Gaussian 09 GINC-KIMIK2064 CBGUSER 000216130 EM64L-G09RevD.01 22-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 346.27299999999974 0 1 AuxInfo=1/0/N:27,28,26,24,25,14,16,15,17,10,12,11,13,22,23,21,18,6,19,20,7,8,5,9,4,3,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s22;s23;s24s25;s19;s20;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11802.inp" -scrdir="/scratch/" chk=000216130.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 000216130 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 9 18 9 21 22 23 5 6 7 8 6 9 29 30 31 10 12 11 13 14 32 15 33 16 34 17 35 19 36 20 37 19 38 20 39 21 40 41 27 28 42 43 24 44 45 25 46 47 26 48 49 26 50 51 52 53 54 55 56 57 58 59 1.3741 1.4616 1.2108 1.4965 1.5007 1.5013 1.5449 1.5211 1.4966 1.4971 1.5173 1.4884 1.1021 1.0928 1.0885 1.4014 1.4029 1.4034 1.4013 1.3965 1.089 1.3946 1.0916 1.3947 1.0901 1.3966 1.0891 1.4033 1.088 1.4051 1.0883 1.4054 1.0883 1.4032 1.088 1.5348 1.1019 1.1047 1.4941 1.4942 1.1133 1.1125 1.5381 1.1119 1.111 1.5374 1.1114 1.1117 1.5337 1.1045 1.1088 1.5338 1.1086 1.1047 1.1055 1.1061 1.0975 1.0999 1.0993 1.0976 1.1006 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 9 21 21 22 5 5 6 6 7 4 4 6 6 9 4 4 5 5 30 4 4 10 4 4 11 1 1 2 7 7 14 8 8 15 7 7 16 8 8 17 10 10 19 11 11 20 12 12 19 13 13 20 1 1 1 21 21 40 14 14 16 15 15 17 3 3 3 18 18 42 3 3 3 24 24 44 3 3 3 25 25 46 22 22 22 26 26 48 23 23 23 26 26 50 24 24 24 25 25 52 19 19 19 54 54 55 20 20 20 57 57 58 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 22 23 23 7 8 7 8 8 9 29 9 29 29 30 31 30 31 31 10 12 12 11 13 13 2 5 5 14 32 32 15 33 33 16 34 34 17 35 35 19 36 36 20 37 37 19 38 38 20 39 39 21 40 41 40 41 41 16 27 27 17 28 28 18 42 43 42 43 43 24 44 45 44 45 45 25 46 47 46 47 47 26 48 49 48 49 49 26 50 51 50 51 51 25 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 117.8503 110.8143 110.67 111.1356 117.6068 119.2604 119.2389 119.5268 112.376 119.2973 117.8899 121.5631 118.6683 111.1584 119.3567 119.9501 118.4369 118.9105 111.0446 119.9461 120.3381 119.7063 120.1854 120.1906 119.6196 121.9974 110.8744 127.1276 120.1678 119.9082 119.9236 120.1892 119.8652 119.9444 120.118 119.9056 119.9763 120.1908 119.9508 119.8584 120.2864 119.6467 120.0667 120.318 119.702 119.9793 120.335 119.7722 119.8926 120.3125 119.6251 120.0621 107.8695 109.4684 101.8085 113.1974 112.8882 110.9087 119.3855 120.7693 119.8449 119.3673 119.9969 120.6331 106.9881 111.1007 114.1633 108.8997 110.0584 105.5706 109.7637 107.6914 112.7078 109.437 109.9667 107.1765 109.8 112.7073 107.8024 109.9436 109.6448 106.8482 111.1728 109.6832 109.2284 110.599 109.5282 106.5098 111.0381 109.329 109.668 109.6011 110.6004 106.4922 109.8723 110.1712 110.2078 110.1756 110.1656 106.1908 112.8301 111.0695 111.4082 107.0225 107.0149 107.1945 112.7116 110.6573 111.9663 107.0059 107.0813 107.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 18 18 9 9 9 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 29 29 4 4 6 6 29 29 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 40 40 40 41 41 41 14 14 14 16 16 16 15 15 15 17 17 17 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 22 22 22 48 48 48 49 49 49 23 23 23 50 50 50 51 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 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 24 25 25 25 25 25 25 25 25 25 9 9 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 5 21 40 41 18 42 43 18 42 43 24 44 45 24 44 45 25 46 47 25 46 47 9 29 9 29 30 31 30 31 10 12 10 12 10 12 11 13 11 13 11 13 30 31 30 31 1 2 1 2 1 2 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 16 27 16 27 17 28 17 28 14 27 14 27 15 28 15 28 3 42 43 3 42 43 3 42 43 54 55 56 54 55 56 57 58 59 57 58 59 26 48 49 26 48 49 26 48 49 26 50 51 26 50 51 26 50 51 25 52 53 25 52 53 25 52 53 24 52 53 24 52 53 24 52 53 6.5848 -173.6856 79.3575 -44.2109 -161.6374 -146.5105 -27.7649 91.4753 89.7298 -151.5246 -32.2844 176.8196 57.7572 -60.2449 -59.6881 -178.7505 63.2474 -176.5685 60.4996 -57.1695 59.8568 -63.0752 179.2558 139.1949 -0.734 -2.5634 -142.4922 -145.135 -2.0439 -0.2066 142.8845 126.9281 -54.1983 58.4674 -122.659 -88.8024 90.0712 60.6119 -120.1578 129.8289 -50.9408 -83.0057 96.2246 -1.9903 -141.9485 142.9633 3.0051 79.8422 -100.4454 9.5441 -170.7436 -137.7542 41.9581 179.2077 -0.5617 0.3269 -179.4425 -179.2273 0.6512 -0.351 179.5275 179.7883 -0.5998 0.5536 -179.8345 -179.7803 0.2514 -0.5456 179.4861 -0.1022 -179.9693 179.6671 -0.2 -0.1764 -179.8785 -179.7879 0.51 0.1507 -179.9784 -179.7278 0.1432 0.1606 179.9765 -179.8711 -0.0551 -0.0989 -179.8881 179.7677 -0.0216 -0.2097 -179.6185 179.4915 0.0828 0.0746 179.8658 -179.7962 -0.005 0.2178 179.6227 -179.5974 -0.1924 167.419 47.2548 -68.0257 -71.3059 168.5299 53.2494 55.7342 -64.43 -179.7105 -4.156 116.0142 -124.5586 176.0557 -63.7741 55.6532 -163.9579 76.2642 -43.15 16.6409 -103.137 137.4488 57.2818 179.9153 -63.6986 175.2654 -62.101 54.285 -67.2572 55.3764 171.7624 -57.4977 63.554 179.9679 67.0499 -171.8984 -55.4846 -175.7622 -54.7105 61.7033 -55.1473 -176.7133 66.4301 -177.2509 61.183 -55.6735 65.6569 -55.9092 -172.7658 55.215 176.7784 -66.3876 -65.6765 55.887 172.7209 177.208 -61.2286 55.6054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 354 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21731 LenP2D= 65476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.74D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00197 0.00242 0.00340 0.00363 0.00498 0.00530 0.00649 0.00764 0.00823 0.00983 0.01398 0.01511 0.01592 0.01634 0.01681 0.01969 0.02036 0.02049 0.02073 0.02079 0.02080 0.02095 0.02098 0.02100 0.02107 0.02109 0.02116 0.02125 0.02130 0.02161 0.02266 0.02357 0.02701 0.02881 0.03086 0.03146 0.03930 0.04102 0.04149 0.04277 0.04483 0.04788 0.04892 0.04993 0.05350 0.05445 0.05500 0.05836 0.05994 0.06275 0.06614 0.06788 0.07111 0.07175 0.07250 0.07276 0.07910 0.07936 0.07979 0.08395 0.08808 0.08934 0.09099 0.09167 0.09700 0.10196 0.11571 0.11971 0.12311 0.12520 0.12744 0.13490 0.15119 0.15629 0.15781 0.15838 0.15983 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16044 0.16098 0.16821 0.17326 0.18079 0.18983 0.19610 0.19884 0.21203 0.22006 0.22053 0.22866 0.22952 0.22967 0.23921 0.24069 0.24257 0.24479 0.24883 0.24948 0.25028 0.25456 0.25784 0.27555 0.27839 0.28270 0.28437 0.28869 0.29199 0.29714 0.30964 0.31202 0.31823 0.32160 0.32286 0.32417 0.32481 0.32487 0.32560 0.32728 0.32742 0.32759 0.32862 0.33007 0.33037 0.33078 0.33158 0.33182 0.33195 0.33328 0.33436 0.33551 0.33597 0.33689 0.33730 0.33881 0.33907 0.33954 0.34491 0.34520 0.34665 0.34779 0.34887 0.34922 0.34976 0.34995 0.35015 0.35041 0.35497 0.36501 0.39722 0.41508 0.41542 0.41587 0.41612 0.43925 0.44923 0.45096 0.45256 0.45462 0.45492 0.46386 0.48956 0.51076 0.88498 RFO step: Lambda=-1.78059579D-08. 