Gaussian 09 GINC-KIMIK2068 CBGUSER 000174013 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21039999999977 0 1 AuxInfo=1/0/N:25,24,22,20,19,21,18,16,23,14,12,13,11,17,15,7,8,9,10,26,4,3,1,2,5,6/CRV:14.3,15.3,20.3,21.1,22.1,26.1/rA:60OOO1O1OO1CCCCCCCCC3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s3s13;s15;s4s14;s17;s16;s18;s19;s20;s21;s22;s24;s5s6s23;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29118.inp" -scrdir="/scratch/" chk=000174013.chk nprocshared=4 mem=3800MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174013 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 16 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 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 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 39 10 40 15 17 26 60 26 8 9 12 27 10 13 28 11 29 11 30 31 32 14 33 34 15 35 36 17 37 38 16 19 41 42 18 20 43 44 21 45 46 22 47 48 23 49 50 24 51 52 26 53 54 25 55 56 57 58 59 1.4195 0.9724 1.4234 0.9723 1.2308 1.2299 1.3588 0.981 1.2231 1.5353 1.5352 1.5238 1.0983 1.5338 1.5223 1.0997 1.5363 1.0961 1.53 1.0944 1.0949 1.0967 1.5268 1.094 1.0971 1.5173 1.0959 1.0945 1.5222 1.0964 1.0953 1.5158 1.5249 1.0951 1.0955 1.5209 1.527 1.0954 1.094 1.5329 1.0973 1.0954 1.529 1.0973 1.0971 1.5294 1.0971 1.0966 1.5286 1.0966 1.0965 1.5124 1.0963 1.0952 1.5203 1.0962 1.0962 1.0946 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A113 A114 9 10 26 8 8 8 9 9 12 7 7 7 10 10 13 1 1 1 7 7 11 2 2 2 8 8 11 9 9 9 10 10 31 7 7 7 14 14 33 8 8 8 15 15 35 12 12 12 17 17 37 3 3 13 15 15 15 19 19 41 4 4 14 17 17 17 20 20 43 16 16 16 21 21 45 18 18 18 22 22 47 19 19 19 23 23 49 20 20 20 24 24 51 21 21 21 26 26 53 22 22 22 25 25 55 24 24 24 57 57 58 5 5 6 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 39 40 60 9 12 27 12 27 27 10 13 28 13 28 28 7 11 29 11 29 29 8 11 30 11 30 30 10 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 17 37 38 37 38 38 13 16 16 19 41 42 41 42 42 14 18 18 20 43 44 43 44 44 21 45 46 45 46 46 22 47 48 47 48 48 23 49 50 49 50 50 24 51 52 51 52 52 26 53 54 53 54 54 25 55 56 55 56 56 57 58 59 58 59 59 6 23 23 107.4476 107.5208 111.8313 103.189 113.7704 108.6043 112.2841 109.4027 109.3643 102.0872 113.4041 108.9335 114.425 108.375 109.2748 109.8155 111.1379 107.8892 106.3018 112.006 109.7239 111.8425 108.258 108.2242 104.0519 112.4956 111.8981 105.8957 112.4864 108.3881 112.7663 108.945 108.2333 112.5992 110.5796 110.2394 108.9611 108.8453 105.3431 112.4372 109.9051 110.9478 108.8687 107.0167 107.4955 113.9062 109.7133 110.8084 107.304 108.389 106.3921 122.8009 120.7331 116.4476 110.5083 108.2596 108.9805 110.7532 110.6546 107.5954 122.3174 122.2062 115.4591 112.632 108.1388 108.6106 109.9675 108.6176 108.8011 113.52 108.0766 110.4163 108.4638 110.0063 106.0456 111.3389 109.6074 109.7011 109.5639 109.7917 106.7271 115.0067 108.8504 109.5197 108.2149 108.4306 106.4772 111.3359 109.7513 109.409 109.7586 109.2825 107.21 113.3536 108.7424 110.1492 108.9131 107.6434 107.895 111.4944 109.8127 109.9119 109.22 109.0725 107.2275 110.9756 110.2698 111.0188 108.0596 108.3053 108.1056 122.9818 111.49 125.5111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 39 39 39 40 40 40 60 60 9 9 9 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 7 7 7 29 29 29 2 2 2 8 8 8 30 30 30 7 7 7 33 33 33 34 34 34 8 8 35 35 36 36 12 12 37 37 38 38 3 3 3 13 13 13 15 15 15 41 41 41 42 42 42 4 4 4 14 14 14 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 19 49 49 49 50 50 50 20 20 20 51 51 51 52 52 52 21 21 53 53 54 54 22 22 22 55 55 55 56 56 56 1 1 1 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 9 9 9 10 10 10 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 7 11 29 8 11 30 6 23 10 13 28 10 13 28 10 13 28 1 11 29 1 11 29 1 11 29 14 33 34 14 33 34 14 33 34 2 11 30 2 11 30 2 11 30 15 35 36 15 35 36 15 35 36 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 17 37 38 17 37 38 17 37 38 3 16 3 16 3 16 4 18 4 18 4 18 19 41 42 19 41 42 21 45 46 21 45 46 21 45 46 20 43 44 20 43 44 22 47 48 22 47 48 22 47 48 23 49 50 23 49 50 23 49 50 24 51 52 24 51 52 24 51 52 26 53 54 26 53 54 26 53 54 25 55 56 25 55 56 25 55 56 5 6 5 6 5 6 57 58 59 57 58 59 57 58 59 -177.4188 -60.0833 60.2489 178.8815 64.822 -56.6505 -0.4957 -179.0659 -41.3758 -164.9815 73.0983 -163.2994 73.0948 -48.8254 74.6583 -48.9474 -170.8676 146.875 26.5605 -93.2709 -90.2067 149.4789 29.6474 31.411 -88.9035 151.2651 -163.4805 -41.3245 74.7585 79.7802 -158.0637 -41.9807 -41.8594 80.2966 -163.6204 -75.8407 40.7917 162.1089 47.0747 163.7071 -74.9757 169.2749 -74.0927 47.2245 178.1674 56.7252 -62.0241 61.6055 -59.8367 -178.586 -60.1029 178.4549 59.7056 -120.8697 2.7271 122.361 -1.4146 122.1823 -118.1838 119.8897 -116.5135 3.1204 94.7232 -28.6975 -148.8836 -24.3836 -147.8042 92.0096 -146.0984 90.481 -29.7052 62.8483 -176.8576 -59.6725 -60.2171 60.077 177.2622 -174.6036 -54.3095 62.8757 32.5925 -148.9594 154.6244 -26.9275 -89.4727 88.9754 -118.0062 60.5082 120.3554 -61.1302 5.8321 -175.6535 120.2601 -118.2873 -1.5369 -58.2223 63.2303 179.9807 -63.9489 175.6937 60.1161 176.0858 55.7284 -59.8492 56.8558 -63.5017 -179.0793 -2.9736 -124.7028 117.3818 178.5101 56.7809 -61.1345 178.4259 57.0399 -59.8375 -60.8874 177.7266 60.8491 58.0745 -63.3115 179.811 -178.1014 -56.5197 59.5214 -57.9632 63.6185 179.6596 57.6114 179.1931 -64.7658 -178.634 59.6392 -57.7363 -57.2226 -178.9494 63.6751 59.6821 -62.0447 -179.4202 -61.9824 59.305 177.3478 176.0916 -62.6209 55.4219 60.9788 -177.7338 -59.6909 178.6251 -60.1808 57.55 -59.6523 61.5418 179.2726 57.6533 178.8473 -63.4218 145.0544 -33.4722 23.8629 -154.6637 -92.869 88.6044 -60.8063 179.4903 59.7015 177.6551 57.9517 -61.8371 60.7572 -58.9462 -178.735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 357 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21405 LenP2D= 63825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.77D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 53 out of a maximum of 357 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00156 0.00219 0.00281 0.00301 0.00323 0.00385 0.00408 0.00440 0.00462 0.00501 0.00534 0.00648 0.00729 0.00895 0.00908 0.00976 0.01210 0.01809 0.02086 0.02288 0.02661 0.02842 0.03034 0.03431 0.03487 0.03553 0.03590 0.03618 0.03727 0.03964 0.04010 0.04099 0.04210 0.04295 0.04378 0.04523 0.04545 0.04701 0.04793 0.04831 0.04854 0.04865 0.04886 0.04938 0.04995 0.05209 0.05297 0.05349 0.05395 0.05486 0.05541 0.05595 0.05653 0.05739 0.05942 0.06154 0.06604 0.06777 0.06977 0.07124 0.07897 0.08309 0.08386 0.08399 0.08413 0.08506 0.08620 0.08799 0.09298 0.09501 0.09557 0.09628 0.09715 0.12171 0.12195 0.12238 0.12276 0.12420 0.12722 0.12826 0.12913 0.13052 0.13277 0.13366 0.13425 0.14518 0.15153 0.15860 0.15974 0.16003 0.16033 0.16152 0.16527 0.18161 0.19134 0.20567 0.21175 0.21721 0.21931 0.21955 0.22105 0.22374 0.22818 0.22975 0.23828 0.24311 0.24673 0.25053 0.25111 0.25480 0.25721 0.26669 0.27415 0.28295 0.28836 0.29309 0.29413 0.29541 0.29571 0.29855 0.30016 0.30071 0.30216 0.30348 0.30488 0.30751 0.30806 0.31131 0.32009 0.32692 0.33511 0.33612 0.33741 0.33866 0.33912 0.33961 0.33999 0.34009 0.34013 0.34026 0.34056 0.34081 0.34091 0.34110 0.34117 0.34126 0.34177 0.34204 0.34212 0.34231 0.34237 0.34263 0.34268 0.34288 0.34301 0.34314 0.34334 0.34392 0.34661 0.35057 0.35218 0.38707 0.41948 0.43026 0.48416 0.50819 0.51679 0.52033 0.52926 0.85547 0.90987 0.93798 2.28468 RFO step: Lambda=-4.38497947D-08. 