0.000002761 0.000022001 0.000005985 0.000017472 0.000026993 0.000006662 0.000002551 0.000001489 -0.000002790 0.000005919 0.000002653 -0.000002220 -0.000017195 -0.000005037 -0.000003718 -0.000012480 0.000001449 0.000011818 -0.000015024 -0.000027260 -0.000003215 0.000004238 0.000021348 -0.000007619 0.000012264 0.000016683 -0.000023895 0.000024595 0.000012038 -0.000001634 0.000001890 0.000004889 306.2108999999998 AuxInfo=1/0/N:15,22,23,8,18,19,24,20,21,16,17,13,12,10,11,9,14,7,5,6,4,2,1,3/E:(2,3)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:49O1O1O1NNNCCC3C3C3CCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s7;s2s5s7;s4;s6s12;s3s4s5;s8;s10;s10;s6;s6;s16;s17;s18;s19;s20s21;s8;s8;s12;s12;s13;s13;s5;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000014414 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2108999999998 0 1 AuxInfo=1/0/N:15,22,23,8,18,19,24,20,21,16,17,13,12,10,11,9,14,7,5,6,4,2,1,3/E:(2,3)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:49O1O1O1NNNCCC3C3C3CCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s7;s2s5s7;s4;s6s12;s3s4s5;s8;s10;s10;s6;s6;s16;s17;s18;s19;s20s21;s8;s8;s12;s12;s13;s13;s5;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24751.inp" -scrdir="/scratch/" chk=000014414-Freq.chk nprocshared=4 mem=3GB #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 000014414 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 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000065 0.093736 0.024673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.321439e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2131.7284077143 290 676 290 89 89 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2108999999998 AuxInfo=1/0/N:15,22,23,8,18,19,24,20,21,16,17,13,12,10,11,9,14,7,5,6,4,2,1,3/E:(2,3)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:49O1O1O1NNNCCC3C3C3CCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s7;s2s5s7;s4;s6s12;s3s4s5;s8;s10;s10;s6;s6;s16;s17;s18;s19;s20s21;s8;s8;s12;s12;s13;s13;s5;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785009 0.000000 4.662897 4.627439 0.000000 2.318563 4.123373 2.349561 0.000000 4.064107 2.307461 2.324613 2.384834 0.000000 4.348757 7.678143 4.544108 3.804905 5.864093 0.000000 2.452761 2.472469 4.211520 2.537113 2.494393 6.055767 0.000000 2.862632 2.901169 5.584732 3.795415 3.757096 6.834926 1.563083 0.000000 1.260555 3.729673 3.650510 1.414758 2.815249 4.561879 1.543052 2.541214 0.000000 3.220215 3.202202 4.845132 3.340250 3.298335 6.898176 1.568763 2.548014 2.526128 0.000000 3.717067 1.258711 3.644765 2.877119 1.401699 6.512197 1.539932 2.540555 2.565796 2.497836 0.000000 2.767011 5.604629 2.795889 1.492058 3.743376 2.475663 3.902943 5.011754 2.497824 4.561002 4.365264 0.000000 3.409099 6.225751 3.401892 2.524665 4.450873 1.478407 4.755429 5.581158 3.347162 5.738016 5.084692 1.548355 0.000000 3.623676 3.633710 1.257597 1.412455 1.407925 4.603106 2.958580 4.333515 2.498719 3.711895 2.521687 2.478646 3.272701 0.000000 3.296958 3.326290 