Gaussian 09 GINC-KIMIK2070 CBGUSER 000217725 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:10,11,18,9,6,7,25,23,24,21,22,17,14,15,19,13,5,20,16,12,8,4,3,1,2/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:53O1ONNCCCC3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s4s5;s5;s6;s7;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10993.inp" -scrdir="/scratch/" chk=000217725.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000217725 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 8 16 19 5 6 7 8 12 40 8 9 26 10 27 28 11 29 30 31 32 33 34 35 36 37 38 39 13 14 15 18 17 41 16 42 17 43 44 45 46 20 47 48 21 22 23 49 24 50 25 51 25 52 53 1.2184 1.3791 1.4608 1.495 1.5001 1.4936 1.4005 1.4352 1.0264 1.5514 1.5279 1.1285 1.529 1.1134 1.1121 1.5291 1.1139 1.1152 1.1022 1.0931 1.1004 1.0955 1.096 1.0975 1.0958 1.095 1.1011 1.4258 1.4026 1.3925 1.4952 1.3979 1.0979 1.4095 1.0882 1.3964 1.0844 1.0999 1.0997 1.0995 1.5042 1.1068 1.1055 1.4032 1.4012 1.3971 1.0879 1.3976 1.0919 1.3991 1.0887 1.3983 1.0888 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 8 8 12 3 3 3 8 8 9 3 3 3 10 10 27 3 3 3 11 11 29 1 1 4 5 5 5 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 4 4 13 12 12 15 12 12 17 13 13 16 2 2 15 14 14 16 13 13 13 44 44 45 2 2 2 20 20 47 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 19 6 7 7 12 40 40 8 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 4 5 5 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 14 14 15 18 18 17 41 41 16 42 42 15 17 17 16 43 43 44 45 46 45 46 46 20 47 48 47 48 48 21 22 22 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 117.4515 111.307 115.1733 113.6893 125.6236 117.6715 115.995 109.3449 116.8204 106.5155 109.3243 106.1067 108.175 110.2572 108.1393 112.4925 109.1682 110.0564 106.597 117.5554 108.1947 105.8862 109.2236 109.3137 106.0522 123.1341 122.5492 114.1701 111.7267 111.7999 110.9201 107.9632 105.9729 108.2059 110.8073 112.0054 111.2974 107.6177 107.6974 107.208 110.7857 112.1942 111.4126 107.4176 107.2258 107.5698 118.9543 121.0707 119.964 119.1378 121.5952 119.2669 120.9238 119.9551 119.1191 119.763 121.3953 118.8409 112.4118 125.9455 121.6426 118.566 119.2749 122.1591 111.7896 111.4303 112.1971 108.1698 106.4186 106.5306 105.3817 108.5432 108.1861 111.3349 112.5823 110.5588 119.0636 120.8884 120.0387 119.7618 120.4405 119.7977 119.8842 119.4694 120.6436 120.239 119.8126 119.9482 120.1616 119.8015 120.0369 119.9135 120.0141 120.0724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 12 12 40 40 8 8 40 40 3 3 9 9 26 26 3 3 3 8 8 8 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 14 14 4 4 13 13 12 12 18 18 12 12 12 15 15 15 12 12 41 41 13 13 42 42 2 2 15 15 2 2 47 47 48 48 19 19 22 22 19 19 21 21 20 20 49 49 20 20 50 50 21 21 51 51 22 22 52 52 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 15 17 20 47 48 8 9 26 8 9 26 10 27 28 10 27 28 11 29 30 11 29 30 1 5 1 5 13 14 13 14 1 4 1 4 1 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 18 15 18 17 41 17 41 16 42 16 42 44 45 46 44 45 46 16 43 16 43 2 17 2 17 14 43 14 43 21 22 21 22 21 22 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 53 -178.7625 1.32 -178.802 -59.4432 60.5613 -167.1322 68.0835 -52.8786 61.5816 -63.2028 175.8352 160.5305 41.2423 -76.2076 -67.4257 173.2861 55.8362 77.8371 -46.3872 -159.7258 -52.3023 -176.5266 70.1347 5.1223 -179.1815 175.0467 -9.2571 163.0028 -18.2047 -7.0712 171.7213 -136.2652 48.0103 -7.2257 177.0497 109.2173 -66.5072 53.6618 -67.4658 171.6611 -71.133 167.7394 46.8663 173.7446 52.6171 -68.2561 -169.2072 70.6075 -49.3939 -50.5463 -170.7317 69.267 66.1227 -54.0627 -174.064 178.6596 58.6165 -62.0595 -57.6334 -177.6765 61.6475 57.9936 -62.0495 177.2745 178.1951 -1.6733 -0.6111 179.5204 -178.4474 2.065 0.3331 -179.1545 0.4383 -179.8799 -179.6901 -0.0083 -54.2682 66.9085 -173.7325 125.8635 -112.9598 6.3992 0.1177 -179.8168 179.6095 -0.325 -179.9082 0.0133 0.4018 -179.6767 179.615 -0.4526 -0.2954 179.637 -156.5031 24.6071 86.0096 -92.8802 -38.7933 142.3169 -178.6436 1.4165 0.2558 -179.6841 178.919 -1.6866 0.0399 179.4344 -0.2991 179.8561 179.6412 -0.2036 -0.294 179.751 -179.6813 0.3638 0.0463 -179.866 179.8909 -0.0214 0.2516 -179.8362 -179.7936 0.1186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 15942 LenP2D= 48490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.07D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00317 0.00382 0.00403 0.00438 0.00508 0.00738 0.00793 0.00887 0.01095 0.01169 0.01441 0.01504 0.01524 0.01710 0.01883 0.01960 0.01964 0.02040 0.02064 0.02066 0.02080 0.02087 0.02091 0.02097 0.02106 0.02108 0.02112 0.02116 0.02117 0.02125 0.02129 0.03457 0.03598 0.03649 0.04196 0.04640 0.05311 0.05375 0.05412 0.05457 0.05477 0.05587 0.05661 0.05716 0.05813 0.06363 0.07073 0.07110 0.07230 0.07406 0.09320 0.10069 0.11341 0.12927 0.13347 0.13867 0.14857 0.15770 0.15898 0.15936 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16011 0.16014 0.16028 0.16030 0.16053 0.16135 0.16155 0.19664 0.19992 0.20999 0.21843 0.21999 0.22000 0.22369 0.22517 0.22689 0.23173 0.23487 0.23758 0.23939 0.24634 0.24933 0.24975 0.25089 0.25427 0.25961 0.26981 0.28736 0.29373 0.29576 0.30193 0.30752 0.32056 0.32131 0.32234 0.32297 0.32380 0.32665 0.32932 0.33066 0.33219 0.33427 0.33596 0.33677 0.33683 0.33741 0.33773 0.33927 0.33988 0.34090 0.34146 0.34215 0.34286 0.34496 0.34630 0.34953 0.34969 0.34990 0.35037 0.35048 0.35074 0.35369 0.35479 0.36420 0.37503 0.39976 0.40853 0.41647 0.41770 0.42919 0.43503 0.44222 0.44955 0.45388 0.45637 0.45825 0.45893 0.46279 0.47321 0.48525 0.52574 0.87951 RFO step: Lambda=-8.23573182D-08. 