1 2 0.00090222 0.00000080 0.00000074 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 2.64184 2.81798 2.37538 2.79818 2.80410 2.80875 2.96932 2.88480 2.87117 2.86826 2.90300 2.81555 2.06649 2.06487 2.06771 2.67737 2.67766 2.68164 2.67352 2.66765 2.07244 2.66285 2.07164 2.66705 2.07254 2.67074 2.07104 2.68083 2.07288 2.68367 2.07341 2.68145 2.07352 2.67844 2.07331 2.91027 2.08581 2.07925 2.87122 2.87029 2.08807 2.10678 2.91591 2.09005 2.12428 2.91346 2.12193 2.08811 2.92244 2.09260 2.09259 2.92151 2.09226 2.09216 2.09108 2.09793 2.08568 2.09209 2.08904 2.08618 2.08806 2.09460 2.03978 1.98266 1.96791 1.94659 2.01842 2.08517 2.05849 2.09283 1.98808 2.11394 2.00193 2.13866 2.05385 1.95775 2.06197 2.05888 2.01968 2.03806 2.01911 2.08840 2.12813 2.06585 2.09136 2.12835 2.06276 2.15109 1.96299 2.16911 2.10801 2.08261 2.09257 2.10993 2.08576 2.08750 2.10712 2.08639 2.08964 2.10892 2.08687 2.08739 2.11367 2.08716 2.08235 2.11416 2.08603 2.08299 2.11461 2.08581 2.08276 2.11473 2.08601 2.08244 1.91137 1.90110 1.83116 1.95333 1.93326 1.92938 2.05708 2.11619 2.10987 2.05565 2.11031 2.11703 1.92242 1.90969 1.96457 1.89057 1.90903 1.86539 1.93357 1.89146 1.94212 1.92140 1.90100 1.87339 1.93765 1.93020 1.90051 1.90433 1.92397 1.86591 1.93492 1.91093 1.89441 1.93189 1.91014 1.88036 1.92977 1.89839 1.90987 1.91308 1.93179 1.87997 1.92327 1.92794 1.90804 1.93000 1.90732 1.86623 1.94601 1.93952 1.94602 1.87637 1.88353 1.86887 1.94749 1.94751 1.93701 1.88463 1.87467 1.86894 0.10984 -3.03162 1.56288 -0.57854 -2.64462 -2.55883 -0.48241 1.58885 1.48799 -2.71878 -0.64752 3.00428 0.89460 -1.16129 -1.03161 -3.14129 1.08600 -2.99196 1.17472 -0.87065 1.03613 -1.08037 -3.12574 2.43771 -0.00089 -0.04017 -2.47877 -2.60839 -0.03931 -0.05057 2.51851 2.37846 -0.80685 1.20162 -1.98370 -1.39007 1.70780 1.38178 -1.80138 2.59635 -0.58681 -1.10693 1.99309 -0.00510 -2.47359 2.56310 0.09461 1.10919 -2.03227 -0.12325 3.01847 -2.71943 0.42230 3.10152 -0.03987 0.00209 -3.13930 -3.10030 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0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00008 -0.00007 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00012 -0.00011 -0.00001 -0.00004 0.00002 -0.00006 0.00006 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00012 0.00017 -0.00004 0.00002 0.00001 0.00004 -0.00002 0.00012 0.00004 0.00003 -0.00029 -0.00039 -0.00038 -0.00014 -0.00024 -0.00023 0.00008 0.00009 0.00010 -0.00005 -0.00004 -0.00003 -0.00017 -0.00016 -0.00018 0.00001 0.00001 0.00000 0.00012 0.00013 0.00011 0.00012 -0.00010 -0.00006 -0.00007 -0.00003 -0.00039 -0.00040 -0.00031 -0.00032 -0.00036 -0.00037 0.00024 0.00016 0.00030 0.00023 0.00028 0.00021 -0.00001 0.00001 0.00015 0.00016 0.00003 -0.00003 0.00007 0.00001 -0.00005 -0.00011 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00009 0.00001 0.00008 -0.00024 -0.00019 -0.00016 -0.00011 0.00026 0.00014 0.00018 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00006 -0.00010 0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00001 -0.00009 0.00013 0.00002 0.00004 0.00015 0.00004 0.00015 0.00023 0.00064 0.00013 0.00053 -0.00005 -0.00015 -0.00006 -0.00017 -0.00022 -0.00063 -0.00011 -0.00052 -0.00044 -0.00035 -0.00037 -0.00041 -0.00032 -0.00034 -0.00037 -0.00029 -0.00031 -0.00259 -0.00266 -0.00265 -0.00248 -0.00255 -0.00254 -0.00030 -0.00013 -0.00018 0.00012 0.00029 0.00024 0.00006 0.00005 0.00005 0.00004 0.00002 0.00002 0.00007 0.00006 0.00006 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00003 0.00002 2.64186 2.81799 2.37538 2.79821 2.80417 2.80878 2.96942 2.88480 2.87118 2.86823 2.90304 2.81550 2.06649 2.06487 2.06771 2.67737 2.67766 2.68157 2.67361 2.66764 2.07244 2.66292 2.07163 2.66706 2.07254 2.67066 2.07103 2.68083 2.07288 2.68358 2.07340 2.68144 2.07351 2.67853 2.07331 2.91026 2.08580 2.07926 2.87122 2.87030 2.08807 2.10679 2.91590 2.09006 2.12425 2.91348 2.12193 2.08811 2.92243 2.09260 2.09259 2.92149 2.09226 2.09216 2.09108 2.09793 2.08568 2.09211 2.08902 2.08619 2.08806 2.09454 2.03980 1.98256 1.96790 1.94655 2.01831 2.08525 2.05838 2.09292 1.98811 2.11394 2.00182 2.13864 2.05384 1.95784 2.06196 2.05887 2.01965 2.03802 2.01915 2.08841 2.12813 2.06585 2.09141 2.12831 2.06274 2.15110 1.96295 2.16913 2.10801 2.08259 2.09258 2.10994 2.08581 2.08743 2.10712 2.08639 2.08965 2.10892 2.08681 2.08744 2.11367 2.08717 2.08235 2.11416 2.08599 2.08304 2.11461 2.08581 2.08276 2.11474 2.08607 2.08238 1.91136 1.90109 1.83114 1.95341 1.93319 1.92940 2.05709 2.11615 2.10990 2.05565 2.11043 2.11693 1.92241 1.90966 1.96460 1.89052 1.90909 1.86541 1.93356 1.89144 1.94209 1.92140 1.90103 1.87341 1.93764 1.93020 1.90051 1.90432 1.92397 1.86592 1.93490 1.91093 1.89441 1.93189 1.91016 1.88036 1.92979 1.89838 1.90986 1.91307 1.93180 1.87997 1.92327 1.92795 1.90803 1.93000 1.90734 1.86622 1.94601 1.93949 1.94605 1.87632 1.88356 1.86888 1.94746 1.94738 1.93718 1.88458 1.87469 1.86895 0.10988 -3.03165 1.56300 -0.57849 -2.64459 -2.55912 -0.48280 1.58847 1.48785 -2.71901 -0.64774 3.00436 0.89470 -1.16119 -1.03166 -3.14133 1.08597 -2.99213 1.17456 -0.87083 1.03614 -1.08036 -3.12575 2.43783 -0.00076 -0.04006 -2.47865 -2.60849 -0.03937 -0.05064 2.51848 2.37807 -0.80725 1.20131 -1.98401 -1.39043 1.70743 1.38202 -1.80122 2.59666 -0.58658 -1.10665 1.99330 -0.00511 -2.47358 2.56324 0.09477 1.10922 -2.03230 -0.12318 3.01849 -2.71947 0.42219 3.10149 -0.03991 0.00207 -3.13933 -3.10028 0.04901 -0.00187 -3.13577 3.12031 -0.01904 0.01881 -3.12054 -3.11509 0.03104 -0.01449 3.13164 -0.00429 3.13743 3.13711 -0.00436 -0.00577 3.13589 3.13357 -0.00795 0.00388 -3.13650 3.13777 -0.00262 -0.00298 3.14029 3.13408 -0.00584 0.00606 -3.12534 -3.13566 0.01612 -0.01168 3.10950 3.12984 -0.03216 -0.00586 3.12558 3.13453 -0.01722 0.01601 -3.10509 -3.12725 0.03484 3.08332 0.99534 -1.03187 -1.08980 3.10541 1.07820 1.07198 -1.01600 -3.04320 -0.21121 1.88176 -2.31787 2.94088 -1.24934 0.83422 2.81797 0.70807 -1.37493 -0.34476 -2.45466 1.74553 0.98344 3.11983 -1.11508 3.07526 -1.07153 0.97674 -1.15822 0.97817 3.02644 -0.98609 1.11541 -3.11830 1.14554 -3.03614 -0.98666 -3.09359 -0.99209 1.05739 -0.93907 -3.07679 1.15744 -3.06322 1.08224 -0.96671 1.15004 -0.98768 -3.03664 0.93822 3.07474 -1.15870 -1.15448 0.98204 3.03178 3.05751 -1.08916 0.96058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.005357 