5.793667 4.154140 4.110890 6.638385 2.610666 1.542259 3.098818 3.959847 3.097697 5.236661 5.371283 4.635621 0.000000 4.593092 3.092900 5.657929 4.554800 3.842789 8.240041 2.577364 3.206230 3.845727 1.419932 2.915843 5.857791 7.025243 4.602501 4.627842 0.000000 3.165054 4.579533 5.211700 3.545729 4.225575 6.654268 2.611861 3.529909 2.843914 1.417606 3.726346 4.386111 5.728269 4.211753 4.908465 2.443786 0.000000 5.706919 8.586414 5.145392 4.941930 6.703276 1.486509 7.241503 8.002178 5.817710 8.185084 7.489797 3.717080 2.486459 5.460246 7.622428 9.478373 8.041083 0.000000 4.220025 8.258079 5.739131 4.473436 6.707745 1.489181 6.354809 6.888074 4.827769 7.150533 7.099674 3.237558 2.471275 5.552374 6.686481 8.553678 6.768679 2.493838 0.000000 5.597159 4.412543 6.631950 5.617659 5.044631 9.195374 3.884402 4.465591 4.975729 2.457684 4.274949 6.784620 8.083861 5.686613 5.948343 1.411194 2.821113 10.483514 9.463498 0.000000 4.504194 5.555116 6.256099 4.838022 5.341483 7.810194 3.908458 4.704767 4.252108 2.456641 4.863443 5.567088 6.989669 5.375976 6.170788 2.819360 1.413450 9.208241 7.892052 2.438464 0.000000 6.511089 8.771578 4.739900 5.223561 6.679949 2.520908 7.683584 8.654838 6.361927 8.532069 7.696673 4.066135 3.155179 5.394656 8.373920 9.730225 8.419825 1.540512 3.820266 10.686402 9.511700 0.000000 5.342674 9.577764 6.791613 5.635016 7.948362 2.526458 7.553863 8.142005 6.017974 8.141127 8.378442 4.270328 3.790772 6.714750 8.080143 9.552512 7.533837 3.192523 1.540529 10.314494 8.484495 4.314851 0.000000 5.569606 5.495637 6.901204 5.742398 5.693148 9.012496 4.414429 5.095687 5.147127 2.847062 5.092538 6.667929 8.075626 6.023217 6.620924 2.451457 2.452876 10.368948 9.178414 1.413556 1.412002 10.593386 9.842520 0.000000 2.598851 3.945743 6.189356 4.136011 4.590286 6.860505 2.161858 1.103844 2.737463 2.724905 3.474342 5.145357 5.763313 4.943836 2.183648 3.524341 3.307956 8.127155 6.694414 4.568805 4.406575 8.902544 7.834345 4.946402 0.000000 3.907953 2.645324 6.188545 4.635621 4.115327 7.880711 2.162826 1.103831 3.476519 2.710527 2.738540 5.950639 6.589271 4.953568 2.180723 2.840529 3.873561 9.029976 7.979910 4.048995 4.830296 9.608585 9.221574 4.910808 1.785790 0.000000 3.759517 6.061763 2.452788 2.111405 3.971139 2.784274 4.577289 5.852916 3.339689 5.028293 4.837117 1.100430 2.179229 2.587988 6.170150 6.224517 4.774803 3.807272 3.794316 7.035099 5.794764 3.753388 4.572183 6.854881 6.039352 6.709480 0.000000 2.394388 6.092754 3.795783 2.098708 4.468397 2.674255 4.043396 5.023122 2.568086 4.496804 4.845024 1.101147 2.185184 3.335916 5.392799 5.873767 4.033447 4.110436 2.939439 6.681469 5.143387 4.675014 3.781066 6.380028 4.917863 5.995836 1.801007 0.000000 2.954178 5.927731 3.997545 2.694521 4.498599 2.161613 4.426920 4.966442 3.074243 5.592819 4.865248 2.186470 1.115508 3.577048 4.551553 6.881276 5.710630 3.091623 2.593668 8.026849 7.052643 4.026479 4.099677 8.108767 5.124432 6.012995 3.089867 2.588069 0.000000 4.203933 6.138849 2.915456 2.828824 4.234000 