Gaussian 09 GINC-KIMIK2020 CBGUSER 000248929 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 328.29919999999976 0 1 AuxInfo=1/0/N:24,19,15,25,17,14,21,12,18,10,22,11,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:57SO1O1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s4;s7s10;s1s8s11;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s1;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24296.inp" -scrdir="/scratch/" chk=000248929.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248929 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 25 25 25 13 25 20 23 5 6 11 26 8 10 15 7 14 27 9 12 28 13 20 29 16 18 19 12 30 31 13 32 33 34 35 36 17 37 38 39 40 41 17 22 42 43 21 44 45 46 47 48 24 23 49 50 23 51 52 53 54 55 56 57 1.8247 1.8088 1.2128 1.2119 1.5644 1.5347 1.5379 1.1223 1.5636 1.5396 1.5355 1.5599 1.5383 1.1176 1.5636 1.544 1.119 1.5487 1.5181 1.1197 1.5305 1.5536 1.5408 1.5381 1.1062 1.1086 1.5405 1.1044 1.1044 1.1076 1.1092 1.1159 1.5365 1.1064 1.108 1.0966 1.0948 1.0969 1.5045 1.3414 1.1086 1.1085 1.5261 1.1085 1.1102 1.0967 1.0956 1.0963 1.5022 1.5182 1.1081 1.1084 1.4759 1.0906 1.099 1.1007 1.1001 1.0954 1.1002 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A115 A116 A117 A118 A119 A120 A121 13 5 5 5 6 6 11 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 12 5 5 5 13 13 20 7 7 7 16 16 18 5 5 5 12 12 30 4 4 4 13 13 32 7 7 7 10 10 34 1 1 1 8 8 11 6 6 6 17 17 37 5 5 5 39 39 40 9 9 17 14 14 14 16 16 42 9 9 9 21 21 44 9 9 9 46 46 47 2 2 8 18 18 18 23 23 49 16 16 23 3 3 21 20 20 20 52 52 53 1 1 1 55 55 56 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 6 11 26 11 26 26 8 10 15 10 15 15 7 14 27 14 27 27 9 12 28 12 28 28 13 20 29 20 29 29 16 18 19 18 19 19 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 8 11 36 11 36 36 17 37 38 37 38 38 39 40 41 40 41 41 17 22 22 16 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 8 24 24 23 49 50 49 50 50 23 51 51 21 22 22 52 53 54 53 54 54 55 56 57 56 57 57 102.5143 110.7978 104.0782 107.9744 119.4855 107.2697 106.7208 100.4394 107.1966 113.673 115.5376 109.4398 110.3199 107.2389 111.3952 109.6932 111.2227 108.8623 108.3946 110.8471 111.2328 107.8188 112.1768 106.8156 107.7004 103.4913 114.6445 108.6598 112.3346 110.1767 107.461 105.981 111.3555 111.8036 111.3307 109.1925 107.2145 109.9935 110.446 110.5018 110.008 110.0989 105.7164 104.4837 111.6974 111.5492 110.5192 113.1432 105.5986 113.1392 109.847 109.1819 109.3722 109.2927 105.7394 109.7707 109.0465 109.0262 107.7839 110.3463 110.8454 111.4661 109.9225 110.299 109.6691 109.5551 105.7698 111.9139 111.7647 111.576 107.1686 106.8707 107.2535 115.0306 123.7052 121.1296 108.7772 110.7018 109.8548 110.6554 111.6049 105.2266 114.0899 109.8035 109.1875 109.557 108.4691 105.3588 111.9144 111.4344 111.354 107.0053 107.4528 107.4298 122.2878 121.4126 116.2604 110.0988 111.3708 110.7238 108.9326 110.0684 105.5433 123.0282 122.5242 114.4266 121.9961 123.4024 114.5577 110.8546 112.6887 111.1211 107.2983 106.6431 107.9607 110.9789 112.0962 108.5778 108.0855 108.6225 108.3925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 25 25 25 13 13 13 6 6 6 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 9 9 9 28 28 28 5 5 5 20 20 20 29 29 29 5 5 13 13 29 29 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 5 5 5 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 37 37 37 38 38 38 9 9 9 22 22 22 9 9 17 17 9 9 9 44 44 44 45 45 45 2 2 2 8 8 8 18 18 49 49 50 50 16 16 51 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 13 13 13 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 23 8 11 36 55 56 57 8 10 15 8 10 15 8 10 15 7 14 27 7 14 27 7 14 27 13 32 33 13 32 33 13 32 33 13 20 29 13 20 29 13 20 29 12 30 31 12 30 31 12 30 31 39 40 41 39 40 41 39 40 41 9 12 28 9 12 28 9 12 28 17 37 38 17 37 38 17 37 38 16 18 19 16 18 19 16 18 19 10 34 35 10 34 35 10 34 35 1 11 36 1 11 36 1 11 36 2 24 2 24 2 24 17 22 17 22 17 22 21 44 45 21 44 45 21 44 45 46 47 48 46 47 48 46 47 48 7 34 35 7 34 35 7 34 35 1 8 36 1 8 36 1 8 36 16 42 43 16 42 43 16 42 43 14 42 43 14 42 43 23 51 23 51 23 49 50 23 49 50 23 49 50 52 53 54 52 53 54 3 22 3 22 3 22 3 21 3 21 90.9716 -151.1595 -30.0107 88.5557 -32.4083 -152.1247 173.7023 -65.2404 56.9403 44.0547 165.112 -72.7073 -69.0988 51.9584 174.1391 62.9693 -175.1166 -55.1032 -176.1214 -54.2073 65.8061 -54.6611 67.253 -172.7337 -31.4594 88.0401 -154.0373 -155.6766 -36.1771 81.7455 82.5904 -157.9101 -39.9875 -39.2518 -161.9376 77.8392 -154.1627 83.1516 -37.0717 80.6148 -42.071 -162.2942 58.7781 -62.8376 -179.4555 169.7604 48.1447 -68.4732 -65.4717 172.9127 56.2947 64.2535 -175.5338 -55.4468 -47.1254 73.0872 -166.8257 -175.31 -55.0974 64.9896 178.6457 -55.8137 62.0587 56.6239 -177.8355 -59.9632 -62.7429 62.7977 -179.33 -174.3053 63.8771 -52.3721 -54.7281 -176.5458 67.205 64.9172 -56.9004 -173.1497 -56.7244 -177.939 62.1489 178.2662 57.0516 -62.8605 60.4793 -60.7353 179.3526 53.5092 -69.0215 175.453 178.3059 55.7752 -59.7503 -64.4347 173.0346 57.509 139.6603 21.0094 -100.1565 -96.134 145.2151 24.0492 23.6393 -95.0116 143.8224 114.6304 -67.6212 -3.1431 174.6054 -124.4841 53.2643 60.7392 -115.0771 -178.0301 6.1535 -59.8437 124.34 81.6445 -41.7725 -156.8206 -36.3925 -159.8095 85.1424 -155.7633 80.8197 -34.2284 -48.6207 71.1543 -168.9116 68.3307 -171.8942 -51.9602 -170.9342 -51.1592 68.7748 -55.0861 67.7085 -176.9677 66.7904 -170.415 -55.0912 -177.092 -54.2975 61.0263 -112.7455 6.368 127.2219 126.9639 -113.9226 6.9313 8.786 127.8995 -111.2466 54.543 -67.2447 176.9717 176.5072 54.7195 -61.0641 -67.8193 170.393 54.6095 -60.0928 61.7233 178.5428 115.8415 -122.3425 -5.5229 3.9607 -177.795 -171.6103 6.6339 56.0638 -64.8799 178.0096 179.6141 58.6704 -58.4401 -65.8673 173.189 56.0786 99.6767 -140.0483 -18.7295 -78.093 42.182 163.5007 137.2485 -45.081 -100.3572 77.3134 14.9148 -167.4147 -165.9682 16.3983 15.6577 -161.9758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 342 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 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 117990 LenC2= 20750 LenP2D= 64318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.57D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00206 0.00232 0.00275 0.00419 0.00455 0.00478 0.00503 0.00526 0.00562 0.00588 0.00702 0.00850 0.01154 0.01348 0.01435 0.01669 0.02003 0.02212 0.02281 0.02652 0.02758 0.02793 0.03187 0.03297 0.03439 0.03575 0.03813 0.04029 0.04175 0.04265 0.04379 0.04480 0.04632 0.04662 0.04745 0.04785 0.04872 0.04939 0.05019 0.05108 0.05168 0.05196 0.05253 0.05317 0.05464 0.05521 0.05570 0.05582 0.05650 0.05698 0.05836 0.06036 0.06202 0.06362 0.06930 0.07070 0.07172 0.07458 0.07482 0.07726 0.08021 0.08147 0.08222 0.08352 0.08576 0.08686 0.08802 0.09017 0.09206 0.09855 0.10150 0.10391 0.11086 0.11370 0.11931 0.12274 0.13402 0.13844 0.14492 0.14753 0.14905 0.15447 0.15930 0.15966 0.15990 0.15995 0.16000 0.16003 0.16025 0.16083 0.16141 0.16167 0.16252 0.16477 0.17709 0.18262 0.18816 0.19188 0.19927 0.20903 0.21287 0.21529 0.23034 0.24235 0.24882 0.24926 0.25109 0.25465 0.26190 0.26253 0.26723 0.26853 0.27138 0.27545 0.27957 0.28199 0.28386 0.28497 0.28626 0.28770 0.28863 0.28958 0.29323 0.29653 0.30210 0.30813 0.31355 0.31509 0.31670 0.31789 0.31983 0.32144 0.32552 0.32586 0.32708 0.32748 0.32753 0.32764 0.32781 0.32816 0.32823 0.32899 0.32997 0.33019 0.33130 0.33224 0.33254 0.33688 0.33786 0.33903 0.33963 0.34033 0.34071 0.34100 0.34145 0.34175 0.34241 0.34301 0.34428 0.34757 0.35333 0.54768 0.86149 0.98760 RFO step: Lambda=-1.24919900D-07. 