1 2 0.00088361 0.00000092 0.00000031 0.00000006 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 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 A113 A114 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 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.83157 1.87221 2.78469 1.89191 2.38660 2.38456 2.63821 1.88714 2.37108 2.96629 2.94477 2.92617 2.09420 2.94645 2.90056 2.09651 2.92474 2.09097 2.92289 2.07957 2.08739 2.09281 2.93482 2.09372 2.09611 2.89036 2.09458 2.09959 2.89772 2.09933 2.08778 2.89628 2.93379 2.09644 2.08884 2.89052 2.91273 2.09766 2.09793 2.92395 2.09366 2.09056 2.91898 2.09024 2.09344 2.91397 2.09139 2.09070 2.92007 2.10650 2.10144 2.86965 2.09043 2.09460 2.91792 2.09472 2.09452 2.09228 2.08832 2.09276 1.90876 1.85823 1.91949 1.83833 1.94860 1.92117 1.99597 1.85584 1.90083 1.83386 1.99286 1.90198 1.98535 1.85615 1.88775 1.84108 1.91440 1.89963 1.84237 1.97756 1.98285 1.96085 1.93925 1.83891 1.77986 1.95362 1.99551 1.79168 1.97711 1.91806 1.97018 1.91670 1.88863 2.01210 1.88900 1.90511 1.91476 1.88791 1.84806 1.98470 1.91449 1.92875 1.89397 1.87604 1.86135 2.02186 1.88461 1.94091 1.87028 1.87126 1.86812 2.12882 2.10982 2.04453 1.98402 1.87772 1.88383 1.90223 1.93228 1.88035 2.10500 2.12355 2.05420 1.98302 1.89831 1.89433 1.94013 1.92104 1.81934 1.96302 1.90010 1.90961 1.91163 1.91614 1.86044 1.96771 1.90243 1.91040 1.91723 1.91583 1.84625 1.97383 1.90875 1.91476 1.90405 1.89920 1.85975 1.98490 1.90376 1.89475 1.90000 1.90234 1.87505 1.96516 1.95377 1.93674 1.88951 1.86625 1.84634 1.96905 1.90574 1.90274 1.91416 1.91330 1.85535 1.94003 1.94622 1.94009 1.87682 1.88210 1.87548 2.12427 1.94913 2.20969 3.00389 -1.30269 0.87646 1.28190 -0.69961 -2.86979 0.00736 3.13513 -0.24801 -2.43531 1.73526 -2.42401 1.67187 -0.44074 1.74591 -0.44139 -2.55400 1.79595 -0.23047 -2.41096 -2.34127 1.91550 -0.26499 -0.24296 -2.26937 1.83332 -3.08237 -0.93128 1.07241 1.11574 -3.01635 -1.01267 -0.95731 1.19378 -3.08572 -1.44739 0.63013 2.77081 0.74461 2.82213 -1.32038 2.82057 -1.38510 0.75558 -2.91901 1.23991 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-0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00007 0.00002 0.00000 0.00001 0.00007 -0.00019 0.00005 0.00002 0.00003 0.00001 0.00004 -0.00005 0.00002 0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00002 -0.00004 0.00001 -0.00001 0.00001 -0.00009 0.00011 0.00000 -0.00013 0.00004 -0.00004 -0.00004 0.00017 -0.00003 -0.00001 0.00005 0.00002 -0.00002 -0.00001 -0.00008 -0.00006 0.00006 0.00001 -0.00008 0.00013 0.00002 -0.00003 -0.00002 -0.00002 0.00005 0.00001 0.00007 0.00001 -0.00002 -0.00001 -0.00006 0.00000 0.00007 -0.00023 0.00012 -0.00020 0.00028 -0.00004 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00007 0.00007 0.00035 -0.00032 -0.00010 0.00011 0.00015 -0.00022 0.00001 0.00007 -0.00008 0.00008 -0.00027 0.00020 -0.00010 0.00010 -0.00001 0.00003 0.00009 0.00004 -0.00009 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00005 -0.00003 0.00002 0.00004 0.00002 0.00000 0.00006 -0.00006 0.00003 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 0.00010 0.00000 0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00001 0.00004 -0.00006 -0.00089 -0.00089 -0.00088 0.00039 0.00046 0.00029 0.00012 0.00015 0.00003 0.00016 0.00001 0.00004 0.00017 0.00001 -0.00010 0.00003 -0.00012 -0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00004 0.00006 0.00007 -0.00017 -0.00013 -0.00013 -0.00013 -0.00009 -0.00009 -0.00010 -0.00006 -0.00007 0.00007 -0.00003 0.00010 -0.00012 -0.00022 -0.00009 0.00004 -0.00006 0.00007 -0.00109 -0.00070 -0.00059 -0.00096 -0.00058 -0.00046 -0.00101 -0.00062 -0.00050 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00006 -0.00001 -0.00004 -0.00007 -0.00009 -0.00006 -0.00009 0.00002 0.00005 0.00002 0.00003 0.00007 0.00004 0.00001 0.00004 0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00087 -0.00045 -0.00127 -0.00085 -0.00128 -0.00085 0.00036 0.00029 0.00037 0.00029 0.00036 0.00028 0.00191 0.00203 0.00156 0.00149 0.00162 0.00114 -0.00065 -0.00061 -0.00061 -0.00054 -0.00050 -0.00050 -0.00042 -0.00038 -0.00038 0.00089 0.00117 0.00122 0.00097 0.00125 0.00129 -0.00101 -0.00103 -0.00103 -0.00138 -0.00140 -0.00140 -0.00139 -0.00141 -0.00141 0.00016 0.00015 0.00015 0.00022 0.00022 0.00022 0.00009 0.00008 0.00008 -0.00050 -0.00045 -0.00047 -0.00050 -0.00045 -0.00047 -0.00050 -0.00045 -0.00047 -0.00025 -0.00030 -0.00032 -0.00020 -0.00026 -0.00027 -0.00024 -0.00029 -0.00031 -0.00023 -0.00021 -0.00019 -0.00029 -0.00027 -0.00026 -0.00029 -0.00027 -0.00025 -0.00003 0.00001 0.00005 0.00009 0.00009 0.00013 0.00025 0.00021 0.00022 0.00024 0.00020 0.00021 0.00021 0.00017 0.00018 2.83164 1.87219 2.78480 1.89198 2.38660 2.38454 2.63814 1.88714 2.37109 2.96630 2.94484 2.92610 2.09420 2.94648 2.90059 2.09650 2.92465 2.09097 2.92283 2.07955 2.08737 2.09284 2.93480 2.09372 2.09611 2.89030 2.09465 2.09952 2.89774 2.09934 2.08779 2.89635 2.93360 2.09649 2.08885 2.89056 2.91274 2.09770 2.09788 2.92397 2.09367 2.09057 2.91902 2.09024 2.09344 2.91396 2.09140 2.09070 2.92007 2.10656 2.10140 2.86967 2.09045 2.09460 2.91793 2.09471 2.09452 2.09228 2.08832 2.09276 1.90876 1.85829 1.91951 1.83830 1.94860 1.92116 1.99598 1.85575 1.90094 1.83387 1.99273 1.90202 1.98531 1.85611 1.88791 1.84105 1.91438 1.89967 1.84239 1.97754 1.98284 1.96077 1.93918 1.83897 1.77987 1.95354 1.99564 1.79170 1.97707 1.91804 1.97016 1.91675 1.88863 2.01217 1.88902 1.90509 1.91475 1.88786 1.84805 1.98477 1.91426 1.92887 1.89377 1.87632 1.86131 2.02188 1.88458 1.94091 1.87031 1.87125 1.86813 2.12883 2.10975 2.04460 1.98436 1.87740 1.88373 1.90234 1.93242 1.88013 2.10501 2.12363 2.05413 1.98310 1.89804 1.89453 1.94003 1.92113 1.81933 1.96305 1.90019 1.90966 1.91154 1.91614 1.86038 1.96769 1.90242 1.91042 1.91726 1.91581 1.84624 1.97378 1.90871 1.91478 1.90408 1.89922 1.85975 1.98496 1.90370 1.89478 1.89996 1.90232 1.87508 1.96515 1.95372 1.93684 1.88951 1.86626 1.84630 1.96901 1.90575 1.90273 1.91418 1.91330 1.85537 1.94002 1.94621 1.94010 1.87686 1.88208 1.87547 2.12429 1.94917 2.20964 3.00300 -1.30358 0.87559 1.28229 -0.69916 -2.86950 0.00747 3.13527 -0.24798 -2.43515 1.73527 -2.42397 1.67204 -0.44072 1.74581 -0.44136 -2.55413 1.79592 -0.23048 -2.41096 -2.34131 1.91548 -0.26500 -0.24292 -2.26931 1.83339 -3.08254 -0.93140 1.07228 1.11561 -3.01644 -1.01276 -0.95742 1.19372 -3.08579 -1.44731 0.63010 2.77090 0.74449 2.82191 -1.32048 2.82062 -1.38516 0.75565 -2.92010 1.23920 -0.80806 1.25834 -0.86554 -2.91280 -0.79953 -2.92341 1.31251 -1.35068 0.77924 2.89396 0.62506 2.75499 -1.41348 2.80224 -1.35102 0.76370 1.32131 -0.81329 -2.92241 -0.77133 -2.90593 1.26814 -2.88315 1.26543 -0.84368 1.09105 -3.09559 -1.05098 -1.04639 1.05015 3.09476 -3.05453 -0.95799 1.08662 0.21778 -2.92001 2.35300 -0.78479 -1.92342 1.22198 -2.26455 0.90779 1.91437 -1.19647 -0.08621 3.08613 2.21513 -1.95997 0.06425 -0.93022 1.17786 -3.08110 -1.11540 3.04590 1.01899 3.07376 0.95187 -1.07503 1.00864 -1.11324 -3.14015 -0.19014 -2.36071 1.95333 2.92036 0.74979 -1.21936 3.03354 0.89973 -1.11195 -1.10193 3.04745 1.03577 0.90477 -1.22905 3.04246 2.96545 -1.19215 0.84172 -1.20233 0.92325 2.95713 0.83472 2.96030 -1.28901 3.11077 0.98653 -1.05163 -1.04698 3.11197 1.07381 0.97610 -1.14814 3.09688 -1.24733 0.88622 2.94459 2.90767 -1.24196 0.81640 0.88511 3.01867 -1.20615 3.13795 -1.01209 1.00808 -1.01892 1.11423 3.13440 1.02136 -3.12867 -1.10850 2.93204 -0.22417 0.76267 -2.39354 -1.21950 1.90748 -1.03978 -3.13391 1.05684 3.11500 1.02087 -1.07156 1.08412 -1.01001 -3.10244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.005073 0.000884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.593067e-08 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 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 39 10 40 15 17 26 60 26 8 9 12 27 10 13 28 11 29 11 30 31 32 14 33 34 15 35 36 17 37 38 16 19 41 42 18 20 43 44 21 45 46 22 47 48 23 49 50 24 51 52 26 53 54 25 55 56 57 58 59 1.4984 0.9907 1.4736 1.0012 1.2629 1.2619 1.3961 0.9986 1.2547 1.5697 1.5583 1.5485 1.1082 1.5592 1.5349 1.1094 1.5477 1.1065 1.5467 1.1005 1.1046 1.1075 1.553 1.1079 1.1092 1.5295 1.1084 1.1111 1.5334 1.1109 1.1048 1.5326 1.5525 1.1094 1.1054 1.5296 1.5413 1.11 1.1102 1.5473 1.1079 1.1063 1.5447 1.1061 1.1078 1.542 1.1067 1.1063 1.5452 1.1147 1.112 1.5186 1.1062 1.1084 1.5441 1.1085 1.1084 1.1072 1.1051 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A113 A114 9 10 26 8 8 8 9 9 12 7 7 7 10 10 13 1 1 1 7 7 11 2 2 2 8 8 11 9 9 9 10 10 31 7 7 7 14 14 33 8 8 8 15 15 35 12 12 12 17 17 37 3 3 13 15 15 15 19 19 41 4 4 14 17 17 17 20 20 43 16 16 16 21 21 45 18 18 18 22 22 47 19 19 19 23 23 49 20 20 20 24 24 51 21 21 21 26 26 53 22 22 22 25 25 55 24 24 24 57 57 58 5 5 6 1 2 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 39 40 60 9 12 27 12 27 27 10 13 28 13 28 28 7 11 29 11 29 29 8 11 30 11 30 30 10 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 17 37 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108.9961 107.4326 112.5954 111.9428 110.9669 108.2612 106.9285 105.7874 112.8181 109.1906 109.0191 109.6733 109.6239 106.3036 111.1556 111.5099 111.1588 107.5339 107.8363 107.4573 121.7117 111.6767 126.6061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 39 39 39 40 40 40 60 60 9 9 9 12 12 12 27 27 27 8 8 8 12 12 12 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 13 13 13 28 28 28 7 7 7 10 10 10 28 28 28 1 1 1 7 7 7 29 29 29 2 2 2 8 8 8 30 30 30 7 7 7 33 33 33 34 34 34 8 8 35 35 36 36 12 12 37 37 38 38 3 3 3 13 13 13 15 15 15 41 41 41 42 42 42 4 4 4 14 14 14 17 17 17 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 18 18 18 47 47 47 48 48 48 19 19 19 49 49 49 50 50 50 20 20 20 51 51 51 52 52 52 21 21 53 53 54 54 22 22 22 55 55 55 56 56 1 1 1 2 2 2 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 9 9 9 10 10 10 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 25 25 25 25 25 25 25 25 7 11 29 8 11 30 6 23 10 13 28 10 13 28 10 13 28 1 11 29 1 11 29 1 11 29 14 33 34 14 33 34 14 33 34 2 11 30 2 11 30 2 11 30 15 35 36 15 35 36 15 35 36 10 31 32 10 31 32 10 31 32 9 31 32 9 31 32 9 31 32 17 37 38 17 37 38 17 37 38 3 16 3 16 3 16 4 18 4 18 4 18 19 41 42 19 41 42 21 45 46 21 45 46 21 45 46 20 43 44 20 43 44 22 47 48 22 47 48 22 47 48 23 49 50 23 49 50 23 49 50 24 51 52 24 51 52 24 51 52 26 53 54 26 53 54 26 53 54 25 55 56 25 55 56 25 55 56 5 6 5 6 5 6 57 58 59 57 58 59 57 58 172.1101 -74.6386 50.2176 73.4473 -40.0848 -164.4269 0.4216 179.6295 -14.2098 -139.5331 99.4231 -138.8853 95.7914 -25.2524 100.0334 -25.2899 -146.3336 102.9001 -13.2048 -138.1379 -134.1449 109.7501 -15.1829 -13.9206 -130.0256 105.0414 -176.6066 -53.3582 61.4446 63.9273 -172.8243 -58.0215 -54.8498 68.3985 -176.7987 -82.9291 36.1038 158.7555 42.6631 161.6959 -75.6523 161.6069 -79.3602 43.2915 -167.2472 71.0414 -46.2648 72.1526 -49.5588 -166.865 -45.7522 -167.4636 75.2302 -77.39 44.6472 165.8137 35.8135 157.8507 -80.9829 160.5576 -77.4052 43.7612 75.7111 -46.595 -167.4367 -44.1946 -166.5007 72.6576 -165.1941 72.4998 -48.3419 62.5116 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21039999999977 AuxInfo=1/0/N:25,24,22,20,19,21,18,16,23,14,12,13,11,17,15,7,8,9,10,26,4,3,1,2,5,6/CRV:14.3,15.3,20.3,21.1,22.1,26.1/rA:60OOO1O1OO1CCCCCCCCC3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s3s13;s15;s4s14;s17;s16;s18;s19;s20;s21;s22;s24;s5s6s23;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2026791 0.1383947 0.0940034 -18.73733 -10.04434 -9.97987 -9.96698 -9.94106 -9.93857 -9.91837 -9.90302 -9.90240 -9.89967 -9.89644 -9.89343 -9.88979 -9.88826 -9.88650 -9.88459 -9.88175 -9.88133 -9.87921 -9.87850 -9.87547 -1.04539 -0.96376 -0.95902 -0.94997 -0.94714 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0.27422 0.45198 0.18493 0.00849 0.10386 -0.02268 0.01919 -0.12342 0.16694 -0.13988 -0.35369 -0.10087 -0.00431 0.25087 -0.05169 0.29409 0.09410 -0.53155 -0.45162 -0.03024 -0.07246 0.05053 -0.04623 -0.08530 0.36359 -0.04403 0.11989 -0.30682 -0.07135 0.30229 0.02140 -0.22506 0.07217 0.00300 0.01221 0.00153 -0.00645 0.00423 0.01420 -0.01914 -0.04062 -0.00429 0.01027 -0.02781 -0.03567 -0.00905 0.00036 0.04239 0.00790 0.00333 0.00100 -0.00640 -0.01542 -0.00746 -0.00133 -0.02046 0.00197 0.00662 0.00012 0.00327 0.00048 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -0.8250 2.4264 -0.6770 2.6507 -130.1474 -176.5087 -153.9839 3.4278 1.3690 13.2622 23.3993 -22.9620 -0.4372 3.4278 1.3690 13.2622 187.5065 41.9063 1.5715 -80.7327 2.5699 1.6971 26.0349 11.8586 -11.7132 28.9657 -7678.5780 -6021.6401 -1131.7390 -35.3833 259.4485 -144.4150 151.5015 116.5303 24.1268 -2313.1484 -1496.2491 -1091.7978 50.8181 46.0837 -4.8100 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:25,24,22,20,19,21,18,16,23,14,12,13,11,17,15,7,8,9,10,26,4,3,1,2,5,6/CRV:14.3,15.3,20.3,21.1,22.1,26.1/rA:60OOO1O1OO1CCCCCCCCC3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s3s13;s15;s4s14;s17;s16;s18;s19;s20;s21;s22;s24;s5s6s23;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1925171 