2.120764 5.085260 5.981419 3.866143 6.143230 5.080515 2.169604 1.104054 3.082855 5.665337 7.318169 6.305685 2.512206 3.376021 8.427868 7.568038 2.753622 4.630609 8.544510 6.342436 6.913266 2.446268 3.081971 1.789671 0.000000 5.080168 2.510027 2.501640 3.293165 1.025333 6.523916 3.422827 4.577608 3.836757 4.113593 2.080025 4.529443 5.128323 2.063652 4.828075 4.401331 5.088924 7.206448 7.491100 5.531207 6.091328 7.009027 8.730912 6.288129 5.488193 4.785453 4.600926 5.347419 5.241801 4.720316 0.000000 4.075492 4.108403 6.895663 5.216276 5.176198 7.476490 3.554096 2.180021 4.085914 4.727571 4.084468 6.230136 6.288974 5.740138 1.104678 5.260231 5.637836 8.442383 7.373637 6.499997 6.810854 9.291950 8.742397 7.193134 2.516352 2.512024 7.201696 6.296594 5.384181 6.625051 5.848948 0.000000 2.748944 4.039707 5.524308 3.753846 4.246131 5.705445 2.898518 2.201744 2.793412 4.327589 3.523721 4.590204 4.521310 4.439939 1.104617 5.249418 5.049200 6.668846 5.680033 6.551842 6.395007 7.530081 7.097749 7.051744 2.541542 3.108258 5.598722 4.720489 3.604386 4.896046 5.035343 1.780014 0.000000 4.016469 2.769910 5.519880 4.299215 3.720009 6.905263 2.897338 2.202599 3.523764 4.316215 2.792009 5.481382 5.540997 4.447496 1.104827 4.811447 5.437080 7.749649 7.159314 6.195562 6.693823 8.356686 8.613805 7.024226 3.111062 2.540269 6.317885 5.840475 4.791028 5.618965 4.248701 1.780472 1.799650 0.000000 5.078331 2.370469 5.797643 4.907675 3.710222 8.661485 2.762381 3.165735 4.228152 2.183807 2.636939 6.324306 7.346503 4.748404 4.395231 1.095482 3.439521 9.811584 9.046759 2.172089 3.914806 10.038352 10.158395 3.439891 3.748557 2.543217 6.718502 6.482135 7.131070 7.519046 4.101659 4.977432 5.173692 4.371414 0.000000 2.469960 5.106830 5.029398 3.115524 4.415327 5.761571 2.832376 3.729749 2.457215 2.188578 4.085595 3.653133 4.974417 4.081732 4.911412 3.443424 1.094285 7.192891 5.769957 3.914939 2.165872 7.668650 6.473907 3.434811 3.371680 4.336819 4.121230 3.112058 4.978967 5.680301 5.359609 5.664884 4.811419 5.533700 4.356047 0.000000 5.858077 8.464718 5.392854 5.180711 6.736585 2.163287 7.296031 7.906365 5.954111 8.408725 7.459404 4.179613 2.712227 5.632840 7.318646 9.669992 8.426144 1.119493 2.954139 10.775744 9.678638 2.190120 3.905203 10.786648 8.099000 8.924251 4.443009 4.661912 2.982641 2.554867 7.198112 8.076696 6.342907 7.373759 9.895515 7.626124 0.000000 6.370386 9.593675 6.174361 5.848652 7.736948 2.102991 8.113337 8.817423 6.637464 8.999066 8.475835 4.529417 3.401091 6.472731 8.445841 10.332779 8.736241 1.105245 2.548896 11.288342 9.852080 2.163479 2.750160 11.077678 8.840420 9.873855 4.606848 4.718029 3.914076 3.590307 8.275249 9.207435 7.446578 8.655326 10.724639 7.816930 1.781185 0.000000 4.644014 8.567542 6.355218 5.082200 7.173894 2.161269 6.772689 7.103677 5.308861 7.729016 7.486533 4.018631 2.956028 6.123700 6.673163 9.116022 7.475368 2.691638 1.119196 10.110997 8.665758 4.201496 2.188929 9.918363 6.923346 8.204979 4.678543 3.827444 2.738747 3.723883 7.936203 