1 2 3 0.00084679 0.00000123 0.00000000 0.00000118 0.00000007 0.00000007 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 A115 A116 A117 A118 A119 A120 A121 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 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 3.60510 3.56715 2.38755 2.39862 2.96178 2.91462 2.92544 2.10700 2.99468 2.92433 2.93246 2.96487 2.92655 2.09764 3.00201 2.93810 2.10604 2.94611 2.88982 2.09584 2.90361 2.94819 2.94929 2.93809 2.09852 2.09399 2.95550 2.09212 2.08321 2.09172 2.09011 2.08466 2.94499 2.09087 2.09682 2.08493 2.08885 2.08483 2.85946 2.59436 2.09201 2.08758 2.91357 2.08799 2.09501 2.08400 2.08883 2.08900 2.87536 2.88989 2.09699 2.08648 2.79174 2.07495 2.09442 2.08701 2.08105 2.08094 2.07933 2.08170 1.74325 1.97594 1.82259 1.84550 2.08690 1.85482 1.86225 1.71921 1.88179 1.98060 2.02566 1.91913 1.93012 1.88903 1.95012 1.89416 1.95227 1.90070 1.87630 1.95108 1.94125 1.85000 1.98768 1.85476 1.86951 1.80613 2.01619 1.86543 1.97372 1.91197 1.88578 1.84661 1.97497 1.94345 1.91904 1.92164 1.85892 1.94216 1.90576 1.94143 1.90403 1.89777 1.87103 1.81927 1.94181 1.96466 1.92264 1.94470 1.87172 1.97403 1.91515 1.91751 1.90988 1.88690 1.85650 1.94508 1.97689 1.82839 1.85769 1.90451 1.95197 1.95607 1.91766 1.91004 1.91141 1.89754 1.86896 1.95910 1.92539 1.95512 1.86488 1.88121 1.87375 2.01860 2.14808 2.10830 1.87874 1.90262 1.92148 1.94851 1.93431 1.87828 1.99931 1.91966 1.87682 1.92513 1.88448 1.85160 1.97911 1.92221 1.92351 1.88029 1.88041 1.87469 2.12441 2.11403 2.04463 1.93172 1.93489 1.94843 1.88096 1.89979 1.86549 2.16233 2.09973 2.01816 2.13405 2.13024 2.01693 1.89680 1.94800 1.93034 1.86296 1.89759 1.92605 1.92599 1.91819 1.85709 1.92713 1.91506 1.91920 1.89799 -2.29098 -0.15917 1.20522 -0.92419 -3.00145 3.11042 -1.06135 1.08265 0.81243 2.92384 -1.21534 -1.14899 0.96242 3.10642 1.04507 -3.08101 -1.01516 -3.07893 -0.92183 1.14402 -0.97318 1.18393 -3.03341 -0.55749 1.51420 -2.66756 -2.78928 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0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00005 -0.00002 -0.00001 0.00001 0.00006 -0.00010 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 -0.00003 -0.00005 -0.00003 -0.00009 0.00004 0.00014 0.00000 -0.00005 -0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00002 0.00052 -0.00013 -0.00019 -0.00015 0.00020 -0.00022 -0.00009 0.00016 -0.00022 0.00003 0.00013 -0.00001 -0.00051 -0.00059 -0.00068 -0.00020 -0.00028 -0.00022 -0.00014 -0.00009 -0.00026 -0.00016 -0.00012 -0.00028 -0.00022 -0.00018 -0.00034 -0.00026 -0.00026 -0.00024 -0.00033 -0.00033 -0.00031 -0.00018 -0.00018 -0.00016 0.00020 0.00031 0.00017 0.00026 0.00036 0.00022 0.00017 0.00027 0.00013 0.00002 -0.00024 -0.00017 -0.00007 -0.00033 -0.00025 0.00010 -0.00016 -0.00008 0.00035 0.00030 0.00027 0.00051 0.00046 0.00043 0.00043 0.00038 0.00035 -0.00098 -0.00097 -0.00100 -0.00117 -0.00115 -0.00118 -0.00107 -0.00106 -0.00108 0.00018 0.00025 0.00029 0.00015 0.00021 0.00026 0.00018 0.00025 0.00029 -0.00010 -0.00014 -0.00009 -0.00004 -0.00008 -0.00003 -0.00011 -0.00015 -0.00010 -0.00010 -0.00013 -0.00009 -0.00018 -0.00022 -0.00018 -0.00021 -0.00025 -0.00021 0.00001 -0.00001 -0.00003 0.00007 0.00004 0.00002 0.00004 0.00001 -0.00001 -0.00006 0.00002 0.00018 0.00012 0.00020 0.00036 -0.00011 -0.00003 0.00013 0.00059 0.00005 0.00035 -0.00019 0.00064 0.00010 -0.00007 0.00006 -0.00010 0.00003 -0.00004 0.00009 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00004 -0.00005 -0.00004 0.00041 0.00039 0.00040 0.00040 0.00038 0.00038 0.00048 0.00046 0.00046 -0.00029 -0.00024 -0.00032 -0.00022 -0.00017 -0.00025 -0.00020 -0.00015 -0.00022 -0.00018 -0.00010 -0.00019 -0.00022 -0.00014 -0.00023 -0.00010 -0.00002 -0.00011 -0.00008 -0.00012 0.00002 -0.00005 -0.00009 0.00004 -0.00008 -0.00011 0.00002 0.00016 0.00018 0.00010 0.00003 0.00005 -0.00002 -0.00013 -0.00006 0.00000 0.00007 0.00001 -0.00008 0.00002 0.00003 -0.00006 0.00004 0.00001 -0.00008 0.00002 0.00357 0.00363 0.00312 0.00410 0.00416 0.00364 -0.00010 -0.00013 -0.00014 -0.00017 -0.00013 -0.00016 0.00015 0.00019 0.00008 0.00012 3.60510 3.56736 2.38759 2.39864 2.96183 2.91470 2.92557 2.10699 2.99451 2.92424 2.93254 2.96488 2.92656 2.09759 3.00203 2.93809 2.10601 2.94621 2.88984 2.09582 2.90368 2.94819 2.94932 2.93813 2.09849 2.09404 2.95563 2.09218 2.08319 2.09177 2.09010 2.08458 2.94505 2.09089 2.09680 2.08494 2.08882 2.08482 2.85948 2.59441 2.09200 2.08760 2.91366 2.08798 2.09503 2.08402 2.08882 2.08901 2.87536 2.88998 2.09700 2.08647 2.79176 2.07495 2.09439 2.08713 2.08105 2.08092 2.07935 2.08171 1.74323 1.97591 1.82251 1.84546 2.08698 1.85479 1.86235 1.71934 1.88180 1.98060 2.02565 1.91917 1.92998 1.88910 1.95013 1.89415 1.95223 1.90066 1.87631 1.95108 1.94129 1.84994 1.98770 1.85470 1.86956 1.80620 2.01622 1.86553 1.97386 1.91174 1.88565 1.84660 1.97492 1.94342 1.91910 1.92165 1.85893 1.94200 1.90586 1.94143 1.90409 1.89779 1.87100 1.81938 1.94177 1.96469 1.92269 1.94466 1.87162 1.97401 1.91520 1.91758 1.90989 1.88684 1.85646 1.94525 1.97680 1.82850 1.85758 1.90453 1.95188 1.95609 1.91766 1.91003 1.91144 1.89754 1.86893 1.95913 1.92538 1.95512 1.86488 1.88121 1.87373 2.01862 2.14806 2.10828 1.87879 1.90260 1.92146 1.94852 1.93438 1.87818 1.99928 1.91968 1.87683 1.92514 1.88448 1.85157 1.97910 1.92223 1.92352 1.88027 1.88042 1.87469 2.12448 2.11400 2.04459 1.93169 1.93480 1.94848 1.88110 1.89979 1.86543 2.16232 2.09977 2.01814 2.13401 2.13026 2.01694 1.89731 1.94787 1.93014 1.86281 1.89779 1.92583 1.92590 1.91835 1.85687 1.92716 1.91519 1.91919 1.89749 -2.29157 -0.15985 1.20501 -0.92447 -3.00167 3.11027 -1.06145 1.08238 0.81226 2.92373 -1.21563 -1.14921 0.96225 3.10608 1.04481 -3.08127 -1.01540 -3.07926 -0.92216 1.14371 -0.97335 1.18375 -3.03357 -0.55729 1.51450 -2.66739 -2.78902 -0.71723 1.38406 1.39205 -2.81934 -0.71805 -0.75586 -2.92284 1.26184 -2.75749 1.35872 -0.73979 1.31897 -0.84801 -2.94651 0.97349 -1.12933 3.09236 2.88086 0.77804 -1.28346 -1.20104 2.97932 0.91782 1.06521 -3.14033 -1.05414 -0.84130 1.23634 -2.96065 -3.10093 -1.02329 1.06290 3.09118 -0.94851 1.07768 0.93534 -3.10434 -1.07816 -1.13596 1.10755 3.13373 -3.05022 1.10363 -0.94378 -0.92920 -3.05854 1.17724 1.15649 -0.97285 -3.02026 -0.95059 -3.05287 1.13707 3.11392 1.01164 -1.08161 1.05999 -1.04229 -3.13554 0.93209 -1.20583 3.04208 -3.12736 1.01791 -1.01736 -1.08201 3.06326 1.02799 2.60210 0.43895 -1.67013 -1.48673 2.63331 0.52423 0.61753 -1.54563 2.62848 1.61574 -1.54257 -0.46091 2.66396 -2.57994 0.54493 1.06905 -1.93587 -3.07583 0.20244 -1.03286 2.24541 1.31460 -0.86524 -2.87408 -0.74593 -2.92576 1.34857 -2.82767 1.27568 -0.73316 -0.84068 1.26769 -2.95019 1.20184 -2.97297 -0.90767 -3.00128 -0.89290 1.17240 -0.95332 1.18755 -3.08065 1.15054 -2.99177 -0.97679 -3.09746 -0.95659 1.05839 -2.07684 0.06662 2.14501 2.12159 -2.01815 0.06025 0.04658 2.19003 -2.01476 0.95665 -1.15977 3.06697 3.08954 0.97312 -1.08333 -1.15701 3.00975 0.95330 -1.07818 1.00928 3.10281 1.93011 -2.26562 -0.17209 0.11468 -3.11310 -2.88345 0.17196 0.97555 -1.11084 3.09466 -3.13068 1.06612 -1.01157 -1.11470 3.08210 1.00442 1.83596 -2.39728 -0.24631 -1.28901 0.76093 2.91189 2.57312 -0.63464 -1.59167 1.48376 0.42552 -2.78224 -3.09406 0.11355 0.13005 -2.94552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000012 0.008144 0.000847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.841162e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 21 22 22 24 24 24 25 25 25 13 25 20 23 5 6 11 26 8 10 15 7 14 27 9 12 28 13 20 29 16 18 19 12 30 31 13 32 33 34 35 36 17 37 38 39 40 41 17 22 42 43 21 44 45 46 47 48 24 23 49 50 23 51 52 53 54 55 56 57 1.9077 1.8877 1.2634 1.2693 1.5673 1.5423 1.5481 1.115 1.5847 1.5475 1.5518 1.5689 1.5487 1.11 1.5886 1.5548 1.1145 1.559 1.5292 1.1091 1.5365 1.5601 1.5607 1.5548 1.1105 1.1081 1.564 1.1071 1.1024 1.1069 1.106 1.1032 1.5584 1.1064 1.1096 1.1033 1.1054 1.1032 1.5132 1.3729 1.107 1.1047 1.5418 1.1049 1.1086 1.1028 1.1054 1.1055 1.5216 1.5293 1.1097 1.1041 1.4773 1.098 1.1083 1.1044 1.1012 1.1012 1.1003 1.1016 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A115 A116 A117 A118 A119 A120 A121 13 5 5 5 6 6 11 4 4 4 8 8 10 4 4 4 7 7 14 6 6 6 9 9 12 5 5 5 13 13 20 7 7 7 16 16 18 5 5 5 12 12 30 4 4 4 13 13 32 7 7 7 10 10 34 1 1 1 8 8 11 6 6 6 17 17 37 5 5 5 39 39 40 9 9 17 14 14 14 16 16 42 9 9 9 21 21 44 9 9 9 46 46 47 2 2 8 18 18 18 23 23 49 16 16 23 3 3 21 20 20 20 52 52 53 1 1 1 55 55 56 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 25 6 11 26 11 26 26 8 10 15 10 15 15 7 14 27 14 27 27 9 12 28 12 28 28 13 20 29 20 29 29 16 18 19 18 19 19 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 8 11 36 11 36 36 17 37 38 37 38 38 39 40 41 40 41 41 17 22 22 16 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 8 24 24 23 49 50 49 50 50 23 51 51 21 22 22 52 53 54 53 54 54 55 56 57 56 57 57 99.881 113.2133 104.4266 105.7392 119.5704 106.2733 106.6993 98.5036 107.8184 113.4799 116.062 109.9582 110.5878 108.2336 111.7335 108.5276 111.8571 108.9022 107.5039 111.7889 111.2252 105.9974 113.8856 106.2701 107.115 103.4835 115.5189 106.8812 113.0857 109.548 108.0474 105.803 113.1573 111.3514 109.953 110.1016 106.5084 111.2775 109.1919 111.236 109.0927 108.734 107.2019 104.2364 111.2574 112.5666 110.1592 111.4232 107.2415 113.1034 109.7302 109.8652 109.4282 108.1113 106.3697 111.4449 113.2677 104.7592 106.4379 109.1207 111.8398 112.0744 109.8739 109.4375 109.5158 108.7209 107.0835 112.2483 110.3168 112.0201 106.8498 107.7855 107.358 115.6571 123.0762 120.7966 107.6437 109.0119 110.0924 111.6413 110.8281 107.6174 114.552 109.9886 107.5337 110.3018 107.9726 106.0887 113.3949 110.1347 110.2093 107.7325 107.7396 107.4121 121.7197 121.1248 117.1489 110.6794 110.8612 111.6371 107.7713 108.8499 106.8844 123.8926 120.3058 115.6322 122.272 122.0539 115.5613 108.6784 111.6124 110.6002 106.7398 108.724 110.3543 110.3511 109.9043 106.4033 110.4166 109.7251 109.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 25 25 25 13 13 13 6 6 6 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 10 10 10 15 15 15 4 4 4 8 8 8 15 15 15 4 4 4 8 8 8 10 10 10 4 4 4 14 14 14 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 12 12 12 28 28 28 6 6 6 9 9 9 28 28 28 5 5 5 20 20 20 29 29 29 5 5 13 13 29 29 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 5 5 5 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 6 6 6 37 37 37 38 38 38 9 9 9 22 22 22 9 9 17 17 9 9 9 44 44 44 45 45 45 2 2 2 8 8 8 18 18 49 49 50 50 16 16 51 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 13 13 13 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 8 11 36 55 56 57 8 10 15 8 10 15 8 10 15 7 14 27 7 14 27 7 14 27 13 32 33 13 32 33 13 32 33 13 20 29 13 20 29 13 20 29 12 30 31 12 30 31 12 30 31 39 40 41 39 40 41 39 40 41 9 12 28 9 12 28 9 12 28 17 37 38 17 37 38 17 37 38 16 18 19 16 18 19 16 18 19 10 34 35 10 34 35 10 34 35 1 11 36 1 11 36 1 11 36 2 24 2 24 2 24 17 22 17 22 17 22 21 44 45 21 44 45 21 44 45 46 47 48 46 47 48 46 47 48 7 34 35 7 34 35 7 34 35 1 8 36 1 8 36 1 8 36 16 42 43 16 42 43 16 42 43 14 42 43 14 42 43 23 51 23 51 23 49 50 23 49 50 23 49 50 52 53 54 52 53 54 3 22 3 22 3 22 3 21 3 108.7468 -131.2635 -9.1196 69.0538 -52.9524 -171.9702 178.2137 -60.8111 62.031 46.5486 167.5238 -69.634 -65.8323 55.1429 177.985 59.8779 -176.5291 -58.1646 -176.4098 -52.8167 65.5477 -55.7591 67.834 -173.8016 -31.9419 86.7572 -152.8398 -159.814 -41.1149 79.2881 79.749 -161.5519 -41.1489 -43.3086 -167.4526 72.3075 -157.9885 77.8675 -42.3724 75.5659 -48.5781 -168.8181 55.7569 -64.7229 177.1637 165.0318 44.552 -73.5614 -68.8393 170.6809 52.5675 61.0881 -179.8723 -60.3406 -48.1364 70.9032 -169.5652 -177.6092 -58.5696 60.962 177.1013 -54.3594 61.73 53.5827 -177.878 -61.7886 -65.0957 63.4437 179.533 -174.7589 63.2414 -54.0691 -53.237 -175.2367 67.4528 66.2678 -55.7319 -173.0424 -54.4589 -174.9092 65.1547 178.425 57.9748 -61.9613 60.7453 -59.7049 -179.641 53.4038 -69.0883 174.3003 -179.1882 58.3198 -58.2917 -61.9965 175.5114 58.8999 149.0926 25.1483 -95.702 -85.1901 150.8657 30.0154 35.3881 -88.5561 150.5936 92.5416 -88.3861 -26.4278 152.6445 -147.856 31.2163 61.256 -110.9204 -176.2266 11.5971 -59.176 128.6476 75.3203 -49.5746 -164.6734 -42.7394 -167.6343 77.2669 -162.0109 73.0942 -42.0047 -48.191 72.611 -169.0562 68.8376 -170.3604 -52.0276 -171.9877 -51.1857 67.1471 -54.6045 68.0557 -176.4901 65.9337 -171.4061 -55.9519 -177.4603 -54.8001 60.6541 -118.9837 3.8224 122.9114 121.5704 -115.6234 3.4656 2.6744 125.4806 -115.4305 54.8165 -66.4432 175.7232 177.0206 55.7609 -62.0727 -66.2875 172.4528 54.6192 -61.7839 57.8175 177.7721 110.5852 -129.8134 -9.8587 6.5778 -178.3642 -165.2096 9.8483 55.8939 -63.6419 177.3098 -179.3764 61.0878 -57.9605 -63.8678 176.5964 57.5481 104.9884 -137.5623 -14.2913 -74.0897 43.3596 166.6305 147.4345 -36.3549 -91.1876 85.023 24.3881 -159.4013 -177.2852 6.4952 7.4467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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 0 328.29919999999976 AuxInfo=1/0/N:24,19,15,25,17,14,21,12,18,10,22,11,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:57SO1O1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s4;s7s10;s1s8s11;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s1;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4480121 0.1056314 0.0970932 -9.92661 -9.92529 -9.92324 -9.92297 -9.91325 -9.91043 -9.90868 -9.90623 -9.90564 -9.90346 -9.90300 -9.90172 -9.90113 -9.90006 -9.89815 -9.89645 -9.89597 -9.89572 -9.89283 -9.89122 -7.66411 -5.68756 -5.68220 -5.67248 -0.98849 -0.96548 -0.81261 -0.79466 -0.74968 -0.73582 -0.72122 -0.70404 -0.69610 -0.68464 -0.66841 -0.65629 -0.63981 -0.62547 -0.60790 -0.58160 -0.57706 -0.56014 -0.53816 -0.52303 -0.51439 -0.50070 -0.48891 -0.47161 -0.45356 -0.44681 -0.44434 -0.43777 -0.42769 -0.42031 -0.41436 -0.40764 -0.40278 -0.39678 -0.39163 -0.38557 -0.38390 -0.37604 -0.37136 -0.37005 -0.36417 -0.36237 -0.35850 -0.35648 -0.35373 -0.35141 -0.34501 -0.34242 -0.33685 -0.32868 -0.32527 -0.32014 -0.31909 -0.31692 -0.30761 -0.30566 -0.30104 -0.29397 -0.28679 -0.28522 -0.28288 -0.27720 -0.26469 -0.25712 -0.25107 -0.22983 -0.20835 -0.18663 -0.17344 -0.07490 -0.06310 0.02087 0.02140 0.04172 0.05250 0.05940 0.06997 0.07535 0.08388 0.08679 0.09006 0.09373 0.09656 0.10217 0.10583 0.10954 0.11395 0.11865 0.12145 0.12506 0.12642 0.13205 0.13422 0.13679 0.14121 0.14146 0.14687 0.14999 0.15337 0.15591 0.15732 0.16379 0.16675 0.16971 0.17490 0.17835 0.18217 0.18623 0.18874 0.19015 0.19437 0.20406 0.20462 0.20780 0.21050 0.21691 0.21762 0.22442 0.22469 0.23551 0.23565 0.24198 0.24715 0.25242 0.25510 0.25867 0.26249 0.26913 0.27104 0.27156 0.27601 0.28685 0.29240 0.29502 0.30681 0.31110 0.31465 0.31957 0.32477 0.33310 0.34119 0.34225 0.35043 0.35332 0.35943 0.36366 0.36657 0.37546 0.37898 0.38219 0.39434 0.40300 0.40880 0.41753 0.41780 0.42686 0.43127 0.43871 0.44575 0.44877 0.45446 0.45964 0.46804 0.47117 0.47481 0.48347 0.48755 0.49445 0.50003 0.50791 0.51370 0.51580 0.52276 0.53253 0.54215 0.55522 0.55592 0.56199 0.56597 0.57667 0.58021 0.58476 0.59903 0.60083 0.60268 0.61721 0.62026 0.62318 0.63300 0.65952 0.66956 0.67745 0.68082 0.70173 0.71322 0.72068 0.75608 0.77273 0.79134 0.80968 0.82183 0.82823 0.83666 0.84930 0.85844 0.87499 0.87649 0.88789 0.90054 0.90785 0.91364 0.93042 0.93842 0.94876 0.95835 0.97471 0.98277 0.99248 1.00183 1.00899 1.01408 1.02772 1.03437 1.05824 1.06470 1.07639 1.08204 1.08961 1.09729 1.11062 1.11669 1.12038 1.12753 1.12875 1.14074 1.14324 1.15895 1.16571 1.18295 1.18731 1.20031 1.20888 1.22620 1.24988 1.25832 1.26210 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0.06943 0.14231 0.06192 0.00456 0.28833 0.09109 -0.27312 -0.12403 0.10427 -0.29381 0.34402 0.33431 0.33093 -0.41403 0.17497 -1.26557 0.02897 -0.08683 0.03853 0.71209 -0.06215 -0.48360 -0.12057 -0.19459 -0.30130 0.50664 -0.24893 0.14180 -0.59763 -0.05737 -0.41528 0.50732 0.28068 -0.12920 0.14973 0.10516 -0.03085 0.39527 -0.02221 -0.17439 0.03394 0.09460 -0.11265 -0.01882 0.04308 0.16607 0.05287 -0.18748 0.02865 0.12928 0.22419 0.11019 0.36305 0.23928 -0.27668 -0.41631 0.19982 0.19122 0.17809 0.21394 0.00408 -0.21989 -0.10834 -0.35567 -0.31710 -0.03410 -0.34703 0.41513 0.06513 0.09072 -0.05512 -0.21788 -0.31191 -0.07466 -0.10517 -0.03712 0.15492 0.29962 -0.13593 -0.10876 -0.16899 -0.01713 0.69024 0.54142 0.28003 -0.27660 -0.26106 -0.14814 0.26514 -0.37496 -0.36528 -0.11501 0.06117 -0.22442 0.06936 0.04478 -0.15755 0.30997 0.25456 0.07667 -0.02963 -0.04494 -0.16783 -0.42403 -0.08665 0.09150 0.05298 -0.13945 0.35990 0.23543 0.13698 -0.68604 0.44886 0.01765 -0.03057 0.08788 -0.06400 -0.21397 -0.23708 0.00874 0.31563 0.01902 0.06285 0.55399 -0.09633 0.11508 -0.12822 -0.37276 0.20940 0.30053 0.63984 -0.12018 0.76371 -0.11933 0.37293 0.13400 0.02005 -0.02343 -0.07224 -0.48221 0.58929 0.11447 -0.56838 -0.53091 -0.13895 0.59511 1.60088 1.08227 -0.32600 -0.40760 0.66305 0.19209 -0.20286 0.08680 0.00578 -0.10668 -0.09725 -0.00872 0.35317 -0.28773 -0.03011 0.11109 -0.05407 -0.06902 -0.43531 0.03244 0.10450 -0.04762 0.18557 0.02927 0.05133 0.00204 -0.00829 0.09720 -0.01421 0.13406 -0.02797 -0.26998 0.07637 0.19082 0.02225 -0.12731 0.06079 -0.01055 0.05321 0.04617 -0.00703 -0.00384 0.01484 -0.01725 -0.14580 0.04170 -0.05957 0.00743 0.00966 0.00288 0.00001 -0.00310 -0.02888 0.00770 0.00735 0.00107 0.00660 0.01489 0.04082 -0.01460 0.01550 -0.00369 -0.00369 0.00046 0.00961 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -2.6852 2.2530 -1.6416 3.8706 -209.4863 -156.3889 -159.4022 -3.1943 -17.1966 5.7821 -34.3938 18.7036 15.6903 -3.1943 -17.1966 5.7821 -170.1458 102.0317 -6.1025 40.1392 30.9063 -43.2417 10.3727 30.2248 -7.9481 -8.4017 -13930.1503 -2551.0715 -1191.1563 -409.4456 -624.6289 -674.0031 68.0775 163.9449 54.2884 -2168.5042 -2206.7662 -616.8640 59.4689 82.0978 -193.3302 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.29919999999976 AuxInfo=1/0/N:24,19,15,25,17,14,21,12,18,10,22,11,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:57SO1O1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s4;s7s10;s1s8s11;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s1;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4156453 0.1031750 0.0956636 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= 301 302 303 303 303 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 117990 LenC2= 20634 LenP2D= 63734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 302 303 303 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1404.00632884790 -1404.09814734907 -0.091818501171 -1404.46190431444 -0.363756965367 -1404.46322441512 -0.001320100678 -1404.57645439712 -0.113229982001 -1404.58003027542 -0.003575878300 -1404.58049595722 -0.000465681802 -1404.58064052977 -0.000144572551 -1404.58065180321 -0.000011273435 -1404.58150095123 -0.000849148026 -1404.58151309971 -0.000012148481 -1404.58151047534 0.000002624374 -1404.58151366630 -0.000003190956 -1404.58151375957 -0.000000093271 -1404.58151376551 -0.000000005939 -1404.58151376640 -0.000000000890 -1404.58151376651 -0.000000000109 -1404.58151376648 0.000000000021 -1404.58151377 18 1.399488873884e+03 -8.369303712146e+03 3.023842718251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05643745e+00 8.86401289e-01 -6.45858363e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012501335 -0.022711225 0.021505485 -0.057508502 -0.021146342 -0.043107986 0.075802649 -0.011302859 0.030665649 -0.002129927 0.003570107 -0.002196539 0.001487008 0.002409482 0.012242258 -0.000420619 -0.003415336 0.005569010 -0.002251358 0.000659066 -0.001003792 0.005816060 -0.000224232 -0.000085873 0.007964020 0.002562873 0.003733223 -0.001974939 0.004905726 0.000125293 0.011203103 -0.003985424 -0.006330725 0.002681731 0.007855808 0.002562236 -0.004615384 0.004773904 -0.012080242 -0.006107199 -0.004361959 -0.003422369 0.003444185 -0.004390520 -0.006228117 -0.016141490 0.002017337 -0.014018637 0.007901308 -0.008627493 -0.007061753 -0.001164272 0.007380412 -0.003258691 -0.004162225 -0.000751386 -0.005664876 0.047577915 0.018260683 0.038020716 -0.000955716 0.008360676 0.009003760 0.020738465 -0.001724397 0.013448302 -0.063543374 0.010403372 -0.022222339 -0.002633430 0.018153812 0.000376645 -0.026898288 0.002403841 -0.004137840 -0.001883810 0.003694589 -0.004521594 0.000161694 -0.004251331 0.006071826 -0.001965512 -0.000366860 -0.003589432 0.000850484 -0.000722636 -0.006288777 0.000320381 -0.002923139 0.001624817 0.005496818 0.000752085 -0.001109300 0.000076216 0.001805542 -0.002199550 -0.002451491 0.000438219 0.001019416 -0.000001612 -0.000160505 0.000967319 -0.003979644 -0.001220734 -0.000345132 0.002686342 -0.000052514 0.008402297 -0.000509977 -0.000009078 -0.001023755 0.000788129 0.001796736 0.001641065 -0.003082877 -0.003433410 -0.002759418 -0.003406577 0.006093999 0.001242673 0.001516911 0.002324319 -0.003066566 -0.003191421 0.000616838 0.000500109 0.000790858 0.002289823 0.002298504 0.002969007 -0.001631838 -0.002185161 -0.000231307 -0.002295495 0.000031289 -0.001423283 -0.001109857 -0.004151185 -0.001070213 0.006026609 0.001062311 0.005524144 -0.000297561 -0.001132958 -0.001561025 -0.002097667 -0.000984599 0.001402195 -0.002866086 -0.001759311 0.000750762 -0.005067462 -0.002647788 0.000427673 -0.002732953 0.005647946 -0.001075311 -0.001062276 0.001833210 -0.002826048 -0.000896406 -0.002071308 -0.002149262 -0.003218886 -0.003237722 0.001583717 0.000567567 0.000581883 -0.001147016 -0.001065557 0.003716096 0.075802649 0.012453074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1404.60744945662 -1404.60746430912 -0.000014852502 -1404.60746430602 0.000000003108 -1404.60746442028 -0.000000114268 -1404.60746445434 -0.000000034055 -1404.60746446013 -0.000000005791 -1404.60746446029 -0.000000000163 -1404.60746446031 -0.000000000015 -1404.60746446028 0.000000000025 -1404.60746446 9 1.398235676002e+03 -8.290990747295e+03 2.985476282724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 939524096 MDV= 939311163 LenX= 939311163 LenY= 939207038 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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-9.912053 -9.910939 -9.910121 -9.909147 -9.907417 -9.907278 -9.905362 -9.905051 -9.904636 -9.903292 -9.901571 -9.900427 -9.897726 -9.890806 -7.669267 -5.692747 -5.688114 -5.677960 -0.956206 -0.931387 -0.806544 -0.788802 -0.742034 -0.731684 -0.711500 -0.699743 -0.692141 -0.682641 -0.665146 -0.652543 -0.636706 -0.621740 -0.607089 -0.583452 -0.575492 -0.559770 -0.537744 -0.524895 -0.515825 -0.501098 -0.487819 -0.469702 -0.452311 -0.439986 -0.438356 -0.431444 -0.420688 -0.416872 -0.413224 -0.404281 -0.401637 -0.395341 -0.388071 -0.382519 -0.381133 -0.375305 -0.371899 -0.369470 -0.363437 -0.358329 -0.355092 -0.354045 -0.350808 -0.347216 -0.342615 -0.339863 -0.334163 -0.324782 -0.322862 -0.321769 -0.316467 -0.313101 -0.308592 -0.303487 -0.300661 -0.295144 -0.287099 -0.286029 -0.283147 -0.276181 -0.268273 -0.258259 -0.254794 -0.226900 -0.205942 -0.186877 -0.181604 -0.085651 -0.073829 0.003799 0.014717 0.018641 0.055562 0.058662 0.066558 0.070862 0.079146 0.085630 0.088399 0.092959 0.097111 0.099933 0.105198 0.109170 0.111605 0.117362 0.119611 0.121711 0.125026 0.127317 0.129506 0.133059 0.138921 0.141193 0.144030 0.145640 0.149326 0.151768 0.155198 0.158192 0.160768 0.166673 0.169643 0.172137 0.178135 0.183095 0.184985 0.186298 0.191676 0.195512 0.195918 0.205007 0.206704 0.211043 0.211843 0.215392 0.220648 0.224708 0.227471 0.234103 0.238832 0.240932 0.248845 0.251030 0.258130 0.261085 0.267508 0.270580 0.272614 0.278264 0.281377 0.290855 0.295914 0.298478 0.305935 0.308400 0.313581 0.320132 0.327669 0.336098 0.339275 0.346044 0.349066 0.354584 0.359965 0.363610 0.366796 0.371634 0.374553 0.384115 0.398775 0.400973 0.404793 0.413068 0.418231 0.425386 0.436931 0.440226 0.447971 0.449872 0.457615 0.460157 0.467873 0.470631 0.475928 0.476354 0.484579 0.493113 0.497125 0.503397 0.513705 0.525902 0.533169 0.537069 0.541981 0.552802 0.557029 0.561166 0.563698 0.570871 0.580562 0.594209 0.597688 0.605847 0.616850 0.624133 0.628550 0.646070 0.661806 0.668570 0.677288 0.699977 0.730698 0.741745 0.753664 0.782975 0.786963 0.800358 0.812000 0.820669 0.826956 0.840508 0.851185 0.857724 0.874740 0.874820 0.885359 0.900434 0.915446 0.925529 0.935095 0.948494 0.959461 0.967637 0.975570 0.982991 0.992529 1.003257 1.009521 1.012325 1.026187 1.043910 1.054666 1.068655 1.072268 1.080742 1.091562 1.095626 1.102562 1.104969 1.116917 1.123161 1.126752 1.136106 1.140456 1.148021 1.159986 1.167076 1.178940 1.186405 1.205767 1.212367 1.231498 1.242599 1.252589 1.266823 1.285818 1.297761 1.312836 1.320374 1.340341 1.362615 1.366923 1.389252 1.437749 1.466221 1.496097 1.561533 1.611712 1.667242 1.700829 1.730435 5.156306 5.180141 5.248543 7.440003 22.373667 22.439452 22.513243 22.545797 22.555290 22.590551 22.595686 22.600494 22.613719 22.621203 22.632318 22.642925 22.662795 22.667542 22.676209 22.689072 22.702197 22.721959 22.741380 22.752474 22.762260 22.769183 41.554496 41.567223 191.680482 121.096322 29.116797 29.117278 15.956192 15.956637 15.954899 15.958162 15.958194 15.958785 15.958005 15.955124 15.956771 15.956788 15.955919 15.956222 15.956802 15.957061 15.956670 15.954194 15.956706 15.952982 15.955438 15.956525 15.955704 15.955410 18.393142 17.453315 17.460524 17.473720 2.628688 2.622264 1.290676 1.359833 1.447918 1.360473 1.561320 1.503663 1.568788 1.478218 1.488459 1.465650 1.445096 1.360950 1.501418 1.477947 1.538735 1.405353 1.472468 1.573340 1.449944 1.324355 1.311758 1.365301 1.165608 1.054621 1.198205 1.145847 1.189087 1.100243 1.039153 1.205101 1.096064 1.170848 1.328103 1.235681 1.124578 1.143591 1.049978 1.114120 1.221971 1.217075 1.379532 1.200909 1.440028 1.574987 1.225319 1.318216 1.209095 1.429200 1.379636 1.365665 1.328037 1.519235 1.411305 1.461476 1.370843 1.353176 1.477811 1.377318 1.399211 1.293594 1.522342 1.636198 1.486846 1.503561 2.293953 2.325948 1.881621 1.835236 2.022686 1.753200 1.668456 2.025413 1.071597 1.132570 1.154673 1.231797 1.220949 1.083508 1.107157 1.130090 1.199695 1.119659 1.122901 1.167473 1.169412 1.214333 1.220119 1.203427 1.139746 1.229031 1.246022 1.139107 1.253117 1.196139 1.235503 1.236802 1.274513 1.266782 1.233192 1.184182 1.207853 1.207198 1.272881 1.244284 1.238585 1.276351 1.271498 1.258491 1.281104 1.394854 1.356345 1.454219 1.449750 1.415382 1.433893 1.394992 1.546519 1.451663 1.566358 1.290852 1.751976 1.410157 1.497778 1.674519 1.527954 1.426591 1.488427 1.503499 1.566404 1.608578 1.608395 1.527013 1.433136 1.575565 1.720625 1.674748 1.893012 1.691844 1.751450 1.800534 1.924023 1.961803 1.700446 1.772543 1.883524 2.095329 2.139713 2.040046 2.265353 2.059244 2.344849 2.137428 2.466141 2.077363 1.964994 2.147382 2.185617 1.979378 2.285779 2.199088 2.354846 1.934501 2.071260 2.094947 2.481741 2.243984 2.145382 2.253548 2.125817 2.192435 2.421028 2.314950 2.081404 2.424451 2.324980 1.983247 1.988057 2.451410 2.153886 2.137751 2.334028 2.011773 2.174876 2.058544 2.281017 2.090825 2.154786 2.121604 2.416914 2.133409 2.205824 2.266351 2.149286 2.227050 2.254215 2.571579 2.425612 2.371520 2.551608 2.404627 2.504734 2.316170 2.581054 2.822357 2.752318 2.611473 2.600185 2.720992 2.838345 2.994950 2.896985 2.969483 2.829521 2.897101 3.059466 2.867679 2.853664 3.024781 2.931604 2.993043 2.953141 2.799611 2.971759 2.875014 2.689646 2.829846 2.835807 2.835468 2.773941 2.711033 2.799554 2.752116 2.873422 2.743153 2.802385 2.730437 2.770866 2.725296 2.827570 2.756692 2.741965 2.794497 2.778960 2.713514 2.761417 2.830720 2.781569 2.792440 2.717768 2.842523 2.962755 2.918749 2.957512 2.968049 2.901281 3.115910 3.236267 3.234345 3.338071 3.376246 5.144154 5.135720 13.883717 13.846633 13.880095 29.726587 57.417394 57.417959 57.413584 57.407752 57.392673 57.409041 57.411011 57.406638 57.402047 57.388011 57.396647 57.406173 57.400936 57.380246 57.396410 57.397348 57.375900 57.394775 57.391701 57.398478 57.401680 57.397361 105.842660 105.843139 495.205861 1.398235676002D+03 PT14174.900S 2018-01-26T16:30:53.