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.196602e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 28 9 18 9 21 22 23 5 6 7 8 6 9 29 30 31 10 12 11 13 14 32 15 33 16 34 17 35 19 36 20 37 19 38 20 39 21 40 41 27 28 42 43 24 44 45 25 46 47 26 48 49 26 50 51 52 53 54 55 56 57 58 59 1.398 1.4912 1.257 1.4807 1.4839 1.4863 1.5713 1.5266 1.5194 1.5178 1.5362 1.4899 1.0935 1.0927 1.0942 1.4168 1.417 1.4191 1.4148 1.4117 1.0967 1.4091 1.0963 1.4113 1.0967 1.4133 1.0959 1.4186 1.0969 1.4201 1.0972 1.419 1.0973 1.4174 1.0971 1.5401 1.1038 1.1003 1.5194 1.5189 1.105 1.1149 1.543 1.106 1.1241 1.5417 1.1229 1.105 1.5465 1.1074 1.1073 1.546 1.1072 1.1071 1.1066 1.1102 1.1037 1.1071 1.1055 1.104 1.105 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 9 21 21 22 5 5 6 6 7 4 4 6 6 9 4 4 5 5 30 4 4 10 4 4 11 1 1 2 7 7 14 8 8 15 7 7 16 8 8 17 10 10 19 11 11 20 12 12 19 13 13 20 1 1 1 21 21 40 14 14 16 15 15 17 3 3 3 18 18 42 3 3 3 24 24 44 3 3 3 25 25 46 22 22 22 26 26 48 23 23 23 26 26 50 24 24 24 25 25 52 19 19 19 54 54 55 20 20 20 57 57 58 1 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 18 22 23 23 7 8 7 8 8 9 29 9 29 29 30 31 30 31 31 10 12 12 11 13 13 2 5 5 14 32 32 15 33 33 16 34 34 17 35 35 19 36 36 20 37 37 19 38 38 20 39 39 21 40 41 40 41 41 16 27 27 17 28 28 18 42 43 42 43 43 24 44 45 44 45 45 25 46 47 46 47 47 26 48 49 48 49 49 26 50 51 50 51 51 25 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 116.871 113.5978 112.7529 111.5314 115.6468 119.4712 117.9428 119.9101 113.9086 121.1197 114.7021 122.536 117.6769 112.1709 118.1425 117.9651 115.7189 116.7722 115.6865 119.6565 121.933 118.3646 119.8259 121.9452 118.1875 123.2484 112.471 124.2807 120.7801 119.3245 119.8954 120.8899 119.5052 119.6048 120.7293 119.5415 119.7278 120.832 119.5686 119.5989 121.1043 119.5857 119.3099 121.1325 119.5208 119.3467 121.1584 119.508 119.3335 121.1653 119.5198 119.3148 109.5134 108.9251 104.9176 111.9173 110.7677 110.5451 117.8623 121.2487 120.8865 117.7799 120.912 121.2971 110.1466 109.4173 112.5618 108.3219 109.3794 106.8792 110.7853 108.3729 111.275 110.0881 108.9194 107.3376 111.0193 110.5921 108.8913 109.1099 110.2354 106.9088 110.8625 109.4882 108.5416 110.6891 109.4429 107.7366 110.5679 108.7696 109.4274 109.6114 110.6831 107.7143 110.1951 110.4628 109.3229 110.581 109.2815 106.9271 111.4981 111.1263 111.499 107.5078 107.9183 107.0783 111.5828 111.5841 110.9824 107.9812 107.4107 107.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 18 18 9 9 9 22 22 22 23 23 23 21 21 21 23 23 23 21 21 21 22 22 22 7 7 8 8 7 7 8 8 5 5 6 6 8 8 5 5 6 6 7 7 9 9 29 29 4 4 6 6 29 29 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 7 7 32 32 8 8 33 33 7 7 34 34 8 8 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 1 1 1 40 40 40 41 41 41 14 14 14 16 16 16 15 15 15 17 17 17 3 3 3 44 44 44 45 45 45 3 3 3 46 46 46 47 47 47 22 22 22 48 48 48 49 49 49 23 23 23 50 50 50 51 51 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 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 24 25 25 25 25 25 25 25 25 9 9 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 27 27 27 27 27 27 28 28 28 28 28 28 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 2 5 21 40 41 18 42 43 18 42 43 24 44 45 24 44 45 25 46 47 25 46 47 9 29 9 29 30 31 30 31 10 12 10 12 10 12 11 13 11 13 11 13 30 31 30 31 1 2 1 2 1 2 14 32 14 32 16 34 16 34 15 33 15 33 17 35 17 35 19 36 19 36 20 37 20 37 19 38 19 38 20 39 20 39 16 27 16 27 17 28 17 28 14 27 14 27 15 28 15 28 3 42 43 3 42 43 3 42 43 54 55 56 54 55 56 57 58 59 57 58 59 26 48 49 26 48 49 26 48 49 26 50 51 26 50 51 26 50 51 25 52 53 25 52 53 25 52 53 24 52 53 24 52 53 24 52 6.2934 -173.6993 89.5462 -33.1476 -151.5253 -146.6104 -27.6401 91.0344 85.2553 -155.7745 -37.1 172.1325 51.257 -66.5372 -59.107 -179.9825 62.2233 -171.4265 67.3066 -49.8846 59.3661 -61.9008 -179.092 139.6704 -0.051 -2.3018 -142.0232 -149.4499 -2.2526 -2.8975 144.2999 136.2759 -46.2292 68.8477 -113.6574 -79.6452 97.8498 79.1703 -103.2114 148.7601 -33.6217 -63.4224 114.1958 -0.2921 -141.7261 146.8547 5.4206 63.552 -116.4405 -7.0617 172.9457 -155.8116 24.1958 177.7039 -2.2846 0.1199 -179.8686 -177.6341 2.8028 -0.108 -179.6711 178.7943 -1.0801 1.0872 -178.7871 -178.4961 1.7701 -0.8404 179.4258 -0.2452 179.762 179.7433 -0.2495 -0.3282 179.6697 179.546 -0.4561 0.2213 -179.7105 179.7836 -0.1482 -0.1712 179.9307 179.5625 -0.3356 0.3447 -179.0774 -179.6625 0.9154 -0.6825 178.1248 179.3196 -1.8732 -0.333 179.0913 179.5989 -0.9768 0.93 -177.8725 -179.1717 2.0259 176.686 57.0487 -59.1005 -62.4176 177.9451 61.7959 61.4414 -58.1959 -174.3451 -11.9529 107.969 -132.6523 168.6425 -71.4357 47.943 161.4746 40.5767 -78.767 -19.7603 -140.6583 99.998 56.3432 178.7504 -63.892 176.1973 -61.3954 55.9622 -66.3655 56.0417 173.3993 -56.4982 63.9092 -178.6636 65.6352 -173.9575 -56.5302 -177.2497 -56.8423 60.5849 -53.8031 -176.2854 66.3174 -175.5089 62.0087 -55.3884 65.8941 -56.5883 -173.9854 53.7555 176.1683 -66.39 -66.1476 56.2652 173.707 175.1814 -62.4058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 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-0.00076 -0.02430 0.02028 0.00004 0.00363 -0.00146 0.00660 -0.01445 0.00124 -0.00189 0.05062 0.01156 0.00235 -0.01325 0.02035 0.01135 0.10305 0.02299 -0.06245 -0.03398 0.02229 0.01632 -0.02611 -0.02210 0.02972 0.02612 0.00376 0.04250 0.00114 0.01341 0.02514 0.02930 0.01422 -0.00762 0.02025 -0.01247 -0.01990 0.02821 -0.01753 -0.01866 -0.04002 -0.01632 -0.00668 -0.00156 -0.01998 0.01706 -0.02919 -0.00992 -0.01612 -0.01614 -0.01056 0.00198 0.01941 0.01538 0.02338 0.00980 0.02571 -0.03365 0.00482 -0.00038 0.00271 0.01314 -0.05423 -0.00990 0.01818 0.00592 -0.00971 0.02753 0.01948 -0.00816 -0.01692 0.01589 0.01467 0.00869 0.02159 0.00307 0.01359 -0.01261 -0.01643 0.03186 0.01939 0.03320 -0.02158 0.01226 -0.04049 0.04954 0.00149 0.02560 0.01481 0.01905 0.01171 0.00299 0.01889 0.01367 0.02881 -0.03829 -0.01355 0.02390 0.00539 0.04602 -0.00759 0.00106 0.02471 0.05456 -0.01008 -0.01932 -0.05926 -0.03403 -0.05299 -0.01002 0.08187 0.03261 -0.00615 0.01867 -0.04323 0.00505 0.05289 0.01275 0.02646 -0.01946 0.00692 0.02417 -0.03974 0.03552 0.03177 -0.00186 0.04238 0.04012 0.07516 0.02791 -0.05262 -0.11901 -0.12462 0.16769 0.16870 0.14709 -0.02908 -0.12219 0.06394 0.07089 0.00234 0.03066 0.11333 -0.06307 0.05471 0.04859 -0.03274 -0.01595 0.05753 -0.11078 -0.05775 0.11005 0.16632 0.07324 -0.26591 0.03435 -0.06333 0.76779 -0.37366 0.03924 -0.19726 0.34095 0.17634 0.16023 0.10828 -0.07230 0.03874 -0.05547 -0.02168 -0.19970 0.05984 -0.30627 0.10396 -0.11112 -0.29803 -0.11280 -0.13665 -0.09650 -0.34694 0.24995 -0.55030 0.41911 -0.24829 -0.07751 0.07434 -0.00085 -0.06002 -0.13293 -0.08159 0.02783 0.02284 -0.05559 0.04695 -0.02421 0.00769 0.01236 0.00796 -0.00027 -0.00321 0.00176 -0.00240 0.00302 -0.00190 -0.00016 -0.00337 0.00447 -0.00227 0.00521 0.00715 0.00172 -0.00291 -0.00185 0.00419 0.00044 0.00221 0.00373 0.00017 -0.00076 -0.00302 -0.00347 0.00226 -0.00038 -0.00105 -0.00005 -0.00008 0.00013 0.00045 -0.00013 0.00036 0.00018 -0.00056 0.00008 -0.00036 -0.00008 0.00010 0.00045 0.00007 0.00019 0.00063 -0.00028 0.00002 0.00011 0.00028 0.00014 0.00031 0.00005 0.00340 0.00004 0.00004 0.00002 0.00001 0.00038 0.00057 0.00156 -0.00662 -0.00614 -0.00426 0.00017 0.00058 -0.00299 0.00175 0.00068 -0.00135 -0.00311 0.01262 0.01458 0.00157 -0.00154 -0.01693 0.00706 0.00726 -0.00165 -0.00005 0.02101 0.01179 -0.00033 -0.00503 0.00238 -0.00004 -0.00234 0.01687 -0.01357 -0.03447 0.00922 -0.02500 -0.01759 0.01196 0.00503 0.00070 0.00892 0.02633 0.07642 0.05191 0.01909 -0.00527 -0.01742 -0.01117 0.02465 0.04074 -0.08656 -0.01538 -0.07904 0.01188 -0.02455 0.04053 0.04750 0.02398 0.04818 0.03948 -0.00599 -0.03738 -0.01372 0.01113 0.02812 0.00648 -0.00182 -0.00180 -0.01381 -0.00105 0.01422 0.02371 0.02645 -0.04422 -0.05438 0.02336 -0.06579 0.10189 -0.05869 0.06440 -0.07900 0.21422 -0.65086 0.00224 0.10673 -0.19993 0.05636 -0.01421 0.01721 -0.07912 0.06766 -0.11282 0.00900 0.01289 -0.53027 0.03905 0.03816 -0.01482 -0.15888 0.16930 -0.28130 0.11558 0.11688 0.74968 0.38541 -0.01196 0.03139 0.16940 0.15384 1.15528 0.19540 -0.81122 0.05726 0.33482 0.17099 -0.37058 -0.38298 0.36136 0.18130 -0.13601 0.34743 -0.22952 0.13043 0.11518 0.13327 0.16994 -0.25313 0.31682 -0.40351 -0.41435 0.42853 -0.18685 -0.28591 -0.33824 -0.11628 0.10290 -0.32593 -0.32178 0.17912 -0.21845 -0.22713 -0.34514 -0.20638 -0.20491 0.04412 0.19428 0.26454 0.38004 0.08698 0.24838 0.21729 -0.05414 0.14674 -0.00314 -0.22212 -0.40493 -0.12607 0.04412 0.07121 -0.13333 0.27139 0.16915 0.04653 -0.22279 0.15969 0.15909 -0.01197 0.14631 0.12298 0.02634 0.13125 0.18509 0.07690 0.26225 -0.15285 0.11051 0.07479 0.03975 0.43056 0.09217 0.16034 0.02889 0.35831 0.31528 -0.03672 -0.05819 0.23280 0.03931 -0.18425 -0.02269 0.42058 0.13017 0.34991 0.19723 0.01623 0.09410 0.29922 -0.03700 -0.25422 -0.21273 -0.27467 -0.30376 -0.12009 0.11416 0.11497 0.07835 0.03960 0.07109 0.08025 0.02539 -0.09123 -0.10727 -0.11215 0.08677 0.23103 0.01051 -0.09856 0.11812 -0.06439 0.12509 -0.14197 0.22304 0.15430 0.30004 0.27325 0.26703 -0.35152 -0.66426 -0.27733 0.08706 0.63187 -0.26636 -0.63841 -0.20051 0.06438 -0.41702 -0.09114 0.08364 -0.22263 -0.09170 -0.04349 0.09375 0.29295 0.30119 -0.09743 -0.07105 0.20293 0.32620 0.06614 0.05742 -1.39918 0.64825 -0.05524 0.47298 -0.67838 -0.48649 -0.35060 -0.18841 0.09736 0.07382 -0.19072 0.03106 0.59129 -0.44881 0.79134 0.16899 0.38993 0.53988 0.24706 0.22617 -0.02114 0.59779 -0.20960 0.66559 -0.44058 0.22270 -0.04719 -0.17994 -0.08346 0.10892 0.24018 0.08618 -0.02401 0.00069 0.08026 -0.12157 0.12900 0.00655 -0.04656 -0.02719 -0.00317 0.01543 -0.01032 0.01035 -0.03161 -0.00678 -0.01459 0.00431 -0.02485 0.00558 -0.06693 -0.10161 0.01468 0.04080 0.05366 -0.02614 -0.00340 -0.01521 -0.00043 0.00380 0.00139 -0.00068 -0.00150 -0.00809 0.00522 0.00620 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 -0.3015 2.3181 0.2816 2.3545 -149.4394 -167.5652 -161.6790 3.9676 -1.9571 1.1886 10.1218 -8.0040 -2.1178 3.9676 -1.9571 1.1886 -79.5413 13.2067 -71.8204 10.1815 8.8954 -51.7371 -29.6087 7.9941 -9.7488 -10.0754 -14400.0172 -2766.9225 -1238.6719 -92.3295 -363.6646 76.7522 63.3534 -440.3005 94.2779 -3018.6090 -2665.8229 -675.4553 95.4664 -149.5086 24.3518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:27,28,26,24,25,14,16,15,17,10,12,11,13,22,23,21,18,6,19,20,7,8,5,9,4,3,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s22;s23;s24s25;s19;s20;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441369 0.0837638 0.0760109 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= 315 318 319 320 321 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21565 LenP2D= 64840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.08D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 319 321 321 324 324 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1174.31221247189 -1174.42190791391 -0.109695442023 -1174.69710606971 -0.275198155798 -1173.14737970245 1.549726367254 -1174.64774628943 -1.500366586978 -1174.84017546695 -0.192429177524 -1174.84051542598 -0.000339959027 -1174.84115624085 -0.000640814869 -1174.84119109842 -0.000034857572 -1174.84155147479 -0.000360376368 -1174.84156300706 -0.000011532268 -1174.84155776666 0.000005240398 -1174.84156449760 -0.000006730938 -1174.84156470021 -0.000000202609 -1174.84156470801 -0.000000007808 -1174.84156470866 -0.000000000647 -1174.84156470877 -0.000000000107 -1174.84156470879 -0.000000000024 -1174.84156471 18 1.169879602458e+03 -7.938011005953e+03 2.991063457309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 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. -1.18606826e-01 9.12018255e-01 1.10805412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008937979 0.002158920 0.017701867 0.017758345 -0.023944664 -0.063826104 -0.006958556 0.013635542 -0.013774182 -0.002066916 -0.002243274 0.002975896 -0.002035371 -0.013008881 -0.006397796 -0.000559759 0.002912314 0.013822541 0.004040267 -0.005524233 0.003679661 0.000909108 -0.006918253 0.004252017 -0.021126516 0.015647551 0.049078182 0.001682523 0.002254029 0.005011118 -0.002527434 -0.003945192 -0.006458689 0.003653396 -0.002192268 -0.004047479 -0.003389728 0.000440192 0.004644068 -0.001998625 0.002315219 0.002122997 -0.000325275 0.000280212 -0.003513746 0.000235919 -0.000928764 -0.003454574 -0.000726564 0.002442586 0.003150978 -0.000198026 0.002145076 0.006090950 -0.006634154 0.001252032 -0.001290458 0.005589365 0.004727150 -0.000792487 0.008011451 -0.003532048 0.007697967 0.002411532 -0.007364575 0.011448068 0.001213364 -0.008392011 0.011522694 0.000740450 0.004853459 0.004135450 0.001909890 -0.006257084 -0.002398799 0.006214777 0.000585547 -0.000316535 -0.010963056 0.001905897 -0.004686829 0.006434983 0.009515001 -0.002549595 -0.000828253 0.006406337 0.000680659 0.004114756 0.000643282 -0.004144698 -0.006952047 -0.002596549 -0.003272321 0.001734194 0.000726091 0.004750601 -0.000302529 -0.002277463 -0.001577403 0.003146339 -0.002668717 -0.001318571 -0.002015805 -0.001486695 0.004268833 -0.004788140 0.002424029 0.002167464 0.003474538 