1 2 3 0.00186173 0.00000170 0.00000000 0.00000107 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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 2.40046 2.66178 2.77408 2.82369 2.80903 2.82356 2.61005 2.68270 1.96161 2.95803 2.92400 2.09857 2.91198 2.09109 2.10787 2.92997 2.08979 2.09420 2.08546 2.08712 2.08358 2.08855 2.08766 2.08884 2.09010 2.08842 2.08272 2.70911 2.67735 2.65975 2.87107 2.66735 2.06400 2.67558 2.06913 2.67221 2.06683 2.09472 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2.66187 2.77415 2.82376 2.80897 2.82354 2.61003 2.68262 1.96161 2.95803 2.92391 2.09853 2.91204 2.09106 2.10785 2.93006 2.08979 2.09418 2.08549 2.08713 2.08357 2.08857 2.08769 2.08887 2.09011 2.08845 2.08274 2.70915 2.67736 2.65979 2.87114 2.66736 2.06402 2.67559 2.06914 2.67227 2.06684 2.09474 2.09438 2.08293 2.86752 2.10169 2.09746 2.67817 2.67539 2.66952 2.07433 2.67074 2.06692 2.67257 2.07080 2.67226 2.07116 2.07080 2.04399 2.00825 2.02516 2.01443 2.26266 1.91686 2.10340 1.92742 2.05930 1.84461 1.91935 1.82632 1.86987 1.96942 1.86942 1.95793 1.89676 1.90597 1.85986 2.04943 1.87092 1.88348 1.91325 1.88600 1.85104 2.20310 2.12632 1.95270 1.94989 1.93448 1.89978 1.90391 1.86970 1.90450 1.91898 1.95780 1.92993 1.87609 1.89069 1.88827 1.90542 1.94869 1.96145 1.87418 1.88463 1.88640 2.05850 2.13267 2.09201 2.07203 2.11120 2.09995 2.10591 2.07172 2.10555 2.11772 2.10082 2.06465 2.01069 2.18171 2.09078 2.08792 2.07276 2.12251 1.95210 1.95112 1.93473 1.87268 1.87401 1.87527 1.90074 1.90215 1.91990 1.92713 1.92972 1.88406 2.08193 2.11944 2.08129 2.10361 2.09187 2.08770 2.09816 2.07599 2.10893 2.09547 2.09152 2.09617 2.10108 2.08899 2.09312 2.08671 2.09748 2.09899 3.13085 -0.01456 -3.09562 -0.99224 1.07016 -2.47938 1.57601 -0.51359 1.37616 -0.85163 -2.94124 2.80563 0.71907 -1.31580 -1.04545 -3.13201 1.11630 1.55607 -0.60501 -2.59206 -0.86905 -3.03012 1.26602 0.00482 3.09719 3.12130 -0.06951 3.13510 -0.00375 0.02093 -3.11792 -2.83522 0.35310 -0.53259 2.65574 1.47048 -1.62438 1.08605 -1.04128 -3.13599 -1.14559 3.01027 0.91556 -3.12077 1.03509 -1.05961 -3.05141 1.14518 -0.96437 -0.98071 -3.06731 1.10632 1.04165 -1.04495 3.12868 3.13281 1.06325 -1.05984 -1.01083 -3.08038 1.07971 0.99904 -1.07052 3.08958 -3.13860 0.00361 0.00031 -3.14066 3.13719 -0.00259 -0.00161 -3.14139 0.00040 3.13958 3.14138 -0.00262 -1.04884 1.05165 -3.13972 2.09338 -2.08932 0.00250 0.00217 -3.13733 -3.14127 0.00242 3.13815 0.00016 -0.00108 -3.13907 -3.13906 0.00038 -0.00144 3.13799 -2.73702 0.43997 1.45823 -1.64796 -0.62562 2.55137 -3.09555 0.04893 0.01143 -3.12728 3.10091 -0.05629 -0.00530 3.12068 -0.00842 -3.14144 3.13030 -0.00272 -0.00386 3.13684 -3.12954 0.01116 -0.00082 -3.13665 3.13219 -0.00365 0.00693 -3.14043 -3.13376 0.00207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.009577 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.976441e-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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 8 16 19 5 6 7 8 12 40 8 9 26 10 27 28 11 29 30 31 32 33 34 35 36 37 38 39 13 14 15 18 17 41 16 42 17 43 44 45 46 20 47 48 21 22 23 49 24 50 25 51 25 52 53 1.2703 1.4086 1.468 1.4942 1.4865 1.4942 1.3812 1.4196 1.038 1.5653 1.5473 1.1105 1.541 1.1066 1.1154 1.5505 1.1059 1.1082 1.1036 1.1045 1.1026 1.1052 1.1047 1.1054 1.106 1.1051 1.1021 1.4336 1.4168 1.4075 1.5193 1.4115 1.0922 1.4159 1.0949 1.4141 1.0937 1.1085 1.1083 1.1022 1.5174 1.1122 1.1099 1.4172 1.4157 1.4126 1.0977 1.4133 1.0938 1.4143 1.0958 1.4141 1.096 1.0958 -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 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 16 5 5 6 8 8 12 3 3 3 8 8 9 3 3 3 10 10 27 3 3 3 11 11 29 1 1 4 5 5 5 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 4 4 13 12 12 15 12 12 17 13 13 16 2 2 15 14 14 16 13 13 13 44 44 45 2 2 2 20 20 47 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 2 3 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 25 25 25 19 6 7 7 12 40 40 8 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 4 5 5 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 14 14 15 18 18 17 41 41 16 42 42 15 17 17 16 43 43 44 45 46 45 46 46 20 47 48 47 48 48 21 22 22 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 117.1104 115.0522 116.0364 115.4202 129.6446 109.8271 120.5142 110.4399 117.9934 105.6958 109.9644 104.6355 107.1269 112.8475 107.1039 112.1814 108.6678 109.2082 106.563 117.4246 107.1895 107.9112 109.6302 108.0617 106.0547 126.2306 121.8241 111.8836 111.7236 110.8403 108.8347 109.0831 107.1335 109.125 109.9458 112.1751 110.5824 107.4903 108.3292 108.1879 109.1769 111.647 112.3866 107.3827 107.9811 108.0797 117.9375 122.1983 119.8641 118.7191 120.9597 120.3212 120.659 118.7029 120.6381 121.335 120.3699 118.295 115.2032 125.0019 119.7946 119.6282 118.7628 121.6088 111.8501 111.7877 110.8541 107.2949 107.3725 107.4454 108.9027 108.9868 109.9999 110.417 110.5644 107.9507 119.2803 121.4388 119.2505 120.5271 119.8562 119.6165 