7.252106 5.600844 7.134503 9.522688 6.508221 2.748491 2.650333 0.000000 3.255970 7.603468 5.574732 3.922153 6.223784 2.108849 5.532202 6.001631 4.023270 6.258272 6.444978 2.869293 2.505338 5.168308 5.930305 7.673406 5.832941 3.406098 1.106320 8.554942 6.957046 4.619454 2.166934 8.250094 5.712261 7.090789 3.626550 2.307869 2.412957 3.576627 7.096147 6.595863 4.967852 6.515480 8.208924 4.818747 3.794175 3.622681 1.778936 0.000000 6.622112 4.806114 7.400218 6.571273 5.712131 10.219804 4.747426 5.202591 5.956272 3.445610 4.919913 7.790823 9.067593 6.500074 6.630158 2.170835 3.916714 11.476500 10.525984 1.095636 3.434366 11.630148 11.398984 2.180173 5.381649 4.599083 8.008305 7.741701 9.000502 9.348707 6.053373 7.105893 7.341001 6.781698 2.490800 5.010531 11.740953 12.309130 11.156340 9.625570 0.000000 4.916711 6.587435 6.793827 5.354051 6.175375 7.904625 4.782259 5.564420 4.855822 3.444182 5.813137 5.823409 7.269304 6.011969 6.981972 3.914980 2.172367 9.326311 7.886843 3.434498 1.095659 9.644153 8.285059 2.178586 5.133312 5.787853 5.983044 5.247257 7.405127 7.931361 6.947020 7.605563 7.089333 7.577894 5.010440 2.480649 9.893302 9.870544 8.724022 6.963083 4.344901 0.000000 7.522558 9.603034 5.583882 6.236526 7.536621 3.472169 8.656980 9.584216 7.369116 9.564386 8.584246 5.140976 4.126673 6.311228 9.195568 10.738216 9.501722 2.188171 4.638231 11.722675 10.604516 1.106198 5.037591 11.667443 9.868457 10.530191 4.833666 5.764621 4.886042 3.617877 7.778185 10.084642 8.338385 9.115501 10.995172 8.762192 2.502350 2.510911 4.840616 5.531883 12.647543 10.747376 0.000000 6.720657 9.164994 4.927056 5.417159 6.991558 2.782774 7.941855 9.016701 6.592815 8.608467 8.033621 4.141583 3.582210 5.631685 8.908229 9.810786 8.338706 2.182147 3.990276 10.649373 9.313938 1.103880 4.157798 10.429074 9.196839 9.963232 3.619596 4.617016 4.577328 3.373692 7.347046 9.854869 8.091018 8.956278 10.217215 7.563131 3.106411 2.496760 4.591176 4.748990 11.606628 9.340255 1.796554 0.000000 6.205427 7.918327 3.799108 4.622362 5.791249 2.816691 7.053014 8.092855 5.856442 7.927585 6.892274 3.691637 2.900685 4.558902 7.827240 9.044237 7.950933 2.206623 4.271749 10.034067 9.063410 1.105314 5.010230 10.048571 8.456292 8.983885 3.317984 4.510058 3.799861 2.185480 6.029505 8.795273 7.075733 7.700622 9.279294 7.309138 2.585145 3.100898 4.680186 4.880628 10.930222 9.298795 1.784930 1.784880 0.000000 5.598669 10.091655 7.681085 6.288851 8.634179 3.476286 7.951884 8.375014 6.453624 8.503139 8.916997 5.031512 4.602497 7.476435 8.311461 9.920810 7.835506 4.161952 2.187351 10.645996 8.741249 5.379402 1.106151 10.121937 7.939708 9.455064 5.454618 4.389076 4.706736 5.519588 9.474485 8.861774 7.320631 8.951941 10.556452 6.751326 4.727869 3.654704 2.509452 2.502395 11.738168 8.484280 6.055920 5.255935 6.071774 0.000000 5.315081 9.496918 6.532795 5.446795 7.780272 2.780118 7.423806 8.164843 5.908658 7.821391 8.260351 4.041316 3.940635 6.502271 8.299033 9.209371 7.082532 3.617506 2.182459 9.857748 7.912529 4.432742 