0.000699368 -0.004480423 -0.002143945 -0.001705131 -0.005215439 0.001825872 0.004620095 0.003232398 0.002363637 -0.000341041 -0.001576379 0.006222501 0.002417999 -0.005450393 0.005319818 -0.004256742 0.000642399 0.003825992 -0.000905488 -0.000465575 0.000512494 -0.001503731 -0.003170237 -0.001494509 0.001547272 -0.005865642 -0.002032822 0.004814432 -0.002725420 0.000730154 0.003442704 -0.000380037 -0.000069191 0.002554830 -0.000339090 -0.001611676 -0.000845938 -0.001015720 -0.001614568 0.001075326 0.000306745 0.000034155 -0.000485485 -0.002337323 0.001193160 -0.000064379 0.000242900 -0.001944366 0.001033822 -0.001845293 -0.001450128 0.001921181 0.003689399 -0.000494368 0.002133613 -0.004281650 -0.002002532 -0.003627326 -0.002346514 0.000041241 0.001679105 0.004137603 -0.000848417 0.003469441 -0.003280005 0.003697036 -0.001663722 -0.002858051 0.063826104 0.008065715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1174.85774681663 -1174.85773545520 0.000011361433 -1174.85789063171 -0.000155176516 -1174.85789737595 -0.000006744235 -1174.85789225175 0.000005124202 -1174.85790071805 -0.000008466302 -1174.85790110755 -0.000000389501 -1174.85790112163 -0.000000014076 -1174.85790112174 -0.000000000115 -1174.85790112206 -0.000000000323 -1174.85790112195 0.000000000115 -1174.85790112 11 1.168776374379e+03 -7.869246561938e+03 2.957300143344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 402653184 MDV= 402413467 LenX= 402413467 LenY= 402296062 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794603 -18.747927 -13.982851 -10.019830 -9.940273 -9.935570 -9.921462 -9.914603 -9.914403 -9.913878 -9.913554 -9.912920 -9.911681 -9.909364 -9.906252 -9.902659 -9.902492 -9.902343 -9.901983 -9.901631 -9.901580 -9.900867 -9.900475 -9.893061 -9.892017 -9.886989 -9.886398 -9.884853 -0.994719 -0.917370 -0.835146 -0.813425 -0.774781 -0.770469 -0.718550 -0.704501 -0.697065 -0.674851 -0.672727 -0.671168 -0.670651 -0.634945 -0.617792 -0.606501 -0.573862 -0.557309 -0.555082 -0.546691 -0.541242 -0.534636 -0.524235 -0.503270 -0.490001 -0.484311 -0.467237 -0.461003 -0.437331 -0.429145 -0.417221 -0.414102 -0.409211 -0.406456 -0.400448 -0.399962 -0.394149 -0.391149 -0.384553 -0.379792 -0.372886 -0.371946 -0.370431 -0.369349 -0.367065 -0.360641 -0.351233 -0.348088 -0.343637 -0.339925 -0.338502 -0.334691 -0.329835 -0.320083 -0.312167 -0.309625 -0.305926 -0.300851 -0.296448 -0.293678 -0.292688 -0.283953 -0.276964 -0.276252 -0.269627 -0.265589 -0.256651 -0.244044 -0.225018 -0.222681 -0.218607 -0.213077 -0.202590 -0.158819 -0.049446 -0.042093 -0.035207 -0.031859 -0.025013 0.050929 0.071691 0.079313 0.082366 0.086043 0.088336 0.091669 0.096278 0.098893 0.102687 0.106357 0.108389 0.109994 0.116410 0.121605 0.127027 0.130126 0.130890 0.136033 0.138946 0.142715 0.145137 0.147933 0.151409 0.153647 0.155994 0.159413 0.159974 0.162198 0.167219 0.169738 0.174364 0.177823 0.181691 0.184231 0.186191 0.188691 0.192166 0.196890 0.200072 0.203672 0.204139 0.209014 0.211547 0.212450 0.216179 0.219137 0.224661 0.229793 0.230853 0.237402 0.240532 0.246308 0.249732 0.257178 0.260410 0.261248 0.267284 0.269313 0.277379 0.284221 0.291629 0.292255 0.301223 0.305070 0.306476 0.307825 0.318792 0.320844 0.326372 0.332596 0.335984 0.341569 0.342820 0.347737 0.353116 0.356138 0.356917 0.359329 0.362618 0.369557 0.371112 0.374324 0.379904 0.384230 0.389941 0.391780 0.394545 0.397689 0.405248 0.408210 0.410857 0.412680 0.420067 0.426049 0.427663 0.430561 0.433457 0.435289 0.441280 0.445146 0.448953 0.452621 0.455450 0.465912 0.479935 0.482888 0.487424 0.487833 0.495413 0.499330 0.507684 0.514342 0.516768 0.519860 0.530536 0.538219 0.544293 0.551051 0.561402 0.565326 0.576548 0.590626 0.613148 0.628126 0.630616 0.634830 0.639637 0.647613 0.661589 0.686639 0.703801 0.717387 0.728582 0.742471 0.748386 0.766032 0.773865 0.783152 0.787510 0.805395 0.812572 0.826329 0.843369 0.849267 0.860163 0.874570 0.886905 0.892223 0.898901 0.906153 0.907321 0.921474 0.932389 0.940754 0.950303 0.958447 0.967545 0.973493 0.976909 0.983010 0.999897 1.006304 1.006471 1.015231 1.023984 1.031958 1.034315 1.046932 1.055272 1.062455 1.072924 1.083232 1.095115 1.100711 1.108261 1.118058 1.128180 1.141229 1.152329 1.165576 1.174047 1.175058 1.182159 1.190954 1.207963 1.210565 1.222054 1.239500 1.247489 1.253203 1.272258 1.292760 1.306035 1.315429 1.340584 1.354772 1.396575 1.404001 1.413532 1.436415 1.475461 1.497987 1.513415 1.573393 1.732000 1.799338 22.295529 22.405187 22.440589 22.483953 22.539841 22.542093 22.578076 22.581181 22.585669 22.588791 22.590085 22.605776 22.616471 22.643864 22.652706 22.660622 22.663674 22.676567 22.680699 22.697793 22.703086 22.721261 22.727082 22.784285 22.811737 31.559688 41.533953 41.573151 29.115530 29.117041 22.049196 15.956628 15.958000 15.956151 15.954869 15.956552 15.956452 15.954178 15.954467 15.958579 15.957124 15.958252 15.955657 15.954030 15.954312 15.954135 15.954939 15.954815 15.954733 15.954364 15.954135 15.955993 15.956100 15.958673 15.957663 15.957729 2.477609 2.808514 1.703248 1.456260 1.485512 1.491862 1.407835 1.534708 1.530565 1.532467 1.572860 1.563010 1.599289 1.479139 1.506969 1.641136 1.515972 1.504863 1.406698 1.467596 1.461615 1.493577 1.466947 1.340612 1.397155 1.246805 1.237084 1.140330 1.165298 1.161305 1.260648 1.302799 1.228639 1.327713 1.374300 1.354316 1.366227 1.437697 1.279470 1.472665 0.984132 0.934329 1.181921 1.208975 1.189940 1.350744 1.343678 1.366026 1.149378 1.211299 1.199988 1.246825 1.289491 1.136336 1.485490 1.273888 1.445958 1.323891 1.135928 1.381315 1.397618 1.626254 1.192889 1.501830 1.428925 1.373962 1.506565 2.229592 1.132829 1.158809 1.873469 1.767806 1.297596 1.678904 1.829287 1.395307 1.560538 1.629962 1.497110 1.963419 1.209971 1.253599 1.187047 1.515919 1.245950 1.153945 1.382013 1.157295 1.180398 1.224912 1.397508 1.121814 1.269528 1.277563 1.093811 1.170741 1.210556 1.127814 1.187250 1.200943 1.376785 1.314439 1.288620 1.230233 1.315667 1.237756 1.170197 1.109526 1.329799 1.380524 1.397702 1.041448 1.296335 1.120274 1.342870 1.011184 1.438298 1.388833 1.205333 1.397073 1.185853 1.189235 1.502187 1.337460 1.238040 1.261329 1.402073 1.479001 1.289183 1.313859 1.559434 1.564608 1.615267 1.471046 1.386755 1.530118 1.236001 1.308111 1.638478 1.321274 1.554775 1.424776 1.423765 1.376181 1.548030 1.556578 1.480930 1.494035 1.884795 1.616872 1.529034 1.521100 1.661102 1.776858 1.803701 1.646998 1.552151 1.840253 1.781571 1.981050 1.680537 2.021831 1.782535 2.147904 2.122621 2.013900 2.013868 2.038092 1.969208 1.978568 2.127494 