0.1391915 0.0900159 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= 321 321 321 321 321 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21204 LenP2D= 63112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.54D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 317 317 317 317 317 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1231.54679245251 -1231.79844119725 -0.251648744735 -1232.06782258600 -0.269381388752 -1230.32210098091 1.745721605090 -1232.07400140431 -1.751900423402 -1232.26921342587 -0.195212021554 -1232.27056963244 -0.001356206569 -1232.27096533878 -0.000395706340 -1232.27100422041 -0.000038881636 -1232.27102032541 -0.000016105002 -1232.27110389321 -0.000083567797 -1232.27112922448 -0.000025331273 -1232.27112335650 0.000005867987 -1232.27112975794 -0.000006401449 -1232.27113005480 -0.000000296853 -1232.27113005554 -0.000000000746 -1232.27113005574 -0.000000000195 -1232.27113005577 -0.000000000035 -1232.27113006 18 1.227986311852e+03 -7.988169004919e+03 2.973517114152e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 498073600 MDV= 497852795 LenX= 497852795 LenY= 497744770 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. -3.24573768e-01 9.54615801e-01 -2.66357692e-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 60 8 8 8 8 8 8 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 1 1 1 -0.006832472 -0.031296994 0.010882645 -0.033066667 -0.009772991 0.019781480 0.027283439 0.027565559 -0.025175679 0.012533197 -0.027085033 0.030347072 -0.026993505 0.001361798 0.009596014 0.034488085 -0.028401148 -0.017684117 0.001123322 -0.000065508 -0.012035519 -0.002756718 -0.005095538 0.005659703 -0.002435686 0.007898104 0.006166871 0.017912778 0.012103343 -0.013093699 0.006602051 0.015126416 -0.017409305 -0.004511744 0.000862195 -0.002419305 0.004365483 0.003821595 0.006134044 0.003630192 -0.013207971 -0.002901200 -0.020289019 -0.016565699 0.020127400 0.004315053 0.001495502 -0.002258380 -0.007410112 0.025804247 -0.026270038 0.001364294 -0.009237719 0.010440229 -0.014518112 -0.001082516 0.004368654 -0.001459075 0.002752250 -0.004017051 0.007110217 0.000123653 -0.006277947 0.003809695 -0.005847684 0.007317886 -0.002048090 0.000247361 0.009548236 -0.001899751 0.002670851 -0.003952379 -0.004896810 -0.001642839 0.003593166 -0.004771073 0.032940176 0.010212276 0.002901060 -0.002712350 0.006579828 0.002511865 0.005266993 -0.002632232 -0.001644891 0.004149409 -0.012902929 0.001392675 0.010633117 -0.005174228 0.001697824 -0.002580442 0.005447397 0.006837508 0.004708848 -0.002137165 -0.008070363 0.004065218 -0.001166476 0.004967087 0.002297884 -0.004986771 -0.001597241 -0.003804246 0.004358306 -0.006119261 -0.004091420 -0.006912284 -0.004157601 -0.001030430 -0.008754308 0.005807756 -0.001140174 0.003841644 0.016080655 -0.006389287 0.002905906 0.007766584 0.001021941 0.012033918 0.000542380 -0.004373637 0.007463061 0.000433881 0.006403074 -0.000836480 -0.003075895 0.002769120 -0.008974227 -0.001176499 0.008929129 -0.004742787 -0.005579266 0.000896522 0.005807708 0.000742441 -0.007107436 -0.000530686 0.003048823 0.000079907 0.004966466 0.000796731 -0.006208306 0.000913129 0.000124237 0.006656005 -0.000354739 0.005116760 -0.000730890 -0.004882066 -0.003818901 -0.001429319 -0.007584789 0.000100972 0.008662050 -0.000908653 -0.007272792 0.000298584 0.000963748 -0.002574203 0.003957863 -0.006003625 0.001360991 -0.007690338 0.000394568 0.004618122 0.000615381 0.006217014 -0.000962172 0.008454664 0.001165616 -0.006850475 -0.000701673 0.004239021 -0.004321671 -0.001953449 -0.006550473 -0.000276091 -0.013393722 -0.001943469 0.034488085 0.010282333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1232.30954775606 -1232.30956093287 -0.000013176813 -1232.30956071729 0.000000215583 -1232.30956107722 -0.000000359932 -1232.30956108123 -0.000000004005 -1232.30956108351 -0.000000002281 -1232.30956108383 -0.000000000322 -1232.30956108384 -0.000000000005 -1232.30956108 8 1.226223170399e+03 -7.934670136564e+03 2.947635693977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 498073600 MDV= 497852795 LenX= 497852795 LenY= 497744770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.590774 0.634124 0.643111 0.657481 0.665769 0.668396 0.672915 0.689689 0.718506 0.726918 0.731703 0.753734 0.765888 0.784474 0.808308 0.822644 0.824206 0.845909 0.848894 0.853042 0.854775 0.864033 0.873133 0.883149 0.893330 0.901833 0.910333 0.917903 0.926931 0.935182 0.939638 0.949073 0.951481 0.967819 0.973559 0.991254 0.994124 1.007450 1.012656 1.023022 1.030069 1.036249 1.045899 1.051131 1.061828 1.065290 1.074010 1.083187 1.088706 1.099697 1.105298 1.118354 1.119886 1.138472 1.143426 1.161039 1.171098 1.176048 1.178704 1.183711 1.193168 1.221483 1.225183 1.235955 1.254927 1.269979 1.294197 1.300477 1.315199 1.333366 1.354356 1.368851 1.410961 1.424213 1.465099 1.481887 1.536205 1.566841 1.615368 1.679116 1.687345 1.721199 1.724475 1.778166 22.363528 22.427750 22.445690 22.487935 22.521960 22.540296 22.578717 22.590705 22.601986 22.614262 22.638398 22.640753 22.653159 22.663750 22.668100 22.673432 22.681250 22.701967 22.715270 22.740849 41.464071 41.491971 41.531580 41.544935 41.549123 41.564576 29.115695 29.116614 29.118550 29.117032 29.116969 29.118272 15.958061 15.956724 15.956810 15.960196 15.959768 15.955990 15.958076 15.958232 15.957678 15.955485 15.956808 15.955732 15.958067 15.955236 15.955635 15.958640 15.956532 15.957626 15.954150 15.957637 2.510033 2.855944 2.632903 2.626662 2.479745 2.529297 1.480281 1.395977 1.365925 1.454040 1.498500 1.406067 1.476482 1.518576 1.601623 1.455328 1.593466 1.519042 1.585265 1.406733 1.477950 1.320580 1.476086 1.318280 1.429532 1.354797 1.522969 1.506319 1.204548 1.368027 1.741651 0.900867 1.434523 1.131529 1.252639 1.360033 1.158867 1.270030 1.417505 1.109012 1.266342 1.277276 1.477033 1.524416 1.492394 1.432793 1.558552 1.562629 1.426073 1.616110 1.458782 1.394213 1.452178 1.368105 1.715601 1.369890 1.445912 1.473024 1.368427 1.364934 1.392652 1.439952 1.538922 2.045130 1.711149 1.249140 1.335481 1.258451 1.592589 2.021161 2.397695 2.252226 2.236709 2.306309 2.295488 2.230680 2.037324 2.034782 1.546226 1.528383 1.246395 1.311764 1.184533 1.190137 1.070573 1.200266 1.104776 1.238785 1.185753 1.541837 1.170938 1.103287 1.383085 1.374931 1.259438 1.219470 1.283202 1.447755 1.366796 1.477240 1.436177 1.364362 1.401631 1.298753 1.441624 1.399478 1.393713 1.286213 1.095368 1.397775 1.333538 1.264092 1.334902 1.434042 1.218883 1.363792 1.307098 1.382111 1.465642 1.408602 1.353958 1.538541 1.490252 1.595614 1.518105 1.582670 1.494158 1.365670 1.599312 1.530920 1.711221 1.485576 