120.2146 118.9448 120.8344 120.0615 119.8354 120.1013 120.383 119.6901 119.9269 119.5597 120.1761 120.2633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 16 16 16 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 12 12 40 40 8 8 40 40 3 3 9 9 26 26 3 3 3 8 8 8 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 14 14 4 4 13 13 12 12 18 18 12 12 12 15 15 15 12 12 41 41 13 13 42 42 2 2 15 15 2 2 47 47 48 48 19 19 22 22 19 19 21 21 20 20 49 49 20 20 50 50 21 21 51 51 22 22 52 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 16 16 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 8 8 8 8 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-60.7586 -174.8391 65.6116 -55.2594 -56.2047 -175.7541 63.3749 59.6662 -59.8831 179.2459 179.4647 60.8882 -60.7513 -57.9487 -176.5252 61.8353 57.2118 -61.3647 176.9957 -179.8337 0.208 0.0094 -179.9489 179.7515 -0.1474 -0.0847 -179.9837 0.0295 179.8822 179.9881 -0.1592 -59.9722 60.374 -179.7738 120.0702 -119.5837 0.2685 0.1204 -179.7481 -179.9826 0.1488 179.7953 0.006 -0.0603 -179.8496 -179.8481 0.0166 -0.0808 179.7839 -156.9284 25.0913 83.4406 -94.5397 -35.9585 146.0612 -177.3698 2.7952 0.6552 -179.1799 177.6772 -3.2153 -0.3037 178.8038 -0.4826 -179.9921 179.3529 -0.1567 -0.2204 179.7286 -179.3108 0.6382 -0.046 -179.7169 179.4622 -0.2086 0.3963 -179.9332 -179.5526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.23689999999976 AuxInfo=1/0/N:10,11,18,9,6,7,25,23,24,21,22,17,14,15,19,13,5,20,16,12,8,4,3,1,2/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:53O1ONNCCCC3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s4s5;s5;s6;s7;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6744071 0.0639888 0.0609683 -9.95377 -9.94949 -9.93669 -9.93492 -9.92354 -9.92160 -9.91093 -9.91078 -9.90070 -9.90032 -9.89886 -9.89850 -9.89491 -9.89450 -9.89292 -9.89063 -9.88863 -9.88441 -9.88106 -9.87498 -0.97381 -0.97218 -0.85297 -0.83712 -0.78436 -0.77025 -0.71349 -0.70281 -0.70101 -0.68910 -0.67584 -0.66374 -0.64644 -0.63106 -0.61822 -0.58562 -0.57535 -0.55516 -0.54983 -0.53603 -0.51769 -0.51058 -0.50079 -0.47880 -0.46499 -0.46153 -0.45069 -0.44560 -0.42784 -0.41969 -0.41554 -0.40251 -0.39233 -0.38956 -0.38341 -0.37982 -0.37857 -0.37358 -0.37099 -0.37016 -0.36648 -0.36162 -0.35808 -0.35271 -0.34815 -0.34206 -0.33538 -0.33108 -0.32940 -0.32463 -0.31704 -0.31463 -0.31333 -0.30189 -0.30117 -0.29877 -0.29765 -0.28558 -0.27840 -0.27583 -0.23719 -0.22464 -0.21965 -0.21524 -0.20231 -0.17254 -0.16729 -0.03671 -0.03245 -0.03141 -0.02476 0.01018 0.05810 0.06353 0.07486 0.09091 0.09247 0.09451 0.10178 0.10256 0.10468 0.10767 0.11065 0.11807 0.12169 0.12367 0.12773 0.13098 0.13703 0.13780 0.14649 0.14926 0.15016 0.15389 0.15662 0.16143 0.16507 0.16731 0.16880 0.17129 0.17643 0.18182 0.18992 0.19033 0.19471 0.19777 0.20003 0.20233 0.20376 0.21042 0.22230 0.22386 0.23004 0.23046 0.23363 0.23888 0.24873 0.25280 0.25536 0.26111 0.26458 0.26765 0.27236 0.28057 0.28479 0.28752 0.29892 0.30300 0.30944 0.31212 0.31940 0.32213 0.32880 0.33445 0.33924 0.34131 0.34592 0.34663 0.35251 0.35540 0.36223 0.36780 0.37080 0.37146 0.37414 0.37689 0.38165 0.38331 0.38870 0.39482 0.40185 0.40452 0.40595 0.40818 0.41276 0.41509 0.41714 0.41940 0.43248 0.43479 0.44298 0.44849 0.45106 0.45312 0.46502 0.47669 0.48597 0.49388 0.49898 0.50288 0.50795 0.51171 0.51988 0.53421 0.53937 0.54507 0.55944 0.58962 0.59522 0.60244 0.61548 0.62306 0.63140 0.64120 0.64819 0.65384 0.66173 0.66738 0.67464 0.70369 0.72330 0.73285 0.73701 0.75431 0.77526 0.79520 0.82720 0.83841 0.84876 0.85239 0.86804 0.89262 0.89883 0.91086 0.91529 0.92182 0.92452 0.93178 0.94620 0.95206 0.96675 0.97676 0.97978 0.98366 1.00306 1.01364 1.02660 1.02859 1.04063 1.05304 1.06455 1.07137 1.08370 1.09107 1.09155 1.09771 1.10375 1.11261 1.12549 1.13130 1.14020 1.15524 1.15992 1.16381 1.16820 1.18148 1.20109 1.21937 1.22728 1.23893 1.26442 1.28502 1.29218 1.31052 1.32023 1.34057 1.34735 1.37055 1.40878 1.45073 1.45573 1.49242 1.51319 1.54800 1.74148 1.84883 22.30918 22.34020 22.46487 22.52204 22.52865 22.55810 22.56347 22.56847 22.59946 22.60943 22.61305 22.64103 22.64755 22.65004 22.67505 22.68508 22.69078 22.69328 22.75475 22.79895 22.82042 31.52726 31.53649 41.57447 41.58750 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 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-0.53326 -0.94525 -1.04236 0.62624 2.70354 -0.25773 -0.67826 0.64072 0.71156 0.17050 -0.11360 0.38604 -0.27324 0.17348 -0.15040 -2.28591 -0.25237 -0.09261 0.01633 0.07067 -0.03167 -0.07764 0.00116 -0.00312 0.10512 -0.02786 -0.00240 0.00530 -0.00152 -0.06842 -0.04972 0.00483 0.00113 0.00102 0.05536 -0.01730 -0.00006 0.01279 0.01976 -0.02736 0.00925 0.00067 -0.00050 -0.00037 0.00343 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 -1.8663 0.7862 -1.8366 2.7339 -124.5718 -149.1376 -147.2024 -6.7093 11.8213 -4.7988 15.7321 -8.8337 -6.8985 -6.7093 11.8213 -4.7988 46.1789 -15.0754 -24.4868 11.9041 -9.9946 -25.9408 60.8832 -3.0996 -1.7879 -36.4223 -19029.5976 -861.8491 -1725.4828 240.6847 -583.5558 594.9720 185.9770 -559.3705 182.6278 -3567.7513 -3731.3107 -418.1764 -107.4583 -155.9335 172.6293 