1.855935 2.144188 1.935417 2.208978 1.942652 1.913654 2.063950 2.091125 1.820903 2.099517 1.764711 2.027794 1.893928 2.146599 2.248160 2.212518 2.209056 1.996043 2.435424 2.044251 2.104912 2.109033 2.557704 1.966517 2.099863 1.906264 2.274249 2.036589 1.954861 2.034260 1.962153 2.057774 2.550500 3.064303 3.103028 3.060623 2.168862 1.967540 2.164115 1.785889 2.186248 2.232311 2.448030 2.264502 2.257953 2.301663 2.388797 2.304258 2.358962 2.393623 2.272056 2.355497 2.840883 2.472016 2.644661 2.874417 2.836474 2.790006 2.779362 2.983882 2.709221 2.902610 2.756190 2.959444 2.931021 2.868094 2.998051 2.965856 3.045979 2.981000 2.984987 3.003874 2.975083 2.921159 2.995558 2.911901 2.960223 2.904790 2.709200 2.711973 2.876484 2.697500 2.734584 2.607271 2.803941 2.639646 2.707748 2.675022 2.706899 2.704050 2.734232 2.588586 2.696323 2.790075 2.839058 2.661432 2.727935 2.813121 2.711347 2.776292 2.750657 2.856058 2.832127 2.875448 2.889334 2.825710 2.998251 2.889810 2.885367 2.968933 2.989021 3.003391 4.139434 5.095295 5.171827 57.412394 57.407447 57.408385 57.408502 57.414040 57.411794 57.409064 57.408593 57.408208 57.410898 57.410627 57.393620 57.403374 57.390813 57.389925 57.383150 57.384343 57.370773 57.387494 57.393865 57.393332 57.398394 57.398247 57.381462 57.387331 80.071943 105.847876 105.839850 1.168776374379D+03 PT26916.500S 2017-11-23T01:03:20.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13233 0.85931 0.94697 0.88727 1.01288 1.24937 1.18342 0.17789 0.45869 0.33282 1.13243 0.85922 0.96948 0.84309 1.27756 1.03428 1.10555 0.39276 0.35243 0.25978 1.15952 0.83073 0.83659 0.79385 0.91126 0.96905 1.09487 0.10238 0.13515 0.26456 1.17417 0.81388 0.72639 0.56152 0.90082 0.84358 0.90626 0.04465 -0.00979 0.06558 1.17416 0.81411 0.72811 0.60138 0.88819 0.88170 0.91464 0.10459 0.11063 0.11281 1.17418 0.81426 0.72969 0.65848 0.95849 0.88770 0.85352 0.24152 0.17288 0.10638 1.17434 0.81380 0.75442 0.40444 0.88474 0.81981 0.90800 -0.14291 0.09203 -0.22438 1.17433 0.81381 0.75298 0.41645 0.82685 0.87751 0.91000 0.04003 -0.09304 -0.23195 1.17453 0.81377 0.80727 0.23161 0.91092 0.74940 0.82425 0.04957 0.15725 0.07847 1.17435 0.81395 0.75106 0.54661 0.91183 0.80376 0.91698 0.07604 0.20775 0.22402 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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 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240943 -0.226585 -0.097955 -0.027062 -0.330329 -0.597088 0.515702 0.513024 0.202952 -0.426358 -0.416170 -0.413483 -0.434354 -0.442523 -0.407477 -0.387320 -0.444553 -0.326941 0.470565 0.469471 -0.336590 -0.369900 -0.369307 -0.395446 -0.400504 -0.399698 -0.825370 -0.831240 0.272958 0.256880 0.240461 0.234729 0.254037 0.245767 0.239721 0.235490 0.240955 0.235284 0.236499 0.228799 0.233017 0.233516 0.235743 0.212258 0.171925 0.183642 0.211603 0.192296 0.203819 0.205578 0.193906 0.213197 0.191185 0.225426 0.232322 0.229621 0.224659 0.236818 0.223374 0.00000 -9.93557 -9.92146 -9.91460 -9.91440 -9.91388 -9.91355 -9.91292 -9.91168 -9.90936 -9.90625 -9.90266 -9.90249 -9.90234 -9.90198 -9.90163 -9.90158 -9.90087 -9.90047 -9.89306 -9.89202 -9.88699 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13239 0.85928 0.94835 0.90583 1.00580 1.23310 1.17861 0.20490 0.43503 0.36449 1.13253 0.85915 0.97458 0.85796 1.27412 1.03684 1.06553 0.41124 0.34039 0.30494 1.15938 0.83091 0.82679 0.75889 0.93205 0.96479 1.11791 0.10633 0.11362 0.27468 1.17425 0.81390 0.72647 0.57079 0.88312 0.83351 0.90211 0.05951 -0.01057 0.05923 1.17420 0.81411 0.72915 0.60722 0.87996 0.87529 0.91312 0.10173 0.11504 0.13265 1.17422 0.81425 0.73127 0.65811 0.95052 0.88401 0.85069 0.25891 0.17028 0.10029 1.17438 0.81386 0.75242 0.43549 0.87169 0.83137 0.88652 -0.12261 0.03085 -0.16856 1.17437 0.81385 0.75142 0.44945 0.81536 0.85426 0.92058 0.06763 -0.05931 -0.29388 1.17463 0.81385 0.80592 0.25894 0.89830 0.75594 0.78526 0.05034 0.14193 0.08677 1.17438 0.81397 0.75045 0.56292 0.89561 0.81743 0.89999 0.07795 0.20119 0.22484 1.17437 0.81395 0.74982 0.57386 0.81710 0.87366 0.92546 0.17034 0.15950 0.15214 1.17438 0.81399 0.74998 0.56647 0.90971 0.82581 0.88020 0.15359 0.23785 0.12138 1.17438 0.81397 0.75018 0.57477 0.81670 0.86648 0.92949 0.20315 0.10670 0.18919 1.17440 0.81403 0.75162 0.55046 0.90677 0.82100 0.88189 0.18498 0.22581 0.10062 1.17439 0.81402 0.74935 0.56069 0.82358 0.86471 0.92548 0.19548 0.11614 0.15817 1.17439 0.81403 0.74944 0.56020 0.89503 0.82215 0.89556 0.06268 0.18899 0.21424 1.17439 0.81403 0.74931 0.55948 0.82123 0.87409 0.91673 0.20728 0.19663 0.11198 1.17446 0.81404 0.75131 0.61811 0.65564 0.95201 0.96477 0.05120 0.12600 0.20518 1.17443 0.81406 0.75796 0.39563 0.88111 0.81035 0.87670 -0.09953 0.05104 -0.10409 1.17443 0.81405 0.75718 0.39951 0.80776 0.85011 0.91167 0.08662 -0.02662 -0.22126 1.17432 0.81416 0.73547 0.62773 0.79718 0.90963 0.93424 0.03352 0.10960 0.20021 1.17436 0.81421 0.73277 0.62622 0.88049 0.80599 0.93409 0.08991 0.09708 0.21218 1.17435 0.81419 0.73178 0.63045 0.89036 0.89909 0.83623 0.08272 0.17628 0.13093 1.17429 0.81422 0.72415 0.62177 0.85739 0.90648 0.89390 0.07342 0.16725 0.15418 1.17429 0.81423 0.72402 0.62299 0.85629 0.87864 0.92455 0.06665 0.13385 0.19696 1.17431 0.81428 0.72419 0.61328 0.90394 0.86381 0.88481 0.19950 0.08145 0.13949 1.17420 0.81432 0.72338 0.73060 0.88312 0.92666 0.92078 0.17216 0.23610 0.22823 1.17419 0.81430 0.72261 0.73782 0.90519 0.89220 0.93294 0.20237 0.18494 0.25276 0.51167 0.20104 0.50939 0.22536 0.51182 0.24402 0.51562 0.25069 0.51605 0.24781 0.51575 0.23345 0.51666 0.25086 0.51655 0.25530 0.51625 0.25465 0.51616 0.25450 0.51665 0.25431 0.51109 0.25455 0.51469 0.25361 0.51422 0.25847 0.51221 0.26351 0.51768 0.27095 0.51017 0.32835 0.51030 0.31462 0.51824 0.26386 0.51387 0.29627 0.51202 0.28497 0.51213 0.28350 0.51375 0.29358 0.51561 0.27096 0.51299 0.29860 0.51117 0.26518 0.50717 0.25891 0.50868 0.26363 0.51080 0.26435 0.50923 0.26285 0.50712 0.25900 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267793 -0.257273 -0.085358 -0.012322 -0.342481 -0.592559 0.494584 0.506271 0.228113 -0.418723 -0.410199 -0.433353 -0.425022 -0.411577 -0.382019 -0.376690 -0.425151 -0.312718 0.442358 0.446539 -0.336054 -0.367297 -0.366381 -0.387064 -0.392476 -0.399069 -0.809540 -0.819329 0.287290 0.265251 0.244161 0.233691 0.236141 0.250799 0.232485 0.228158 0.229099 0.229332 0.229045 0.234360 0.231701 0.227309 0.224275 0.211373 0.161486 0.175083 0.217901 0.189854 0.203007 0.204372 0.192672 0.213430 0.188407 0.223651 0.233913 0.227682 0.224852 0.227925 0.233878 0.00000 -1.68401669e-01 1.05588476e+00 6.36680072e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4280 2.6838 0.1618 2.7225 -148.4262 -170.7390 -159.7996 5.0454 0.5403 1.0206 11.2288 -11.0841 -0.1447 5.0454 0.5403 1.0206 -81.4389 25.9772 -85.4953 10.7042 8.0022 -63.8878 -28.1712 3.7707 -16.8898 -9.0063 -14541.7020 -3001.6359 -1409.8448 -158.7073 -334.7100 57.6205 19.6088 -459.0028 55.4235 -3056.6187 -2720.1800 -709.9984 81.1240 -152.3924 17.8660 0 -1174.8579011 5.751E-9 5.662E-6 8.348308,-8.240733,-0.107575,3.7511136,0.401701,0.7588024 C01 [X(C25H31N1O2)] -0.1684017 1.0558848 0.063668 @ 0.000003463 -0.000004911 0.000008217 -0.000000480 -0.000008752 -0.000002128 0.000000509 -0.000003441 -0.000002152 0.000021618 -0.000004870 0.000009988 -0.000010403 -0.000002896 0.000013067 0.000004523 -0.000007407 -0.000018005 -0.000003628 -0.000002282 -0.000000137 -0.000007321 0.000003387 -0.000001328 -0.000003057 0.000013727 -0.000017352 -0.000003734 -0.000000798 -0.000000530 0.000008876 0.000010738 -0.000003968 0.000002674 0.000001764 0.000000161 -0.000006011 -0.000014995 0.000001634 0.000009122 0.000008749 -0.000003554 -0.000002416 -0.000011717 0.000005425 -0.000004812 -0.000009461 0.000008482 0.000001375 0.000003705 -0.000006247 -0.000002054 0.000004780 -0.000005884 -0.000000420 -0.000007132 -0.000001832 -0.000000441 0.000009082 0.000022497 -0.000000815 0.000000708 0.000002482 0.000002625 0.000005703 0.000003122 0.000000470 0.000002637 0.000000783 -0.000004275 0.000003851 -0.000001531 -0.000002283 0.000000181 -0.000005295 0.000003076 0.000003332 -0.000001815 -0.000004858 -0.000007547 0.000002024 -0.000010874 0.000008193 0.000006702 0.000005775 -0.000001499 -0.000009193 -0.000003039 -0.000001038 0.000003644 0.000002999 -0.000005120 0.000003031 -0.000000543 -0.000004674 0.000001555 -0.000000144 0.000002436 0.000000041 -0.000000038 0.000000401 -0.000000735 0.000001248 -0.000002582 0.000000553 -0.000001125 -0.000004634 0.000003708 -0.000002556 0.000001451 -0.000000049 -0.000000465 -0.000000117 0.000000639 -0.000004423 -0.000004320 0.000000382 0.000001901 -0.000000857 -0.000003791 0.000003864 -0.000002216 -0.000001016 0.000000888 -0.000001135 0.000001212 0.000002282 -0.000000243 -0.000004579 -0.000000959 -0.000001977 -0.000000410 -0.000000785 0.000002437 -0.000001754 0.000001327 0.000004591 -0.000004807 0.000000648 0.000003547 -0.000003007 -0.000000702 0.000001656 0.000001128 0.000001110 0.000000808 -0.000000536 0.000001523 0.000002938 -0.000002070 -0.000000096 0.000006751 -0.000002489 -0.000001369 0.000003593 -0.000002144 -0.000000798 0.000005878 -0.000001478 -0.000002792 -0.000010363 0.000005658 -0.000001783 0.000011658 0.000008851 0.000008394 0.000003646 -0.000008365 -0.000004092 -0.000009263 0.000008624 0.000002794 0.000001480 0.000001270 0.000000509 0.000002437 -0.000006697 346.27299999999974 AuxInfo=1/0/N:27,28,26,24,25,14,16,15,17,10,12,11,13,22,23,21,18,6,19,20,7,8,5,9,4,3,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s22;s23;s24s25;s19;s20;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000216130 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C25H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.27299999999974 0 1 AuxInfo=1/0/N:27,28,26,24,25,14,16,15,17,10,12,11,13,22,23,21,18,6,19,20,7,8,5,9,4,3,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s22;s23;s24s25;s19;s20;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13289.inp" -scrdir="/scratch/" chk=000216130-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 000216130 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000144 0.000040 0.118615 0.022541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.706980e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2568.3121424699 342 796 342 102 102 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 59 59 59 1.00e+00 60 F C25H31NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.27299999999974 AuxInfo=1/0/N:27,28,26,24,25,14,16,15,17,10,12,11,13,22,23,21,18,6,19,20,7,8,5,9,4,3,2,1/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(19,20)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,20.3,21.3,22.3,24.3,27.1/rA:59OO1NCCCC3C3C3C3C3C3C3C3C3C3C3CC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s1s2s5;s7;s8;s7;s8;s10;s11;s12;s13;s1;s14s16;s15s17;s3s18;s3;s3;s22;s23;s24s25;s19;s20;s5;s6;s6;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441369 0.0837638 0.0760109 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= 26565 NPrTT= 134067 LenC2= 21565 LenP2D= 64840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 7.08D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 319 319 320 321 324 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1174.34843733945 -1174.52327918534 -0.174841845890 -1174.63930068870 -0.116021503358 -1173.54033920533 1.098961483365 -1174.75152946933 -1.211190263997 -1174.84609438335 -0.094564914022 -1174.85666514480 -0.010570761445 -1174.85762000984 -0.000954865039 -1174.85776591930 -0.000145909460 -1174.85779069556 -0.000024776265 -1174.85794209081 -0.000151395249 -1174.85795205476 -0.000009963951 -1174.85794452104 0.000007533721 -1174.85795385884 -0.000009337798 -1174.85795422781 -0.000000368972 -1174.85795423517 -0.000000007361 -1174.85795423570 -0.000000000530 -1174.85795423574 -0.000000000041 -1174.85795423584 -0.000000000098 -1174.85795424 19 1.168776047935e+03 -7.869246011088e+03 2.957299866448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 402653184 MDV= 402412895 LenX= 402412895 LenY= 402295490 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 402652248 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= 680000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 4.15D+02 7.82D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.21D+02 1.84D+00. 177 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 3.75D-01 4.43D-02. 177 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.17D-04 6.02D-04. 99 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.63D-08 8.13D-06. 5 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.56D-12 1.06D-07. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 2.17D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 815 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.151 16.877 245.840 8.133 14.372 238.946 492.317 26.073 436.963 12.465 62.744 512.