1.430909 1.662832 1.548917 1.396086 1.299562 1.638706 1.294675 1.493905 1.572706 1.236697 1.596509 1.574023 1.538254 1.618718 1.621813 1.566118 1.665558 1.640531 1.785057 1.739130 2.396600 1.981044 2.011193 2.002263 1.977412 2.087469 2.235058 1.752066 2.134421 1.867294 2.456311 2.306921 2.107964 2.152847 2.107748 2.108658 2.275558 1.963843 2.124119 2.365450 2.179340 2.388589 2.431359 2.051349 1.969175 2.310471 2.334684 2.218511 2.085952 2.451717 2.002401 2.433207 2.434924 2.127021 2.037278 2.307625 1.932207 1.972095 2.081461 2.180083 1.804059 2.415891 2.267748 2.342883 2.349535 2.210767 2.362946 2.353534 2.250909 2.413314 2.248830 2.410599 2.402966 2.461807 2.456923 2.520028 2.539562 2.769876 2.890922 2.868653 2.741947 2.732314 2.777948 2.903644 2.870444 2.892533 2.923956 2.938998 2.896367 2.882474 3.006910 2.905970 2.889785 2.974696 2.889336 2.993243 2.858866 2.802198 2.915908 2.942763 2.824401 2.845146 2.704583 2.921264 2.739164 2.845907 2.670963 2.696378 2.767669 2.805316 2.697773 2.686514 2.765816 2.718932 2.788405 2.693192 2.753116 2.701043 2.718957 2.804036 2.806263 2.681166 2.838820 2.767662 2.832095 2.810598 2.774818 2.815681 2.811957 2.756431 2.819090 2.791634 2.926719 2.920932 2.970781 3.125761 2.926525 3.290772 4.857064 5.111376 4.978243 5.169543 4.968801 4.985330 57.405603 57.418748 57.415668 57.414884 57.414824 57.410552 57.407148 57.413024 57.406511 57.401189 57.396796 57.402112 57.378202 57.378790 57.383773 57.380194 57.377412 57.377899 57.388577 57.386962 105.851868 105.850325 105.842186 105.845803 105.845024 105.843690 1.226223170399D+03 PT45115.200S 2017-09-23T07:34:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13229 0.85947 0.94393 0.91030 1.04514 1.12709 1.29452 0.25544 0.37165 0.47671 1.13225 0.85955 0.93743 0.91253 1.17650 1.31535 0.98328 0.40418 0.50123 0.22168 1.13248 0.85919 0.97366 0.85182 1.08770 1.22839 1.07704 0.33345 0.32648 0.33070 1.13249 0.85917 0.97689 0.85011 1.31279 0.99261 1.08187 0.40292 0.29216 0.27437 1.13230 0.85941 0.95358 0.86809 1.14849 1.07724 1.24839 0.35006 0.26812 0.49285 1.13246 0.85921 0.97167 0.84475 1.14163 1.22896 1.03255 0.32258 0.35021 0.35407 1.17425 0.81394 0.72304 0.56856 0.86534 0.87982 0.91013 0.01425 0.01640 0.07937 1.17426 0.81396 0.72037 0.60209 0.85946 0.88413 0.90492 0.02701 0.04798 0.10826 1.17439 0.81398 0.74321 0.55916 0.90670 0.76469 0.89890 0.15010 0.02865 0.13663 1.17438 0.81401 0.74023 0.59191 0.88039 0.94015 0.75275 0.09701 0.18314 0.00038 1.17426 0.81404 0.72520 0.61881 0.89219 0.89065 0.90892 0.15250 0.14340 0.23406 1.17423 0.81413 0.72359 0.65076 0.93040 0.86361 0.89345 0.21823 0.09554 0.15999 1.17417 0.81406 0.72408 0.66429 0.89734 0.88177 0.94080 0.14373 0.11409 0.23092 1.17421 0.81405 0.72385 0.66722 0.92574 0.87920 0.90025 0.19960 0.10802 0.14129 1.17465 0.81374 0.79544 0.34711 0.77784 0.91053 0.76529 0.05397 0.05450 0.09260 1.17422 0.81410 0.72632 0.66393 0.86834 0.93118 0.90664 0.07356 0.22141 0.17573 1.17464 0.81377 0.79275 0.35829 0.91819 0.72398 0.81228 0.06634 0.11951 0.04589 1.17420 0.81408 0.72594 0.63175 0.87759 0.92143 0.90888 0.08510 0.19667 0.17469 1.17424 0.81424 0.72426 0.62396 0.87359 0.92306 0.88685 0.08893 0.17662 0.10810 1.17424 0.81421 0.72396 0.60826 0.86686 0.91526 0.89779 0.05752 0.18590 0.14126 1.17424 0.81425 0.72403 0.61709 0.86909 0.91642 0.89495 0.07327 0.17751 0.11738 1.17427 0.81417 0.72516 0.60578 0.87709 0.90656 0.89086 0.07180 0.15576 0.13088 1.17420 0.81417 0.72746 0.64010 0.91648 0.84905 0.94086 0.12306 0.10159 0.20629 1.17425 0.81425 0.72569 0.58707 0.86788 0.91098 0.89783 0.05141 0.18174 0.15554 1.17422 0.81432 0.72617 0.67236 0.88962 0.91169 0.92087 0.15227 0.21566 0.23865 1.17461 0.81395 0.81155 0.21942 0.79224 0.93186 0.73060 0.06979 0.11331 0.16313 0.51556 0.18885 0.51654 0.22936 0.52835 0.24205 0.52666 0.22461 0.51449 0.26061 0.51817 0.26987 0.52235 0.25188 0.51901 0.26515 0.51272 0.22701 0.51111 0.22864 0.51511 0.27298 0.51155 0.21660 0.50165 0.16551 0.49816 0.15690 0.51249 0.24401 0.51368 0.25258 0.51437 0.25087 0.51507 0.23487 0.51816 0.26640 0.52080 0.23945 0.51587 0.26625 0.51673 0.27180 0.51710 0.26507 0.51726 0.24748 0.51932 0.29419 0.51988 0.29000 0.51134 0.25243 0.51103 0.23575 0.51899 0.27638 0.51900 0.27423 0.51651 0.27834 0.51565 0.25713 0.51604 0.27732 0.47752 0.13587 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 60 O O O O O O 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 H H H -0.416546 -0.443960 -0.200914 -0.175381 -0.398522 -0.238095 -0.045084 -0.142442 -0.176402 -0.174344 -0.554017 -0.523933 -0.585248 -0.533440 0.214321 -0.555430 0.174353 -0.510341 -0.393835 -0.385264 -0.378238 -0.352323 -0.493276 -0.366647 -0.715827 0.179526 0.295586 0.254099 0.229600 0.248731 0.224906 0.211962 0.225769 0.215837 0.260266 0.260252 0.211912 0.271850 0.332847 0.344939 0.243499 0.233739 0.234756 0.250058 0.215437 0.239758 0.217880 0.211465 0.217836 0.235256 0.186490 0.190121 0.236222 0.253220 0.204621 0.206767 0.205156 0.227226 0.206642 0.386602 0.00000 -18.73033 -10.05380 -9.98284 -9.98038 -9.95698 -9.93405 -9.92981 -9.90911 -9.90737 -9.90606 -9.90432 -9.90321 -9.90124 -9.90119 -9.89976 -9.89696 -9.89639 -9.89414 -9.89236 -9.89092 -9.88889 -1.03102 -0.95005 -0.94364 -0.94165 -0.93791 -0.89991 -0.76364 -0.74896 -0.73394 -0.71525 -0.70832 -0.68807 -0.68244 -0.64651 -0.63274 -0.62276 -0.60420 -0.57669 -0.56727 -0.55041 -0.53228 -0.52203 -0.51961 -0.49937 -0.47242 -0.47091 -0.46316 -0.45903 -0.43891 -0.43702 -0.43486 -0.43274 -0.41843 -0.41258 -0.40771 -0.40645 -0.40266 -0.39875 -0.39194 -0.38367 -0.37945 -0.37218 -0.36762 -0.36638 -0.36309 -0.35816 -0.35176 -0.34697 -0.33930 -0.33829 -0.33405 -0.32950 -0.32285 -0.31826 -0.31617 -0.30927 -0.30745 -0.30653 -0.30198 -0.29659 -0.29482 -0.29155 -0.29096 -0.28900 -0.28598 -0.28398 -0.28326 -0.28171 -0.27374 -0.25739 -0.24853 -0.22364 -0.19873 -0.19218 -0.18922 -0.06750 -0.05860 -0.05627 0.01952 0.02921 0.05874 0.07089 0.07344 0.07558 0.08569 0.08967 0.09071 0.09728 0.10214 0.10578 0.11013 0.11340 0.11737 0.11967 0.12544 0.12945 0.13436 0.13531 0.13920 0.14178 0.14451 0.14813 0.14942 0.15360 0.15586 0.15905 0.16156 0.16550 0.16975 0.17137 0.17194 0.17531 0.17699 0.18307 0.18364 0.18787 0.19180 0.19660 0.19851 0.20136 0.20294 0.20523 0.20896 0.21484 0.21674 0.21907 0.22771 0.23065 0.23840 0.24111 0.24451 0.24935 0.25261 0.25446 0.25852 0.26102 0.26829 0.27707 0.28393 0.28846 0.29370 0.29982 0.30298 0.31040 0.31555 0.31977 0.32534 0.32952 0.34128 0.34331 0.34841 0.35522 0.36205 0.36339 0.36966 0.37885 0.38188 0.38406 0.39331 0.39711 0.39857 0.40428 0.41283 0.41655 0.42039 0.43175 0.43280 0.43906 0.44078 0.44767 0.45084 0.45452 0.46650 0.47500 0.47647 0.47959 0.48387 0.48696 0.49603 0.50170 0.51031 0.51820 0.52910 0.53402 0.53665 0.54102 0.55221 0.55375 