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74100 1.22742 0.97688 1.00877 1.06522 0.85106 1.79064 1.80518 1.80178 0.21189 0.21040 0.21107 0.60488 0.78017 0.73505 0.32810 0.76749 0.68700 1.13244 0.85920 0.97183 0.85021 1.12113 1.28135 1.00523 0.26683 0.39834 0.30154 1.13244 0.85922 0.97411 0.83696 1.07850 1.24490 1.08212 0.22124 0.40702 0.34767 1.17433 0.81388 0.71602 0.62163 0.87378 0.84998 0.89345 0.04256 0.03727 0.12155 1.17437 0.81383 0.72101 0.51630 0.84016 0.87362 0.85999 -0.03454 -0.00911 -0.15966 1.17429 0.81389 0.71638 0.61092 0.87138 0.86668 0.89074 0.06023 0.04035 0.07170 1.17434 0.81393 0.71815 0.59986 0.85129 0.87031 0.88771 -0.00626 0.08310 0.15154 1.17432 0.81383 0.71958 0.61578 0.87217 0.86043 0.90435 0.04058 -0.02936 0.23552 1.17431 0.81375 0.71734 0.59169 0.86947 0.85995 0.86483 0.01118 -0.11307 -0.06882 1.17427 0.81403 0.71921 0.66660 0.87273 0.89812 0.89619 0.11287 0.18165 0.20250 1.17425 0.81411 0.71727 0.65493 0.84595 0.91231 0.91712 0.04537 0.20928 0.26710 1.17424 0.81407 0.71676 0.66869 0.87086 0.88587 0.91601 0.10836 0.16046 0.21161 1.17433 0.81398 0.70344 0.80342 0.90435 0.83854 0.87398 0.17955 0.12272 0.20798 1.17427 0.81413 0.72155 0.65373 0.86284 0.89032 0.91588 0.07090 0.15667 0.24441 1.17417 0.81418 0.71954 0.74341 0.93113 0.92203 0.88472 0.24378 0.25521 0.16462 1.17447 0.81372 0.75982 0.38020 0.86368 0.89041 0.79866 -0.07159 -0.21356 0.04446 1.17421 0.81410 0.71699 0.71723 0.88678 0.89979 0.90798 0.17224 0.16612 0.19741 1.17426 0.81412 0.71778 0.68127 0.90387 0.88787 0.87894 0.17986 0.17643 0.11382 1.17420 0.81418 0.72225 0.73182 0.92999 0.92303 0.87420 0.27105 0.24294 0.15986 1.17459 0.81371 0.79504 0.33885 0.85375 0.90140 0.72219 0.08556 0.04126 0.10517 1.17422 0.81412 0.72289 0.65510 0.91096 0.89552 0.88967 0.19933 0.17143 0.13904 1.17433 0.81390 0.74536 0.60707 0.88925 0.91119 0.84718 0.15395 0.24055 0.22607 1.17456 0.81383 0.79425 0.32092 0.85452 0.86373 0.78068 0.04683 0.06335 0.12620 1.17416 0.81419 0.72581 0.71829 0.94338 0.88967 0.92424 0.22467 0.16644 0.23055 1.17417 0.81435 0.72021 0.82820 0.82201 0.96736 0.95063 0.12353 0.25300 0.23343 0.51271 0.24562 0.51587 0.26159 0.51344 0.24476 0.50383 0.20825 0.51528 0.26451 0.51875 0.28676 0.51637 0.24010 0.51321 0.23625 0.51704 0.25366 0.51619 0.28063 0.50447 0.16996 0.51657 0.25220 0.51389 0.25738 0.51545 0.23550 0.51604 0.25186 0.51772 0.24973 0.51267 0.25995 0.51306 0.25618 0.51608 0.26829 0.51333 0.25874 0.51776 0.26003 0.51577 0.25222 0.51364 0.24641 0.50978 0.25831 0.50826 0.25059 0.51460 0.22138 0.50480 0.24591 0.51152 0.24483 0.50667 0.23887 0.51197 0.22520 0.50440 0.19718 0.50923 0.24445 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 S O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.195988 -0.188108 -0.184177 -0.144452 0.404046 -0.116557 -0.143965 -0.207187 0.279366 -0.538187 -0.557689 -0.526944 -0.622271 -0.504713 -0.852803 0.559726 -0.652839 -0.528221 -0.843506 0.168485 -0.572274 -0.608858 0.161125 -0.811389 -0.886903 0.241671 0.222542 0.241801 0.287922 0.220216 0.194490 0.243523 0.250536 0.229308 0.203178 0.325575 0.231227 0.228732 0.249045 0.232099 0.232548 0.227379 0.230762 0.215626 0.227934 0.222206 0.232005 0.239955 0.231909 0.241141 0.264019 0.249289 0.243646 0.254459 0.262829 0.298421 0.246318 0.00000 -9.93280 -9.93247 -9.93152 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11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74104 1.22736 0.97773 1.00854 1.06879 0.87267 1.79109 1.80477 1.79921 0.21223 0.21065 0.21171 0.60353 0.77192 0.69822 0.40316 0.78593 0.66405 1.13254 0.85914 0.97450 0.87558 1.11093 1.20539 1.05025 0.31011 0.41205 0.29517 1.13255 0.85914 0.97690 0.86597 1.01880 1.27585 1.06599 0.27399 0.42979 0.33372 1.17434 0.81389 0.71677 0.61491 0.86948 0.84800 0.89602 0.03461 0.03992 0.10052 1.17441 0.81384 0.72047 0.53675 0.83094 0.86964 0.85269 -0.03164 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0.26100 0.50875 0.24840 0.51098 0.23482 0.50111 0.24695 0.50806 0.24148 0.50569 0.24089 0.50871 0.23359 0.50636 0.20991 0.50665 0.24841 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 S O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.147415 -0.225644 -0.232705 -0.108446 0.390501 -0.154294 -0.114306 -0.181456 0.253028 -0.537666 -0.525933 -0.526355 -0.580086 -0.486809 -0.821140 0.511478 -0.633117 -0.509586 -0.816028 0.176836 -0.553564 -0.560386 0.175870 -0.803960 -0.846441 0.222976 0.223133 0.218574 0.264056 0.206780 0.207379 0.239793 0.244269 0.226684 0.207906 0.312707 0.230773 0.224254 0.243389 0.230089 0.222939 0.225107 0.228730 0.211600 0.219262 0.222988 0.226416 0.233148 0.230602 0.242849 0.254206 0.251940 0.250455 0.253426 0.257698 0.283727 0.244940 0.00000 -1.03860456e+00 6.98075599e-01 -9.54045708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6399 1.7743 -2.4249 3.9997 -206.2722 -154.3630 -163.3855 3.2504 -21.7821 8.1864 -31.5987 20.3106 11.2881 3.2504 -21.7821 8.1864 -147.7820 83.1612 -31.7108 35.2546 17.8318 -79.2149 -3.9627 30.6276 -11.7080 -12.5628 -13701.3539 -2553.9101 -1381.5826 -182.7168 -714.7017 -614.1791 72.5101 142.3970 65.0457 -2171.0524 -2411.9770 -653.7503 127.6758 88.8278 -189.6511 0 -1404.6074645 6.316E-9 2.255E-5 -23.4928378,15.1004213,8.3924164,2.4165851,-16.1944711,6.0863767 C01 [X(C22H32O2S1)] -1.0386046 0.6980756 -0.9540457 @ 0.000064706 -0.000062697 0.000057566 -0.000007615 -0.000001719 0.000010765 -0.000021440 0.000021837 -0.000029136 0.000029762 -0.000029949 0.000002110 -0.000025172 0.000004479 0.000034522 0.000004702 0.000001929 -0.000019385 0.000019960 0.000028299 0.000004051 0.000001633 0.000028826 0.000030872 -0.000022255 0.000008930 0.000024605 -0.000014843 -0.000018255 0.000016603 0.000001293 -0.000014832 0.000041797 -0.000000160 -0.000018079 -0.000002279 -0.000054343 -0.000008931 -0.000008851 -0.000003417 0.000009749 0.000005969 0.000012470 0.000018339 -0.000020964 0.000005947 -0.000010379 -0.000025477 0.000014690 0.000023769 0.000009357 -0.000030548 0.000010300 -0.000018831 0.000001578 0.000007448 -0.000010782 0.000046491 0.000052133 -0.000074151 0.000000015 0.000005027 0.000026300 -0.000013037 -0.000016078 -0.000019185 0.000066603 -0.000009941 0.000026138 -0.000043386 -0.000111744 0.000038551 -0.000077602 0.000016016 -0.000043040 0.000011190 0.000010454 -0.000011750 0.000010289 0.000005466 0.000013018 0.000005996 -0.000001133 -0.000014171 -0.000014626 -0.000021678 -0.000017315 0.000002749 0.000004560 -0.000000484 -0.000024337 0.000004039 0.000009992 0.000014369 0.000000867 -0.000022676 -0.000008089 -0.000006489 -0.000014430 -0.000005766 0.000008440 -0.000017172 -0.000008960 0.000010200 -0.000005418 0.000024903 -0.000017563 0.000019963 -0.000005048 -0.000006918 -0.000003240 0.000003574 0.000000191 -0.000009359 -0.000005757 0.000004519 -0.000004101 -0.000001170 -0.000007160 0.000007377 -0.000002546 0.000001800 -0.000000982 0.000003233 -0.000006207 -0.000003611 0.000004261 -0.000003850 -0.000017662 -0.000002678 0.000008204 0.000002204 0.000000924 0.000015553 -0.000005290 -0.000018013 0.000000812 -0.000005619 -0.000005989 0.000006347 -0.000003169 -0.000002691 0.000006351 -0.000001654 -0.000009929 0.000020888 -0.000006749 -0.000003653 0.000004790 0.000004860 0.000009476 0.000007812 0.000000768 0.000024076 0.000022566 0.000025820 0.000021365 0.000028780 0.000000933 -0.000009006 -0.000000991 -0.000002722 0.000025581 -0.000001315 0.000006212 -0.000011108 -0.000018959 -0.000006025 0.000021350 -0.000014857 0.000025325 328.29919999999976 AuxInfo=1/0/N:24,19,15,25,17,14,21,12,18,10,22,11,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:57SO1O1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s4;s7s10;s1s8s11;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s1;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248929 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.29919999999976 0 1 AuxInfo=1/0/N:24,19,15,25,17,14,21,12,18,10,22,11,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:57SO1O1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s4;s7s10;s1s8s11;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s1;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18853.inp" -scrdir="/scratch/" chk=000248929-Freq.chk nprocshared=4 mem=7GB #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 000248929 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 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000912 0.000154 0.073777 0.022906 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.379360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2502.6713393796 322 740 322 98 98 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 57 57 57 1.00e+00 60 F C22H32O2S 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 0 328.29919999999976 AuxInfo=1/0/N:24,19,15,25,17,14,21,12,18,10,22,11,20,16,23,6,7,4,13,8,9,5,2,3,1/CRV:11.3,13.3,14.3,15.3,23.1,24.1/rA:57SO1O1CCCCCCCCCCCCC3CCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s7;s5;s4;s7s10;s1s8s11;s6;s5;s9;s14s16;s9;s9;s2s8;s18;s16;s3s21s22;s20;s1;s4;s6;s7;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4156453 0.1031750 0.0956636 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= 23871 NPrTT= 117990 LenC2= 20634 LenP2D= 63734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.51D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 301 302 302 302 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1404.04129182338 -1404.06685427594 -0.025562452558 -1404.41579032762 -0.348936051679 -1401.25153731003 3.164253017592 -1404.16284252562 -2.911305215592 -1404.53307708091 -0.370234555292 -1404.59055617979 -0.057479098882 -1404.60637923531 -0.015823055515 -1404.60729857041 -0.000919335104 -1404.60731417586 -0.000015605445 -1404.60737443097 -0.000060255109 -1404.60738135240 -0.000006921437 -1404.60737599459 0.000005357819 -1404.60738459221 -0.000008597629 -1404.60738493906 -0.000000346849 -1404.60738494812 -0.000000009061 -1404.60738494877 -0.000000000646 -1404.60738494900 -0.000000000229 -1404.60738494893 0.000000000068 -1404.60738495 19 1.398236119980e+03 -8.290991377311e+03 2.985476533002e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 939524096 MDV= 939310623 LenX= 939310623 LenY= 939206498 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523200 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 4.01D+02 1.14D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.22D+02 2.17D+00. 171 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 2.32D-01 4.17D-02. 171 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.23D-04 7.16D-04. 83 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 7.89D-09 4.46D-06. 3 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 6.72D-13 8.41D-08. 1 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 9.22D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 771 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.914 -0.604 227.046 19.772 -1.851 212.295 491.209 7.535 375.029 83.187 12.872 433.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13876.300S 2018-01-26T17:29:02.000+01:00 -88.06852 -18.76167 -18.73962 -9.99548 -9.97576 -9.93282 -9.93250 -9.93150 -9.92881 -9.91724 -9.91720 -9.91202 -9.91093 -9.91013 -9.90912 -9.90742 -9.90726 -9.90536 -9.90505 -9.90465 -9.90331 -9.90157 -9.90042 -9.89775 -9.89081 -7.66925 -5.69273 -5.68809 -5.67794 -0.95620 -0.93139 -0.80654 -0.78881 -0.74202 -0.73169 -0.71150 -0.69974 -0.69214 -0.68264 -0.66515 -0.65254 -0.63671 -0.62174 -0.60710 -0.58345 -0.57549 -0.55977 -0.53775 -0.52489 -0.51582 -0.50110 -0.48782 -0.46969 -0.45232 -0.43998 -0.43835 -0.43145 -0.42070 -0.41688 -0.41322 -0.40428 -0.40164 -0.39533 -0.38807 -0.38251 -0.38113 -0.37531 -0.37189 -0.36947 -0.36344 -0.35833 -0.35510 -0.35405 -0.35081 -0.34722 -0.34261 -0.33987 -0.33417 -0.32478 -0.32287 -0.32177 -0.31647 -0.31310 -0.30859 -0.30349 -0.30066 -0.29515 -0.28710 -0.28603 -0.28315 -0.27618 -0.26828 -0.25825 -0.25480 -0.22691 -0.20593 -0.18688 -0.18159 -0.08565 -0.07381 0.00382 0.01472 0.01865 0.05556 0.05868 0.06655 0.07087 0.07916 0.08562 0.08839 0.09298 0.09713 0.09994 0.10520 0.10917 0.11160 0.11737 0.11961 0.12171 0.12502 0.12731 0.12951 0.13306 0.13891 0.14119 0.14404 0.14565 0.14933 0.15176 0.15520 0.15819 0.16077 0.16669 0.16964 0.17213 0.17814 0.18309 0.18498 0.18630 0.19167 0.19551 0.19592 0.20502 0.20671 0.21106 0.21185 0.21540 0.22064 0.22471 0.22746 0.23412 0.23884 0.24093 0.24884 0.25103 0.25813 0.26109 0.26753 0.27058 0.27262 0.27827 0.28137 0.29086 0.29591 0.29847 0.30593 0.30840 0.31358 0.32012 0.32767 0.33610 0.33926 0.34604 0.34908 0.35457 0.35997 0.36361 0.36680 0.37163 0.37455 0.38412 0.39879 0.40098 0.40480 0.41307 0.41821 0.42539 0.43693 0.44022 0.44799 0.44987 0.45761 0.46015 0.46789 0.47064 0.47593 0.47637 0.48457 0.49313 0.49709 0.50341 0.51372 0.52590 0.53319 0.53711 0.54200 0.55281 0.55708 0.56126 0.56372 0.57091 0.58061 0.59421 0.59769 0.60586 0.61685 0.62415 0.62857 0.64610 0.66181 0.66855 0.67727 0.69997 0.73071 0.74181 0.75365 0.78299 0.78693 0.80035 0.81200 0.82067 0.82693 0.84048 0.85119 0.85773 0.87474 0.87483 0.88537 0.90046 0.91545 0.92553 0.93512 0.94851 0.95945 0.96764 0.97558 0.98298 0.99247 1.00326 1.00954 1.01233 1.02620 1.04391 1.05467 1.06865 1.07227 1.08075 1.09155 1.09564 1.10257 1.10497 1.11693 1.12316 1.12676 1.13612 1.14046 1.14802 1.15997 1.16708 1.17893 1.18642 1.20578 1.21236 1.23148 1.24259 1.25259 1.26681 1.28582 1.29775 1.31284 1.32040 1.34031 1.36264 1.36692 1.38924 1.43775 1.46621 1.49607 1.56154 1.61167 1.66722 1.70082 1.73044 5.15633 5.18019 5.24860 7.44003 22.37366 22.43946 22.51325 22.54579 22.55530 22.59056 22.59569 