1.103906 9.282913 7.845357 9.206404 4.157330 3.456837 4.441391 4.782612 8.560658 9.027992 7.396012 8.834920 9.893399 6.026282 4.508931 3.306659 3.106292 2.511985 10.941970 7.625100 5.256807 4.029387 5.056086 1.796714 0.000000 6.298898 10.325144 7.230678 6.362652 8.591803 2.831759 8.427129 9.049633 6.884537 9.074437 9.133982 4.945692 4.267120 7.312099 8.892687 10.475722 8.513741 2.955077 2.206235 11.264977 9.473048 3.985782 1.105138 10.817825 8.809380 10.133677 5.112320 4.632078 4.662037 4.917185 9.300238 9.567712 7.882581 9.348192 11.044816 7.472150 3.686490 2.177797 2.573037 3.103377 12.341106 9.278805 4.510222 3.818647 4.864168 1.784418 1.785657 0.000000 6.579139 6.495883 7.824192 6.758594 6.708662 9.923236 5.509789 6.147042 6.208622 3.942538 6.150441 7.607175 9.052355 7.017251 7.681064 3.444851 3.446092 11.287298 10.064353 2.182578 2.180804 11.475154 10.627881 1.095477 5.945887 5.907453 7.722721 7.272785 9.128324 9.533151 7.249146 8.208781 8.122851 8.092117 4.344311 4.337086 11.756474 11.961122 10.842037 9.137508 2.517169 2.514734 12.553766 11.242290 10.951480 10.879446 10.004613 11.604697 0.000000 C18H25N3O3 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 0 306.2108999999998 AuxInfo=1/0/N:15,22,23,8,18,19,24,20,21,16,17,13,12,10,11,9,14,7,5,6,4,2,1,3/E:(2,3)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,22.1,23.1,24.1/rA:49O1O1O1NNNCCC3C3C3CCC3CC3C3CCC3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s4s7;s7;s2s5s7;s4;s6s12;s3s4s5;s8;s10;s10;s6;s6;s16;s17;s18;s19;s20s21;s8;s8;s12;s12;s13;s13;s5;s15;s15;s15;s16;s17;s18;s18;s19;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3910865 0.1288940 0.1209503 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= 18915 NPrTT= 95845 LenC2= 16140 LenP2D= 49724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 8.09D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 278 278 278 278 278 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1088.84649460433 -1088.97580416501 -0.129309560687 -1089.19234820974 -0.216544044727 -1087.99272482181 1.199623387928 -1089.39048742056 -1.397762598751 -1089.46162509403 -0.071137673471 -1089.46528051015 -0.003655416113 -1089.46550474107 -0.000224230926 -1089.46555728838 -0.000052547306 -1089.46553324676 0.000024041623 -1089.46553558020 -0.000002333447 -1089.46553457926 0.000001000945 -1089.46553889745 -0.000004318189 -1089.46553918790 -0.000000290458 -1089.46553919489 -0.000000006989 -1089.46553919579 -0.000000000893 -1089.46553919597 -0.000000000186 -1089.46553919604 -0.000000000063 -1089.46553920 18 1.084114613874e+03 -6.801615333471e+03 2.496306772688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274912 IEndB= 274912 NGot= 402653184 MDV= 402479303 LenX= 402479303 LenY= 402394762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.79D-14 1.00D-09 XBig12= 3.69D+02 7.56D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.79D-14 1.00D-09 XBig12= 1.58D+02 2.36D+00. 147 vectors produced by pass 2 Test12= 1.79D-14 1.00D-09 XBig12= 4.17D-01 7.49D-02. 