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:10,11,18,9,6,7,25,23,24,21,22,17,14,15,19,13,5,20,16,12,8,4,3,1,2/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:53O1ONNCCCC3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s4s5;s5;s6;s7;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6407853 0.0639421 0.0602705 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= 279 279 280 280 282 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 15925 LenP2D= 48384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 280 280 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.02919613206 -1075.10094175598 -0.071745623919 -1075.37149390598 -0.270552149994 -1074.33724047376 1.034253432214 -1075.43173434312 -1.094493869356 -1075.53420413269 -0.102469789572 -1075.53543437615 -0.001230243463 -1075.53575799681 -0.000323620657 -1075.53581205027 -0.000054053462 -1075.53588398028 -0.000071930006 -1075.53589286303 -0.000008882756 -1075.53588861731 0.000004245720 -1075.53589494209 -0.000006324777 -1075.53589511139 -0.000000169301 -1075.53589511828 -0.000000006888 -1075.53589511843 -0.000000000151 -1075.53589511853 -0.000000000096 -1075.53589512 17 1.070947845195e+03 -6.624924317875e+03 2.417822430445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 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. -7.34243812e-01 3.09309242e-01 -7.22558392e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.013739385 -0.033017103 0.060061393 0.011351395 -0.001577555 0.000836207 -0.007481523 0.009031317 0.006257594 0.005371422 -0.003633971 -0.004999739 0.005845092 0.006615627 -0.004472130 0.009096192 0.002250882 -0.001350947 0.011809320 0.003159394 -0.009367303 -0.010559174 0.036272718 -0.056020777 -0.002071190 -0.006049126 0.011145988 -0.002584282 0.000613537 -0.002795666 -0.005049995 -0.005186970 0.006129750 -0.012902920 0.003769440 0.000221376 -0.001888870 0.000266798 -0.001061196 -0.005643451 -0.001736054 0.015938565 -0.002956990 -0.001085164 0.006720375 0.002207596 0.003022270 -0.011727274 0.001583122 -0.001091778 0.001570870 -0.004900305 0.001970341 -0.008929243 -0.002637822 0.002688299 -0.008876501 -0.006010766 -0.003833378 0.008845573 -0.000970613 -0.001360040 0.002388159 -0.005624708 0.007023335 -0.005532490 0.007374213 -0.005912758 0.005681128 0.002766942 0.004927997 -0.006720703 0.010301211 -0.000656682 -0.002671239 0.000319616 -0.009657974 -0.002167373 0.002212250 -0.004161714 -0.000550828 -0.000995501 0.000511814 0.000550735 -0.003440981 0.003325775 -0.001815718 0.000056296 -0.002072460 0.004935854 0.002667996 0.004445010 0.003634340 -0.006802841 0.003414158 -0.001905664 0.001465466 0.002485802 0.001042416 -0.005956829 0.002954987 -0.001909698 -0.001723774 -0.005551185 -0.002288852 0.004604857 0.002598878 0.000584751 0.002097918 -0.005488794 -0.003520733 -0.005752254 0.001406857 -0.002998185 -0.001839870 -0.003850066 -0.003683499 -0.006587674 -0.002601750 0.003677000 0.002110418 0.000841467 -0.005971845 0.002065461 0.000092555 -0.002823479 0.003057671 -0.001584144 0.004969059 -0.005185994 -0.001893694 -0.001149151 -0.003973685 0.005074520 -0.000913805 0.002752823 -0.000173990 -0.000010409 -0.000493639 -0.000739699 0.004378293 0.002419977 -0.001398465 0.005105857 -0.002560630 -0.003291109 0.004610780 -0.000810433 -0.000328375 -0.000100078 0.003303293 -0.002968110 0.002283055 0.001652528 0.002563699 -0.003772811 0.005174254 -0.000425371 -0.001461781 0.060061393 0.009008590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1075.55774304311 -1075.55775591090 -0.000012867789 -1075.55775589420 0.000000016697 -1075.55775594204 -0.000000047834 -1075.55775595337 -0.000000011336 -1075.55775595555 -0.000000002181 -1075.55775595564 -0.000000000085 -1075.55775595566 -0.000000000023 -1075.55775596 8 1.070011658277e+03 -6.598354481348e+03 2.404976620332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 402653184 MDV= 402460531 LenX= 402460531 LenY= 402366454 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786173 -18.727790 -14.022521 -14.005674 -9.990491 -9.956493 -9.954881 -9.942384 -9.938797 -9.932237 -9.930495 -9.916148 -9.915758 -9.905539 -9.905228 -9.903727 -9.903421 -9.899561 -9.899513 -9.898621 -9.896450 -9.895857 -9.893136 -9.891357 -9.884005 -0.962805 -0.938978 -0.858227 -0.839302 -0.777790 -0.766732 -0.711249 -0.702847 -0.697044 -0.693561 -0.672102 -0.665024 -0.649401 -0.630398 -0.616708 -0.586060 -0.584155 -0.555956 -0.547330 -0.536590 -0.519810 -0.511748 -0.496983 -0.480371 -0.464898 -0.458604 -0.455810 -0.442506 -0.421461 -0.420168 -0.416316 -0.402929 -0.391160 -0.388360 -0.383550 -0.381256 -0.379910 -0.373413 -0.370266 -0.368904 -0.364143 -0.360850 -0.359598 -0.351822 -0.349165 -0.344953 -0.335962 -0.331436 -0.329201 -0.326313 -0.317755 -0.314090 -0.312599 -0.308885 -0.303027 -0.301133 -0.299279 -0.297167 -0.277828 -0.275943 -0.235455 -0.223284 -0.218781 -0.214257 -0.204415 -0.174378 -0.170171 -0.040706 -0.036482 -0.035163 -0.028552 0.012396 0.048352 0.056895 0.069424 0.079271 0.085931 0.091319 0.098109 0.099836 0.102109 0.106760 0.109748 0.112835 0.116745 0.123727 0.125560 0.128323 0.131243 0.134326 0.141511 0.144698 0.146057 0.148700 0.152652 0.155070 0.159774 0.161945 0.167167 0.170449 0.172746 0.176448 0.181786 0.186210 0.188143 0.190080 0.193859 0.194557 0.198824 0.203361 0.211753 0.214636 0.218285 0.225489 0.229750 0.234907 0.242857 0.245558 0.254238 0.256439 0.267735 0.269901 0.271308 0.273325 0.282410 0.285728 