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15979.800S 2017-11-23T02:10:16.000+01:00 -18.79462 -18.74793 -13.98285 -10.01984 -9.94027 -9.93559 -9.92147 -9.91460 -9.91440 -9.91388 -9.91357 -9.91292 -9.91168 -9.90936 -9.90626 -9.90266 -9.90249 -9.90234 -9.90198 -9.90163 -9.90157 -9.90087 -9.90049 -9.89306 -9.89202 -9.88699 -9.88640 -9.88485 -0.99472 -0.91738 -0.83515 -0.81343 -0.77477 -0.77046 -0.71855 -0.70450 -0.69707 -0.67485 -0.67273 -0.67117 -0.67065 -0.63495 -0.61779 -0.60650 -0.57386 -0.55731 -0.55508 -0.54669 -0.54124 -0.53464 -0.52424 -0.50327 -0.49000 -0.48431 -0.46724 -0.46100 -0.43734 -0.42914 -0.41722 -0.41410 -0.40921 -0.40646 -0.40045 -0.39996 -0.39415 -0.39115 -0.38456 -0.37979 -0.37289 -0.37195 -0.37043 -0.36935 -0.36707 -0.36064 -0.35123 -0.34809 -0.34364 -0.33993 -0.33851 -0.33469 -0.32984 -0.32009 -0.31217 -0.30963 -0.30593 -0.30085 -0.29645 -0.29368 -0.29269 -0.28395 -0.27696 -0.27625 -0.26963 -0.26559 -0.25666 -0.24405 -0.22502 -0.22269 -0.21861 -0.21308 -0.20259 -0.15882 -0.04945 -0.04210 -0.03521 -0.03186 -0.02502 0.05092 0.07170 0.07931 0.08237 0.08604 0.08834 0.09167 0.09628 0.09889 0.10269 0.10636 0.10839 0.11000 0.11640 0.12160 0.12702 0.13012 0.13089 0.13603 0.13894 0.14271 0.14513 0.14793 0.15140 0.15365 0.15599 0.15941 0.15996 0.16219 0.16721 0.16974 0.17436 0.17781 0.18169 0.18423 0.18618 0.18869 0.19217 0.19689 0.20007 0.20367 0.20414 0.20902 0.21154 0.21245 0.21617 0.21914 0.22466 0.22979 0.23085 0.23739 0.24053 0.24630 0.24973 0.25717 0.26040 0.26124 0.26728 0.26930 0.27737 0.28422 0.29162 0.29225 0.30120 0.30506 0.30647 0.30780 0.31879 0.32086 0.32638 0.33258 0.33599 0.34156 0.34281 0.34774 0.35311 0.35613 0.35689 0.35930 0.36262 0.36956 0.37113 0.37430 0.37989 0.38423 0.38995 0.39178 0.39453 0.39768 0.40524 0.40819 0.41085 0.41269 0.42007 0.42606 0.42766 0.43057 0.43344 0.43529 0.44128 0.44510 0.44895 0.45260 0.45546 0.46590 0.47993 0.48289 0.48742 0.48782 0.49540 0.49932 0.50769 0.51434 0.51676 0.51985 0.53055 0.53822 0.54429 0.55105 0.56138 0.56533 0.57656 0.59061 0.61314 0.62813 0.63061 0.63482 0.63963 0.64763 0.66157 0.68662 0.70379 0.71738 0.72857 0.74249 0.74836 0.76601 0.77386 0.78315 0.78752 0.80538 0.81257 0.82631 0.84334 0.84927 0.86016 0.87455 0.88690 0.89222 0.89890 0.90616 0.90732 0.92143 0.93239 0.94075 0.95030 0.95846 0.96754 0.97349 0.97690 0.98300 0.99990 1.00630 1.00647 1.01522 1.02397 1.03197 1.03432 1.04691 1.05526 1.06245 1.07291 1.08321 1.09511 1.10071 1.10826 1.11805 1.12818 1.14123 1.15233 1.16556 1.17403 1.17505 1.18215 1.19095 1.20795 1.21055 1.22207 1.23949 1.24748 1.25321 1.27225 1.29273 1.30603 1.31543 1.34058 1.35477 1.39656 1.40401 1.41353 1.43641 1.47546 1.49798 1.51341 1.57339 1.73201 1.79933 22.29553 22.40519 22.44058 22.48395 22.53984 22.54209 22.57807 22.58118 22.58567 22.58879 22.59009 22.60577 22.61647 22.64386 22.65270 22.66062 22.66367 22.67657 22.68070 22.69778 22.70307 22.72127 22.72708 22.78428 22.81173 31.55969 41.53394 41.57314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O N C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267752 -0.257243 -0.085522 -0.012633 -0.342319 -0.592414 0.494424 0.506028 0.227982 -0.418812 -0.409975 -0.433142 -0.424934 -0.411506 -0.382033 -0.376707 -0.425160 -0.312689 0.442408 0.446636 -0.335971 -0.367283 -0.366164 -0.386995 -0.392580 -0.399050 -0.809607 -0.819387 0.287277 0.265228 0.244136 0.233719 0.236152 0.250782 0.232468 0.228155 0.229083 0.229317 0.229040 0.234333 0.231697 0.227278 0.224295 0.211364 0.161489 0.175050 0.217836 0.189835 0.202992 0.204392 0.192684 0.213428 0.188398 0.223664 0.233923 0.227700 0.224862 0.227933 0.233891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N C C C C C C C C C C C C C C C C C C C C C C C C C -0.267752 -0.257243 -0.085522 -0.012633 -0.055042 -0.083051 0.494424 0.506028 0.227982 -0.185093 -0.173823 -0.182359 -0.192466 -0.183352 -0.152949 -0.147390 -0.196120 0.153342 0.442408 0.446636 0.115601 0.005570 0.026722 0.005832 0.004496 0.002776 -0.124319 -0.132702 0.00000 -1.64770869e-01 1.05148062e+00 1.20750894e-01 3.48151221e+02 1.68770858e+01 2.45840056e+02 8.13340624e+00 1.43723010e+01 2.38946144e+02 -6.5499 -3.5009 -0.0004 0.0002 0.0007 3.0575 10.5792 16.1940 18.5005 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.7223 16.1269 17.7600 20.3045 37.8933 38.4713 44.9879 49.6258 53.2786 56.3467 63.4214 70.7697 92.1530 128.6824 151.2438 156.2342 181.1252 223.8680 227.1273 241.0403 260.0385 276.8019 304.8438 314.5256 319.9324 337.0676 351.5469 363.7187 379.8038 392.5024 399.5421 406.8903 407.6441 449.8990 450.4197 463.1041 482.5405 532.8800 548.5101 554.7081 571.5035 603.3496 636.1022 637.3330 644.9895 708.5171 720.1416 737.3653 752.5110 763.9082 770.8187 795.0003 801.6427 809.5279 814.6915 827.5192 846.6552 850.4169 851.4812 854.1554 854.4115 870.0819 895.2291 906.9068 954.2593 957.0872 957.4621 972.7887 975.0729 978.0713 983.7063 987.3081 994.0092 997.3462 1011.2785 1015.1305 1041.4858 1046.6589 1047.5039 1048.9869 1051.2977 1068.9380 1089.0435 1092.7382 1100.2143 1114.6936 1122.6861 1127.9869 1129.7403 1137.5525 1148.8190 1159.1881 1191.5715 1195.8031 1197.6975 1222.5590 1224.3223 1230.1589 1255.8249 1261.0397 1263.9645 1265.9329 1291.7751 1300.4512 1304.7078 1306.2232 1310.7403 1320.4117 1331.0805 1340.3572 1345.2479 1351.0260 1354.5459 1360.1970 1367.6983 1372.0205 1392.5168 1397.7095 1397.7841 1402.9929 1406.0934 1450.9913 1452.3161 1458.9308 1461.3696 1462.8437 1467.9253 1470.6806 1470.8116 1474.0602 1474.2713 1474.6737 1480.8039 1507.5556 1509.8333 1578.0024 1579.6229 1621.7234 1622.6168 1624.0537 2811.1913 2830.5000 2913.1914 2965.6844 2968.4350 2975.9302 2983.6601 2986.4570 3022.2996 3031.4094 3034.3524 3039.3732 3045.1223 3048.2333 3049.4163 3054.4091 3055.0514 3083.4140 3084.4173 3108.5092 3113.1885 3115.1862 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27.2138 9.9599 4.0599 3.8194 9.1723 10.7541 12.0204 54.9219 46.0877 2.4093 70.6676 34.9607 26.6423 15.2002 3.0078 3.0842 10.8168 12.6748 5.0221 34.1155 4.0915 0.8159 0.7059 3.6926 2.1642 207.7899 3.6265 2.8681 12.4369 22.3411 4.1370 7.0263 1.3052 1.1967 2.1832 8.0995 2.1146 0.2834 3.5641 4.2196 19.3097 0.1940 9.0382 22.2181 3.0809 12.4436 9.1309 0.5927 5.3395 7.2615 12.0822 18.0590 13.5412 4.8432 10.8258 9.4005 12.5317 2.6791 18.1611 18.9313 20.0096 38.3870 32.3943 0.2745 0.1190 79.6843 117.9606 5.0143 72.8506 103.0414 74.1816 36.7789 38.6897 42.4593 36.0103 37.0129 49.1813 87.2308 10.3763 23.3730 22.4416 29.2370 16.6936 93.7615 22.9282 16.2839 18.8720 9.3849 12.4411 8.9984 26.8917 18.5717 11.2478 24.8959 29.5599 2.3390 3.3142 3.5939 7.4380 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.01 0.01 0.05 -0.02 0.01 0.00 0.03 0.00 0.01 0.00 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 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