147 vectors produced by pass 3 Test12= 1.79D-14 1.00D-09 XBig12= 2.54D-04 1.46D-03. 91 vectors produced by pass 4 Test12= 1.79D-14 1.00D-09 XBig12= 4.18D-08 1.43D-05. 8 vectors produced by pass 5 Test12= 1.79D-14 1.00D-09 XBig12= 5.24D-12 2.58D-07. 3 vectors produced by pass 6 Test12= 1.79D-14 1.00D-09 XBig12= 1.86D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 690 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.993 -1.788 214.592 1.389 -2.434 184.639 435.086 27.289 405.137 -12.243 11.181 344.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9078S 2017-04-20T07:17:13.000+02:00 -18.77508 -18.77418 -18.77408 -14.07686 -14.07190 -13.98710 -10.06755 -10.04136 -10.03774 -9.96327 -9.94019 -9.94016 -9.92473 -9.91783 -9.91727 -9.91727 -9.91674 -9.91637 -9.91605 -9.91422 -9.90746 -9.88637 -9.88087 -9.87918 -1.01306 -0.98696 -0.98394 -0.89858 -0.86859 -0.83509 -0.79768 -0.75796 -0.70180 -0.68777 -0.68538 -0.68465 -0.66318 -0.64983 -0.62339 -0.60766 -0.58710 -0.56269 -0.55783 -0.55317 -0.54900 -0.52189 -0.50795 -0.49841 -0.48223 -0.45168 -0.44162 -0.43438 -0.42444 -0.42236 -0.41254 -0.40758 -0.40176 -0.40081 -0.39738 -0.39276 -0.39173 -0.38685 -0.37891 -0.37579 -0.37117 -0.36082 -0.35196 -0.34972 -0.33948 -0.33560 -0.33106 -0.32856 -0.31840 -0.31446 -0.31195 -0.31032 -0.30748 -0.30531 -0.30293 -0.29189 -0.28840 -0.26686 -0.26331 -0.25519 -0.25183 -0.23634 -0.23239 -0.22504 -0.16107 -0.10084 -0.06442 -0.05046 -0.04491 -0.00942 0.04875 0.06621 0.07219 0.08004 0.08364 0.08749 0.09399 0.09816 0.10027 0.11032 0.11191 0.11699 0.11946 0.12291 0.12454 0.12895 0.13184 0.13671 0.14081 0.14945 0.15265 0.15434 0.15858 0.16180 0.16719 0.17063 0.17324 0.17674 0.17930 0.18047 0.18395 0.18744 0.19104 0.19174 0.19414 0.20003 0.20504 0.21150 0.21494 0.21922 0.22670 0.22900 0.23607 0.24242 0.25438 0.25709 0.26004 0.26560 0.26915 0.26980 0.27822 0.28231 0.28929 0.29486 0.29968 0.30150 0.30762 0.30999 0.31605 0.32603 0.33607 0.33848 0.33965 0.34753 0.34986 0.36258 0.36875 0.37722 0.38183 0.38214 0.38620 0.38986 0.39697 0.40368 0.40661 0.41145 0.41516 0.42105 0.42464 0.43170 0.43564 0.44472 0.45429 0.45747 0.46213 0.47184 0.48155 0.48710 0.49157 0.49490 0.50995 0.51978 0.52275 0.53327 0.54940 0.55576 0.55906 0.57651 0.58264 0.59420 0.61399 0.61935 0.62512 0.63708 0.65018 0.66898 0.68500 0.69754 0.70678 0.71653 0.74883 0.75415 0.75659 0.76745 0.78991 0.80732 0.81969 0.82551 0.85500 0.85957 0.86491 0.87673 0.88965 0.89607 0.90480 0.91430 0.92133 0.92919 0.93722 0.94662 0.95386 0.97601 0.97973 0.99217 0.99633 1.00261 1.01065 1.03536 1.04202 1.05547 1.06532 1.07652 1.08719 1.09742 1.10337 1.11222 1.11875 1.13024 1.13752 1.14038 1.15146 1.17339 1.17785 1.20024 1.20912 1.22080 1.24372 1.24820 1.29224 1.31563 1.34196 1.36860 1.40036 1.41284 1.42582 1.42667 1.50665 1.52536 1.56228 1.67567 1.73517 1.80620 22.29651 22.35381 22.47147 22.49371 22.50488 22.54195 22.55174 22.56078 22.56389 22.58616 22.62908 22.64267 22.64736 22.65247 22.67396 22.68064 22.71577 