0.294462 0.296183 0.304795 0.305897 0.312302 0.318848 0.320197 0.330937 0.332184 0.338379 0.340249 0.341509 0.345241 0.349579 0.353280 0.359455 0.361420 0.369627 0.372912 0.375228 0.376677 0.378918 0.384251 0.385784 0.391788 0.397380 0.402265 0.405440 0.408629 0.412997 0.413337 0.416025 0.426437 0.427930 0.433366 0.436428 0.442076 0.450752 0.455632 0.462801 0.478184 0.480584 0.489007 0.492169 0.498555 0.505811 0.513786 0.516815 0.535198 0.541990 0.546590 0.570487 0.572638 0.594227 0.610428 0.613253 0.624486 0.630172 0.633320 0.645310 0.661566 0.667472 0.682053 0.698720 0.718361 0.723978 0.749693 0.750332 0.765306 0.799760 0.822133 0.828448 0.833222 0.848238 0.869585 0.891522 0.904065 0.905206 0.915169 0.918309 0.925225 0.930611 0.936054 0.940239 0.955996 0.960878 0.972707 0.974644 0.979741 1.011489 1.018055 1.027135 1.033919 1.042819 1.052754 1.060234 1.071557 1.080234 1.083215 1.094442 1.099886 1.120926 1.125685 1.131196 1.143259 1.150313 1.152471 1.165152 1.170833 1.185348 1.198155 1.204753 1.219373 1.244028 1.253932 1.261716 1.288060 1.296826 1.317062 1.337665 1.359099 1.376823 1.411567 1.434187 1.452873 1.483095 1.505819 1.568482 1.733937 1.834967 22.305804 22.341081 22.447551 22.510285 22.524421 22.554141 22.554896 22.558052 22.594277 22.597981 22.606368 22.624002 22.640811 22.649280 22.663532 22.670924 22.678440 22.683789 22.742943 22.778821 22.804043 31.528381 31.543537 41.571681 41.581239 29.116008 29.117382 22.043554 22.049802 15.956902 15.957768 15.956495 15.958408 15.955804 15.959360 15.959254 15.954730 15.955322 15.955232 15.955788 15.955940 15.956269 15.954683 15.955704 15.954291 15.953494 15.956826 15.953833 15.956904 15.956317 2.521296 2.430051 1.976367 1.854313 1.507853 1.596722 1.552334 1.504161 1.539875 1.414964 1.609889 1.719107 1.472245 1.547618 1.617580 1.463279 1.486909 1.490079 1.459553 1.562490 1.494627 1.522715 1.534406 1.270093 1.536855 1.129528 1.094527 1.220675 1.127767 1.127258 1.440286 1.359847 1.162766 1.327842 1.211340 1.119652 1.164042 1.329666 1.202635 1.226481 1.385980 1.308663 1.197539 1.155012 1.887994 1.159331 1.199447 1.201866 1.158059 1.335715 1.395878 1.151329 1.550840 1.163371 1.376712 1.454532 1.337156 1.318640 1.707013 1.929202 1.832186 1.146186 1.163790 1.231314 2.147524 1.997276 1.777515 1.753792 1.518278 1.386893 1.426645 1.914875 1.097958 2.034664 1.118399 1.080760 1.390556 1.356086 1.313537 1.432642 1.311513 1.238891 1.435708 1.438404 1.495220 1.048092 1.281957 1.310223 1.239622 1.127499 1.047456 1.201737 1.096739 1.224231 1.306090 1.167151 1.279027 1.535055 1.427886 1.247682 1.110297 1.222316 1.877913 1.431809 1.410065 1.526393 1.248902 1.490692 1.355338 1.592819 1.432828 1.291178 1.387006 1.292759 1.294564 1.341526 1.384594 1.248553 1.067792 1.524267 1.693671 1.454153 1.480063 1.530097 1.573925 1.351548 1.456767 1.443379 1.466119 1.617803 1.623865 1.469444 1.510774 1.563577 1.846269 1.594473 1.646015 1.476957 1.831278 1.995572 1.640953 1.956188 2.003471 1.970191 1.493111 1.627698 1.517265 1.492495 1.914689 2.165776 2.011349 2.422761 1.676723 1.710252 1.818028 1.986797 1.906528 1.881477 1.807569 1.954227 2.105737 2.216941 2.382618 1.844433 2.161710 1.956299 1.999448 1.961925 2.093024 1.884455 1.996600 2.333942 1.627416 1.964027 2.460489 2.157429 1.775519 1.852780 2.278170 2.383191 2.275300 2.038733 2.164793 3.193254 3.118719 2.586076 1.971661 2.191091 2.188192 2.292603 2.899875 2.457625 2.329277 2.280633 2.535647 2.505767 2.695023 2.459805 2.715878 2.891819 2.683178 2.875683 2.881867 2.879485 2.910113 2.869531 2.873244 2.947222 2.805889 2.930011 2.783977 2.823752 2.946626 2.873629 2.847350 2.884438 2.940087 2.701231 2.751400 2.846803 2.993163 2.727338 2.848865 2.653619 2.754561 2.768684 2.639621 2.717185 2.723862 2.642158 2.697963 2.695939 2.660181 2.650639 2.662933 2.876773 2.899914 2.810151 2.749576 2.882235 2.748334 2.796185 2.847874 2.770908 2.705926 2.987584 2.771547 2.852470 2.921896 3.430062 3.174653 2.899773 3.356745 3.863003 5.125770 5.360072 57.408875 57.408031 57.408225 57.403291 57.409371 57.410850 57.408176 57.407054 57.404430 57.396272 57.399814 57.383720 57.387332 57.390515 57.387645 57.387180 57.397063 57.396449 57.398218 57.381077 57.384623 80.072527 80.070305 105.843280 105.842046 1.070011658277D+03 PT9026.900S 2017-11-30T07:02:05.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13241 0.85926 0.96842 0.83906 1.31155 1.03066 1.07992 0.40455 0.33863 0.25166 1.13229 0.85936 0.94156 0.90633 1.02051 1.29211 1.13735 0.22255 0.45050 0.32193 1.15944 0.83088 0.83052 0.75657 1.05308 0.95708 0.98540 0.26321 0.10654 0.18154 1.15914 0.83109 0.81977 0.77119 0.96503 1.11899 1.03228 0.11847 0.42109 0.22414 1.17437 0.81397 0.72871 0.60397 0.86569 0.91569 0.80809 0.09235 0.17521 0.02249 1.17434 0.81425 0.73298 0.61356 0.83149 0.90516 0.88672 0.10762 0.17335 0.06738 1.17433 0.81424 0.73049 0.63352 0.91278 0.78353 0.93240 0.14484 0.06381 0.19340 1.17449 0.81393 0.78558 0.29436 0.90845 0.76130 0.83109 0.06926 0.13937 0.08855 1.17419 0.81427 0.72419 0.68962 0.90697 0.92016 0.90472 0.18671 0.20333 0.18410 1.17422 0.81431 0.72594 0.68041 0.92947 0.92487 0.86900 0.23440 0.23240 0.12547 1.17420 0.81434 0.72554 0.67764 0.89889 0.90484 0.92460 0.16078 0.18693 0.21323 1.17432 0.81398 0.75589 0.35272 0.80507 0.84650 0.94280 -0.06820 0.18849 -0.10923 