0.57012 0.57417 0.58078 0.58716 0.59077 0.63412 0.64311 0.65748 0.66577 0.66840 0.67291 0.68969 0.71851 0.72692 0.73170 0.75373 0.76589 0.78447 0.80831 0.82264 0.82421 0.84591 0.84889 0.85304 0.85478 0.86403 0.87313 0.88315 0.89333 0.90183 0.91033 0.91790 0.92693 0.93518 0.93964 0.94907 0.95148 0.96782 0.97356 0.99125 0.99412 1.00745 1.01266 1.02302 1.03007 1.03625 1.04590 1.05113 1.06183 1.06529 1.07401 1.08319 1.08871 1.09970 1.10530 1.11835 1.11989 1.13847 1.14343 1.16104 1.17110 1.17605 1.17870 1.18371 1.19317 1.22148 1.22518 1.23596 1.25493 1.26998 1.29420 1.30048 1.31520 1.33337 1.35436 1.36885 1.41096 1.42421 1.46510 1.48189 1.53621 1.56684 1.61537 1.67912 1.68735 1.72120 1.72447 1.77817 22.36353 22.42775 22.44569 22.48794 22.52196 22.54030 22.57872 22.59070 22.60199 22.61426 22.63840 22.64075 22.65316 22.66375 22.66810 22.67343 22.68125 22.70197 22.71527 22.74085 41.46407 41.49197 41.53158 41.54493 41.54912 41.56458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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0.89377 1.15320 1.03711 1.25542 0.38182 0.24077 0.50872 1.13250 0.85918 0.97113 0.86594 1.09884 1.25914 1.02595 0.26552 0.39442 0.38661 1.17432 0.81398 0.72042 0.61496 0.85772 0.86983 0.89410 0.03653 0.00767 0.08931 1.17432 0.81399 0.72084 0.60241 0.85776 0.85181 0.91319 0.00687 -0.01757 0.17068 1.17452 0.81401 0.74191 0.60670 0.90684 0.90927 0.70120 0.11704 0.17072 0.03523 1.17448 0.81402 0.73949 0.57823 0.87597 0.94816 0.70674 0.07142 0.23259 0.00608 1.17429 0.81413 0.72496 0.63809 0.89527 0.85463 0.91927 0.17457 0.05828 0.28312 1.17430 0.81418 0.72253 0.65896 0.92460 0.84924 0.88141 0.21979 0.10692 0.14064 1.17421 0.81404 0.71930 0.70321 0.90592 0.86818 0.92568 0.16298 0.11655 0.22841 1.17427 0.81409 0.72279 0.67991 0.90582 0.87475 0.89731 0.19689 0.10046 0.16157 1.17472 0.81381 0.79576 0.36693 0.76378 0.90708 0.74955 0.06680 0.05858 0.07909 1.17427 0.81413 0.72380 0.67860 0.85761 0.90765 0.91355 0.07661 0.18054 0.19395 1.17471 0.81380 0.79387 0.37304 0.90413 0.76732 0.75165 0.06017 0.06860 0.08389 1.17424 0.81411 0.72333 0.65709 0.86332 0.91428 0.90958 0.07657 0.16195 0.20867 1.17430 0.81426 0.72311 0.64052 0.85939 0.92188 0.87424 0.09430 0.18042 0.12169 1.17427 0.81421 0.72132 0.63557 0.85656 0.88867 0.91675 0.06750 0.13071 0.18803 1.17428 0.81427 0.72248 0.63338 0.86936 0.90625 0.88691 0.07048 0.17236 0.11725 1.17432 0.81421 0.72431 0.62362 0.87254 0.88196 0.89375 0.06748 0.13459 0.13093 1.17424 0.81418 0.72668 0.65210 0.91666 0.83344 0.93746 0.13513 0.08375 0.21940 1.17430 0.81427 0.72369 0.60940 0.85829 0.88651 0.90808 0.05781 0.14472 0.18342 1.17426 0.81435 0.72397 0.68937 0.87926 0.90581 0.91460 0.15476 0.22043 0.22554 1.17473 0.81394 0.81342 0.25047 0.80094 0.91238 0.69483 0.06150 0.10020 0.18420 0.51337 0.23028 0.51271 0.24510 0.52026 0.25701 0.51953 0.20827 0.51092 0.23862 0.50951 0.28253 0.51400 0.25012 0.51342 0.27153 0.50424 0.23294 0.50286 0.21299 0.50680 0.27329 0.51088 0.25729 0.48668 0.16321 0.47026 0.18075 0.50667 0.25852 0.50916 0.26106 0.50863 0.26470 0.50404 0.23496 0.51399 0.27370 0.51577 0.25224 0.51032 0.26340 0.51239 0.28386 0.51319 0.27105 0.51186 0.25525 0.51401 0.32828 0.51380 0.30404 0.50561 0.24730 0.50484 0.23385 0.51360 0.28601 0.51345 0.28265 0.51036 0.27851 0.51082 0.26343 0.51063 0.28344 0.46862 0.14302 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 60 O O O O O O 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 H H H -0.470317 -0.465722 -0.226788 -0.212115 -0.416023 -0.259226 -0.078834 -0.094301 -0.177448 -0.147197 -0.536615 -0.492555 -0.618481 -0.527868 0.223882 -0.520710 0.208813 -0.503123 -0.404107 -0.393617 -0.367034 -0.317704 -0.493039 -0.360492 -0.702353 0.193392 0.256355 0.242196 0.222736 0.272204 0.250459 0.207960 0.235880 0.215047 0.262812 0.284148 0.219911 0.231825 0.350109 0.348982 0.234815 0.229781 0.226668 0.260998 0.212312 0.231990 0.226279 0.203752 0.215757 0.232892 0.157705 0.182158 0.247094 0.261313 0.200382 0.203900 0.211134 0.225747 0.205925 0.388356 0.00000 -1.18968603e+00 -2.38525574e-01 -6.70317586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0239 -0.6063 -1.7038 3.5234 -143.0177 -177.9825 -157.6794 -13.5044 -4.7225 6.3837 16.5422 -18.4227 1.8805 -13.5044 -4.7225 6.3837 102.7537 48.3503 -32.1538 -108.2560 -65.5868 -20.6164 -9.9556 -21.8410 -3.0791 -4.9360 -7926.5215 -7151.7959 -1006.0291 -783.4650 110.5562 -662.9442 112.0423 61.5695 -55.1069 -2434.2393 -1535.8213 -1271.1896 -136.7793 26.0663 -263.2512 0 -1232.3095611 7.76E-9 1.404E-5 12.2987281,-13.6967991,1.398071,-10.0402063,-3.5110549,4.7460967 C01 [X(C20H34O6)] -1.189686 -0.2385256 -0.6703176 @ 0.000006752 0.000001695 0.000014949 -0.000002794 0.000012756 0.000021946 0.000010742 0.000008182 0.000010507 0.000000452 0.000007750 -0.000008291 0.000022240 0.000010355 -0.000005659 0.000009661 -0.000000352 -0.000004213 -0.000046834 -0.000000962 -0.000038051 0.000003537 -0.000001945 0.000003925 0.000027359 0.000012098 0.000021624 0.000024749 0.000005337 -0.000036170 -0.000010734 -0.000002355 0.000015092 0.000005854 -0.000000721 0.000026414 -0.000037372 -0.000004029 -0.000049791 0.000005374 0.000020914 0.000002438 0.000017764 -0.000010298 0.000014540 -0.000085344 -0.000030851 -0.000022536 0.000009523 -0.000025990 0.000007938 0.000002489 0.000023403 0.000024914 0.000044936 0.000024734 0.000012703 0.000000311 -0.000006966 -0.000005926 -0.000002924 -0.000002009 -0.000007665 -0.000000610 0.000013315 0.000017097 0.000004603 0.000006113 -0.000008581 -0.000003284 -0.000001544 -0.000004723 -0.000002565 0.000002195 0.000001631 -0.000033223 -0.000017063 0.000005796 0.000013294 -0.000001977 0.000013862 0.000011238 -0.000003803 -0.000004327 0.000002507 0.000004558 -0.000002792 -0.000010461 -0.000001977 -0.000002588 -0.000005812 -0.000002372 0.000004385 -0.000003796 -0.000000295 -0.000006338 -0.000001399 0.000001699 -0.000002400 0.000002060 -0.000004932 -0.000000543 0.000011585 0.000001059 0.000014132 0.000010973 0.000001204 0.000014129 -0.000004052 -0.000001167 -0.000002760 0.000003963 -0.000002151 0.000003826 -0.000012842 0.000002840 -0.000000434 0.000002276 -0.000031080 0.000018164 0.000018900 0.000008966 0.000003287 0.000010090 0.000004430 -0.000000598 0.000006352 -0.000007999 -0.000007892 -0.000007491 -0.000006531 -0.000013792 -0.000008847 -0.000003405 -0.000000608 -0.000002092 -0.000002054 -0.000000526 0.000002311 -0.000000870 -0.000000371 -0.000003351 0.000001946 -0.000000745 0.000003316 0.000001696 -0.000001994 0.000000281 -0.000001744 -0.000001132 -0.000003563 0.000001605 -0.000011755 -0.000004762 -0.000006268 -0.000004392 -0.000001899 0.000001995 0.000000156 -0.000000305 -0.000001096 0.000000920 0.000000801 0.000003362 -0.000002698 -0.000001202 0.000000118 -0.000000089 0.000000074 0.000002133 -0.000006780 -0.000000677 -0.000001597 -0.000002927 -0.000000315 0.000000766 -0.000002197 0.000002181 -0.000000821 -0.000002085 336.21039999999977 AuxInfo=1/0/N:25,24,22,20,19,21,18,16,23,14,12,13,11,17,15,7,8,9,10,26,4,3,1,2,5,6/CRV:14.3,15.3,20.3,21.1,22.1,26.1/rA:60OOO1O1OO1CCCCCCCCC3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s3s13;s15;s4s14;s17;s16;s18;s19;s20;s21;s22;s24;s5s6s23;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000174013 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H34O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:25,24,22,20,19,21,18,16,23,14,12,13,11,17,15,7,8,9,10,26,4,3,1,2,5,6/CRV:14.3,15.3,20.3,21.1,22.1,26.1/rA:60OOO1O1OO1CCCCCCCCC3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s3s13;s15;s4s14;s17;s16;s18;s19;s20;s21;s22;s24;s5s6s23;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31645.inp" -scrdir="/scratch/" chk=000174013-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 000174013 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 16 16 16 16 16 16 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000321 0.000087 0.070334 0.022384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.149036e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2528.5016761743 328 760 328 101 101 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 60 60 60 1.00e+00 60 T C20H34O6 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 0 336.21039999999977 AuxInfo=1/0/N:25,24,22,20,19,21,18,16,23,14,12,13,11,17,15,7,8,9,10,26,4,3,1,2,5,6/CRV:14.3,15.3,20.3,21.1,22.1,26.1/rA:60OOO1O1OO1CCCCCCCCC3CC3CCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s7;s2s8;s9s10;s7;s8;s12;s3s13;s15;s4s14;s17;s16;s18;s19;s20;s21;s22;s24;s5s6s23;s7;s8;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s1;s2;s16;s16;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1925171 0.1391915 0.0900159 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= 25200 NPrTT= 125898 LenC2= 21204 LenP2D= 63112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.54D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 317 317 317 317 317 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1231.63513565180 -1231.86233545863 -0.227199806826 -1232.07148580541 -0.209150346778 -1230.59039709405 1.481088711355 -1232.15834087361 -1.567943779557 -1232.30067680260 -0.142335928991 -1232.30818260658 -0.007505803975 -1232.30894701462 -0.000764408041 -1232.30897909478 -0.000032080160 -1232.30899676718 -0.000017672402 -1232.30957961534 -0.000582848161 -1232.30959484418 -0.000015228841 -1232.30959012032 0.000004723863 -1232.30959534075 -0.000005220434 -1232.30959554647 -0.000000205718 -1232.30959554767 -0.000000001201 -1232.30959554792 -0.000000000255 -1232.30959554802 -0.000000000092 -1232.30959554802 -0.000000000005 -1232.30959555 19 1.226223029477e+03 -7.934669593796e+03 2.947635292597e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345910 IEndB= 345910 NGot= 402653184 MDV= 402431827 LenX= 402431827 LenY= 402323802 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 402652252 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 183 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 2.33D+02 3.99D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 8.63D+01 2.29D+00. 180 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 1.17D-01 2.46D-02. 180 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 4.61D-05 4.54D-04. 97 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 3.14D-09 7.20D-06. 7 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 4.27D-13 8.37D-08. 1 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 8.31D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 828 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.903 -5.207 246.664 -8.360 -1.587 187.005 374.217 -7.616 385.729 -26.830 -21.074 350.098 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10224.400S 2017-09-23T08:17:08.000+02:00 -18.82287 -18.78275 -18.77409 -18.74887 -18.74719 -18.73033 -10.05380 -9.98284 -9.98039 -9.95698 -9.93404 -9.92981 -9.90911 -9.90738 -9.90607 -9.90432 -9.90322 -9.90124 -9.90119 -9.89976 -9.89696 -9.89639 -9.89414 -9.89237 -9.89092 -9.88890 -1.03103 -0.95005 -0.94364 -0.94165 -0.93791 -0.89991 -0.76364 -0.74896 -0.73395 -0.71526 -0.70832 -0.68807 -0.68244 -0.64651 -0.63274 -0.62277 -0.60420 -0.57670 -0.56727 -0.55041 -0.53228 -0.52204 -0.51961 -0.49937 -0.47242 -0.47092 -0.46316 -0.45903 -0.43891 -0.43702 -0.43486 -0.43274 -0.41843 -0.41258 -0.40771 -0.40646 -0.40266 -0.39875 -0.39195 -0.38368 -0.37946 -0.37219 -0.36762 -0.36638 -0.36309 -0.35816 -0.35176 -0.34697 -0.33930 -0.33829 -0.33404 -0.32950 -0.32285 -0.31826 -0.31617 -0.30927 -0.30745 -0.30653 -0.30198 -0.29659 -0.29482 -0.29156 -0.29096 -0.28901 -0.28598 -0.28398 -0.28326 -0.28171 -0.27375 -0.25739 -0.24854 -0.22364 -0.19873 -0.19219 -0.18922 -0.06750 -0.05860 -0.05627 0.01950 0.02921 0.05874 0.07090 0.07344 0.07558 0.08570 0.08967 0.09072 0.09729 0.10214 0.10578 0.11012 0.11341 0.11737 0.11967 0.12544 0.12944 0.13436 0.13531 0.13920 0.14178 0.14452 0.14813 0.14942 0.15360 0.15586 0.15905 0.16155 0.16551 0.16976 0.17137 0.17194 0.17530 0.17702 0.18308 0.18365 0.18787 0.19180 0.19660 0.19851 0.20136 0.20294 0.20522 0.20896 0.21484 0.21673 0.21906 0.22771 0.23065 0.23840 0.24112 0.24451 0.24935 0.25261 0.25446 0.25851 0.26101 0.26829 0.27706 0.28391 0.28846 0.29371 0.29983 0.30298 0.31040 0.31555 0.31978 0.32534 0.32952 0.34125 0.34331 0.34841 0.35522 0.36202 0.36339 0.36967 0.37885 0.38188 0.38406 0.39330 0.39711 0.39858 0.40429 0.41282 0.41654 0.42039 0.43177 0.43279 0.43906 0.44079 0.44768 0.45086 0.45453 0.46650 0.47500 0.47649 0.47960 0.48386 0.48694 0.49602 0.50169 0.51030 0.51821 0.52910 0.53402 0.53665 0.54102 0.55222 0.55376 0.57012 0.57417 0.58078 0.58716 0.59078 0.63411 0.64312 0.65749 0.66578 0.66841 0.67292 0.68969 0.71849 0.72690 0.73170 0.75373 0.76588 0.78448 0.80830 0.82266 0.82421 0.84592 0.84889 0.85305 0.85477 0.86404 0.87313 0.88316 0.89333 0.90184 0.91033 0.91789 0.92693 0.93518 0.93964 0.94907 0.95148 0.96782 0.97356 0.99125 0.99410 1.00745 1.01265 1.02301 1.03006 1.03625 1.04590 1.05113 1.06183 1.06529 1.07401 1.08318 1.08871 1.09970 1.10530 1.11836 1.11988 1.13847 1.14341 1.16104 1.17110 1.17605 1.17870 1.18371 1.19317 1.22149 1.22518 1.23595 1.25492 1.26997 1.29420 1.30049 1.31521 1.33335 1.35436 1.36885 1.41096 1.42421 1.46510 1.48188 1.53621 1.56686 1.61537 1.67909 1.68734 1.72121 1.72446 1.77815 22.36353 22.42775 22.44569 22.48793 22.52195 22.54029 22.57872 22.59070 22.60198 22.61425 22.63839 22.64075 22.65316 22.66374 22.66810 22.67342 22.68125 22.70196 22.71526 22.74085 41.46407 41.49198 41.53158 41.54493 41.54912 41.56457 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 60 O O O O O O 