22.60049 22.61372 22.62120 22.63231 22.64292 22.66281 22.66754 22.67621 22.68907 22.70220 22.72197 22.74138 22.75247 22.76225 22.76919 41.55451 41.56722 191.68051 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 S O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.147409 -0.225682 -0.232687 -0.108772 0.390593 -0.152847 -0.114883 -0.180667 0.252999 -0.537733 -0.526095 -0.526409 -0.579901 -0.486796 -0.821412 0.511098 -0.633295 -0.509598 -0.816133 0.176803 -0.553394 -0.560194 0.175887 -0.804019 -0.846464 0.222985 0.222632 0.218472 0.263802 0.206764 0.207435 0.239818 0.244279 0.226770 0.207908 0.312641 0.230742 0.224192 0.243404 0.230108 0.222908 0.225164 0.228810 0.211646 0.219290 0.223015 0.226520 0.233150 0.230576 0.242822 0.254167 0.251936 0.250449 0.253441 0.257699 0.283706 0.244939 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 S O O C C C C C C C C C C C C C C C C C C C C C C 0.147409 -0.225682 -0.232687 0.114214 0.390593 0.069786 0.103589 0.083135 0.252999 -0.123535 -0.041998 -0.091732 -0.267259 -0.031862 -0.124992 0.511098 -0.179321 -0.078663 -0.133448 0.176803 -0.079996 -0.306027 0.175887 -0.048193 -0.060120 0.00000 9.14100279e-01 8.43148959e-01 9.63939955e-01 3.21914081e+02 -6.03672232e-01 2.27045697e+02 1.97716643e+01 -1.85147089e+00 2.12294531e+02 -10.1269 -6.9073 -0.0006 0.0006 0.0007 4.9263 10.3205 25.6566 33.4501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5359 25.6322 33.1648 50.0370 58.2708 65.0232 96.2087 105.7083 109.9825 127.8369 140.7440 146.8543 157.1284 179.5655 190.8250 204.9551 217.4387 226.5763 237.8132 256.4833 264.7915 270.4695 283.9515 300.5469 309.7749 349.1093 360.4976 369.6269 381.3818 397.7230 411.4463 436.8460 451.0953 460.9384 488.8424 496.3923 514.2943 527.3148 529.7781 577.4777 578.7011 613.6504 631.8944 644.5927 656.6329 678.6333 697.9480 726.6982 757.6064 777.2147 803.9686 826.7394 835.1061 858.4823 888.1634 897.5101 914.0622 917.1566 924.5716 929.6890 939.4217 949.1825 966.1019 967.1927 973.1531 985.2463 989.6662 998.2993 1004.1814 1009.6477 1027.4043 1038.4089 1049.4147 1055.0584 1068.8063 1075.2899 1103.0478 1105.7654 1108.1481 1115.3974 1122.6159 1141.6358 1155.1546 1163.4815 1173.5638 1179.3220 1185.5761 1187.3523 1210.5876 1212.3688 1227.7981 1234.1402 1234.8639 1251.4631 1263.8601 1267.5789 1276.6019 1279.7311 1286.5100 1304.5227 1314.4432 1319.3949 1325.0231 1326.6359 1331.3656 1333.7791 1342.0982 1343.1915 1344.7327 1348.2586 1352.5325 1365.5765 1367.5876 1391.6133 1398.9133 1442.7427 1447.4224 1448.1842 1449.4196 1456.9875 1463.5938 1466.0340 1466.1615 1467.0085 1471.8146 1475.0806 1480.6990 1482.0203 1487.2085 1492.8535 1586.4193 1616.7720 1625.5311 2916.9394 2927.3318 2955.9851 2965.5900 2974.7650 2976.5245 2977.9776 2981.5616 2982.9506 2985.9941 2989.6693 2990.2426 2992.5757 2993.9429 3006.8767 3018.6467 3037.3558 3043.6562 3049.2524 3050.6739 3056.2203 3064.3718 3065.7757 3070.5663 3070.8143 3075.9715 3085.1388 3090.2734 3119.1209 3120.0588 3124.6490 3134.1532 3.2236 5.2891 5.7219 4.4897 3.4395 5.1117 2.9185 1.3973 2.0939 2.2694 1.4963 1.7227 3.3027 2.6676 2.6929 1.5086 1.7595 2.2839 3.7631 2.9014 2.6000 3.0404 3.0152 2.4851 2.8486 2.6096 3.2746 2.6032 3.2588 2.9352 3.1775 3.2832 3.4028 3.2083 3.5257 2.8732 3.1357 2.7269 2.7844 3.8940 2.4812 4.0479 2.6425 3.6434 6.4648 3.4548 3.3383 2.6822 2.8955 2.5096 2.0690 2.1386 2.6061 2.2643 1.4597 2.1196 2.0059 2.0968 1.9875 2.2564 1.8056 2.0918 1.1845 2.1103 1.5704 1.6035 1.8482 1.8650 1.9853 1.8846 2.3583 1.8487 2.1199 2.8498 2.8522 2.8338 1.8693 1.7793 2.2546 1.5737 2.0348 1.7464 2.4728 1.4676 1.4486 1.8551 2.0872 1.5104 1.7021 1.8199 1.5968 1.6291 1.4619 1.5400 1.3782 1.2662 2.0113 1.4524 1.3701 1.2883 1.3629 1.4483 1.4469 1.5409 1.3051 1.4304 1.6852 1.3159 1.2808 1.7692 1.4516 1.2555 1.4638 1.2071 1.2067 1.0747 1.0543 1.0811 1.0637 1.0703 1.0817 1.0696 1.0829 1.0764 1.0773 1.0840 1.0702 1.0597 1.0689 1.0621 9.9591 7.3391 7.7341 1.0815 1.0806 1.0604 1.0701 1.0718 1.0674 1.0438 1.0410 1.0761 1.0606 1.0464 1.0596 1.0636 1.0569 1.0285 1.0971 1.0989 1.0999 1.0861 1.0977 1.1021 1.0938 1.0953 1.0985 1.0989 1.0975 1.0988 1.0985 1.0912 1.1011 1.1049 1.1043 0.0001 0.0020 0.0037 0.0066 0.0069 0.0127 0.0159 0.0092 0.0149 0.0219 0.0175 0.0219 0.0480 0.0507 0.0578 0.0373 0.0490 0.0691 0.1254 0.1125 0.1074 0.1310 0.1432 0.1323 0.1611 0.1874 0.2507 0.2095 0.2793 0.2736 0.3169 0.3692 0.4080 0.4016 0.4964 0.4171 0.4887 0.4467 0.4604 0.7651 0.4896 0.8981 0.6217 0.8919 1.6423 0.9374 0.9581 0.8345 0.9792 0.8932 0.7879 0.8612 1.0708 0.9832 0.6784 1.0060 0.9874 1.0392 1.0010 1.1491 0.9388 1.1104 0.6514 1.1631 0.8762 0.9171 1.0666 1.0951 1.1795 1.1319 1.4667 1.1745 1.3755 1.8690 1.9197 1.9305 1.3401 1.2818 1.6312 1.1535 1.5109 1.3411 1.9441 1.1705 1.1755 1.5201 1.7285 1.2546 1.4697 1.5760 1.4183 1.4619 1.3134 1.4210 1.2971 1.1987 1.9313 1.4014 1.3361 1.2917 1.3873 1.4854 1.4967 1.5978 1.3629 1.4993 1.7884 1.3987 1.3646 1.8949 1.5646 1.3794 1.6130 1.3773 1.3914 1.3180 1.3014 1.3359 1.3166 1.3386 1.3652 1.3544 1.3715 1.3649 1.3749 1.3896 1.3825 1.3713 1.3930 1.3946 14.7674 11.3029 12.0407 5.4217 5.4558 5.4592 5.5450 5.5882 5.5716 5.4537 5.4523 5.6417 5.5717 5.5106 5.5824 5.6121 5.5820 5.4786 5.8899 5.9733 6.0031 5.9498 6.0190 6.0653 6.0517 6.0652 6.1020 6.1052 6.1180 6.1617 6.1805 6.2547 6.3153 6.3562 6.3912 1.4013 0.7613 3.2914 7.4214 0.4779 1.5089 1.6122 1.0464 0.3009 0.8434 1.1331 0.2384 0.6821 0.0959 1.1999 0.5172 0.7685 1.8275 3.1594 0.0998 1.3958 1.7568 0.7245 0.5035 1.8343 1.1460 1.2283 0.2475 3.8904 2.9754 0.6530 1.2646 3.2351 0.3666 1.1816 2.8482 0.4584 4.6590 0.3577 9.7187 1.3210 4.1915 1.5457 0.1372 1.4362 3.2343 8.8142 5.2776 4.6223 4.8264 0.4014 2.0906 1.5916 5.9514 21.8578 7.0006 2.1711 6.3739 1.7175 3.0681 3.5679 7.6235 8.7568 3.2767 4.0703 17.0850 5.8793 0.7606 1.4553 2.5891 2.3805 4.2137 6.2907 1.1571 2.4647 3.4747 1.8936 8.0012 1.3554 2.1136 3.5169 15.8503 3.2784 13.3946 36.8788 18.7569 4.0812 1.4070 19.7381 31.2796 13.4511 16.7553 39.7264 15.5802 17.1049 7.6728 31.6311 2.8066 1.8533 0.6573 6.1927 1.8273 11.6890 8.9827 2.5337 19.3286 5.6532 0.7754 1.6968 1.6698 5.6736 64.0524 19.5320 15.1197 34.5309 16.3332 13.0090 15.1909 9.8801 3.8699 10.9817 12.9200 16.6150 13.5913 1.9362 18.5399 8.3375 2.2330 11.4275 6.2219 176.9177 113.7144 197.0664 5.5652 14.0583 36.5907 12.8153 22.0190 10.1019 0.9239 7.4332 20.6761 28.0692 4.9762 38.0450 17.3953 57.6675 36.0099 46.5309 39.1953 37.3536 2.9341 43.6041 36.8219 7.7584 23.3349 8.9653 40.4379 27.1212 37.9310 30.5676 9.6953 14.4799 16.1662 8.7161 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.08 -0.07 0.03 -0.01 -0.03 0.00 -0.03 0.02 0.01 0.02 -0.01 0.00 0.03 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.04 -0.02 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.03 -0.02 -0.01 0.01 0.00 0.00 0.03 -0.03 0.02 0.01 0.00 0.00 0.03 -0.01 0.01 -0.01 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.03 0.01 -0.01 0.06 0.03 -0.10 -0.31 0.19 0.00 0.02 -0.01 0.01 0.01 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