1.17433 0.81393 0.75282 0.36759 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 1.13250 0.85920 0.97134 0.85930 1.29927 1.03177 1.05038 0.42721 0.38847 0.24058 1.13232 0.85936 0.94228 0.91386 0.99184 1.31000 1.12988 0.21807 0.46679 0.32388 1.15934 0.83101 0.81752 0.75296 1.15900 0.92239 0.94109 0.39449 0.08066 0.12962 1.15912 0.83108 0.82114 0.76185 0.97796 1.12827 1.02162 0.11743 0.46479 0.17143 1.17439 0.81399 0.72902 0.60636 0.87134 0.92707 0.78520 0.08905 0.17530 0.00116 1.17435 0.81427 0.73313 0.61315 0.88476 0.86876 0.86878 0.15136 0.14146 0.06400 1.17434 0.81425 0.73114 0.62761 0.89577 0.78776 0.94016 0.12598 0.07955 0.17995 1.17454 0.81403 0.78456 0.29014 0.89890 0.73648 0.84285 0.07602 0.17161 0.07497 1.17423 0.81431 0.72512 0.69213 0.89327 0.91100 0.90920 0.18645 0.20593 0.19220 1.17424 0.81432 0.72418 0.69704 0.92236 0.92195 0.86394 0.22801 0.22561 0.12569 1.17424 0.81436 0.72378 0.69566 0.87540 0.90779 0.92656 0.13711 0.20104 0.24484 1.17433 0.81400 0.75668 0.36184 0.80945 0.83457 0.94396 -0.07003 0.19952 -0.13688 1.17437 0.81395 0.75104 0.39803 0.91403 0.78601 0.88667 -0.08171 0.21682 -0.16684 1.17434 0.81399 0.74806 0.57566 0.91558 0.76368 0.94637 0.04204 0.23376 0.14774 1.17432 0.81402 0.74538 0.57393 0.91526 0.79942 0.92301 0.12929 0.25667 0.24524 1.17444 0.81401 0.77450 0.29631 0.75904 0.82125 0.95816 -0.05822 0.19373 -0.10973 1.17430 0.81409 0.74364 0.55419 0.92289 0.80624 0.91273 0.03310 0.28673 0.11195 1.17419 0.81426 0.72085 0.74660 0.92221 0.91886 0.89082 0.24592 0.21480 0.19750 1.17436 0.81409 0.74174 0.67858 0.84435 0.96554 0.79450 0.08121 0.19830 0.10836 1.17439 0.81393 0.75504 0.41904 0.88850 0.81225 0.88532 -0.14567 0.09014 -0.10482 1.17438 0.81407 0.75016 0.55116 0.91486 0.81278 0.88692 0.06831 0.22524 0.21174 1.17439 0.81402 0.75168 0.56625 0.92870 0.80057 0.88245 0.08874 0.22844 0.15932 1.17442 0.81415 0.75552 0.51754 0.91860 0.80449 0.87964 0.06216 0.20719 0.09217 1.17442 0.81413 0.75573 0.51855 0.91173 0.80071 0.88939 -0.01782 0.20189 0.17007 1.17442 0.81417 0.75554 0.52801 0.93252 0.79868 0.87081 0.14180 0.16928 0.05589 0.51275 0.25597 0.51664 0.27473 0.51451 0.28703 0.51528 0.25595 0.51705 0.26595 0.51166 0.26865 0.51159 0.27959 0.50501 0.23597 0.50912 0.27154 0.51230 0.26445 0.50953 0.27009 0.50856 0.27080 0.51216 0.26855 0.51298 0.24230 0.47342 0.13509 0.50534 0.19128 0.51326 0.23486 0.51676 0.23445 0.50807 0.26306 0.50763 0.26418 0.51109 0.24805 0.51056 0.26715 0.51305 0.26634 0.51615 0.25597 0.51284 0.22243 0.51627 0.25799 0.51615 0.25879 0.51599 0.25642 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 O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.260029 -0.288281 -0.188074 -0.454690 -0.172869 -0.314031 -0.356512 0.135902 -0.703857 -0.697355 -0.700774 0.312554 0.307635 -0.361209 -0.576527 0.376505 -0.359871 -0.846011 -0.401032 0.411876 -0.409628 -0.394533 -0.225884 -0.218810 -0.241116 0.231276 0.208630 0.198461 0.228774 0.217003 0.219690 0.208819 0.259025 0.219339 0.223249 0.220373 0.220643 0.219283 0.244720 0.391491 0.303379 0.251880 0.248789 0.228871 0.228193 0.240854 0.222294 0.220602 0.227883 0.264728 0.225735 0.225054 0.227586 0.00000 -9.95643146e-01 1.06279977e-01 -1.11956000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5307 0.2701 -2.8456 3.8177 -118.9391 -150.9592 -150.4650 -4.3803 16.8485 -5.7394 21.1820 -10.8381 -10.3439 -4.3803 16.8485 -5.7394 43.8318 -10.6678 -54.8758 -1.3012 -6.2490 -35.7827 73.7478 -7.0660 -6.1209 -27.4161 -18934.9607 -710.5765 -1967.1261 181.7274 -356.7759 504.1909 145.6113 -356.9013 120.9732 -3618.4706 -3733.4651 -427.9611 -154.1818 -118.2468 144.5596 0 -1075.557756 5.861E-9 1.702E-5 15.748308,-8.0578734,-7.6904346,-3.2566257,12.5264385,-4.2671173 C01 [X(C21H28N2O2)] -0.9956431 0.10628 -1.11956 @ 0.000034866 -0.000030648 0.000064881 0.000021072 -0.000000114 -0.000002500 -0.000065168 0.000044294 -0.000027144 0.000013393 0.000002991 0.000015877 0.000021170 -0.000027215 0.000042222 0.000038311 -0.000004501 0.000032242 0.000050254 0.000029678 -0.000000530 -0.000020447 0.000037807 -0.000075900 0.000025788 0.000027007 -0.000022784 -0.000013344 -0.000007002 -0.000018622 -0.000028275 -0.000006930 -0.000006177 -0.000033916 0.000003164 0.000003913 -0.000007073 0.000003589 0.000009113 -0.000010051 0.000002489 0.000003163 0.000012115 -0.000011001 -0.000002127 -0.000016087 0.000004172 -0.000022674 -0.000007625 -0.000010201 0.000015612 -0.000005850 0.000008957 -0.000012737 0.000010465 -0.000006770 -0.000017877 -0.000016999 -0.000021254 0.000033225 -0.000006126 -0.000008749 -0.000004230 -0.000000832 0.000022352 -0.000003055 0.000015635 -0.000005030 0.000004334 -0.000005628 0.000011283 -0.000011021 0.000015960 -0.000004559 0.000007273 0.000009847 -0.000021479 -0.000008831 -0.000009004 -0.000006366 0.000001428 0.000001762 0.000006305 -0.000006884 -0.000008795 -0.000005266 -0.000003962 -0.000004180 -0.000002225 -0.000002857 0.000015732 -0.000010389 0.000012678 -0.000009527 0.000006953 -0.000004414 -0.000030685 -0.000019257 0.000005831 -0.000003375 0.000008394 -0.000008374 -0.000001701 -0.000013630 -0.000002316 0.000008961 0.000006062 0.000008177 0.000008530 -0.000003141 -0.000005781 -0.000006387 0.000004156 -0.000013316 0.000004884 -0.000001254 0.000001456 0.000001252 -0.000011617 0.000003782 -0.000008802 -0.000003100 0.000004143 0.000000351 0.000002036 -0.000002733 -0.000001797 -0.000000945 0.000006168 0.000001608 -0.000006195 -0.000008951 -0.000003371 0.000004387 0.000000971 0.000004461 0.000006825 -0.000002114 -0.000001061 0.000007731 0.000001122 0.000001741 0.000002623 0.000013810 -0.000003937 -0.000005747 0.000004813 -0.000000585 0.000001500 -0.000001047 0.000003363 -0.000005188 0.000004339 0.000002755 0.000004392 -0.000001919 0.000006349 0.000000630 0.000000304 312.23689999999976 AuxInfo=1/0/N:10,11,18,9,6,7,25,23,24,21,22,17,14,15,19,13,5,20,16,12,8,4,3,1,2/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:53O1ONNCCCC3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s4s5;s5;s6;s7;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000217725 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:10,11,18,9,6,7,25,23,24,21,22,17,14,15,19,13,5,20,16,12,8,4,3,1,2/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:53O1ONNCCCC3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s4s5;s5;s6;s7;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11912.inp" -scrdir="/scratch/" chk=000217725-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 000217725 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000177 0.000050 0.093744 0.023707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.584332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2047.8084981826 306 712 306 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 53 53 53 1.00e+00 60 F C21H28N2O2 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 0 312.23689999999976 AuxInfo=1/0/N:10,11,18,9,6,7,25,23,24,21,22,17,14,15,19,13,5,20,16,12,8,4,3,1,2/E:(1,2)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.3,19.3,20.3,21.3,24.1/rA:53O1ONNCCCC3CCCC3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s1s4s5;s5;s6;s7;s4;s12;s12;s13;s2s15;s14s16;s13;s2;s19;s20;s20;s21;s22;s23s24;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s4;s14;s15;s17;s18;s18;s18;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6407854 0.0639421 0.0602705 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= 21321 NPrTT= 107562 LenC2= 15925 LenP2D= 48384. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 4.16D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 280 280 280 282 282 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1075.07357863621 -1075.10362423915 -0.030045602939 -1075.36633356075 -0.262709321604 -1074.57531329617 0.791020264580 -1075.48945637067 -0.914143074496 -1075.55446313962 -0.065006768953 -1075.55752392425 -0.003060784637 -1075.55768962050 -0.000165696241 -1075.55774966826 -0.000060047769 -1075.55774744637 0.000002221895 -1075.55775575112 -0.000008304753 -1075.55774920875 0.000006542375 -1075.55775880269 -0.000009593944 -1075.55775910638 -0.000000303685 -1075.55775911188 -0.000000005501 -1075.55775911220 -0.000000000322 -1075.55775911223 -0.000000000026 -1075.55775911226 -0.000000000032 -1075.55775911 18 1.070011560461e+03 -6.598354051145e+03 2.404976233390e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 402653184 MDV= 402460019 LenX= 402460019 LenY= 402365942 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652344 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= 620000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 6.11D+02 1.40D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 1.49D+02 2.34D+00. 159 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 4.66D-01 6.16D-02. 159 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 1.52D-04 7.60D-04. 85 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 2.26D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 2.08D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 1.73D-15 4.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 728 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.391 -7.860 246.810 -9.863 -7.470 149.530 579.079 -27.902 502.145 -29.937 -16.138 245.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8373.799S 2017-11-30T07:37:11.000+01:00 -18.78618 -18.72780 -14.02252 -14.00568 -9.99050 -9.95649 -9.95488 -9.94239 -9.93880 -9.93224 -9.93049 -9.91615 -9.91576 -9.90554 -9.90523 -9.90373 -9.90343 -9.89957 -9.89952 -9.89863 -9.89645 -9.89586 -9.89314 -9.89135 -9.88400 -0.96281 -0.93899 -0.85823 -0.83931 -0.77779 -0.76673 -0.71125 -0.70285 -0.69705 -0.69356 -0.67210 -0.66503 -0.64940 -0.63040 -0.61671 -0.58606 -0.58416 -0.55596 -0.54733 -0.53659 -0.51981 -0.51175 -0.49699 -0.48037 -0.46490 -0.45861 -0.45581 -0.44251 -0.42146 -0.42017 -0.41632 -0.40293 -0.39116 -0.38836 -0.38355 -0.38126 -0.37991 -0.37341 -0.37027 -0.36890 -0.36415 -0.36085 -0.35960 -0.35182 -0.34917 -0.34496 -0.33596 -0.33144 -0.32920 -0.32631 -0.31776 -0.31410 -0.31260 -0.30888 -0.30303 -0.30114 -0.29928 -0.29717 -0.27783 -0.27594 -0.23546 -0.22328 -0.21878 -0.21426 -0.20443 -0.17439 -0.17017 -0.04071 -0.03649 -0.03516 -0.02856 0.01239 0.04835 0.05690 0.06943 0.07928 0.08592 0.09131 0.09811 0.09983 0.10211 0.10675 0.10975 0.11283 0.11674 0.12372 0.12556 0.12832 0.13124 0.13432 0.14151 0.14469 0.14605 0.14870 0.15266 0.15507 0.15977 0.16194 0.16716 0.17045 0.17274 0.17645 0.18178 0.18621 0.18814 0.19008 0.19387 0.19455 0.19883 0.20335 0.21175 0.21463 0.21827 0.22548 0.22975 0.23490 0.24286 0.24556 0.25426 0.25644 0.26774 0.26989 0.27130 0.27331 