22.77357 31.45422 31.50099 31.54256 41.52233 41.55329 41.58329 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 O O O N N N 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 -0.213804 -0.225883 -0.230288 -0.173842 -0.373828 -0.102223 -0.014519 -0.384150 0.115085 0.407917 0.115869 -0.361077 -0.375331 0.191505 -0.719655 -0.380331 -0.371340 -0.331143 -0.332373 -0.241905 -0.238637 -0.672091 -0.672415 -0.239595 0.238797 0.235567 0.262145 0.241001 0.224323 0.232662 0.362790 0.224074 0.232907 0.232904 0.280149 0.253958 0.190094 0.205954 0.192323 0.225603 0.230762 0.230024 0.205475 0.226770 0.221612 0.208367 0.225107 0.207546 0.233140 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 O O O N N N C C C C C C C C C C C C C C C C C C -0.213804 -0.225883 -0.230288 -0.173842 -0.011037 -0.102223 -0.014519 0.090214 0.115085 0.407917 0.115869 0.142069 0.081654 0.191505 -0.029771 -0.100182 -0.117382 0.064905 0.085553 -0.011143 -0.008613 -0.018234 -0.031395 -0.006455 0.00000 9.64513054e-02 3.90067020e-01 1.58832613e-01 2.67993443e+02 -1.78768911e+00 2.14592104e+02 1.38884832e+00 -2.43413535e+00 1.84639353e+02 -3.0022 -0.0005 -0.0004 0.0005 6.1796 8.2867 18.6224 25.9946 31.8230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4912 25.6446 31.6908 35.5433 40.9447 64.7964 79.4758 91.1221 96.1467 109.7346 115.5283 150.4937 157.3914 166.6674 180.7743 209.9516 212.1677 223.4475 239.5305 279.9140 290.9040 295.5813 302.8817 315.4622 336.9605 346.8521 376.9206 401.1355 403.0989 406.3909 436.0350 447.4197 469.1193 507.7037 522.4132 541.7905 604.9889 614.4771 654.5872 672.3696 690.4752 703.1012 704.6960 712.2651 744.0715 760.0558 762.4510 772.9609 783.0683 796.3164 805.4295 852.9060 857.8431 910.4871 917.3811 929.0771 956.2898 976.4978 985.6263 990.1281 991.5050 1002.7593 1031.6716 1037.4813 1052.5926 1076.4919 1078.6557 1080.6283 1086.3148 1092.2116 1093.1333 1125.4180 1134.5339 1146.0016 1155.3033 1175.8532 1180.5503 1208.0089 1211.1770 1217.1415 1268.4716 1283.6183 1291.0905 1296.6148 1303.6177 1322.6656 1328.6169 1331.7259 1341.7852 1358.8200 1362.7375 1373.0456 1376.9537 1379.8446 1387.5447 1390.0728 1390.7096 1391.2306 1436.0684 1439.9146 1447.1502 1462.6902 1464.2620 1473.4940 1480.4957 1481.2381 1482.8549 1486.8659 1487.2132 1488.7184 1492.2144 1581.0410 1589.8643 1605.7617 1638.8104 1653.5784 2857.6318 2867.0449 2901.8470 2982.5240 2983.2717 2986.9799 3023.5036 3026.0720 3032.2099 3052.5376 3058.8719 3074.4160 3074.8013 3076.2506 3082.0409 3091.1087 3091.4361 3099.8597 3127.6678 3129.9068 3135.7549 3147.5858 3156.5656 3168.2901 3518.3099 3.9606 4.5657 3.8086 4.1595 7.2814 3.3227 2.6335 2.3689 3.5982 2.8195 2.7571 7.6378 2.9598 2.5989 5.8166 1.4612 1.3705 2.8609 1.8289 2.4098 1.9791 2.1177 2.7209 3.2901 4.8036 3.5270 5.8252 3.0090 3.3400 6.4058 4.1280 3.5428 3.2504 4.0545 4.5906 5.2870 7.1199 6.3158 3.1670 2.9897 5.4991 2.8273 3.3362 5.1473 2.2323 1.3706 1.6846 1.7976 1.3889 1.1333 1.3302 2.7769 1.3850 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