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 H H H -0.470315 -0.465726 -0.226763 -0.212142 -0.415999 -0.259244 -0.078924 -0.093878 -0.177587 -0.147430 -0.536233 -0.492574 -0.618770 -0.528070 0.223873 -0.520690 0.209047 -0.503016 -0.404226 -0.393680 -0.367137 -0.317635 -0.492883 -0.360498 -0.702337 0.193356 0.256317 0.242154 0.222686 0.272237 0.250401 0.207885 0.235862 0.215076 0.262894 0.284201 0.219920 0.231852 0.350106 0.348987 0.234828 0.229783 0.226610 0.260967 0.212357 0.232024 0.226313 0.203755 0.215796 0.232917 0.157671 0.182146 0.247053 0.261267 0.200383 0.203908 0.211124 0.225738 0.205918 0.388339 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 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.120209 -0.116739 -0.226763 -0.212142 -0.027660 -0.259244 0.177393 0.148276 0.045100 0.124808 -0.077947 -0.041636 -0.071675 -0.076297 0.223873 -0.056079 0.209047 -0.015439 0.040155 0.036389 0.081577 0.022182 0.015438 0.043793 -0.059557 0.193356 0.00000 -1.17630079e+00 2.80545612e-01 -6.78352729e-01 2.55903146e+02 -5.20681779e+00 2.46663795e+02 -8.36026816e+00 -1.58722249e+00 1.87005047e+02 -7.7571 -0.0008 -0.0006 -0.0005 5.5688 7.2093 15.2953 22.7435 24.0967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8506 22.3600 23.9400 38.4676 41.6993 43.3287 49.6181 51.8309 58.6101 63.3821 69.8190 74.4642 87.1076 103.8504 115.3867 126.0250 134.5058 142.5957 190.4856 199.0992 216.0279 222.0503 224.6443 232.1610 249.0183 257.8007 276.9914 279.5313 318.3003 326.9515 342.9405 364.7846 381.9241 393.3372 417.5603 427.3804 440.4543 465.7714 483.4124 506.2852 513.5251 530.0204 552.0532 586.5959 596.2636 602.6687 661.1759 663.7442 669.7316 723.1369 733.6103 743.8698 754.0437 788.1549 793.6211 798.5139 810.5408 819.9771 827.8970 844.6178 850.3767 867.0179 882.4323 897.2136 899.9647 930.3655 947.7763 956.2316 965.7731 975.8152 990.8948 1008.1310 1024.3057 1035.7706 1040.9868 1045.5403 1062.6847 1066.7316 1071.8931 1076.5317 1077.1605 1087.3258 1092.7207 1109.5557 1122.0777 1129.2697 1138.7575 1149.1028 1165.9174 1177.3828 1188.2752 1198.1913 1202.6033 1205.1874 1210.4627 1217.5042 1232.1342 1240.1978 1243.8526 1256.5208 1262.9983 1264.5358 1281.1680 1286.8340 1293.1752 1298.1159 1301.7952 1302.6670 1309.3577 1311.7886 1317.5045 1322.8900 1328.2758 1331.0663 1346.2157 1349.5672 1360.0296 1360.6955 1366.1244 1368.5330 1369.4189 1389.1432 1418.4854 1422.1969 1426.0428 1433.7503 1444.7071 1445.3904 1445.9503 1463.3365 1467.0307 1469.8621 1472.4718 1478.0290 1479.5417 1480.7730 1489.7070 1617.7831 1619.2627 1644.6052 2912.2523 2957.2819 2962.5623 2966.1322 2966.6782 2969.6446 2975.6789 2976.9254 2977.2089 2979.2347 2989.6595 2991.4428 2993.2729 2995.4990 2997.5375 3000.7514 3007.9473 3017.0877 3019.4731 3024.7221 3027.6994 3032.4451 3049.4061 3055.2000 3058.6414 3059.1196 3062.8003 3066.7129 3067.5024 3072.0323 3085.4703 3373.3595 3463.3052 3563.8033 5.2770 4.9407 5.0530 3.9849 6.2960 7.1517 3.5737 5.2223 5.5372 4.1041 3.3412 2.8071 4.0732 4.8305 1.7244 3.8302 2.3921 3.3686 4.4953 3.2219 3.4148 1.9014 1.6664 2.4895 3.0500 3.2421 2.5144 3.8681 1.2308 2.6569 2.4801 3.8843 2.6011 2.6655 3.3176 2.3735 2.5405 2.9727 3.6480 2.0834 3.2872 3.8623 3.0411 2.5634 3.1487 2.7808 1.4698 2.3503 1.1024 1.3181 1.6470 1.2141 2.6108 2.7367 2.3639 4.0094 1.9087 3.1381 2.5841 1.8806 2.0294 2.3089 1.8739 2.0978 1.8177 2.2212 1.4872 2.1213 1.9433 1.8386 2.3078 3.1965 2.0387 1.8473 3.1664 2.1629 2.3983 1.6102 2.5576 2.3582 2.1932 2.1062 1.6377 1.8695 2.6506 1.7591 1.5447 1.7152 1.3946 1.4173 1.3431 1.4975 1.3603 1.3178 1.4761 1.5069 1.3667 1.4047 1.4004 1.3142 1.5139 1.4387 1.0450 1.2610 1.1357 1.3942 1.4167 1.3924 1.3768 1.4565 1.3554 1.2247 1.3243 1.3711 1.5741 1.4994 1.7164 1.7380 1.8450 1.5118 1.5112 1.2194 1.1663 1.1046 1.1016 1.0902 1.0837 1.0936 1.0943 1.0769 1.0783 1.0592 1.0814 1.0498 1.0902 1.0602 1.0933 8.2043 8.4588 7.5999 1.0603 1.0621 1.0627 1.0577 1.0414 1.0947 1.0605 1.0630 1.0663 1.0789 1.0615 1.0637 1.0623 1.0660 1.0815 1.0623 1.0940 1.0852 1.0947 1.1017 1.0995 1.0985 1.0986 1.1019 1.0954 1.0995 1.1015 1.1018 1.1010 1.0984 1.0896 1.0663 1.0641 1.0661 0.0007 0.0015 0.0017 0.0035 0.0065 0.0079 0.0052 0.0083 0.0112 0.0097 0.0096 0.0092 0.0182 0.0307 0.0135 0.0358 0.0255 0.0404 0.0961 0.0752 0.0939 0.0552 0.0495 0.0791 0.1114 0.1270 0.1137 0.1781 0.0735 0.1673 0.1719 0.3045 0.2235 0.2430 0.3408 0.2554 0.2904 0.3800 0.5023 0.3146 0.5107 0.6393 0.5461 0.5197 0.6596 0.5951 0.3786 0.6101 0.2913 0.4061 0.5222 0.3958 0.8746 1.0016 0.8772 1.5063 0.7388 1.2431 1.0436 0.7904 0.8647 1.0226 0.8597 0.9949 0.8674 1.1328 0.7871 1.1428 1.0679 1.0315 1.3351 1.9141 1.2603 1.1677 2.0216 1.3931 1.5958 1.0795 1.7314 1.6102 1.4993 1.4671 1.1521 1.3560 1.9663 1.3217 1.1802 1.3344 1.1169 1.1576 1.1174 1.2667 1.1592 1.1277 1.2743 1.3160 1.2225 1.2730 1.2766 1.2225 1.4229 1.3554 1.0106 1.2303 1.1190 1.3842 1.4146 1.3921 1.3907 1.4767 1.3862 1.2628 1.3766 1.4313 1.6808 1.6090 1.8705 1.8959 2.0288 1.6683 1.6697 1.3864 1.3826 1.3163 1.3199 1.3204 1.3327 1.3461 1.3481 1.3587 1.3674 1.3483 1.3814 1.3512 1.4061 1.3696 1.4295 12.6512 13.0676 12.1111 5.2981 5.4729 5.4953 5.4827 5.4003 5.6878 5.5327 5.5505 5.5684 5.6420 5.5899 5.6083 5.6077 5.6355 5.7256 5.6356 5.8321 5.8199 5.8805 5.9387 5.9387 5.9515 6.0191 6.0600 6.0376 6.0621 6.0881 6.1052 6.1041 6.1075 6.1119 7.1489 7.5199 7.9775 0.9781 2.6187 0.3795 3.4686 1.3558 1.7447 1.2915 0.7850 1.8390 0.7194 1.8675 0.2771 2.6536 2.0750 0.0588 4.6312 0.6095 2.1069 7.5866 3.2513 0.2488 1.6337 1.1504 2.4863 5.3864 10.6721 2.2198 0.2818 78.6877 15.4587 18.1021 9.2382 1.3679 1.4333 8.3691 8.0280 2.6715 7.0646 23.8708 12.7083 6.4993 8.0069 10.2442 0.9588 1.9806 6.0709 81.9218 38.4507 112.8408 2.3497 19.1764 2.4355 2.8256 3.3574 3.9193 4.2305 1.7098 23.9086 2.2567 16.0038 8.9799 2.9916 5.1512 6.0139 5.0814 43.0307 2.5524 18.7905 12.8133 24.4655 21.6302 2.5813 12.0625 8.0102 119.8910 21.0870 11.2854 79.1489 77.3434 20.4436 2.9553 18.4507 11.9127 0.4481 7.7800 11.1822 21.8110 18.3382 15.1756 13.7716 11.4889 0.5751 2.8093 42.4004 8.7381 9.2094 2.2165 34.5328 26.4093 2.0969 10.6249 6.8854 0.8410 7.3346 6.3301 15.0839 7.1877 6.8349 7.5610 24.1508 10.8797 1.5992 6.5067 8.6191 2.9942 1.3383 38.4478 22.2884 64.8449 1.8029 1.7257 10.6741 63.5982 28.6260 46.2645 40.3380 24.8392 9.6738 13.2104 4.8412 2.8545 1.9511 4.8920 11.6816 8.1026 8.3221 19.5395 128.9363 100.6179 236.2301 77.5081 7.2414 24.2783 18.7405 23.0495 14.6566 32.9473 16.2480 11.5120 16.5641 17.6676 46.3415 29.8524 10.6114 22.3984 19.7695 8.1300 48.3845 18.3864 6.7252 30.3361 2.6229 4.3392 5.1364 43.4651 11.0098 119.9951 31.3163 71.6231 58.7909 27.3699 90.8901 131.7408 5.5229 8 8 8 8 8 8 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 1 1 1 0.10 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