0.28239 0.28564 0.29444 0.29616 0.30478 0.30588 0.31230 0.31886 0.32020 0.33093 0.33218 0.33838 0.34025 0.34150 0.34525 0.34957 0.35327 0.35947 0.36143 0.36962 0.37291 0.37523 0.37669 0.37893 0.38422 0.38576 0.39179 0.39739 0.40227 0.40542 0.40856 0.41300 0.41332 0.41602 0.42642 0.42794 0.43338 0.43642 0.44207 0.45075 0.45562 0.46279 0.47818 0.48058 0.48900 0.49216 0.49855 0.50580 0.51381 0.51682 0.53520 0.54198 0.54663 0.57050 0.57264 0.59424 0.61046 0.61327 0.62450 0.63018 0.63333 0.64530 0.66162 0.66747 0.68207 0.69872 0.71835 0.72397 0.74969 0.75034 0.76530 0.79977 0.82211 0.82841 0.83320 0.84824 0.86958 0.89152 0.90404 0.90520 0.91517 0.91829 0.92523 0.93060 0.93605 0.94024 0.95599 0.96089 0.97270 0.97464 0.97974 1.01150 1.01807 1.02713 1.03390 1.04281 1.05276 1.06023 1.07153 1.08023 1.08320 1.09445 1.09989 1.12093 1.12568 1.13117 1.14326 1.15031 1.15247 1.16515 1.17083 1.18536 1.19814 1.20477 1.21938 1.24402 1.25394 1.26172 1.28807 1.29685 1.31707 1.33766 1.35912 1.37682 1.41155 1.43418 1.45289 1.48310 1.50580 1.56846 1.73394 1.83498 22.30580 22.34108 22.44754 22.51029 22.52442 22.55414 22.55490 22.55805 22.59427 22.59798 22.60637 22.62400 22.64081 22.64928 22.66353 22.67092 22.67844 22.68378 22.74294 22.77882 22.80404 31.52837 31.54353 41.57167 41.58123 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 O O N N C C C C C C C C C C C C C C C C C C C C C 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 -0.259951 -0.288372 -0.188055 -0.454565 -0.172916 -0.314163 -0.356454 0.135607 -0.703704 -0.697315 -0.700672 0.312371 0.307442 -0.360907 -0.576460 0.376734 -0.360018 -0.846015 -0.400921 0.411871 -0.409510 -0.394585 -0.225941 -0.218822 -0.241094 0.231302 0.208671 0.198490 0.228770 0.216977 0.219658 0.208775 0.259006 0.219328 0.223244 0.220374 0.220619 0.219266 0.244685 0.391464 0.303354 0.251856 0.248812 0.228886 0.228204 0.240863 0.222262 0.220573 0.227840 0.264750 0.225758 0.225048 0.227582 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 N C C C C C C C C C C C C C C C C C C C C C -0.259951 -0.288372 -0.188055 -0.063102 0.058386 0.092997 0.089294 0.135607 -0.016265 -0.034368 -0.016101 0.312371 0.307442 -0.057553 -0.324604 0.376734 -0.111206 -0.148062 0.041915 0.411871 -0.181669 -0.129835 -0.000184 0.006226 -0.013512 0.00000 1.05361333e+00 1.05952092e+00 1.52607805e-01 3.92391383e+02 -7.85968702e+00 2.46809609e+02 -9.86334553e+00 -7.46995487e+00 1.49529557e+02 -3.9636 -0.9707 -0.0007 0.0008 0.0015 5.8214 13.1338 17.2607 28.6363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5910 17.0672 28.6009 37.7833 43.5764 54.9496 72.4871 87.2507 95.8496 103.7684 119.9788 130.0423 163.7729 175.7341 177.8773 199.0115 213.1723 218.5343 225.7571 232.3286 248.2061 253.8750 261.1642 280.7428 292.4570 308.3626 363.9869 367.0999 385.3773 397.4630 402.5968 448.6579 464.5414 488.2375 506.6618 530.7284 536.4148 541.9730 577.5144 586.8404 615.8739 623.8478 701.9687 706.1229 727.7047 729.5061 732.2989 743.3261 774.5143 798.7403 806.5512 821.7159 825.8246 856.1264 872.8714 876.3589 893.2530 909.1019 911.6777 919.1027 938.5711 970.8931 978.8851 979.8842 989.8896 995.4316 1006.5857 1014.8106 1021.2605 1028.6268 1041.4752 1044.1977 1060.3285 1075.7107 1084.7185 1087.4320 1104.2801 1118.1069 1122.7249 1170.4730 1171.7161 1174.0971 1185.1872 1185.8907 1203.7276 1206.3131 1215.0663 1226.7781 1266.9291 1272.8137 1279.8842 1291.0148 1312.6893 1314.2930 1341.9216 1352.8248 1355.4039 1373.7459 1376.6063 1379.3355 1383.7979 1388.2242 1391.2923 1397.5023 1429.5096 1440.5752 1453.4536 1457.4801 1463.5582 1466.0525 1470.9764 1475.0845 1476.1386 1478.2929 1486.0984 1487.0249 1487.7935 1493.4225 1497.5358 1514.0966 1584.6448 1596.2151 1613.8998 1618.9680 1631.7453 2900.5810 2931.5449 2958.3211 2971.7278 2976.9833 2983.6145 2988.3055 2989.5118 2993.9568 3017.9562 3027.9047 3039.6744 3074.9934 3081.7549 3082.3433 3088.7479 3092.3624 3101.0393 3106.0230 3113.1327 3126.7943 3140.8666 3149.4420 3158.4220 3159.0762 3172.4469 3183.2709 3282.3378 4.0143 4.4975 3.7016 4.4240 3.7124 4.4717 4.1778 4.1160 4.9244 2.9213 2.1579 2.2707 1.9341 1.8152 1.6465 2.3804 2.3593 1.7488 1.8846 2.1615 1.9877 2.5047 3.9069 1.7299 2.4868 2.8340 4.3471 4.2278 4.9327 4.6556 2.9117 3.0996 3.0121 4.3684 3.6843 4.0249 3.7318 4.2261 3.3625 3.2821 6.3810 5.9172 2.2979 3.2235 4.0695 3.7535 3.2493 1.5838 1.1696 1.2584 3.0609 3.8317 1.4250 1.2503 2.8029 1.4320 1.6555 1.6254 1.3732 2.8066 2.1412 1.3166 1.5067 1.8755 6.1221 1.3361 2.3476 1.8131 2.2052 2.1392 1.8994 1.5274 2.2346 2.2659 1.5949 2.2224 2.1197 1.8326 1.8435 1.8124 1.0832 2.2228 2.6590 1.1314 2.2055 1.2872 1.7608 1.9818 1.5037 1.3102 1.5487 1.9050 1.3955 1.2276 1.3450 1.2939 1.7571 1.2889 1.5362 2.8446 1.2290 1.2577 3.6564 1.3122 2.7536 2.1623 1.7971 1.0859 1.0498 1.0521 1.1500 1.0483 1.0497 1.0531 2.1733 1.0702 1.0511 1.3152 1.1611 2.5969 6.1803 6.2269 7.7673 6.0653 6.6952 1.0702 1.0574 1.0393 1.0816 1.0623 1.0380 1.0372 1.1027 1.0356 1.0896 1.0974 1.0978 1.0986 1.0994 1.0998 1.0960 1.1011 1.0997 1.0984 1.0875 1.0868 1.0929 1.0918 1.0977 1.0889 1.0974 1.0955 1.0756 0.0004 0.0008 0.0018 0.0037 0.0042 0.0080 0.0129 0.0185 0.0267 0.0185 0.0183 0.0226 0.0306 0.0330 0.0307 0.0555 0.0632 0.0492 0.0566 0.0687 0.0721 0.0951 0.1570 0.0803 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